Entering Gaussian System, Link 0=/prod/G09/g09d1/g09 Initial command: /prod/G09/g09d1/l1.exe "/tmp/mbesora/136151.201401231905/Gau-980939.inp" -scrdir="/tmp/mbesora/136151.201401231905/" Entering Link 1 = /prod/G09/g09d1/l1.exe PID= 980952. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 23-Jan-2014 ****************************************** %nproc=4 Will use up to 4 processors via shared memory. %mem=10200MB %chk=/cescascratch/mbesora/PBEDTolPdPPh3.chk ---------------------------------------------------------------------- #p pbepbe/gen EmpiricalDispersion=GD3 nosymm opt scrf=(SMD,solvent=tol uene) pseudo=(read) freq ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=13,74=1009,124=31/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=13,74=1009,82=7,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Thu Jan 23 19:05:06 2014, MaxMem= 1336934400 cpu: 0.4 (Enter /prod/G09/g09d1/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 15 0 1.23906 0.03038 -0.32564 6 0 -0.45292 -0.35351 -0.98449 6 0 1.47119 -1.25708 0.99087 6 0 0.9699 1.58367 0.65392 6 0 1.18523 2.81732 0.0021 6 0 0.96348 4.02798 0.67913 6 0 0.54118 4.0171 2.02218 6 0 0.33675 2.79119 2.68086 6 0 0.54728 1.57836 2.00003 1 0 1.53595 2.81624 -1.03314 1 0 1.13108 4.97592 0.16431 1 0 0.37905 4.95705 2.55294 1 0 0.01432 2.77639 3.72376 1 0 0.38179 0.63201 2.51611 6 0 0.39871 -1.97394 1.56241 6 0 0.63872 -2.92251 2.57331 6 0 1.94919 -3.15738 3.0265 6 0 3.02333 -2.44531 2.45891 6 0 2.78594 -1.50651 1.44159 1 0 -0.62123 -1.79499 1.2203 1 0 -0.19823 -3.47449 3.00551 1 0 2.13365 -3.89455 3.81007 1 0 4.04396 -2.62868 2.80013 1 0 3.61776 -0.9678 0.98079 6 0 -0.54541 -1.2765 -2.04936 6 0 -1.79813 -1.63997 -2.56972 6 0 -2.97319 -1.07024 -2.04245 6 0 -2.88694 -0.14056 -0.99096 6 0 -1.63313 0.21415 -0.46023 1 0 -3.94676 -1.34403 -2.45309 1 0 -1.57789 0.93057 0.35984 46 0 2.80748 0.13467 -1.809 1 0 0.37134 -1.69801 -2.46931 1 0 -1.85707 -2.35727 -3.39052 1 0 -3.79328 0.30894 -0.58055 NAtoms= 35 NQM= 35 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 31 12 12 12 12 12 12 12 12 1 AtmWgt= 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 1 0 0 0 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 1.1316000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 15.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 1 12 12 12 12 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 1 1 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 1 1 12 12 12 12 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 1 1 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 31 32 33 34 35 IAtWgt= 1 106 1 1 1 AtmWgt= 1.0078250 105.9032000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 46.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Jan 23 19:05:06 2014, MaxMem= 1336934400 cpu: 2.0 (Enter /prod/G09/g09d1/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8559 estimate D2E/DX2 ! ! R2 R(1,3) 1.856 estimate D2E/DX2 ! ! R3 R(1,4) 1.856 estimate D2E/DX2 ! ! R4 R(1,32) 2.1613 estimate D2E/DX2 ! ! R5 R(2,25) 1.4122 estimate D2E/DX2 ! ! R6 R(2,29) 1.4107 estimate D2E/DX2 ! ! R7 R(3,15) 1.4109 estimate D2E/DX2 ! ! R8 R(3,19) 1.4121 estimate D2E/DX2 ! ! R9 R(4,5) 1.4118 estimate D2E/DX2 ! ! R10 R(4,9) 1.4109 estimate D2E/DX2 ! ! R11 R(5,6) 1.4047 estimate D2E/DX2 ! ! R12 R(5,10) 1.093 estimate D2E/DX2 ! ! R13 R(6,7) 1.4079 estimate D2E/DX2 ! ! R14 R(6,11) 1.0917 estimate D2E/DX2 ! ! R15 R(7,8) 1.4066 estimate D2E/DX2 ! ! R16 R(7,12) 1.0916 estimate D2E/DX2 ! ! R17 R(8,9) 1.4067 estimate D2E/DX2 ! ! R18 R(8,13) 1.0917 estimate D2E/DX2 ! ! R19 R(9,14) 1.0906 estimate D2E/DX2 ! ! R20 R(15,16) 1.4069 estimate D2E/DX2 ! ! R21 R(15,20) 1.0906 estimate D2E/DX2 ! ! R22 R(16,17) 1.4064 estimate D2E/DX2 ! ! R23 R(16,21) 1.0918 estimate D2E/DX2 ! ! R24 R(17,18) 1.4082 estimate D2E/DX2 ! ! R25 R(17,22) 1.0915 estimate D2E/DX2 ! ! R26 R(18,19) 1.4045 estimate D2E/DX2 ! ! R27 R(18,23) 1.0917 estimate D2E/DX2 ! ! R28 R(19,24) 1.0929 estimate D2E/DX2 ! ! R29 R(25,26) 1.4043 estimate D2E/DX2 ! ! R30 R(25,33) 1.0929 estimate D2E/DX2 ! ! R31 R(26,27) 1.4083 estimate D2E/DX2 ! ! R32 R(26,34) 1.0917 estimate D2E/DX2 ! ! R33 R(27,28) 1.4062 estimate D2E/DX2 ! ! R34 R(27,30) 1.0915 estimate D2E/DX2 ! ! R35 R(28,29) 1.407 estimate D2E/DX2 ! ! R36 R(28,35) 1.0918 estimate D2E/DX2 ! ! R37 R(29,31) 1.0903 estimate D2E/DX2 ! ! A1 A(2,1,3) 102.8473 estimate D2E/DX2 ! ! A2 A(2,1,4) 103.1951 estimate D2E/DX2 ! ! A3 A(2,1,32) 115.3363 estimate D2E/DX2 ! ! A4 A(3,1,4) 102.9623 estimate D2E/DX2 ! ! A5 A(3,1,32) 115.4391 estimate D2E/DX2 ! ! A6 A(4,1,32) 115.2833 estimate D2E/DX2 ! ! A7 A(1,2,25) 117.5543 estimate D2E/DX2 ! ! A8 A(1,2,29) 123.201 estimate D2E/DX2 ! ! A9 A(25,2,29) 119.2374 estimate D2E/DX2 ! ! A10 A(1,3,15) 123.005 estimate D2E/DX2 ! ! A11 A(1,3,19) 117.7361 estimate D2E/DX2 ! ! A12 A(15,3,19) 119.254 estimate D2E/DX2 ! ! A13 A(1,4,5) 117.7432 estimate D2E/DX2 ! ! A14 A(1,4,9) 122.9455 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.3059 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.4313 estimate D2E/DX2 ! ! A17 A(4,5,10) 119.0364 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.5298 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0295 estimate D2E/DX2 ! ! A20 A(5,6,11) 119.7925 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.174 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.8044 estimate D2E/DX2 ! ! A23 A(6,7,12) 120.1146 estimate D2E/DX2 ! ! A24 A(8,7,12) 120.0799 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.2008 estimate D2E/DX2 ! ! A26 A(7,8,13) 120.1382 estimate D2E/DX2 ! ! A27 A(9,8,13) 119.6609 estimate D2E/DX2 ! ! A28 A(4,9,8) 120.2218 estimate D2E/DX2 ! ! A29 A(4,9,14) 120.0142 estimate D2E/DX2 ! ! A30 A(8,9,14) 119.764 estimate D2E/DX2 ! ! A31 A(3,15,16) 120.2619 estimate D2E/DX2 ! ! A32 A(3,15,20) 120.0292 estimate D2E/DX2 ! ! A33 A(16,15,20) 119.7089 estimate D2E/DX2 ! ! A34 A(15,16,17) 120.2058 estimate D2E/DX2 ! ! A35 A(15,16,21) 119.6402 estimate D2E/DX2 ! ! A36 A(17,16,21) 120.1539 estimate D2E/DX2 ! ! A37 A(16,17,18) 119.7648 estimate D2E/DX2 ! ! A38 A(16,17,22) 120.1046 estimate D2E/DX2 ! ! A39 A(18,17,22) 120.129 estimate D2E/DX2 ! ! A40 A(17,18,19) 120.0671 estimate D2E/DX2 ! ! A41 A(17,18,23) 120.1475 estimate D2E/DX2 ! ! A42 A(19,18,23) 119.782 estimate D2E/DX2 ! ! A43 A(3,19,18) 120.4409 estimate D2E/DX2 ! ! A44 A(3,19,24) 119.1435 estimate D2E/DX2 ! ! A45 A(18,19,24) 120.412 estimate D2E/DX2 ! ! A46 A(2,25,26) 120.4621 estimate D2E/DX2 ! ! A47 A(2,25,33) 119.1341 estimate D2E/DX2 ! ! A48 A(26,25,33) 120.4017 estimate D2E/DX2 ! ! A49 A(25,26,27) 120.0568 estimate D2E/DX2 ! ! A50 A(25,26,34) 119.7899 estimate D2E/DX2 ! ! A51 A(27,26,34) 120.1504 estimate D2E/DX2 ! ! A52 A(26,27,28) 119.7515 estimate D2E/DX2 ! ! A53 A(26,27,30) 120.1246 estimate D2E/DX2 ! ! A54 A(28,27,30) 120.1226 estimate D2E/DX2 ! ! A55 A(27,28,29) 120.2253 estimate D2E/DX2 ! ! A56 A(27,28,35) 120.1577 estimate D2E/DX2 ! ! A57 A(29,28,35) 119.6169 estimate D2E/DX2 ! ! A58 A(2,29,28) 120.2601 estimate D2E/DX2 ! ! A59 A(2,29,31) 120.1023 estimate D2E/DX2 ! ! A60 A(28,29,31) 119.6376 estimate D2E/DX2 ! ! D1 D(3,1,2,25) -89.1265 estimate D2E/DX2 ! ! D2 D(3,1,2,29) 89.8881 estimate D2E/DX2 ! ! D3 D(4,1,2,25) 164.0288 estimate D2E/DX2 ! ! D4 D(4,1,2,29) -16.9567 estimate D2E/DX2 ! ! D5 D(32,1,2,25) 37.4183 estimate D2E/DX2 ! ! D6 D(32,1,2,29) -143.5671 estimate D2E/DX2 ! ! D7 D(2,1,3,15) -18.4955 estimate D2E/DX2 ! ! D8 D(2,1,3,19) 162.3134 estimate D2E/DX2 ! ! D9 D(4,1,3,15) 88.5268 estimate D2E/DX2 ! ! D10 D(4,1,3,19) -90.6643 estimate D2E/DX2 ! ! D11 D(32,1,3,15) -144.9744 estimate D2E/DX2 ! ! D12 D(32,1,3,19) 35.8345 estimate D2E/DX2 ! ! D13 D(2,1,4,5) -93.3025 estimate D2E/DX2 ! ! D14 D(2,1,4,9) 85.8375 estimate D2E/DX2 ! ! D15 D(3,1,4,5) 159.94 estimate D2E/DX2 ! ! D16 D(3,1,4,9) -20.92 estimate D2E/DX2 ! ! D17 D(32,1,4,5) 33.3417 estimate D2E/DX2 ! ! D18 D(32,1,4,9) -147.5184 estimate D2E/DX2 ! ! D19 D(1,2,25,26) 178.202 estimate D2E/DX2 ! ! D20 D(1,2,25,33) -2.3221 estimate D2E/DX2 ! ! D21 D(29,2,25,26) -0.8531 estimate D2E/DX2 ! ! D22 D(29,2,25,33) 178.6228 estimate D2E/DX2 ! ! D23 D(1,2,29,28) -178.7769 estimate D2E/DX2 ! ! D24 D(1,2,29,31) 1.19 estimate D2E/DX2 ! ! D25 D(25,2,29,28) 0.2219 estimate D2E/DX2 ! ! D26 D(25,2,29,31) -179.8112 estimate D2E/DX2 ! ! D27 D(1,3,15,16) -178.9484 estimate D2E/DX2 ! ! D28 D(1,3,15,20) 1.129 estimate D2E/DX2 ! ! D29 D(19,3,15,16) 0.231 estimate D2E/DX2 ! ! D30 D(19,3,15,20) -179.6916 estimate D2E/DX2 ! ! D31 D(1,3,19,18) 178.4377 estimate D2E/DX2 ! ! D32 D(1,3,19,24) -2.2461 estimate D2E/DX2 ! ! D33 D(15,3,19,18) -0.7848 estimate D2E/DX2 ! ! D34 D(15,3,19,24) 178.5314 estimate D2E/DX2 ! ! D35 D(1,4,5,6) 178.2823 estimate D2E/DX2 ! ! D36 D(1,4,5,10) -2.2999 estimate D2E/DX2 ! ! D37 D(9,4,5,6) -0.8901 estimate D2E/DX2 ! ! D38 D(9,4,5,10) 178.5277 estimate D2E/DX2 ! ! D39 D(1,4,9,8) -178.798 estimate D2E/DX2 ! ! D40 D(1,4,9,14) 1.147 estimate D2E/DX2 ! ! D41 D(5,4,9,8) 0.3291 estimate D2E/DX2 ! ! D42 D(5,4,9,14) -179.7259 estimate D2E/DX2 ! ! D43 D(4,5,6,7) 0.8683 estimate D2E/DX2 ! ! D44 D(4,5,6,11) -179.8593 estimate D2E/DX2 ! ! D45 D(10,5,6,7) -178.5408 estimate D2E/DX2 ! ! D46 D(10,5,6,11) 0.7316 estimate D2E/DX2 ! ! D47 D(5,6,7,8) -0.2786 estimate D2E/DX2 ! ! D48 D(5,6,7,12) 179.3259 estimate D2E/DX2 ! ! D49 D(11,6,7,8) -179.5482 estimate D2E/DX2 ! ! D50 D(11,6,7,12) 0.0563 estimate D2E/DX2 ! ! D51 D(6,7,8,9) -0.2801 estimate D2E/DX2 ! ! D52 D(6,7,8,13) 179.6833 estimate D2E/DX2 ! ! D53 D(12,7,8,9) -179.8847 estimate D2E/DX2 ! ! D54 D(12,7,8,13) 0.0787 estimate D2E/DX2 ! ! D55 D(7,8,9,4) 0.2529 estimate D2E/DX2 ! ! D56 D(7,8,9,14) -179.6923 estimate D2E/DX2 ! ! D57 D(13,8,9,4) -179.7106 estimate D2E/DX2 ! ! D58 D(13,8,9,14) 0.3442 estimate D2E/DX2 ! ! D59 D(3,15,16,17) 0.357 estimate D2E/DX2 ! ! D60 D(3,15,16,21) -179.7414 estimate D2E/DX2 ! ! D61 D(20,15,16,17) -179.7202 estimate D2E/DX2 ! ! D62 D(20,15,16,21) 0.1814 estimate D2E/DX2 ! ! D63 D(15,16,17,18) -0.3954 estimate D2E/DX2 ! ! D64 D(15,16,17,22) -179.9286 estimate D2E/DX2 ! ! D65 D(21,16,17,18) 179.7035 estimate D2E/DX2 ! ! D66 D(21,16,17,22) 0.1703 estimate D2E/DX2 ! ! D67 D(16,17,18,19) -0.1566 estimate D2E/DX2 ! ! D68 D(16,17,18,23) -179.4893 estimate D2E/DX2 ! ! D69 D(22,17,18,19) 179.3764 estimate D2E/DX2 ! ! D70 D(22,17,18,23) 0.0438 estimate D2E/DX2 ! ! D71 D(17,18,19,3) 0.7509 estimate D2E/DX2 ! ! D72 D(17,18,19,24) -178.5566 estimate D2E/DX2 ! ! D73 D(23,18,19,3) -179.914 estimate D2E/DX2 ! ! D74 D(23,18,19,24) 0.7785 estimate D2E/DX2 ! ! D75 D(2,25,26,27) 0.8551 estimate D2E/DX2 ! ! D76 D(2,25,26,34) -179.7739 estimate D2E/DX2 ! ! D77 D(33,25,26,27) -178.6141 estimate D2E/DX2 ! ! D78 D(33,25,26,34) 0.7569 estimate D2E/DX2 ! ! D79 D(25,26,27,28) -0.2188 estimate D2E/DX2 ! ! D80 D(25,26,27,30) 179.3563 estimate D2E/DX2 ! ! D81 D(34,26,27,28) -179.5875 estimate D2E/DX2 ! ! D82 D(34,26,27,30) -0.0124 estimate D2E/DX2 ! ! D83 D(26,27,28,29) -0.4103 estimate D2E/DX2 ! ! D84 D(26,27,28,35) 179.6956 estimate D2E/DX2 ! ! D85 D(30,27,28,29) -179.9854 estimate D2E/DX2 ! ! D86 D(30,27,28,35) 0.1205 estimate D2E/DX2 ! ! D87 D(27,28,29,2) 0.4074 estimate D2E/DX2 ! ! D88 D(27,28,29,31) -179.5596 estimate D2E/DX2 ! ! D89 D(35,28,29,2) -179.6979 estimate D2E/DX2 ! ! D90 D(35,28,29,31) 0.3351 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 197 maximum allowed number of steps= 210. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 23 19:05:07 2014, MaxMem= 1336934400 cpu: 0.1 (Enter /prod/G09/g09d1/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.239064 0.030383 -0.325642 2 6 0 -0.452915 -0.353507 -0.984489 3 6 0 1.471190 -1.257084 0.990867 4 6 0 0.969902 1.583668 0.653924 5 6 0 1.185232 2.817322 0.002101 6 6 0 0.963480 4.027982 0.679130 7 6 0 0.541182 4.017095 2.022180 8 6 0 0.336754 2.791192 2.680863 9 6 0 0.547277 1.578360 2.000032 10 1 0 1.535948 2.816243 -1.033140 11 1 0 1.131081 4.975923 0.164313 12 1 0 0.379050 4.957049 2.552944 13 1 0 0.014318 2.776393 3.723761 14 1 0 0.381789 0.632011 2.516111 15 6 0 0.398714 -1.973939 1.562413 16 6 0 0.638724 -2.922511 2.573307 17 6 0 1.949194 -3.157379 3.026497 18 6 0 3.023335 -2.445310 2.458909 19 6 0 2.785936 -1.506513 1.441591 20 1 0 -0.621227 -1.794985 1.220299 21 1 0 -0.198227 -3.474487 3.005512 22 1 0 2.133651 -3.894546 3.810067 23 1 0 4.043962 -2.628678 2.800126 24 1 0 3.617763 -0.967798 0.980790 25 6 0 -0.545410 -1.276503 -2.049364 26 6 0 -1.798126 -1.639966 -2.569717 27 6 0 -2.973189 -1.070236 -2.042450 28 6 0 -2.886943 -0.140556 -0.990963 29 6 0 -1.633126 0.214151 -0.460229 30 1 0 -3.946762 -1.344029 -2.453090 31 1 0 -1.577893 0.930572 0.359837 32 46 0 2.807481 0.134673 -1.809004 33 1 0 0.371337 -1.698006 -2.469306 34 1 0 -1.857065 -2.357272 -3.390515 35 1 0 -3.793284 0.308939 -0.580545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.855867 0.000000 3 C 1.855977 2.901838 0.000000 4 C 1.855988 2.908858 2.904254 0.000000 5 C 2.806660 3.702842 4.202406 1.411787 0.000000 6 C 4.131139 4.896044 5.318540 2.444452 1.404721 7 C 4.679015 5.397263 5.453942 2.824445 2.436180 8 C 4.180347 4.893620 4.531178 2.442841 2.810047 9 C 2.878118 3.693218 3.148297 1.410903 2.435927 10 H 2.889586 3.742360 4.548933 2.164679 1.093036 11 H 4.970924 5.677289 6.296764 3.431194 2.165364 12 H 5.770435 6.434874 6.499869 3.916003 3.425662 13 H 5.043633 5.672936 5.085285 3.429232 3.901726 14 H 3.028603 3.731243 2.661173 2.172388 3.426565 15 C 2.878931 3.136524 1.410940 3.715935 5.099938 16 C 4.181375 4.522098 2.443514 4.909110 6.313118 17 C 4.680058 5.451590 2.825491 5.391256 6.740005 18 C 4.131150 5.321367 2.444623 4.869006 6.091783 19 C 2.806773 4.207784 1.412064 3.669825 4.830107 20 H 3.030278 2.639560 2.172599 3.777270 5.101047 21 H 5.044453 5.072030 3.429668 5.699072 7.107833 22 H 5.771433 6.497465 3.917008 6.428560 7.774913 23 H 4.970763 6.302509 3.431304 5.639139 6.757233 24 H 2.891598 4.561808 2.166002 3.691610 4.604582 25 C 2.804196 1.412245 3.648295 4.217169 4.895205 26 C 4.129220 2.444896 4.848998 5.333447 5.948285 27 C 4.679943 2.825732 5.384090 5.464577 6.048616 28 C 4.182799 2.443334 4.916056 4.533636 5.130090 29 C 2.881208 1.410667 3.729208 3.145261 3.864374 30 H 5.771294 3.917255 6.420483 6.511415 7.048558 31 H 3.035699 2.172935 3.805384 2.646560 3.364916 32 Pd 2.161289 3.398283 3.400285 3.397396 3.620552 33 H 2.887139 2.166045 3.657443 4.569708 5.211378 34 H 4.967933 3.431570 5.611079 6.315080 6.895059 35 H 5.046493 3.429296 5.712832 5.082990 5.605094 6 7 8 9 10 6 C 0.000000 7 C 1.407920 0.000000 8 C 2.435030 1.406589 0.000000 9 C 2.814010 2.438843 1.406703 0.000000 10 H 2.174373 3.430246 3.902885 3.421981 0.000000 11 H 1.091659 2.172326 3.425935 3.905653 2.502405 12 H 2.171613 1.091563 2.170043 3.427762 4.333758 13 H 3.425954 2.170784 1.091705 2.165772 4.994502 14 H 3.904546 3.424641 2.165926 1.090550 4.324365 15 C 6.092799 6.010339 4.895022 3.582235 5.565612 16 C 7.211292 6.962140 5.722688 4.538155 6.837015 17 C 7.623069 7.379988 6.172918 5.044425 7.234334 18 C 7.022402 6.936461 5.889646 4.746720 6.487732 19 C 5.876506 5.990513 5.099466 3.852258 5.135463 20 H 6.058969 5.981177 4.907545 3.654154 5.567299 21 H 7.940318 7.591934 6.296851 5.205577 7.674070 22 H 8.598751 8.265988 7.014487 5.978755 8.297505 23 H 7.635386 7.552547 6.567542 5.528664 7.115562 24 H 5.665160 5.949706 5.271174 4.116996 4.765379 25 C 6.152966 6.766117 6.300746 5.073639 4.702694 26 C 7.092750 7.652465 7.194544 6.061447 5.773640 27 C 6.992581 7.399524 6.940896 5.979164 6.037859 28 C 5.915376 6.173907 5.698217 4.867709 5.320376 29 C 4.752453 5.035112 4.515310 3.559229 4.140307 30 H 7.923369 8.301285 7.861681 6.969006 7.027391 31 H 4.019263 4.096399 3.537646 2.761561 3.897710 32 Pd 4.974837 5.906546 5.772390 4.658488 3.067504 33 H 6.561267 7.270810 6.832155 5.544413 4.878251 34 H 8.080158 8.699506 8.257188 7.094227 6.620801 35 H 6.168052 6.269944 5.818554 5.206849 5.906956 11 12 13 14 15 11 H 0.000000 12 H 2.504289 0.000000 13 H 4.330677 2.501820 0.000000 14 H 4.996195 4.325196 2.488338 0.000000 15 C 7.126824 7.001438 5.233053 2.775032 0.000000 16 C 8.272299 7.883864 5.847301 3.564255 1.406876 17 C 8.660947 8.278499 6.280093 4.132400 2.438865 18 C 7.995029 7.861043 6.157939 4.055976 2.813278 19 C 6.811164 6.986118 5.588689 3.392315 2.435552 20 H 7.073251 6.954600 5.250594 2.928392 1.090571 21 H 9.013817 8.463384 6.295598 4.176034 2.165760 22 H 9.642712 9.110967 7.000032 5.023252 3.427927 23 H 8.559342 8.428282 6.804846 4.911646 3.904926 24 H 6.494462 6.932874 5.876025 3.922770 3.422409 25 C 6.841332 7.803399 7.075891 5.034450 3.797726 26 C 7.734673 8.631475 7.899180 5.981601 4.691710 27 C 7.633536 8.287540 7.547910 5.910499 5.018112 28 C 6.607385 7.015095 6.257358 4.856031 4.547149 29 C 5.541242 5.968513 5.175416 3.618437 3.606549 30 H 8.519218 9.136553 8.415552 6.879974 5.950144 31 H 4.872539 4.985164 4.154296 2.928995 3.713401 32 Pd 5.490173 6.941122 6.737354 4.983768 4.649178 33 H 7.214880 8.337434 7.648646 5.503042 4.041243 34 H 8.679952 9.686290 8.970480 6.988312 5.455912 35 H 6.825315 6.987993 6.254056 5.208156 5.232270 16 17 18 19 20 16 C 0.000000 17 C 1.406370 0.000000 18 C 2.434579 1.408182 0.000000 19 C 2.810045 2.436683 1.404505 0.000000 20 H 2.165507 3.424257 3.903833 3.426506 0.000000 21 H 1.091772 2.170810 3.425849 3.901794 2.487296 22 H 2.170077 1.091523 2.171969 3.426055 4.324859 23 H 3.425410 2.172285 1.091665 2.165064 4.995487 24 H 3.902779 3.429767 2.172837 1.092926 4.325580 25 C 5.047831 5.960294 5.867416 4.830894 3.311385 26 C 5.833854 6.903808 7.012998 6.092785 3.971567 27 C 6.146711 7.367513 7.623081 6.745102 4.086871 28 C 5.733552 6.973480 7.221142 6.321765 3.572154 29 C 4.919582 6.029717 6.105467 5.109375 2.807978 30 H 6.984480 8.250843 8.597837 7.779728 4.975573 31 H 4.965792 6.021857 6.080623 5.113959 3.014012 32 Pd 5.766674 5.912388 4.991792 3.641473 4.965511 33 H 5.196042 5.901123 5.646137 4.600225 3.822012 34 H 6.489656 7.503721 7.618518 6.755035 4.806565 35 H 6.327065 7.615915 7.955530 7.118359 4.210877 21 22 23 24 25 21 H 0.000000 22 H 2.502282 0.000000 23 H 4.330559 2.504334 0.000000 24 H 4.994474 4.332811 2.500030 0.000000 25 C 5.522992 6.954455 6.812361 5.158405 0.000000 26 C 6.083447 7.825832 7.996422 6.510742 1.404340 27 C 6.242015 8.264895 8.667162 7.251974 2.436535 28 C 5.857995 7.896119 8.282545 6.847141 2.809513 29 C 5.260831 7.021782 7.137291 5.571838 2.435267 30 H 6.956055 9.094157 9.648745 8.315956 3.425894 31 H 5.320491 6.997243 7.087209 5.566348 3.426580 32 Pd 6.726060 6.947130 5.514442 3.107242 3.645692 33 H 5.783936 6.881938 6.490088 4.793292 1.092905 34 H 6.701423 8.374808 8.556858 7.142317 2.164991 35 H 6.332342 8.489718 9.026680 7.680589 3.901249 26 27 28 29 30 26 C 0.000000 27 C 1.408324 0.000000 28 C 2.434382 1.406189 0.000000 29 C 2.813346 2.439025 1.406966 0.000000 30 H 2.172054 1.091527 2.170110 3.428167 0.000000 31 H 3.903646 3.423604 2.164622 1.090329 4.324108 32 Pd 4.993961 5.909522 5.759462 4.641605 6.944149 33 H 2.172561 3.429600 3.902248 3.422076 4.332614 34 H 1.091655 2.172435 3.425249 3.904989 2.504448 35 H 3.425740 2.170679 1.091761 2.165582 2.502455 31 32 33 34 35 31 H 0.000000 32 Pd 4.956696 0.000000 33 H 4.325849 3.119216 0.000000 34 H 4.995297 5.519869 2.499807 0.000000 35 H 2.485700 6.716366 4.993928 4.330538 0.000000 Symmetry turned off by external request. Stoichiometry C18H15PPd Framework group C1[X(C18H15PPd)] Deg. of freedom 99 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2193608 0.2179272 0.2097093 Leave Link 202 at Thu Jan 23 19:05:07 2014, MaxMem= 1336934400 cpu: 0.0 (Enter /prod/G09/g09d1/l301.exe) General basis read from cards: (5D, 7F) Centers: 10 11 12 13 14 20 21 22 23 24 Centers: 30 31 33 34 35 2 3 4 5 6 Centers: 7 8 9 15 16 17 18 19 25 26 Centers: 27 28 29 1 6-31+g** **** Centers: 32 SDD **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 15 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 46 18 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 12.4300000 240.22904000 0.00000000 2 6.1707590 35.17194300 0.00000000 P - G 2 11.0800000 170.41727600 0.00000000 2 5.8295540 28.47213300 0.00000000 D - G 2 9.5100000 69.01384500 0.00000000 2 4.1397810 11.75086200 0.00000000 F - G 2 13.2700000 -31.92955400 0.00000000 2 6.6300000 -5.39821700 0.00000000 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 457 basis functions, 802 primitive gaussians, 479 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1719.3733379392 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0244785647 Hartrees. Nuclear repulsion after empirical dispersion term = 1719.3488593745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 35 GePol: Total number of spheres = 35 GePol: Number of exposed spheres = 35 (100.00%) GePol: Number of points = 2821 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-10 GePol: Maximum weight of points = 0.21314 GePol: Number of points with low weight = 179 GePol: Fraction of low-weight points (<1% of avg) = 6.35% GePol: Cavity surface area = 312.967 Ang**2 GePol: Cavity volume = 294.685 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0118287630 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1719.3370306116 Hartrees. Leave Link 301 at Thu Jan 23 19:05:07 2014, MaxMem= 1336934400 cpu: 0.7 (Enter /prod/G09/g09d1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10952 LenP2D= 32702. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 1.27D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 474 474 474 474 474 MxSgAt= 35 MxSgA2= 35. Leave Link 302 at Thu Jan 23 19:05:09 2014, MaxMem= 1336934400 cpu: 5.1 (Enter /prod/G09/g09d1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 23 19:05:09 2014, MaxMem= 1336934400 cpu: 0.6 (Enter /prod/G09/g09d1/l401.exe) ExpMin= 1.60D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1163.71414452207 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Jan 23 19:05:22 2014, MaxMem= 1336934400 cpu: 48.4 (Enter /prod/G09/g09d1/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 712691 IEndB= 712691 NGot= 1336934400 MDV= 1336468270 LenX= 1336468270 LenY= 1336238350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 23874123. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2697 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 6.07D-14 for 2034 1983. E= -1155.84873986739 DIIS: error= 8.99D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1155.84873986739 IErMin= 1 ErrMin= 8.99D-02 ErrMax= 8.99D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D+00 BMatP= 5.76D+00 IDIUse=3 WtCom= 1.01D-01 WtEn= 8.99D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.079 Goal= None Shift= 0.000 GapD= 0.079 DampG=0.500 DampE=0.250 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=1.13D+01 MaxDP=1.27D+03 OVMax= 9.73D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D+00 CP: 3.00D+00 E= -1158.04060590128 Delta-E= -2.191866033891 Rises=F Damp=T DIIS: error= 4.62D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1158.04060590128 IErMin= 2 ErrMin= 4.62D-02 ErrMax= 4.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D+00 BMatP= 5.76D+00 IDIUse=3 WtCom= 5.38D-01 WtEn= 4.62D-01 Coeff-Com: -0.871D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.469D+00 0.147D+01 Gap= -0.007 Goal= None Shift= 0.000 RMSDP=1.14D+00 MaxDP=1.13D+02 DE=-2.19D+00 OVMax= 9.69D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.54D-01 CP: 1.38D+00 2.49D-01 E= -1160.19341788424 Delta-E= -2.152811982965 Rises=F Damp=F DIIS: error= 6.54D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1160.19341788424 IErMin= 2 ErrMin= 4.62D-02 ErrMax= 6.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D+00 BMatP= 1.49D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.335D+00 0.771D-02 0.657D+00 Coeff: 0.335D+00 0.771D-02 0.657D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=5.21D-01 MaxDP=4.36D+01 DE=-2.15D+00 OVMax= 7.02D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 2.95D-01 CP: 2.72D+00 4.74D-02 1.49D-01 E= -1156.77076560199 Delta-E= 3.422652282254 Rises=F Damp=F DIIS: error= 8.41D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1160.19341788424 IErMin= 2 ErrMin= 4.62D-02 ErrMax= 8.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D+00 BMatP= 1.49D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.288D+00 0.289D-02 0.512D+00 0.197D+00 Coeff: 0.288D+00 0.289D-02 0.512D+00 0.197D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.49D-01 MaxDP=3.87D+01 DE= 3.42D+00 OVMax= 8.07D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.91D-02 CP: 9.12D-01 2.45D-02 7.28D-02 2.55D-01 E= -1163.04897973474 Delta-E= -6.278214132757 Rises=F Damp=F DIIS: error= 1.04D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1163.04897973474 IErMin= 5 ErrMin= 1.04D-02 ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-01 BMatP= 1.49D+00 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 Coeff-Com: -0.153D-01 0.140D+00 0.148D+00-0.261D-01 0.754D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.137D-01 0.125D+00 0.132D+00-0.234D-01 0.780D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.07D-01 MaxDP=9.31D+00 DE=-6.28D+00 OVMax= 2.65D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 3.37D-02 CP: 5.81D-01 5.34D-03 3.60D-02 6.18D-02 2.41D-01 E= -1163.02391330732 Delta-E= 0.025066427424 Rises=F Damp=F DIIS: error= 1.36D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1163.04897973474 IErMin= 5 ErrMin= 1.04D-02 ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-01 BMatP= 1.50D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.528D+00 0.472D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.528D+00 0.472D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=3.01D-02 MaxDP=2.86D+00 DE= 2.51D-02 OVMax= 1.87D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 1.51D-02 CP: 5.01D-01 5.59D-03 3.61D-02 8.14D-02 5.07D-01 CP: 6.08D-01 E= -1163.11501849002 Delta-E= -0.091105182695 Rises=F Damp=F DIIS: error= 1.54D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1163.11501849002 IErMin= 5 ErrMin= 1.04D-02 ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-02 BMatP= 1.50D-01 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 EnCoef did 4 forward-backward iterations Coeff-Com: 0.541D-02-0.996D-02 0.449D-02-0.113D-02 0.380D+00 0.351D+00 Coeff-Com: 0.270D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.302D+00 0.304D+00 Coeff-En: 0.394D+00 Coeff: 0.485D-02-0.893D-02 0.403D-02-0.101D-02 0.372D+00 0.346D+00 Coeff: 0.283D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.02D-02 MaxDP=2.45D+00 DE=-9.11D-02 OVMax= 1.04D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 7.97D-03 CP: 6.21D-01 7.11D-03 3.65D-02 1.13D-01 4.90D-01 CP: 6.07D-01 3.74D-01 E= -1163.22172480780 Delta-E= -0.106706317787 Rises=F Damp=F DIIS: error= 2.58D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1163.22172480780 IErMin= 8 ErrMin= 2.58D-03 ErrMax= 2.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-03 BMatP= 8.91D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.58D-02 Coeff-Com: -0.121D-01 0.140D-01 0.108D-01 0.101D-02 0.142D+00 0.155D+00 Coeff-Com: 0.176D+00 0.514D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.119D-01 0.988D+00 Coeff: -0.118D-01 0.136D-01 0.105D-01 0.986D-03 0.138D+00 0.151D+00 Coeff: 0.172D+00 0.526D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.58D-03 MaxDP=5.49D-01 DE=-1.07D-01 OVMax= 1.78D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 1.73D-03 CP: 5.99D-01 7.71D-03 3.89D-02 1.11D-01 4.92D-01 CP: 6.22D-01 4.52D-01 7.68D-01 E= -1163.22703419269 Delta-E= -0.005309384892 Rises=F Damp=F DIIS: error= 4.67D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1163.22703419269 IErMin= 9 ErrMin= 4.67D-04 ErrMax= 4.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 5.20D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.67D-03 Coeff-Com: -0.319D-02 0.193D-02 0.558D-02-0.646D-04 0.455D-01 0.431D-01 Coeff-Com: 0.399D-01 0.174D+00 0.693D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.317D-02 0.192D-02 0.555D-02-0.643D-04 0.453D-01 0.429D-01 Coeff: 0.397D-01 0.174D+00 0.694D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=1.08D-01 DE=-5.31D-03 OVMax= 6.43D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 8.96D-04 CP: 6.01D-01 7.75D-03 3.92D-02 1.13D-01 4.96D-01 CP: 6.21D-01 4.49D-01 7.53D-01 9.87D-01 E= -1163.22707142393 Delta-E= -0.000037231238 Rises=F Damp=F DIIS: error= 3.80D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1163.22707142393 IErMin=10 ErrMin= 3.80D-04 ErrMax= 3.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 1.49D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03 Coeff-Com: 0.873D-03-0.257D-02 0.131D-02 0.198D-04 0.797D-02 0.289D-02 Coeff-Com: -0.669D-02-0.386D-01 0.518D+00 0.517D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.457D+00 0.543D+00 Coeff: 0.870D-03-0.256D-02 0.131D-02 0.198D-04 0.794D-02 0.288D-02 Coeff: -0.667D-02-0.384D-01 0.518D+00 0.517D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.55D-04 MaxDP=5.56D-02 DE=-3.72D-05 OVMax= 3.85D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 4.78D-04 CP: 6.01D-01 7.91D-03 3.97D-02 1.13D-01 5.00D-01 CP: 6.19D-01 4.53D-01 7.54D-01 1.08D+00 7.49D-01 E= -1163.22722466622 Delta-E= -0.000153242289 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1163.22722466622 IErMin=11 ErrMin= 1.50D-04 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.49D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03 Coeff-Com: 0.405D-03-0.899D-03 0.335D-03 0.915D-04 0.101D-02 0.161D-03 Coeff-Com: -0.503D-02-0.510D-01 0.241D+00 0.315D+00 0.499D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.405D-03-0.898D-03 0.334D-03 0.914D-04 0.101D-02 0.161D-03 Coeff: -0.502D-02-0.510D-01 0.240D+00 0.314D+00 0.500D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.79D-04 MaxDP=1.87D-02 DE=-1.53D-04 OVMax= 1.33D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.24D-04 CP: 6.01D-01 7.91D-03 3.97D-02 1.13D-01 4.99D-01 CP: 6.19D-01 4.52D-01 7.48D-01 1.09D+00 8.03D-01 CP: 5.42D-01 E= -1163.22724225542 Delta-E= -0.000017589196 Rises=F Damp=F DIIS: error= 4.31D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1163.22724225542 IErMin=12 ErrMin= 4.31D-05 ErrMax= 4.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 1.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.586D-04-0.119D-03 0.124D-03 0.531D-04-0.666D-03-0.158D-03 Coeff-Com: -0.290D-02-0.349D-01 0.104D+00 0.156D+00 0.358D+00 0.421D+00 Coeff: 0.586D-04-0.119D-03 0.124D-03 0.531D-04-0.666D-03-0.158D-03 Coeff: -0.290D-02-0.349D-01 0.104D+00 0.156D+00 0.358D+00 0.421D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=1.15D-02 DE=-1.76D-05 OVMax= 4.49D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 3.24D-05 CP: 6.01D-01 7.90D-03 3.97D-02 1.13D-01 4.98D-01 CP: 6.20D-01 4.53D-01 7.47D-01 1.11D+00 7.60D-01 CP: 5.98D-01 6.18D-01 E= -1163.22724561471 Delta-E= -0.000003359291 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1163.22724561471 IErMin=13 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 3.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D-04-0.740D-04 0.525D-04 0.137D-04-0.543D-03-0.186D-03 Coeff-Com: -0.147D-02-0.152D-01 0.303D-01 0.507D-01 0.143D+00 0.197D+00 Coeff-Com: 0.596D+00 Coeff: 0.396D-04-0.740D-04 0.525D-04 0.137D-04-0.543D-03-0.186D-03 Coeff: -0.147D-02-0.152D-01 0.303D-01 0.507D-01 0.143D+00 0.197D+00 Coeff: 0.596D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=2.23D-03 DE=-3.36D-06 OVMax= 8.29D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 6.01D-01 7.90D-03 3.97D-02 1.13D-01 4.98D-01 CP: 6.20D-01 4.53D-01 7.47D-01 1.11D+00 7.68D-01 CP: 6.00D-01 5.95D-01 7.74D-01 E= -1163.22724570542 Delta-E= -0.000000090712 Rises=F Damp=F DIIS: error= 5.56D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1163.22724570542 IErMin=14 ErrMin= 5.56D-06 ErrMax= 5.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-04-0.356D-04 0.267D-04 0.170D-05-0.305D-03-0.939D-04 Coeff-Com: -0.708D-03-0.654D-02 0.657D-02 0.145D-01 0.538D-01 0.791D-01 Coeff-Com: 0.395D+00 0.459D+00 Coeff: 0.201D-04-0.356D-04 0.267D-04 0.170D-05-0.305D-03-0.939D-04 Coeff: -0.708D-03-0.654D-02 0.657D-02 0.145D-01 0.538D-01 0.791D-01 Coeff: 0.395D+00 0.459D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=7.31D-06 MaxDP=5.40D-04 DE=-9.07D-08 OVMax= 5.69D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 4.17D-06 CP: 6.01D-01 7.90D-03 3.97D-02 1.13D-01 4.98D-01 CP: 6.20D-01 4.53D-01 7.46D-01 1.11D+00 7.66D-01 CP: 6.05D-01 5.98D-01 8.05D-01 6.75D-01 E= -1163.22724573637 Delta-E= -0.000000030951 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1163.22724573637 IErMin=15 ErrMin= 2.48D-06 ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-09 BMatP= 3.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.761D-05-0.134D-04 0.739D-05 0.147D-05-0.127D-03-0.407D-04 Coeff-Com: -0.201D-03-0.170D-02-0.201D-02-0.323D-03 0.828D-02 0.121D-01 Coeff-Com: 0.130D+00 0.294D+00 0.560D+00 Coeff: 0.761D-05-0.134D-04 0.739D-05 0.147D-05-0.127D-03-0.407D-04 Coeff: -0.201D-03-0.170D-02-0.201D-02-0.323D-03 0.828D-02 0.121D-01 Coeff: 0.130D+00 0.294D+00 0.560D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=2.22D-04 DE=-3.10D-08 OVMax= 1.68D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 6.01D-01 7.90D-03 3.97D-02 1.13D-01 4.98D-01 CP: 6.20D-01 4.53D-01 7.46D-01 1.11D+00 7.67D-01 CP: 6.05D-01 6.04D-01 8.08D-01 6.87D-01 7.33D-01 E= -1163.22724574141 Delta-E= -0.000000005034 Rises=F Damp=F DIIS: error= 7.30D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1163.22724574141 IErMin=16 ErrMin= 7.30D-07 ErrMax= 7.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-10 BMatP= 5.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D-05-0.679D-05 0.633D-06 0.107D-05-0.370D-04-0.123D-04 Coeff-Com: -0.345D-04-0.309D-03-0.195D-02-0.183D-02-0.167D-02-0.371D-02 Coeff-Com: 0.217D-01 0.116D+00 0.336D+00 0.536D+00 Coeff: 0.359D-05-0.679D-05 0.633D-06 0.107D-05-0.370D-04-0.123D-04 Coeff: -0.345D-04-0.309D-03-0.195D-02-0.183D-02-0.167D-02-0.371D-02 Coeff: 0.217D-01 0.116D+00 0.336D+00 0.536D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=1.82D-04 DE=-5.03D-09 OVMax= 6.70D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 5.08D-07 CP: 6.01D-01 7.90D-03 3.97D-02 1.13D-01 4.98D-01 CP: 6.20D-01 4.53D-01 7.46D-01 1.11D+00 7.67D-01 CP: 6.05D-01 6.01D-01 8.07D-01 6.92D-01 7.30D-01 CP: 7.55D-01 E= -1163.22724574203 Delta-E= -0.000000000628 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1163.22724574203 IErMin=17 ErrMin= 2.74D-07 ErrMax= 2.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-11 BMatP= 5.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.731D-06-0.128D-05 0.254D-06-0.195D-06-0.320D-05 0.302D-05 Coeff-Com: -0.520D-05-0.994D-04-0.610D-03-0.581D-03-0.891D-03-0.258D-02 Coeff-Com: -0.181D-02 0.330D-01 0.126D+00 0.318D+00 0.530D+00 Coeff: 0.731D-06-0.128D-05 0.254D-06-0.195D-06-0.320D-05 0.302D-05 Coeff: -0.520D-05-0.994D-04-0.610D-03-0.581D-03-0.891D-03-0.258D-02 Coeff: -0.181D-02 0.330D-01 0.126D+00 0.318D+00 0.530D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.86D-07 MaxDP=3.95D-05 DE=-6.28D-10 OVMax= 2.87D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 2.21D-07 CP: 6.01D-01 7.90D-03 3.97D-02 1.13D-01 4.98D-01 CP: 6.20D-01 4.53D-01 7.46D-01 1.11D+00 7.67D-01 CP: 6.05D-01 6.01D-01 8.08D-01 6.99D-01 7.43D-01 CP: 7.54D-01 7.46D-01 E= -1163.22724574193 Delta-E= 0.000000000099 Rises=F Damp=F DIIS: error= 6.25D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1163.22724574203 IErMin=18 ErrMin= 6.25D-08 ErrMax= 6.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 6.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-06-0.260D-06 0.783D-07-0.539D-07 0.141D-06 0.208D-05 Coeff-Com: 0.508D-06-0.311D-04-0.199D-03-0.187D-03-0.345D-03-0.106D-02 Coeff-Com: -0.213D-02 0.970D-02 0.420D-01 0.123D+00 0.273D+00 0.557D+00 Coeff: 0.190D-06-0.260D-06 0.783D-07-0.539D-07 0.141D-06 0.208D-05 Coeff: 0.508D-06-0.311D-04-0.199D-03-0.187D-03-0.345D-03-0.106D-02 Coeff: -0.213D-02 0.970D-02 0.420D-01 0.123D+00 0.273D+00 0.557D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=6.63D-06 DE= 9.87D-11 OVMax= 5.59D-07 Cycle 19 Pass 1 IDiag 1: RMSU= 5.20D-08 CP: 6.01D-01 7.90D-03 3.97D-02 1.13D-01 4.98D-01 CP: 6.20D-01 4.53D-01 7.46D-01 1.11D+00 7.67D-01 CP: 6.05D-01 6.01D-01 8.08D-01 6.99D-01 7.49D-01 CP: 7.62D-01 6.76D-01 8.79D-01 E= -1163.22724574199 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.96D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -1163.22724574203 IErMin=19 ErrMin= 1.96D-08 ErrMax= 1.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-13 BMatP= 2.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.456D-07-0.571D-07 0.823D-08-0.721D-09 0.219D-06 0.801D-06 Coeff-Com: 0.813D-06-0.104D-04-0.516D-04-0.451D-04-0.102D-03-0.364D-03 Coeff-Com: -0.949D-03 0.267D-02 0.125D-01 0.400D-01 0.106D+00 0.331D+00 Coeff-Com: 0.510D+00 Coeff: 0.456D-07-0.571D-07 0.823D-08-0.721D-09 0.219D-06 0.801D-06 Coeff: 0.813D-06-0.104D-04-0.516D-04-0.451D-04-0.102D-03-0.364D-03 Coeff: -0.949D-03 0.267D-02 0.125D-01 0.400D-01 0.106D+00 0.331D+00 Coeff: 0.510D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.33D-08 MaxDP=2.99D-06 DE=-5.46D-11 OVMax= 1.62D-07 Cycle 20 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 6.01D-01 7.90D-03 3.97D-02 1.13D-01 4.98D-01 CP: 6.20D-01 4.53D-01 7.46D-01 1.11D+00 7.67D-01 CP: 6.05D-01 6.01D-01 8.08D-01 6.99D-01 7.47D-01 CP: 7.64D-01 7.07D-01 8.71D-01 8.51D-01 E= -1163.22724574194 Delta-E= 0.000000000050 Rises=F Damp=F DIIS: error= 4.93D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -1163.22724574203 IErMin=20 ErrMin= 4.93D-09 ErrMax= 4.93D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-14 BMatP= 3.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-07-0.215D-07 0.109D-07-0.533D-08 0.679D-07 0.291D-06 Coeff-Com: 0.935D-07-0.654D-05-0.477D-05 0.202D-05-0.688D-06-0.836D-04 Coeff-Com: -0.239D-03 0.840D-03 0.372D-02 0.121D-01 0.356D-01 0.136D+00 Coeff-Com: 0.271D+00 0.541D+00 Coeff: 0.139D-07-0.215D-07 0.109D-07-0.533D-08 0.679D-07 0.291D-06 Coeff: 0.935D-07-0.654D-05-0.477D-05 0.202D-05-0.688D-06-0.836D-04 Coeff: -0.239D-03 0.840D-03 0.372D-02 0.121D-01 0.356D-01 0.136D+00 Coeff: 0.271D+00 0.541D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=6.75D-07 DE= 4.96D-11 OVMax= 5.05D-08 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1163.22724574231 Delta-E= -0.000000000373 Rises=F Damp=F DIIS: error= 4.81D-09 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1163.22724574231 IErMin=20 ErrMin= 4.81D-09 ErrMax= 4.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-14 BMatP= 2.37D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-1.54D-14 Inversion failed. Reducing to 19 matrices. Coeff-Com: 0.226D-08 0.607D-08 0.125D-07 0.146D-06 0.931D-07-0.355D-05 Coeff-Com: -0.138D-05 0.265D-05 0.136D-05-0.442D-04-0.144D-03 0.410D-03 Coeff-Com: 0.188D-02 0.626D-02 0.195D-01 0.816D-01 0.173D+00 0.419D+00 Coeff-Com: 0.299D+00 Coeff: 0.226D-08 0.607D-08 0.125D-07 0.146D-06 0.931D-07-0.355D-05 Coeff: -0.138D-05 0.265D-05 0.136D-05-0.442D-04-0.144D-03 0.410D-03 Coeff: 0.188D-02 0.626D-02 0.195D-01 0.816D-01 0.173D+00 0.419D+00 Coeff: 0.299D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=9.85D-06 DE=-3.73D-10 OVMax= 1.78D-08 Cycle 22 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 E= -1163.22724574235 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 3.35D-09 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1163.22724574235 IErMin=20 ErrMin= 3.35D-09 ErrMax= 3.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-15 BMatP= 1.12D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-5.13D-16 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.09D-16 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.00D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.00D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.01D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.162D-05 0.467D-05 0.679D-05 0.660D-05-0.115D-04-0.809D-04 Coeff-Com: 0.177D-04 0.295D-03 0.166D-02 0.765D-02 0.438D-01 0.107D+00 Coeff-Com: 0.294D+00-0.852D-01 0.630D+00 Coeff: -0.162D-05 0.467D-05 0.679D-05 0.660D-05-0.115D-04-0.809D-04 Coeff: 0.177D-04 0.295D-03 0.166D-02 0.765D-02 0.438D-01 0.107D+00 Coeff: 0.294D+00-0.852D-01 0.630D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=8.24D-06 DE=-3.73D-11 OVMax= 8.55D-09 Cycle 23 Pass 1 IDiag 1: RMSU= 3.60D-09 CP: 1.00D+00 1.83D+00 E= -1163.22724574249 Delta-E= -0.000000000139 Rises=F Damp=F DIIS: error= 2.18D-09 at cycle 23 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1163.22724574249 IErMin=16 ErrMin= 2.18D-09 ErrMax= 2.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-15 BMatP= 3.87D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.71D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.393D-05-0.473D-05-0.907D-05-0.187D-04-0.574D-05 0.182D-03 Coeff-Com: 0.686D-03 0.184D-02 0.345D-02 0.744D-02 0.908D-02-0.192D-01 Coeff-Com: -0.106D+01 0.646D+00 0.141D+01 Coeff: -0.393D-05-0.473D-05-0.907D-05-0.187D-04-0.574D-05 0.182D-03 Coeff: 0.686D-03 0.184D-02 0.345D-02 0.744D-02 0.908D-02-0.192D-01 Coeff: -0.106D+01 0.646D+00 0.141D+01 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=1.52D-05 DE=-1.39D-10 OVMax= 1.44D-08 Cycle 24 Pass 1 IDiag 1: RMSU= 5.24D-08 CP: 1.00D+00 3.00D+00 1.69D+00 E= -1163.22724574235 Delta-E= 0.000000000141 Rises=F Damp=F DIIS: error= 2.60D-10 at cycle 24 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1163.22724574249 IErMin=16 ErrMin= 2.60D-10 ErrMax= 2.60D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-16 BMatP= 2.72D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.53D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.365D-08 0.850D-06 0.218D-05 0.130D-04 0.106D-04 0.593D-05 Coeff-Com: -0.962D-06-0.234D-04 0.867D-03 0.323D-02 0.832D-02-0.370D+00 Coeff-Com: 0.146D+00 0.588D+00 0.623D+00 Coeff: -0.365D-08 0.850D-06 0.218D-05 0.130D-04 0.106D-04 0.593D-05 Coeff: -0.962D-06-0.234D-04 0.867D-03 0.323D-02 0.832D-02-0.370D+00 Coeff: 0.146D+00 0.588D+00 0.623D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.90D-09 MaxDP=3.35D-07 DE= 1.41D-10 OVMax= 3.76D-09 Error on total polarization charges = 0.05814 SCF Done: E(RPBE-PBE) = -1163.22724574 A.U. after 24 cycles NFock= 24 Conv=0.49D-08 -V/T= 2.0792 KE= 1.077901063806D+03 PE=-6.134706364414D+03 EE= 2.174241024254D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -7.42 (included in total energy above) Leave Link 502 at Thu Jan 23 19:19:15 2014, MaxMem= 1336934400 cpu: 3038.9 (Enter /prod/G09/g09d1/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -76.34260 -9.91235 -9.91232 -9.91224 -9.90560 Alpha occ. eigenvalues -- -9.90543 -9.90533 -9.90529 -9.90516 -9.90515 Alpha occ. eigenvalues -- -9.90477 -9.90456 -9.90455 -9.90441 -9.90430 Alpha occ. eigenvalues -- -9.90425 -9.90407 -9.90395 -9.90389 -6.33321 Alpha occ. eigenvalues -- -4.55114 -4.55113 -4.54822 -3.23349 -1.96599 Alpha occ. eigenvalues -- -1.94042 -1.94039 -0.78243 -0.77449 -0.77432 Alpha occ. eigenvalues -- -0.70194 -0.67561 -0.67559 -0.67543 -0.67119 Alpha occ. eigenvalues -- -0.67112 -0.59225 -0.54685 -0.54535 -0.54502 Alpha occ. eigenvalues -- -0.53491 -0.53482 -0.50424 -0.46299 -0.46290 Alpha occ. eigenvalues -- -0.44437 -0.40576 -0.40561 -0.40483 -0.39654 Alpha occ. eigenvalues -- -0.39652 -0.39283 -0.37292 -0.37173 -0.37161 Alpha occ. eigenvalues -- -0.36383 -0.36338 -0.33464 -0.32874 -0.32836 Alpha occ. eigenvalues -- -0.32231 -0.30283 -0.30053 -0.30043 -0.28749 Alpha occ. eigenvalues -- -0.28713 -0.28548 -0.23587 -0.23522 -0.23317 Alpha occ. eigenvalues -- -0.22797 -0.22784 -0.22437 -0.18153 -0.18145 Alpha occ. eigenvalues -- -0.15449 -0.15448 -0.14813 Alpha virt. eigenvalues -- -0.06716 -0.05923 -0.05872 -0.05145 -0.04110 Alpha virt. eigenvalues -- -0.04050 -0.03730 -0.01400 -0.01340 -0.00856 Alpha virt. eigenvalues -- 0.00989 0.01013 0.01540 0.02352 0.02404 Alpha virt. eigenvalues -- 0.02873 0.03586 0.03609 0.04192 0.04547 Alpha virt. eigenvalues -- 0.04620 0.04689 0.05167 0.05193 0.06012 Alpha virt. eigenvalues -- 0.06643 0.06648 0.07124 0.07754 0.08097 Alpha virt. eigenvalues -- 0.08135 0.08213 0.08426 0.08477 0.08817 Alpha virt. eigenvalues -- 0.09854 0.09919 0.10421 0.10936 0.11020 Alpha virt. eigenvalues -- 0.11427 0.11574 0.11699 0.11771 0.12310 Alpha virt. eigenvalues -- 0.12682 0.12750 0.12978 0.12995 0.14008 Alpha virt. eigenvalues -- 0.15039 0.15080 0.15614 0.15941 0.16020 Alpha virt. eigenvalues -- 0.16079 0.16236 0.16283 0.16705 0.17150 Alpha virt. eigenvalues -- 0.17630 0.17726 0.18093 0.18160 0.18726 Alpha virt. eigenvalues -- 0.18807 0.19958 0.19997 0.20089 0.20194 Alpha virt. eigenvalues -- 0.20263 0.20798 0.20882 0.20939 0.21619 Alpha virt. eigenvalues -- 0.22080 0.22147 0.22801 0.22992 0.23077 Alpha virt. eigenvalues -- 0.23251 0.23610 0.23618 0.23761 0.24002 Alpha virt. eigenvalues -- 0.24088 0.24180 0.24350 0.25322 0.25457 Alpha virt. eigenvalues -- 0.25829 0.26092 0.26118 0.26214 0.26294 Alpha virt. eigenvalues -- 0.26486 0.26613 0.27272 0.28210 0.28314 Alpha virt. eigenvalues -- 0.28692 0.28787 0.28908 0.29445 0.29873 Alpha virt. eigenvalues -- 0.29997 0.30024 0.30295 0.30433 0.30705 Alpha virt. eigenvalues -- 0.31304 0.31508 0.31838 0.32830 0.33024 Alpha virt. eigenvalues -- 0.34090 0.35546 0.35640 0.35775 0.35912 Alpha virt. eigenvalues -- 0.35968 0.36177 0.37230 0.37321 0.37441 Alpha virt. eigenvalues -- 0.41570 0.43051 0.43583 0.45550 0.48390 Alpha virt. eigenvalues -- 0.48468 0.51898 0.52765 0.52808 0.54592 Alpha virt. eigenvalues -- 0.58120 0.58368 0.60658 0.61606 0.61867 Alpha virt. eigenvalues -- 0.64677 0.64915 0.65007 0.66251 0.66599 Alpha virt. eigenvalues -- 0.66824 0.67756 0.67908 0.68141 0.69196 Alpha virt. eigenvalues -- 0.69758 0.69859 0.69967 0.70743 0.70802 Alpha virt. eigenvalues -- 0.71310 0.71514 0.71564 0.72717 0.72792 Alpha virt. eigenvalues -- 0.73808 0.74664 0.74807 0.74879 0.76877 Alpha virt. eigenvalues -- 0.77726 0.77766 0.78793 0.79114 0.79382 Alpha virt. eigenvalues -- 0.81742 0.82046 0.82185 0.84874 0.84919 Alpha virt. eigenvalues -- 0.85338 0.85845 0.86002 0.86135 0.87680 Alpha virt. eigenvalues -- 0.87837 0.87972 0.88569 0.88728 0.89190 Alpha virt. eigenvalues -- 0.89606 0.89688 0.91087 0.92146 0.92294 Alpha virt. eigenvalues -- 0.93966 0.96370 0.96547 0.96871 0.98784 Alpha virt. eigenvalues -- 0.99062 0.99190 0.99886 1.01507 1.01690 Alpha virt. eigenvalues -- 1.02592 1.03704 1.04002 1.05614 1.05768 Alpha virt. eigenvalues -- 1.07378 1.09422 1.09644 1.11449 1.11651 Alpha virt. eigenvalues -- 1.11842 1.13557 1.13609 1.15094 1.16870 Alpha virt. eigenvalues -- 1.17881 1.18454 1.18992 1.19306 1.20670 Alpha virt. eigenvalues -- 1.20826 1.21283 1.24344 1.24730 1.24865 Alpha virt. eigenvalues -- 1.27782 1.31196 1.31287 1.31813 1.32723 Alpha virt. eigenvalues -- 1.33201 1.33460 1.33546 1.34074 1.34162 Alpha virt. eigenvalues -- 1.34552 1.34956 1.35131 1.36233 1.36455 Alpha virt. eigenvalues -- 1.36503 1.37770 1.38233 1.38543 1.41357 Alpha virt. eigenvalues -- 1.41869 1.42049 1.44244 1.48596 1.49025 Alpha virt. eigenvalues -- 1.51610 1.56057 1.56274 1.59786 1.72281 Alpha virt. eigenvalues -- 1.72418 1.75271 1.77176 1.77907 1.78020 Alpha virt. eigenvalues -- 1.80217 1.83445 1.83472 1.84796 1.85034 Alpha virt. eigenvalues -- 1.85212 1.87863 1.88625 1.88666 1.90893 Alpha virt. eigenvalues -- 1.91567 1.91745 1.91911 1.92066 1.92136 Alpha virt. eigenvalues -- 1.93190 1.93216 1.93424 1.95344 1.96104 Alpha virt. eigenvalues -- 1.96143 1.97119 1.97613 1.97925 2.00638 Alpha virt. eigenvalues -- 2.01630 2.01683 2.05380 2.05584 2.06973 Alpha virt. eigenvalues -- 2.07103 2.07417 2.11178 2.19604 2.19662 Alpha virt. eigenvalues -- 2.19744 2.21906 2.21981 2.24723 2.27286 Alpha virt. eigenvalues -- 2.29926 2.30019 2.30801 2.31093 2.31118 Alpha virt. eigenvalues -- 2.31356 2.31375 2.31453 2.33778 2.33788 Alpha virt. eigenvalues -- 2.34457 2.39244 2.39743 2.39791 2.44384 Alpha virt. eigenvalues -- 2.44409 2.44662 2.44744 2.44781 2.44929 Alpha virt. eigenvalues -- 2.46024 2.47118 2.47320 2.48854 2.49496 Alpha virt. eigenvalues -- 2.49588 2.51263 2.51419 2.51641 2.51706 Alpha virt. eigenvalues -- 2.53724 2.53730 2.53747 2.59550 2.59838 Alpha virt. eigenvalues -- 2.59991 2.62247 2.62522 2.63888 2.64148 Alpha virt. eigenvalues -- 2.64238 2.64294 2.69636 2.69702 2.70116 Alpha virt. eigenvalues -- 2.74656 2.74873 2.74973 2.87587 2.87656 Alpha virt. eigenvalues -- 2.88484 2.96696 2.96802 2.96847 3.09802 Alpha virt. eigenvalues -- 3.10287 3.10478 3.19255 3.19380 3.19401 Alpha virt. eigenvalues -- 3.21296 3.21770 3.21804 3.22206 3.22232 Alpha virt. eigenvalues -- 3.22275 3.34941 3.35843 3.35955 3.45511 Alpha virt. eigenvalues -- 3.45574 3.46034 3.79088 3.79110 3.79116 Alpha virt. eigenvalues -- 39.93542 39.93934 40.29278 51.63988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 25.897115 -1.949010 -2.321667 -2.574138 1.461760 -0.536884 2 C -1.949010 26.992978 -0.570444 -0.565271 0.186895 0.003546 3 C -2.321667 -0.570444 28.051758 -0.742042 -0.204101 0.395371 4 C -2.574138 -0.565271 -0.742042 28.445216 -9.737892 -0.534790 5 C 1.461760 0.186895 -0.204101 -9.737892 34.538429 -2.041105 6 C -0.536884 0.003546 0.395371 -0.534790 -2.041105 9.043793 7 C 0.054157 -0.189902 -0.062233 -2.419560 1.091416 0.347395 8 C -0.103733 0.773907 -0.516825 -1.298316 -2.572876 0.172804 9 C -2.100132 -0.170318 -0.279216 -5.039319 -16.544303 -0.858912 10 H 0.079525 0.013164 0.020461 0.038874 0.194943 -0.077838 11 H 0.004420 -0.001017 0.000313 0.047555 -0.034203 0.296489 12 H -0.000277 0.000169 -0.000556 -0.005413 0.005868 0.006182 13 H 0.014356 0.007382 0.005000 0.059881 -0.004192 0.014164 14 H 0.000637 -0.055207 0.054518 0.180750 0.054297 0.014099 15 C -1.191493 -0.844560 -5.734085 -0.070798 2.640081 0.209620 16 C -0.293951 -0.626648 -0.942471 0.906769 -0.052700 0.053016 17 C 0.041234 -0.057842 -2.313789 -0.210207 -0.062659 -0.003856 18 C -0.595780 0.453496 -0.512229 0.095611 0.238307 -0.026309 19 C 0.455153 0.307956 -9.128667 0.101505 -3.676486 -0.366072 20 H -0.011757 0.055149 0.160528 -0.050058 -0.006634 -0.000380 21 H 0.014386 0.004908 0.063086 0.006809 0.000370 0.000047 22 H -0.000085 -0.000544 -0.005539 0.000014 -0.000024 -0.000004 23 H 0.004529 0.000346 0.047394 -0.000144 0.000577 -0.000001 24 H 0.080041 0.019415 0.032102 0.014656 0.017264 0.001022 25 C 0.330222 -8.885125 0.475750 -0.126285 -3.100730 0.131897 26 C -0.703698 -0.446054 0.011785 0.374058 -0.353728 -0.027467 27 C 0.008005 -2.215542 -0.227052 -0.059860 0.055069 0.012600 28 C 0.086422 -1.232016 0.825823 -0.535377 0.290903 0.108876 29 C -1.380384 -5.223171 -0.488627 -0.367693 3.970807 0.055558 30 H -0.000139 -0.005316 0.000230 -0.000488 0.000194 0.000035 31 H -0.003004 0.166301 -0.044697 0.038401 0.027741 -0.015957 32 Pd 0.526577 -0.186636 -0.152166 -0.113502 0.049087 -0.054950 33 H 0.075176 0.036979 0.010628 0.019890 -0.003807 0.000012 34 H 0.003953 0.047713 -0.000552 0.000454 0.000597 -0.000009 35 H 0.013843 0.059209 0.006489 0.005478 0.000380 0.000094 7 8 9 10 11 12 1 P 0.054157 -0.103733 -2.100132 0.079525 0.004420 -0.000277 2 C -0.189902 0.773907 -0.170318 0.013164 -0.001017 0.000169 3 C -0.062233 -0.516825 -0.279216 0.020461 0.000313 -0.000556 4 C -2.419560 -1.298316 -5.039319 0.038874 0.047555 -0.005413 5 C 1.091416 -2.572876 -16.544303 0.194943 -0.034203 0.005868 6 C 0.347395 0.172804 -0.858912 -0.077838 0.296489 0.006182 7 C 6.190053 0.069265 0.606342 0.000158 -0.014321 0.294125 8 C 0.069265 14.403330 -4.437861 0.003371 0.001146 0.000271 9 C 0.606342 -4.437861 32.710275 0.047058 0.008187 0.009384 10 H 0.000158 0.003371 0.047058 0.543388 -0.005474 -0.000137 11 H -0.014321 0.001146 0.008187 -0.005474 0.542755 -0.005478 12 H 0.294125 0.000271 0.009384 -0.000137 -0.005478 0.542865 13 H -0.024189 0.341385 -0.090430 0.000014 -0.000144 -0.005388 14 H -0.013400 -0.190742 0.203449 -0.000141 0.000013 -0.000143 15 C 0.025158 -0.403523 -2.572238 -0.003562 -0.000653 0.000057 16 C -0.061966 -0.207043 -0.527952 -0.000391 -0.000017 -0.000035 17 C 0.009715 0.055639 0.254052 -0.000017 0.000001 0.000005 18 C 0.010141 0.092890 -0.096663 -0.000199 -0.000019 0.000046 19 C 0.040356 0.569136 4.574802 -0.004919 0.000741 0.000167 20 H 0.000098 0.019381 0.040019 0.000000 0.000000 0.000000 21 H -0.000156 -0.000807 -0.007008 0.000000 0.000000 0.000000 22 H 0.000006 -0.000134 -0.000200 0.000000 0.000000 0.000000 23 H -0.000003 -0.000017 -0.001482 0.000000 0.000000 0.000000 24 H 0.000160 -0.006038 -0.027083 -0.000002 0.000000 0.000000 25 C -0.056063 -0.027838 2.214600 0.016567 0.000326 -0.000016 26 C -0.003925 0.057673 0.225863 0.000775 -0.000005 -0.000001 27 C 0.009121 -0.057161 0.009118 0.000125 0.000001 0.000001 28 C 0.049546 -0.219523 -0.149605 -0.004686 0.000147 -0.000141 29 C 0.239887 -0.490655 -2.127362 -0.026513 -0.000645 -0.000353 30 H 0.000006 -0.000048 -0.000010 0.000000 0.000000 0.000000 31 H -0.000236 0.034772 -0.037262 -0.000027 -0.000002 0.000000 32 Pd -0.017716 0.065830 -0.117792 0.005689 0.000179 -0.000037 33 H -0.000045 -0.000386 -0.004736 -0.000001 0.000000 0.000000 34 H 0.000000 -0.000013 -0.000581 0.000000 0.000000 0.000000 35 H -0.000306 -0.001775 -0.005268 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 P 0.014356 0.000637 -1.191493 -0.293951 0.041234 -0.595780 2 C 0.007382 -0.055207 -0.844560 -0.626648 -0.057842 0.453496 3 C 0.005000 0.054518 -5.734085 -0.942471 -2.313789 -0.512229 4 C 0.059881 0.180750 -0.070798 0.906769 -0.210207 0.095611 5 C -0.004192 0.054297 2.640081 -0.052700 -0.062659 0.238307 6 C 0.014164 0.014099 0.209620 0.053016 -0.003856 -0.026309 7 C -0.024189 -0.013400 0.025158 -0.061966 0.009715 0.010141 8 C 0.341385 -0.190742 -0.403523 -0.207043 0.055639 0.092890 9 C -0.090430 0.203449 -2.572238 -0.527952 0.254052 -0.096663 10 H 0.000014 -0.000141 -0.003562 -0.000391 -0.000017 -0.000199 11 H -0.000144 0.000013 -0.000653 -0.000017 0.000001 -0.000019 12 H -0.005388 -0.000143 0.000057 -0.000035 0.000005 0.000046 13 H 0.543965 -0.006018 -0.004776 -0.001525 -0.000282 0.000015 14 H -0.006018 0.555218 -0.060033 0.028065 -0.002025 -0.011302 15 C -0.004776 -0.060033 34.480696 -5.301156 0.702180 -0.686675 16 C -0.001525 0.028065 -5.301156 14.674797 0.028067 0.171359 17 C -0.000282 -0.002025 0.702180 0.028067 6.147745 0.336232 18 C 0.000015 -0.011302 -0.686675 0.171359 0.336232 9.115646 19 C 0.000132 0.035408 -17.395221 -2.176115 0.995032 -2.316883 20 H 0.000001 -0.000911 0.236937 -0.192258 -0.012189 0.012993 21 H 0.000000 -0.000005 -0.098184 0.347646 -0.026527 0.015937 22 H 0.000000 0.000000 0.011047 -0.000882 0.294671 0.005590 23 H 0.000000 -0.000002 0.010727 0.000368 -0.012790 0.298634 24 H 0.000000 -0.000026 0.045209 0.004968 -0.000021 -0.075709 25 C 0.000430 -0.008204 4.504457 0.302574 0.053608 -0.411742 26 C 0.000047 -0.000974 0.049607 0.147825 0.014769 -0.035497 27 C -0.000167 0.000470 0.280865 0.051538 0.010335 -0.003710 28 C -0.000893 0.018376 -0.580388 -0.164726 -0.058986 0.054822 29 C -0.007554 0.046068 -2.312968 -0.158699 0.008484 0.246143 30 H 0.000000 0.000000 -0.000382 -0.000188 0.000002 -0.000003 31 H -0.000004 -0.000991 0.033859 0.016759 0.000081 -0.000332 32 Pd 0.000020 0.000853 -0.216591 0.063109 -0.015908 -0.046114 33 H 0.000000 0.000000 -0.019365 -0.005265 0.000270 0.000475 34 H 0.000000 0.000000 -0.001102 0.000135 -0.000006 0.000005 35 H 0.000000 0.000001 -0.006732 -0.000707 -0.000139 0.000044 19 20 21 22 23 24 1 P 0.455153 -0.011757 0.014386 -0.000085 0.004529 0.080041 2 C 0.307956 0.055149 0.004908 -0.000544 0.000346 0.019415 3 C -9.128667 0.160528 0.063086 -0.005539 0.047394 0.032102 4 C 0.101505 -0.050058 0.006809 0.000014 -0.000144 0.014656 5 C -3.676486 -0.006634 0.000370 -0.000024 0.000577 0.017264 6 C -0.366072 -0.000380 0.000047 -0.000004 -0.000001 0.001022 7 C 0.040356 0.000098 -0.000156 0.000006 -0.000003 0.000160 8 C 0.569136 0.019381 -0.000807 -0.000134 -0.000017 -0.006038 9 C 4.574802 0.040019 -0.007008 -0.000200 -0.001482 -0.027083 10 H -0.004919 0.000000 0.000000 0.000000 0.000000 -0.000002 11 H 0.000741 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000167 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000132 0.000001 0.000000 0.000000 0.000000 0.000000 14 H 0.035408 -0.000911 -0.000005 0.000000 -0.000002 -0.000026 15 C -17.395221 0.236937 -0.098184 0.011047 0.010727 0.045209 16 C -2.176115 -0.192258 0.347646 -0.000882 0.000368 0.004968 17 C 0.995032 -0.012189 -0.026527 0.294671 -0.012790 -0.000021 18 C -2.316883 0.012993 0.015937 0.005590 0.298634 -0.075709 19 C 35.129537 0.045687 -0.005303 0.005354 -0.039597 0.199897 20 H 0.045687 0.554812 -0.006029 -0.000143 0.000013 -0.000142 21 H -0.005303 -0.006029 0.544067 -0.005386 -0.000145 0.000014 22 H 0.005354 -0.000143 -0.005386 0.543069 -0.005480 -0.000137 23 H -0.039597 0.000013 -0.000145 -0.005480 0.542934 -0.005508 24 H 0.199897 -0.000142 0.000014 -0.000137 -0.005508 0.543609 25 C -3.574344 0.047240 -0.000486 0.000180 0.000609 -0.005555 26 C 0.146094 -0.012670 -0.000030 0.000050 -0.000023 -0.000128 27 C -0.068686 -0.001410 -0.000322 0.000005 0.000000 -0.000032 28 C -0.030253 0.021974 -0.001227 -0.000034 -0.000011 -0.000300 29 C 2.413009 -0.059159 -0.004397 0.000001 -0.000531 -0.003082 30 H -0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 31 H -0.005367 -0.000785 0.000001 0.000000 0.000000 0.000000 32 Pd 0.186238 0.000916 0.000030 -0.000048 0.000075 0.005487 33 H 0.012820 -0.000043 0.000000 0.000000 0.000000 -0.000002 34 H 0.000532 -0.000003 0.000000 0.000000 0.000000 0.000000 35 H 0.000367 -0.000005 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 P 0.330222 -0.703698 0.008005 0.086422 -1.380384 -0.000139 2 C -8.885125 -0.446054 -2.215542 -1.232016 -5.223171 -0.005316 3 C 0.475750 0.011785 -0.227052 0.825823 -0.488627 0.000230 4 C -0.126285 0.374058 -0.059860 -0.535377 -0.367693 -0.000488 5 C -3.100730 -0.353728 0.055069 0.290903 3.970807 0.000194 6 C 0.131897 -0.027467 0.012600 0.108876 0.055558 0.000035 7 C -0.056063 -0.003925 0.009121 0.049546 0.239887 0.000006 8 C -0.027838 0.057673 -0.057161 -0.219523 -0.490655 -0.000048 9 C 2.214600 0.225863 0.009118 -0.149605 -2.127362 -0.000010 10 H 0.016567 0.000775 0.000125 -0.004686 -0.026513 0.000000 11 H 0.000326 -0.000005 0.000001 0.000147 -0.000645 0.000000 12 H -0.000016 -0.000001 0.000001 -0.000141 -0.000353 0.000000 13 H 0.000430 0.000047 -0.000167 -0.000893 -0.007554 0.000000 14 H -0.008204 -0.000974 0.000470 0.018376 0.046068 0.000000 15 C 4.504457 0.049607 0.280865 -0.580388 -2.312968 -0.000382 16 C 0.302574 0.147825 0.051538 -0.164726 -0.158699 -0.000188 17 C 0.053608 0.014769 0.010335 -0.058986 0.008484 0.000002 18 C -0.411742 -0.035497 -0.003710 0.054822 0.246143 -0.000003 19 C -3.574344 0.146094 -0.068686 -0.030253 2.413009 -0.000011 20 H 0.047240 -0.012670 -0.001410 0.021974 -0.059159 0.000000 21 H -0.000486 -0.000030 -0.000322 -0.001227 -0.004397 0.000000 22 H 0.000180 0.000050 0.000005 -0.000034 0.000001 0.000000 23 H 0.000609 -0.000023 0.000000 -0.000011 -0.000531 0.000000 24 H -0.005555 -0.000128 -0.000032 -0.000300 -0.003082 0.000000 25 C 34.564266 -2.192600 0.971850 -2.176817 -16.951146 0.006244 26 C -2.192600 8.984361 0.368802 0.135867 -0.644192 0.003569 27 C 0.971850 0.368802 6.106594 0.084688 0.613115 0.295073 28 C -2.176817 0.135867 0.084688 14.795476 -5.426849 -0.000533 29 C -16.951146 -0.644192 0.613115 -5.426849 33.776526 0.011236 30 H 0.006244 0.003569 0.295073 -0.000533 0.011236 0.543059 31 H 0.041541 0.015500 -0.013615 -0.179243 0.218847 -0.000143 32 Pd 0.159983 -0.034758 -0.017731 0.070516 -0.204215 -0.000034 33 H 0.200692 -0.081574 0.000071 0.004922 0.049849 -0.000138 34 H -0.042309 0.301435 -0.013321 0.001234 0.010505 -0.005474 35 H -0.005781 0.015340 -0.025544 0.350111 -0.096340 -0.005373 31 32 33 34 35 1 P -0.003004 0.526577 0.075176 0.003953 0.013843 2 C 0.166301 -0.186636 0.036979 0.047713 0.059209 3 C -0.044697 -0.152166 0.010628 -0.000552 0.006489 4 C 0.038401 -0.113502 0.019890 0.000454 0.005478 5 C 0.027741 0.049087 -0.003807 0.000597 0.000380 6 C -0.015957 -0.054950 0.000012 -0.000009 0.000094 7 C -0.000236 -0.017716 -0.000045 0.000000 -0.000306 8 C 0.034772 0.065830 -0.000386 -0.000013 -0.001775 9 C -0.037262 -0.117792 -0.004736 -0.000581 -0.005268 10 H -0.000027 0.005689 -0.000001 0.000000 0.000000 11 H -0.000002 0.000179 0.000000 0.000000 0.000000 12 H 0.000000 -0.000037 0.000000 0.000000 0.000000 13 H -0.000004 0.000020 0.000000 0.000000 0.000000 14 H -0.000991 0.000853 0.000000 0.000000 0.000001 15 C 0.033859 -0.216591 -0.019365 -0.001102 -0.006732 16 C 0.016759 0.063109 -0.005265 0.000135 -0.000707 17 C 0.000081 -0.015908 0.000270 -0.000006 -0.000139 18 C -0.000332 -0.046114 0.000475 0.000005 0.000044 19 C -0.005367 0.186238 0.012820 0.000532 0.000367 20 H -0.000785 0.000916 -0.000043 -0.000003 -0.000005 21 H 0.000001 0.000030 0.000000 0.000000 0.000000 22 H 0.000000 -0.000048 0.000000 0.000000 0.000000 23 H 0.000000 0.000075 0.000000 0.000000 0.000000 24 H 0.000000 0.005487 -0.000002 0.000000 0.000000 25 C 0.041541 0.159983 0.200692 -0.042309 -0.005781 26 C 0.015500 -0.034758 -0.081574 0.301435 0.015340 27 C -0.013615 -0.017731 0.000071 -0.013321 -0.025544 28 C -0.179243 0.070516 0.004922 0.001234 0.350111 29 C 0.218847 -0.204215 0.049849 0.010505 -0.096340 30 H -0.000143 -0.000034 -0.000138 -0.005474 -0.005373 31 H 0.555513 0.000474 -0.000141 0.000013 -0.006065 32 Pd 0.000474 18.060863 0.005592 0.000039 0.000039 33 H -0.000141 0.005592 0.543648 -0.005506 0.000014 34 H 0.000013 0.000039 -0.005506 0.542816 -0.000145 35 H -0.006065 0.000039 0.000014 -0.000145 0.543972 Mulliken charges: 1 1 P -0.385378 2 C 0.095114 3 C 0.085722 4 C 0.115232 5 C -0.429545 6 C -0.322088 7 C -0.173085 8 C -0.125485 9 C 0.292588 10 H 0.159793 11 H 0.159706 12 H 0.158833 13 H 0.158772 14 H 0.157900 15 C 0.273984 16 C -0.082302 17 C -0.174878 18 C -0.329220 19 C -0.431997 20 H 0.158826 21 H 0.158712 22 H 0.158653 23 H 0.159526 24 H 0.159921 25 C -0.457993 26 C -0.316095 27 C -0.173290 28 C -0.138092 29 C 0.314501 30 H 0.158632 31 H 0.158068 32 Pd -0.023396 33 H 0.159972 34 H 0.159588 35 H 0.158800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P -0.385378 2 C 0.095114 3 C 0.085722 4 C 0.115232 5 C -0.269752 6 C -0.162382 7 C -0.014252 8 C 0.033287 9 C 0.450487 15 C 0.432811 16 C 0.076411 17 C -0.016225 18 C -0.169693 19 C -0.272077 25 C -0.298021 26 C -0.156506 27 C -0.014659 28 C 0.020708 29 C 0.472569 32 Pd -0.023396 Electronic spatial extent (au): = 6418.1981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8746 Y= -0.0473 Z= 0.8525 Tot= 1.2223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -129.6369 YY= -130.2719 ZZ= -128.7883 XY= 0.2882 XZ= -1.7601 YZ= 0.0125 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0712 YY= -0.7062 ZZ= 0.7774 XY= 0.2882 XZ= -1.7601 YZ= 0.0125 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.4993 YYY= 45.5773 ZZZ= -69.8954 XYY= -92.5041 XXY= -18.4075 XXZ= -46.8986 XZZ= -84.5758 YZZ= -20.9019 YYZ= 0.1559 XYZ= -24.5482 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2861.1569 YYYY= -3265.8070 ZZZZ= -2733.9095 XXXY= -34.2788 XXXZ= -410.4125 YYYX= 59.8031 YYYZ= -36.1544 ZZZX= -450.5754 ZZZY= -7.2007 XXYY= -1130.4853 XXZZ= -891.5282 YYZZ= -892.5866 XXYZ= -58.5669 YYXZ= -110.3207 ZZXY= -12.8183 N-N= 1.719337030612D+03 E-N=-6.134706364324D+03 KE= 1.077901063806D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jan 23 19:19:19 2014, MaxMem= 1336934400 cpu: 6.3 (Enter /prod/G09/g09d1/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10952 LenP2D= 32702. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 202 Leave Link 701 at Thu Jan 23 19:19:31 2014, MaxMem= 1336934400 cpu: 47.4 (Enter /prod/G09/g09d1/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jan 23 19:19:32 2014, MaxMem= 1336934400 cpu: 0.1 (Enter /prod/G09/g09d1/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Thu Jan 23 19:21:26 2014, MaxMem= 1336934400 cpu: 452.1 (Enter /prod/G09/g09d1/l716.exe) Dipole =-3.44106772D-01-1.86186566D-02 3.35416759D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000802662 0.000009872 0.000740653 2 6 -0.000757159 -0.000399583 0.000319081 3 6 -0.000211736 -0.000173235 0.000902890 4 6 -0.000687413 0.000428067 0.000448667 5 6 -0.001364871 0.001149369 0.003884615 6 6 -0.000739770 -0.003678271 0.002237941 7 6 0.000627622 -0.003511550 -0.001968643 8 6 0.001080816 0.000438854 -0.003918698 9 6 0.000530911 0.003917640 -0.001381797 10 1 0.000646650 -0.000053009 -0.002133440 11 1 0.000322814 0.001802075 -0.001021582 12 1 -0.000300212 0.001823112 0.001071490 13 1 -0.000604257 -0.000052418 0.002062020 14 1 -0.000134340 -0.002220360 0.001553928 15 6 0.003612883 -0.001166487 0.001645059 16 6 0.003363560 0.001960070 -0.001316681 17 6 -0.000723408 0.002732591 -0.002962952 18 6 -0.004155715 0.000607757 -0.001235417 19 6 -0.002404112 -0.002519174 0.002450356 20 1 -0.002533892 0.000052297 -0.000891820 21 1 -0.001631694 -0.001096240 0.000797219 22 1 0.000360528 -0.001478280 0.001528001 23 1 0.001970512 -0.000330067 0.000630620 24 1 0.001649630 0.001208738 -0.000977864 25 6 -0.004040741 0.000926836 0.000865060 26 6 0.000041086 0.002856366 0.003279710 27 6 0.003590431 0.001063433 0.001508368 28 6 0.003220913 -0.001986012 -0.001701297 29 6 -0.000929012 -0.002573453 -0.003123640 30 1 -0.001901425 -0.000503325 -0.000800725 31 1 -0.000014248 0.001978754 0.001801192 32 46 0.002803528 0.000092196 -0.002740129 33 1 0.001944394 -0.000838347 -0.000767165 34 1 -0.000075635 -0.001376822 -0.001573712 35 1 -0.001753979 0.000908605 0.000788692 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155715 RMS 0.001852924 Leave Link 716 at Thu Jan 23 19:21:29 2014, MaxMem= 1336934400 cpu: 7.0 (Enter /prod/G09/g09d1/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003919576 RMS 0.000913141 Search for a local minimum. Step number 1 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91314D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00424 0.00424 0.00425 0.01328 0.01329 Eigenvalues --- 0.01330 0.01944 0.01945 0.01946 0.01969 Eigenvalues --- 0.01970 0.01970 0.01979 0.01979 0.01980 Eigenvalues --- 0.01990 0.01990 0.01991 0.01993 0.01993 Eigenvalues --- 0.01993 0.02000 0.02000 0.02000 0.02001 Eigenvalues --- 0.02001 0.02002 0.02009 0.02010 0.02011 Eigenvalues --- 0.07642 0.07676 0.09575 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18013 0.18078 Eigenvalues --- 0.21999 0.21999 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22160 0.22160 0.22167 0.22755 Eigenvalues --- 0.23475 0.23476 0.23476 0.24996 0.24997 Eigenvalues --- 0.24997 0.34464 0.34477 0.34479 0.34609 Eigenvalues --- 0.34610 0.34616 0.34621 0.34622 0.34622 Eigenvalues --- 0.34633 0.34637 0.34637 0.34747 0.34749 Eigenvalues --- 0.34775 0.40426 0.40429 0.40437 0.40500 Eigenvalues --- 0.40503 0.40509 0.43928 0.43929 0.43948 Eigenvalues --- 0.44103 0.44104 0.44126 0.44482 0.44482 Eigenvalues --- 0.44488 0.44724 0.44741 0.44757 RFO step: Lambda=-8.36047758D-04 EMin= 4.23636315D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07372282 RMS(Int)= 0.00134508 Iteration 2 RMS(Cart)= 0.00225473 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000708 ITry= 1 IFail=0 DXMaxC= 2.92D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50708 0.00039 0.00000 0.00174 0.00174 3.50882 R2 3.50729 0.00048 0.00000 0.00215 0.00215 3.50943 R3 3.50731 0.00055 0.00000 0.00248 0.00248 3.50979 R4 4.08424 0.00392 0.00000 0.01716 0.01716 4.10141 R5 2.66876 -0.00109 0.00000 -0.00240 -0.00240 2.66636 R6 2.66577 -0.00080 0.00000 -0.00171 -0.00171 2.66407 R7 2.66629 -0.00076 0.00000 -0.00160 -0.00160 2.66469 R8 2.66841 -0.00111 0.00000 -0.00244 -0.00244 2.66597 R9 2.66789 -0.00104 0.00000 -0.00228 -0.00228 2.66561 R10 2.66622 -0.00075 0.00000 -0.00158 -0.00158 2.66464 R11 2.65454 -0.00188 0.00000 -0.00420 -0.00420 2.65034 R12 2.06554 0.00223 0.00000 0.00646 0.00646 2.07200 R13 2.66058 -0.00210 0.00000 -0.00484 -0.00484 2.65574 R14 2.06294 0.00210 0.00000 0.00605 0.00605 2.06898 R15 2.65807 -0.00218 0.00000 -0.00499 -0.00499 2.65308 R16 2.06276 0.00213 0.00000 0.00615 0.00615 2.06890 R17 2.65828 -0.00167 0.00000 -0.00373 -0.00373 2.65455 R18 2.06302 0.00215 0.00000 0.00618 0.00618 2.06921 R19 2.06084 0.00268 0.00000 0.00770 0.00770 2.06854 R20 2.65861 -0.00170 0.00000 -0.00379 -0.00379 2.65482 R21 2.06088 0.00266 0.00000 0.00764 0.00764 2.06852 R22 2.65765 -0.00220 0.00000 -0.00501 -0.00501 2.65264 R23 2.06315 0.00212 0.00000 0.00612 0.00612 2.06927 R24 2.66108 -0.00208 0.00000 -0.00481 -0.00481 2.65627 R25 2.06268 0.00216 0.00000 0.00622 0.00622 2.06889 R26 2.65413 -0.00188 0.00000 -0.00421 -0.00421 2.64992 R27 2.06295 0.00209 0.00000 0.00603 0.00603 2.06898 R28 2.06533 0.00226 0.00000 0.00654 0.00654 2.07187 R29 2.65382 -0.00189 0.00000 -0.00422 -0.00422 2.64960 R30 2.06529 0.00225 0.00000 0.00651 0.00651 2.07180 R31 2.66135 -0.00207 0.00000 -0.00478 -0.00478 2.65656 R32 2.06293 0.00209 0.00000 0.00603 0.00603 2.06896 R33 2.65731 -0.00216 0.00000 -0.00493 -0.00493 2.65238 R34 2.06269 0.00212 0.00000 0.00611 0.00611 2.06880 R35 2.65878 -0.00170 0.00000 -0.00380 -0.00380 2.65498 R36 2.06313 0.00213 0.00000 0.00613 0.00613 2.06926 R37 2.06042 0.00265 0.00000 0.00761 0.00761 2.06804 A1 1.79502 -0.00064 0.00000 -0.00697 -0.00701 1.78801 A2 1.80109 -0.00059 0.00000 -0.00614 -0.00618 1.79491 A3 2.01300 0.00042 0.00000 0.00453 0.00454 2.01754 A4 1.79703 -0.00066 0.00000 -0.00639 -0.00643 1.79060 A5 2.01479 0.00053 0.00000 0.00531 0.00532 2.02011 A6 2.01207 0.00063 0.00000 0.00653 0.00655 2.01862 A7 2.05171 0.00057 0.00000 0.00212 0.00212 2.05383 A8 2.15026 0.00005 0.00000 0.00004 0.00004 2.15030 A9 2.08109 -0.00062 0.00000 -0.00212 -0.00212 2.07896 A10 2.14684 -0.00004 0.00000 -0.00031 -0.00032 2.14653 A11 2.05488 0.00068 0.00000 0.00254 0.00253 2.05742 A12 2.08138 -0.00064 0.00000 -0.00219 -0.00219 2.07918 A13 2.05501 0.00076 0.00000 0.00285 0.00285 2.05785 A14 2.14580 -0.00006 0.00000 -0.00039 -0.00039 2.14541 A15 2.08228 -0.00070 0.00000 -0.00243 -0.00243 2.07985 A16 2.10192 0.00011 0.00000 0.00058 0.00057 2.10250 A17 2.07758 -0.00011 0.00000 -0.00062 -0.00062 2.07696 A18 2.10364 0.00000 0.00000 0.00007 0.00007 2.10371 A19 2.09491 0.00031 0.00000 0.00104 0.00104 2.09595 A20 2.09077 -0.00020 0.00000 -0.00079 -0.00079 2.08998 A21 2.09743 -0.00011 0.00000 -0.00025 -0.00025 2.09718 A22 2.09098 0.00000 0.00000 -0.00052 -0.00052 2.09046 A23 2.09640 0.00003 0.00000 0.00041 0.00041 2.09681 A24 2.09579 -0.00002 0.00000 0.00010 0.00010 2.09589 A25 2.09790 0.00015 0.00000 0.00047 0.00047 2.09837 A26 2.09681 -0.00006 0.00000 -0.00011 -0.00011 2.09670 A27 2.08848 -0.00010 0.00000 -0.00036 -0.00036 2.08811 A28 2.09827 0.00013 0.00000 0.00084 0.00083 2.09910 A29 2.09464 0.00016 0.00000 0.00099 0.00098 2.09562 A30 2.09028 -0.00029 0.00000 -0.00182 -0.00183 2.08845 A31 2.09897 0.00010 0.00000 0.00069 0.00068 2.09965 A32 2.09490 0.00020 0.00000 0.00119 0.00119 2.09609 A33 2.08931 -0.00030 0.00000 -0.00189 -0.00190 2.08741 A34 2.09799 0.00016 0.00000 0.00050 0.00050 2.09848 A35 2.08812 -0.00010 0.00000 -0.00038 -0.00038 2.08774 A36 2.09708 -0.00006 0.00000 -0.00011 -0.00012 2.09696 A37 2.09029 0.00000 0.00000 -0.00051 -0.00051 2.08978 A38 2.09622 -0.00001 0.00000 0.00017 0.00016 2.09639 A39 2.09665 0.00001 0.00000 0.00034 0.00033 2.09698 A40 2.09557 0.00031 0.00000 0.00104 0.00104 2.09661 A41 2.09697 -0.00012 0.00000 -0.00034 -0.00034 2.09663 A42 2.09059 -0.00018 0.00000 -0.00071 -0.00071 2.08988 A43 2.10209 0.00008 0.00000 0.00045 0.00045 2.10254 A44 2.07945 -0.00014 0.00000 -0.00087 -0.00087 2.07857 A45 2.10159 0.00007 0.00000 0.00045 0.00045 2.10204 A46 2.10246 0.00009 0.00000 0.00052 0.00052 2.10298 A47 2.07928 -0.00016 0.00000 -0.00096 -0.00096 2.07832 A48 2.10141 0.00007 0.00000 0.00045 0.00045 2.10186 A49 2.09539 0.00028 0.00000 0.00093 0.00093 2.09631 A50 2.09073 -0.00018 0.00000 -0.00071 -0.00071 2.09002 A51 2.09702 -0.00010 0.00000 -0.00022 -0.00022 2.09680 A52 2.09006 -0.00001 0.00000 -0.00052 -0.00052 2.08954 A53 2.09657 0.00002 0.00000 0.00038 0.00038 2.09695 A54 2.09653 -0.00002 0.00000 0.00013 0.00013 2.09666 A55 2.09833 0.00018 0.00000 0.00060 0.00060 2.09893 A56 2.09715 -0.00007 0.00000 -0.00019 -0.00019 2.09695 A57 2.08771 -0.00011 0.00000 -0.00041 -0.00041 2.08730 A58 2.09894 0.00007 0.00000 0.00056 0.00056 2.09949 A59 2.09618 0.00014 0.00000 0.00080 0.00079 2.09697 A60 2.08807 -0.00021 0.00000 -0.00136 -0.00136 2.08671 D1 -1.55555 -0.00025 0.00000 0.04964 0.04965 -1.50590 D2 1.56884 -0.00022 0.00000 0.05217 0.05218 1.62103 D3 2.86284 0.00084 0.00000 0.06058 0.06057 2.92341 D4 -0.29595 0.00087 0.00000 0.06311 0.06310 -0.23285 D5 0.65307 0.00021 0.00000 0.05399 0.05399 0.70706 D6 -2.50572 0.00024 0.00000 0.05652 0.05652 -2.44920 D7 -0.32281 0.00080 0.00000 0.06778 0.06777 -0.25504 D8 2.83290 0.00077 0.00000 0.06521 0.06519 2.89809 D9 1.54508 -0.00023 0.00000 0.05707 0.05708 1.60217 D10 -1.58239 -0.00026 0.00000 0.05449 0.05450 -1.52789 D11 -2.53028 0.00041 0.00000 0.06393 0.06394 -2.46634 D12 0.62543 0.00038 0.00000 0.06136 0.06136 0.68679 D13 -1.62844 -0.00021 0.00000 0.05838 0.05839 -1.57004 D14 1.49815 -0.00018 0.00000 0.06065 0.06067 1.55882 D15 2.79148 0.00087 0.00000 0.06978 0.06976 2.86124 D16 -0.36512 0.00089 0.00000 0.07205 0.07204 -0.29308 D17 0.58192 0.00029 0.00000 0.06369 0.06369 0.64561 D18 -2.57468 0.00032 0.00000 0.06597 0.06597 -2.50871 D19 3.11021 -0.00001 0.00000 -0.00019 -0.00019 3.11003 D20 -0.04053 0.00004 0.00000 0.00208 0.00208 -0.03845 D21 -0.01489 -0.00005 0.00000 -0.00263 -0.00263 -0.01752 D22 3.11756 0.00000 0.00000 -0.00037 -0.00037 3.11719 D23 -3.12025 0.00000 0.00000 -0.00036 -0.00036 -3.12061 D24 0.02077 0.00013 0.00000 0.00599 0.00599 0.02676 D25 0.00387 0.00004 0.00000 0.00225 0.00224 0.00612 D26 -3.13830 0.00017 0.00000 0.00860 0.00860 -3.12970 D27 -3.12324 0.00000 0.00000 -0.00054 -0.00054 -3.12378 D28 0.01970 0.00013 0.00000 0.00622 0.00623 0.02593 D29 0.00403 0.00004 0.00000 0.00211 0.00211 0.00614 D30 -3.13621 0.00018 0.00000 0.00887 0.00887 -3.12734 D31 3.11433 -0.00001 0.00000 -0.00018 -0.00017 3.11415 D32 -0.03920 0.00004 0.00000 0.00249 0.00249 -0.03672 D33 -0.01370 -0.00005 0.00000 -0.00267 -0.00266 -0.01636 D34 3.11596 0.00001 0.00000 -0.00001 0.00000 3.11596 D35 3.11161 -0.00003 0.00000 -0.00098 -0.00098 3.11063 D36 -0.04014 0.00004 0.00000 0.00234 0.00234 -0.03780 D37 -0.01553 -0.00006 0.00000 -0.00319 -0.00318 -0.01872 D38 3.11590 0.00001 0.00000 0.00013 0.00013 3.11603 D39 -3.12061 0.00001 0.00000 0.00046 0.00046 -3.12015 D40 0.02002 0.00016 0.00000 0.00741 0.00742 0.02744 D41 0.00574 0.00005 0.00000 0.00281 0.00281 0.00855 D42 -3.13681 0.00020 0.00000 0.00976 0.00977 -3.12704 D43 0.01515 0.00004 0.00000 0.00178 0.00178 0.01694 D44 -3.13914 0.00003 0.00000 0.00146 0.00146 -3.13768 D45 -3.11612 -0.00003 0.00000 -0.00158 -0.00158 -3.11771 D46 0.01277 -0.00004 0.00000 -0.00191 -0.00190 0.01086 D47 -0.00486 0.00000 0.00000 0.00006 0.00006 -0.00480 D48 3.12983 -0.00003 0.00000 -0.00167 -0.00167 3.12816 D49 -3.13371 0.00001 0.00000 0.00039 0.00039 -3.13332 D50 0.00098 -0.00003 0.00000 -0.00134 -0.00134 -0.00036 D51 -0.00489 -0.00001 0.00000 -0.00044 -0.00044 -0.00533 D52 3.13607 -0.00007 0.00000 -0.00357 -0.00357 3.13249 D53 -3.13958 0.00003 0.00000 0.00129 0.00129 -3.13829 D54 0.00137 -0.00004 0.00000 -0.00185 -0.00184 -0.00047 D55 0.00441 -0.00002 0.00000 -0.00102 -0.00102 0.00339 D56 -3.13622 -0.00016 0.00000 -0.00796 -0.00795 3.13901 D57 -3.13654 0.00004 0.00000 0.00210 0.00209 -3.13445 D58 0.00601 -0.00010 0.00000 -0.00484 -0.00484 0.00117 D59 0.00623 -0.00001 0.00000 -0.00056 -0.00056 0.00567 D60 -3.13708 0.00005 0.00000 0.00243 0.00243 -3.13465 D61 -3.13671 -0.00015 0.00000 -0.00729 -0.00729 3.13919 D62 0.00317 -0.00009 0.00000 -0.00430 -0.00430 -0.00113 D63 -0.00690 -0.00001 0.00000 -0.00048 -0.00048 -0.00738 D64 -3.14035 0.00002 0.00000 0.00113 0.00113 -3.13921 D65 3.13642 -0.00007 0.00000 -0.00348 -0.00348 3.13294 D66 0.00297 -0.00004 0.00000 -0.00187 -0.00187 0.00110 D67 -0.00273 0.00000 0.00000 -0.00008 -0.00008 -0.00281 D68 -3.13268 0.00001 0.00000 0.00050 0.00050 -3.13217 D69 3.13071 -0.00003 0.00000 -0.00169 -0.00169 3.12902 D70 0.00076 -0.00002 0.00000 -0.00111 -0.00111 -0.00034 D71 0.01311 0.00003 0.00000 0.00168 0.00168 0.01478 D72 -3.11640 -0.00002 0.00000 -0.00101 -0.00101 -3.11741 D73 -3.14009 0.00002 0.00000 0.00110 0.00110 -3.13899 D74 0.01359 -0.00003 0.00000 -0.00159 -0.00159 0.01200 D75 0.01492 0.00003 0.00000 0.00165 0.00165 0.01658 D76 -3.13765 0.00002 0.00000 0.00095 0.00095 -3.13670 D77 -3.11740 -0.00001 0.00000 -0.00064 -0.00063 -3.11804 D78 0.01321 -0.00003 0.00000 -0.00134 -0.00134 0.01187 D79 -0.00382 -0.00001 0.00000 -0.00023 -0.00023 -0.00404 D80 3.13036 -0.00004 0.00000 -0.00169 -0.00169 3.12867 D81 -3.13439 0.00001 0.00000 0.00048 0.00048 -3.13391 D82 -0.00022 -0.00002 0.00000 -0.00098 -0.00098 -0.00119 D83 -0.00716 0.00000 0.00000 -0.00016 -0.00016 -0.00732 D84 3.13628 -0.00007 0.00000 -0.00326 -0.00325 3.13303 D85 -3.14134 0.00003 0.00000 0.00130 0.00130 -3.14004 D86 0.00210 -0.00004 0.00000 -0.00180 -0.00180 0.00031 D87 0.00711 -0.00002 0.00000 -0.00087 -0.00087 0.00624 D88 -3.13391 -0.00015 0.00000 -0.00719 -0.00718 -3.14109 D89 -3.13632 0.00005 0.00000 0.00221 0.00221 -3.13411 D90 0.00585 -0.00008 0.00000 -0.00411 -0.00411 0.00174 Item Value Threshold Converged? Maximum Force 0.003920 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.292073 0.001800 NO RMS Displacement 0.074141 0.001200 NO Predicted change in Energy=-4.469043D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 23 19:21:37 2014, MaxMem= 1336934400 cpu: 23.3 (Enter /prod/G09/g09d1/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.254380 0.030991 -0.339420 2 6 0 -0.443324 -0.346234 -0.989934 3 6 0 1.473459 -1.258478 0.978966 4 6 0 0.982794 1.579364 0.649690 5 6 0 1.120439 2.817771 -0.011475 6 6 0 0.891102 4.019396 0.674459 7 6 0 0.541168 3.998088 2.035385 8 6 0 0.416393 2.769904 2.704014 9 6 0 0.633753 1.564758 2.015797 10 1 0 1.415599 2.826704 -1.067416 11 1 0 0.997725 4.973867 0.148789 12 1 0 0.374268 4.936066 2.574798 13 1 0 0.152370 2.746778 3.766432 14 1 0 0.536347 0.612554 2.546853 15 6 0 0.403773 -2.019322 1.493995 16 6 0 0.630440 -2.965955 2.506995 17 6 0 1.923242 -3.157037 3.019408 18 6 0 2.994090 -2.403187 2.508707 19 6 0 2.772239 -1.466446 1.489059 20 1 0 -0.608135 -1.880415 1.100392 21 1 0 -0.207274 -3.555311 2.894224 22 1 0 2.098036 -3.896861 3.807266 23 1 0 4.006524 -2.553281 2.897499 24 1 0 3.607384 -0.891939 1.071282 25 6 0 -0.554302 -1.316689 -2.008145 26 6 0 -1.811279 -1.674665 -2.515850 27 6 0 -2.972908 -1.052525 -2.026147 28 6 0 -2.869223 -0.075471 -1.023824 29 6 0 -1.611868 0.274932 -0.504042 30 1 0 -3.953604 -1.322884 -2.430680 31 1 0 -1.544362 1.037906 0.277580 32 46 0 2.828629 0.132068 -1.830068 33 1 0 0.356725 -1.782611 -2.401756 34 1 0 -1.883628 -2.432504 -3.302701 35 1 0 -3.768776 0.419319 -0.643011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.856789 0.000000 3 C 1.857112 2.895309 0.000000 4 C 1.857299 2.903465 2.898710 0.000000 5 C 2.809205 3.662466 4.209679 1.410580 0.000000 6 C 4.131258 4.858973 5.318629 2.441879 1.402499 7 C 4.678273 5.384693 5.442121 2.822306 2.432765 8 C 4.179277 4.908633 4.507886 2.440991 2.805682 9 C 2.878309 3.721075 3.122624 1.410068 2.432435 10 H 2.893438 3.678197 4.569435 2.166017 1.096454 11 H 4.973554 5.628213 6.305366 3.431293 2.165524 12 H 5.772956 6.424832 6.490553 3.917115 3.425311 13 H 5.044596 5.704787 5.055425 3.430239 3.900613 14 H 3.030570 3.793138 2.614806 2.175606 3.427708 15 C 2.879014 3.112347 1.410094 3.741478 5.116397 16 C 4.180079 4.499380 2.441522 4.922770 6.327264 17 C 4.678955 5.438389 2.823161 5.378987 6.747524 18 C 4.130816 5.318587 2.441882 4.833423 6.092643 19 C 2.808834 4.211903 1.410771 3.630925 4.830586 20 H 3.032407 2.598141 2.175910 3.834613 5.128076 21 H 5.045240 5.043866 3.430528 5.728795 7.128961 22 H 5.773628 6.486802 3.917964 6.418963 7.786190 23 H 4.972967 6.307483 3.431283 5.592347 6.755724 24 H 2.894565 4.577624 2.167143 3.629538 4.595564 25 C 2.805746 1.410976 3.610821 4.220649 4.887249 26 C 4.128483 2.442222 4.814193 5.330685 5.920206 27 C 4.678569 2.823363 5.370595 5.452937 5.982773 28 C 4.181369 2.441198 4.926414 4.514108 5.031213 29 C 2.881316 1.409764 3.750986 3.124887 3.764858 30 H 5.773165 3.918119 6.409590 6.502288 6.981653 31 H 3.037683 2.175941 3.856496 2.611161 3.217551 32 Pd 2.170371 3.411785 3.414788 3.413353 3.665814 33 H 2.889319 2.167141 3.598762 4.583248 5.240249 34 H 4.969601 3.431601 5.566061 6.319245 6.886360 35 H 5.047283 3.430023 5.738192 5.059072 5.482320 6 7 8 9 10 6 C 0.000000 7 C 1.405357 0.000000 8 C 2.430158 1.403948 0.000000 9 C 2.809032 2.435170 1.404729 0.000000 10 H 2.175256 3.429891 3.901964 3.421987 0.000000 11 H 1.094858 2.172518 3.424117 3.903873 2.502814 12 H 2.172254 1.094816 2.170422 3.427176 4.335839 13 H 3.424263 2.171051 1.094978 2.166477 4.996821 14 H 3.903624 3.423954 2.166390 1.094623 4.328797 15 C 6.113529 6.043278 4.939736 3.629159 5.573921 16 C 7.226427 6.980565 5.743231 4.557263 6.851846 17 C 7.620058 7.353520 6.123618 4.996535 7.263952 18 C 7.002614 6.871477 5.783039 4.643139 6.529323 19 C 5.856339 5.927672 4.997278 3.746835 5.177565 20 H 6.102204 6.062335 5.024612 3.774846 5.563440 21 H 7.969315 7.638823 6.358733 5.262515 7.684949 22 H 8.598737 8.239759 6.963536 5.931506 8.332741 23 H 7.605776 7.461392 6.423610 5.395482 7.167823 24 H 5.626443 5.851798 5.124190 3.971139 4.817288 25 C 6.144864 6.767352 6.312442 5.089825 4.683288 26 C 7.064224 7.643813 7.208585 6.083409 5.724773 27 C 6.924465 7.372480 6.962237 6.016267 5.935198 28 C 5.813102 6.130532 5.726099 4.919399 5.175348 29 C 4.655613 4.994612 4.542064 3.613316 3.999312 30 H 7.851944 8.274144 7.887513 7.010954 6.921410 31 H 3.870178 4.025170 3.568187 2.836045 3.710820 32 Pd 5.013780 5.926241 5.773644 4.654112 3.136775 33 H 6.588774 7.289632 6.840895 5.549450 4.914007 34 H 8.071179 8.702144 8.272591 7.113489 6.598535 35 H 6.034132 6.209429 5.851792 5.269113 5.731786 11 12 13 14 15 11 H 0.000000 12 H 2.505124 0.000000 13 H 4.331500 2.502442 0.000000 14 H 4.998463 4.326639 2.487915 0.000000 15 C 7.146121 7.038922 5.286103 2.837756 0.000000 16 C 8.290766 7.906463 5.869416 3.579968 1.404870 17 C 8.672292 8.251989 6.208790 4.044330 2.435173 18 C 7.998476 7.793104 6.014931 3.890585 2.808333 19 C 6.813432 6.922518 5.459066 3.231158 2.432144 20 H 7.103908 7.042968 5.394168 3.101126 1.094613 21 H 9.040814 8.517260 6.372317 4.247911 2.166399 22 H 9.658414 9.083554 6.922805 4.935822 3.427375 23 H 8.559569 8.329930 6.610611 4.710371 3.903171 24 H 6.486061 6.832220 5.695719 3.724523 3.422396 25 C 6.828781 7.807852 7.096258 5.065520 3.698186 26 C 7.693750 8.625142 7.929195 6.031060 4.593920 27 C 7.537484 8.260478 7.599738 5.999974 4.972733 28 C 6.467158 6.970353 6.327849 4.982070 4.564041 29 C 5.414440 5.928758 5.240182 3.746569 3.649460 30 H 8.415366 9.108224 8.474984 6.977207 5.905492 31 H 4.687279 4.914673 4.239249 3.108034 3.823812 32 Pd 5.541760 6.964563 6.732005 4.964158 4.643038 33 H 7.250252 8.361042 7.655303 5.500710 3.903220 34 H 8.664254 9.692209 8.996826 7.024666 5.330217 35 H 6.640059 6.922436 6.343157 5.361591 5.284311 16 17 18 19 20 16 C 0.000000 17 C 1.403716 0.000000 18 C 2.429723 1.405638 0.000000 19 C 2.805713 2.433282 1.402278 0.000000 20 H 2.165871 3.423487 3.902905 3.427734 0.000000 21 H 1.095012 2.171035 3.424142 3.900685 2.486725 22 H 2.170514 1.094812 2.172608 3.425719 4.326267 23 H 3.423557 2.172429 1.094856 2.165265 4.997742 24 H 3.901924 3.429606 2.173981 1.096386 4.329958 25 C 4.950775 5.899270 5.845811 4.828947 3.159697 26 C 5.732223 6.839821 6.990600 6.090261 3.816686 27 C 6.098745 7.338861 7.615396 6.747941 4.006594 28 C 5.750584 6.986523 7.230178 6.330520 3.589238 29 C 4.959600 6.057236 6.120770 5.121059 2.868310 30 H 6.934967 8.222220 8.592732 7.786008 4.896067 31 H 5.072568 6.094214 6.116911 5.135416 3.173347 32 Pd 5.765405 5.929195 5.027909 3.684431 4.944596 33 H 5.056783 5.807929 5.608338 4.590546 3.633946 34 H 6.352768 7.415273 7.587190 6.750654 4.617241 35 H 6.382454 7.655241 7.977232 7.133492 4.279940 21 22 23 24 25 21 H 0.000000 22 H 2.502950 0.000000 23 H 4.331301 2.505037 0.000000 24 H 4.996827 4.335123 2.500887 0.000000 25 C 5.400470 6.892836 6.811433 5.194507 0.000000 26 C 5.947988 7.759039 7.995195 6.545386 1.402107 27 C 6.174360 8.236105 8.672198 7.274620 2.433056 28 C 5.877615 7.913035 8.294107 6.855839 2.805061 29 C 5.309600 7.053695 7.150916 5.575287 2.431878 30 H 6.882828 9.064197 9.657484 8.343739 3.425468 31 H 5.452731 7.076558 7.111465 5.558304 3.427663 32 Pd 6.718066 6.967465 5.563131 3.173781 3.684403 33 H 5.613196 6.786322 6.480514 4.839636 1.096350 34 H 6.517111 8.279470 8.552833 7.187230 2.165185 35 H 6.402657 8.535448 9.045820 7.685437 3.900021 26 27 28 29 30 26 C 0.000000 27 C 1.405792 0.000000 28 C 2.429570 1.403579 0.000000 29 C 2.808570 2.435441 1.404955 0.000000 30 H 2.172685 1.094763 2.170521 3.427634 0.000000 31 H 3.902888 3.423127 2.165299 1.094358 4.325788 32 Pd 5.026263 5.924486 5.758352 4.636461 6.962493 33 H 2.173686 3.429368 3.901252 3.422011 4.334873 34 H 1.094846 2.172663 3.423489 3.903403 2.505290 35 H 3.424047 2.170897 1.095004 2.166198 2.503037 31 32 33 34 35 31 H 0.000000 32 Pd 4.938195 0.000000 33 H 4.329929 3.178542 0.000000 34 H 4.997725 5.563366 2.500649 0.000000 35 H 2.485590 6.709499 4.996143 4.331354 0.000000 Symmetry turned off by external request. Stoichiometry C18H15PPd Framework group C1[X(C18H15PPd)] Deg. of freedom 99 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2191112 0.2176883 0.2097663 Leave Link 202 at Thu Jan 23 19:21:39 2014, MaxMem= 1336934400 cpu: 0.1 (Enter /prod/G09/g09d1/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 457 basis functions, 802 primitive gaussians, 479 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1719.9323660485 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0246092212 Hartrees. Nuclear repulsion after empirical dispersion term = 1719.9077568273 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 35 GePol: Total number of spheres = 35 GePol: Number of exposed spheres = 35 (100.00%) GePol: Number of points = 2806 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.57D-09 GePol: Maximum weight of points = 0.21314 GePol: Number of points with low weight = 147 GePol: Fraction of low-weight points (<1% of avg) = 5.24% GePol: Cavity surface area = 314.314 Ang**2 GePol: Cavity volume = 294.836 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0117854338 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1719.8959713935 Hartrees. Leave Link 301 at Thu Jan 23 19:21:40 2014, MaxMem= 1336934400 cpu: 0.8 (Enter /prod/G09/g09d1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10964 LenP2D= 32739. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 1.26D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 474 474 474 474 474 MxSgAt= 35 MxSgA2= 35. Leave Link 302 at Thu Jan 23 19:21:42 2014, MaxMem= 1336934400 cpu: 5.5 (Enter /prod/G09/g09d1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 23 19:21:43 2014, MaxMem= 1336934400 cpu: 3.8 (Enter /prod/G09/g09d1/l401.exe) Initial guess from the checkpoint file: "/cescascratch/mbesora/PBEDTolPdPPh3.chk" B after Tr= 0.011902 0.001013 -0.011486 Rot= 1.000000 -0.000256 -0.000031 0.000576 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.60D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1163.71511796954 Leave Link 401 at Thu Jan 23 19:21:57 2014, MaxMem= 1336934400 cpu: 52.1 (Enter /prod/G09/g09d1/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 712691 IEndB= 712691 NGot= 1336934400 MDV= 1336468270 LenX= 1336468270 LenY= 1336238350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 23620908. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2803. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 2803 1535. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 9.12D-15 for 1511 1453. E= -1163.12338059089 DIIS: error= 2.32D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1163.12338059089 IErMin= 1 ErrMin= 2.32D-02 ErrMax= 2.32D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-01 BMatP= 1.57D-01 IDIUse=3 WtCom= 7.68D-01 WtEn= 2.32D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.11D-01 MaxDP=1.23D+01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.03D-01 CP: 1.30D+00 E= -1155.26131125931 Delta-E= 7.862069331587 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.00D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1163.12338059089 IErMin= 1 ErrMin= 2.32D-02 ErrMax= 1.00D-01 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.37D+00 BMatP= 1.57D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.978D+00 0.223D-01 Coeff: 0.978D+00 0.223D-01 Gap= -0.026 Goal= None Shift= 0.000 RMSDP=2.36D-02 MaxDP=1.17D+00 DE= 7.86D+00 OVMax= 9.77D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.26D-02 CP: 1.03D+00 5.03D-02 E= -1163.17794676807 Delta-E= -7.916635508759 Rises=F Damp=F DIIS: error= 1.01D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1163.17794676807 IErMin= 3 ErrMin= 1.01D-02 ErrMax= 1.01D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.37D-02 BMatP= 1.57D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D+00 0.478D-01 0.786D+00 Coeff: 0.166D+00 0.478D-01 0.786D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.95D-02 MaxDP=1.93D+00 DE=-7.92D+00 OVMax= 1.35D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.16D-02 CP: 1.12D+00 9.28D-02 6.14D-01 E= -1163.18956816153 Delta-E= -0.011621393464 Rises=F Damp=F DIIS: error= 9.36D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1163.18956816153 IErMin= 4 ErrMin= 9.36D-03 ErrMax= 9.36D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.64D-02 BMatP= 5.37D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-01 0.839D-02 0.500D+00 0.481D+00 Coeff: 0.108D-01 0.839D-02 0.500D+00 0.481D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=2.69D-02 MaxDP=2.31D+00 DE=-1.16D-02 OVMax= 6.67D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 7.74D-03 CP: 9.44D-01 7.89D-02 6.04D-01 3.76D-01 E= -1163.22122865297 Delta-E= -0.031660491441 Rises=F Damp=F DIIS: error= 2.81D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1163.22122865297 IErMin= 5 ErrMin= 2.81D-03 ErrMax= 2.81D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.23D-03 BMatP= 4.64D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02 0.244D-03 0.286D+00 0.323D+00 0.390D+00 Coeff: 0.120D-02 0.244D-03 0.286D+00 0.323D+00 0.390D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.16D-02 MaxDP=8.95D-01 DE=-3.17D-02 OVMax= 2.59D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.50D-03 CP: 1.02D+00 9.00D-02 6.34D-01 6.16D-01 5.20D-01 E= -1163.22653592544 Delta-E= -0.005307272465 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1163.22653592544 IErMin= 6 ErrMin= 1.28D-03 ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.26D-04 BMatP= 5.23D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.127D-02 0.173D+00 0.177D+00 0.279D+00 0.373D+00 Coeff: 0.234D-03-0.127D-02 0.173D+00 0.177D+00 0.279D+00 0.373D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.70D-03 MaxDP=1.13D-01 DE=-5.31D-03 OVMax= 8.49D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 8.07D-04 CP: 1.02D+00 8.10D-02 6.62D-01 5.78D-01 4.98D-01 CP: 6.62D-01 E= -1163.22750126382 Delta-E= -0.000965338378 Rises=F Damp=F DIIS: error= 5.70D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1163.22750126382 IErMin= 7 ErrMin= 5.70D-04 ErrMax= 5.70D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-04 BMatP= 9.26D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-04-0.578D-03 0.701D-01 0.306D-01 0.687D-01 0.180D+00 Coeff-Com: 0.651D+00 Coeff: 0.529D-04-0.578D-03 0.701D-01 0.306D-01 0.687D-01 0.180D+00 Coeff: 0.651D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.87D-04 MaxDP=4.59D-02 DE=-9.65D-04 OVMax= 3.59D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.41D-04 CP: 1.01D+00 7.94D-02 6.71D-01 5.43D-01 5.01D-01 CP: 5.89D-01 7.75D-01 E= -1163.22765757661 Delta-E= -0.000156312797 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1163.22765757661 IErMin= 8 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-05 BMatP= 1.72D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-05-0.136D-03 0.256D-01-0.210D-02 0.850D-02 0.577D-01 Coeff-Com: 0.340D+00 0.570D+00 Coeff: 0.257D-05-0.136D-03 0.256D-01-0.210D-02 0.850D-02 0.577D-01 Coeff: 0.340D+00 0.570D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.89D-04 MaxDP=8.03D-03 DE=-1.56D-04 OVMax= 1.41D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 8.25D-05 CP: 1.02D+00 7.96D-02 6.72D-01 5.43D-01 4.90D-01 CP: 6.13D-01 7.81D-01 7.72D-01 E= -1163.22766615019 Delta-E= -0.000008573575 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1163.22766615019 IErMin= 9 ErrMin= 3.10D-05 ErrMax= 3.10D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.71D-07 BMatP= 1.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-05-0.271D-04 0.723D-02-0.466D-02-0.148D-02 0.126D-01 Coeff-Com: 0.115D+00 0.340D+00 0.532D+00 Coeff: -0.150D-05-0.271D-04 0.723D-02-0.466D-02-0.148D-02 0.126D-01 Coeff: 0.115D+00 0.340D+00 0.532D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=4.11D-05 MaxDP=4.54D-03 DE=-8.57D-06 OVMax= 2.87D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.62D-05 CP: 1.02D+00 7.96D-02 6.72D-01 5.42D-01 4.90D-01 CP: 6.16D-01 8.02D-01 7.91D-01 8.13D-01 E= -1163.22766706149 Delta-E= -0.000000911305 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1163.22766706149 IErMin=10 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-07 BMatP= 9.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-05-0.544D-05 0.190D-02-0.308D-02-0.202D-02 0.194D-02 Coeff-Com: 0.391D-01 0.160D+00 0.341D+00 0.461D+00 Coeff: 0.208D-05-0.544D-05 0.190D-02-0.308D-02-0.202D-02 0.194D-02 Coeff: 0.391D-01 0.160D+00 0.341D+00 0.461D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=2.93D-03 DE=-9.11D-07 OVMax= 1.20D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.01D+00 7.95D-02 6.72D-01 5.42D-01 4.91D-01 CP: 6.12D-01 8.05D-01 7.91D-01 8.19D-01 6.97D-01 E= -1163.22766720362 Delta-E= -0.000000142129 Rises=F Damp=F DIIS: error= 4.20D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1163.22766720362 IErMin=11 ErrMin= 4.20D-06 ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-08 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-08-0.240D-05 0.854D-03-0.143D-02-0.884D-03 0.973D-03 Coeff-Com: 0.165D-01 0.725D-01 0.169D+00 0.296D+00 0.446D+00 Coeff: -0.624D-08-0.240D-05 0.854D-03-0.143D-02-0.884D-03 0.973D-03 Coeff: 0.165D-01 0.725D-01 0.169D+00 0.296D+00 0.446D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=8.74D-04 DE=-1.42D-07 OVMax= 3.82D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.66D-06 CP: 1.01D+00 7.95D-02 6.72D-01 5.42D-01 4.91D-01 CP: 6.13D-01 8.05D-01 7.92D-01 7.95D-01 6.67D-01 CP: 5.44D-01 E= -1163.22766721791 Delta-E= -0.000000014289 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1163.22766721791 IErMin=12 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D-09 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-07-0.696D-06 0.328D-03-0.589D-03-0.386D-03 0.421D-03 Coeff-Com: 0.572D-02 0.284D-01 0.703D-01 0.142D+00 0.292D+00 0.461D+00 Coeff: -0.422D-07-0.696D-06 0.328D-03-0.589D-03-0.386D-03 0.421D-03 Coeff: 0.572D-02 0.284D-01 0.703D-01 0.142D+00 0.292D+00 0.461D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.76D-04 DE=-1.43D-08 OVMax= 1.43D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 7.63D-07 CP: 1.01D+00 7.95D-02 6.72D-01 5.42D-01 4.91D-01 CP: 6.14D-01 8.04D-01 7.91D-01 8.01D-01 6.41D-01 CP: 5.71D-01 8.51D-01 E= -1163.22766721975 Delta-E= -0.000000001843 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1163.22766721975 IErMin=13 ErrMin= 3.67D-07 ErrMax= 3.67D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-10 BMatP= 1.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-07-0.289D-06 0.952D-04-0.179D-03-0.124D-03 0.139D-03 Coeff-Com: 0.134D-02 0.775D-02 0.202D-01 0.447D-01 0.106D+00 0.226D+00 Coeff-Com: 0.595D+00 Coeff: -0.320D-07-0.289D-06 0.952D-04-0.179D-03-0.124D-03 0.139D-03 Coeff: 0.134D-02 0.775D-02 0.202D-01 0.447D-01 0.106D+00 0.226D+00 Coeff: 0.595D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=9.28D-07 MaxDP=7.08D-05 DE=-1.84D-09 OVMax= 2.60D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.01D-07 CP: 1.01D+00 7.95D-02 6.72D-01 5.42D-01 4.91D-01 CP: 6.14D-01 8.04D-01 7.92D-01 8.01D-01 6.60D-01 CP: 5.87D-01 8.20D-01 7.74D-01 E= -1163.22766721980 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1163.22766721980 IErMin=14 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D-11 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-07-0.132D-06 0.344D-04-0.657D-04-0.485D-04 0.537D-04 Coeff-Com: 0.361D-03 0.250D-02 0.694D-02 0.162D-01 0.424D-01 0.103D+00 Coeff-Com: 0.380D+00 0.448D+00 Coeff: -0.234D-07-0.132D-06 0.344D-04-0.657D-04-0.485D-04 0.537D-04 Coeff: 0.361D-03 0.250D-02 0.694D-02 0.162D-01 0.424D-01 0.103D+00 Coeff: 0.380D+00 0.448D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=2.14D-05 DE=-4.37D-11 OVMax= 1.14D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.01D+00 7.95D-02 6.72D-01 5.42D-01 4.91D-01 CP: 6.14D-01 8.04D-01 7.92D-01 8.01D-01 6.58D-01 CP: 5.91D-01 8.05D-01 8.14D-01 7.95D-01 E= -1163.22766721983 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 3.91D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1163.22766721983 IErMin=15 ErrMin= 3.91D-08 ErrMax= 3.91D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D-12 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-08-0.209D-07 0.763D-05-0.165D-04-0.149D-04 0.988D-05 Coeff-Com: 0.176D-04 0.437D-03 0.149D-02 0.374D-02 0.117D-01 0.331D-01 Coeff-Com: 0.160D+00 0.296D+00 0.493D+00 Coeff: -0.438D-08-0.209D-07 0.763D-05-0.165D-04-0.149D-04 0.988D-05 Coeff: 0.176D-04 0.437D-03 0.149D-02 0.374D-02 0.117D-01 0.331D-01 Coeff: 0.160D+00 0.296D+00 0.493D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=8.13D-08 MaxDP=7.77D-06 DE=-2.68D-11 OVMax= 4.08D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 2.57D-08 CP: 1.01D+00 7.95D-02 6.72D-01 5.42D-01 4.91D-01 CP: 6.14D-01 8.04D-01 7.92D-01 8.01D-01 6.58D-01 CP: 5.89D-01 8.18D-01 7.98D-01 8.21D-01 6.35D-01 E= -1163.22766721973 Delta-E= 0.000000000095 Rises=F Damp=F DIIS: error= 1.57D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1163.22766721983 IErMin=16 ErrMin= 1.57D-08 ErrMax= 1.57D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-13 BMatP= 1.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-08-0.283D-08 0.255D-05-0.567D-05-0.593D-05 0.238D-05 Coeff-Com: -0.170D-04 0.932D-04 0.460D-03 0.126D-02 0.460D-02 0.143D-01 Coeff-Com: 0.786D-01 0.165D+00 0.329D+00 0.406D+00 Coeff: -0.200D-08-0.283D-08 0.255D-05-0.567D-05-0.593D-05 0.238D-05 Coeff: -0.170D-04 0.932D-04 0.460D-03 0.126D-02 0.460D-02 0.143D-01 Coeff: 0.786D-01 0.165D+00 0.329D+00 0.406D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=1.67D-06 DE= 9.55D-11 OVMax= 1.31D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 8.17D-09 CP: 1.01D+00 7.95D-02 6.72D-01 5.42D-01 4.91D-01 CP: 6.14D-01 8.04D-01 7.92D-01 8.01D-01 6.57D-01 CP: 5.90D-01 8.18D-01 8.04D-01 8.07D-01 7.20D-01 CP: 9.52D-01 E= -1163.22766721966 Delta-E= 0.000000000065 Rises=F Damp=F DIIS: error= 3.04D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -1163.22766721983 IErMin=17 ErrMin= 3.04D-09 ErrMax= 3.04D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-14 BMatP= 1.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-10 0.116D-08-0.187D-07-0.404D-07-0.441D-06-0.643D-06 Coeff-Com: -0.909D-05-0.206D-04-0.450D-05 0.314D-04 0.385D-03 0.162D-02 Coeff-Com: 0.119D-01 0.314D-01 0.778D-01 0.205D+00 0.672D+00 Coeff: 0.104D-10 0.116D-08-0.187D-07-0.404D-07-0.441D-06-0.643D-06 Coeff: -0.909D-05-0.206D-04-0.450D-05 0.314D-04 0.385D-03 0.162D-02 Coeff: 0.119D-01 0.314D-01 0.778D-01 0.205D+00 0.672D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.94D-09 MaxDP=3.90D-07 DE= 6.50D-11 OVMax= 3.87D-08 Error on total polarization charges = 0.05856 SCF Done: E(RPBE-PBE) = -1163.22766722 A.U. after 17 cycles NFock= 17 Conv=0.69D-08 -V/T= 2.0792 KE= 1.077904192643D+03 PE=-6.135837725749D+03 EE= 2.174809894493D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -7.40 (included in total energy above) Leave Link 502 at Thu Jan 23 19:29:00 2014, MaxMem= 1336934400 cpu: 1656.3 (Enter /prod/G09/g09d1/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10964 LenP2D= 32739. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 192 Leave Link 701 at Thu Jan 23 19:29:33 2014, MaxMem= 1336934400 cpu: 124.7 (Enter /prod/G09/g09d1/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jan 23 19:29:33 2014, MaxMem= 1336934400 cpu: 0.1 (Enter /prod/G09/g09d1/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Thu Jan 23 19:31:28 2014, MaxMem= 1336934400 cpu: 455.3 (Enter /prod/G09/g09d1/l716.exe) Dipole =-3.40116141D-01-1.88563605D-02 3.30200822D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000046516 -0.000005228 0.000122171 2 6 0.000092441 0.000521269 0.000357169 3 6 -0.000503111 0.000090813 -0.000096832 4 6 0.000017483 -0.000491580 0.000203144 5 6 -0.000350314 0.000156446 -0.000035068 6 6 0.000081490 -0.000074853 -0.000353009 7 6 -0.000225077 0.000077819 0.000308231 8 6 0.000269054 0.000095217 -0.000049198 9 6 0.000278813 -0.000243518 0.000098326 10 1 0.000075006 0.000117542 -0.000031180 11 1 0.000027069 0.000027079 -0.000018879 12 1 -0.000030090 0.000015149 -0.000019928 13 1 -0.000067068 -0.000070713 0.000005914 14 1 -0.000235810 0.000131037 -0.000145623 15 6 -0.000107494 -0.000154660 -0.000419104 16 6 0.000117256 -0.000045582 -0.000016574 17 6 -0.000040498 -0.000286621 0.000021009 18 6 0.000165326 0.000270346 -0.000026179 19 6 0.000037433 0.000016560 0.000235791 20 1 0.000012874 0.000161567 0.000204599 21 1 -0.000046308 0.000020457 -0.000029025 22 1 0.000020741 0.000022562 0.000021432 23 1 0.000054022 0.000028514 -0.000005286 24 1 0.000081953 -0.000039251 0.000084817 25 6 -0.000190196 -0.000324690 0.000062399 26 6 0.000207372 -0.000037654 -0.000119985 27 6 -0.000287248 -0.000148331 0.000051832 28 6 0.000102184 0.000091394 -0.000145798 29 6 0.000166665 0.000300170 -0.000037611 30 1 -0.000007881 -0.000039898 0.000007803 31 1 0.000056056 -0.000167419 0.000165083 32 46 0.000225941 0.000023091 -0.000305194 33 1 -0.000014586 -0.000014298 -0.000138338 34 1 0.000051158 -0.000020429 -0.000034945 35 1 0.000011863 -0.000002308 0.000078038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521269 RMS 0.000170197 Leave Link 716 at Thu Jan 23 19:31:29 2014, MaxMem= 1336934400 cpu: 1.2 (Enter /prod/G09/g09d1/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374589 RMS 0.000108975 Search for a local minimum. Step number 2 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10897D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.21D-04 DEPred=-4.47D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 5.0454D-01 7.9195D-01 Trust test= 9.43D-01 RLast= 2.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00389 0.00424 0.00444 0.01327 0.01328 Eigenvalues --- 0.01335 0.01942 0.01945 0.01947 0.01969 Eigenvalues --- 0.01970 0.01979 0.01979 0.01980 0.01989 Eigenvalues --- 0.01990 0.01990 0.01991 0.01993 0.01993 Eigenvalues --- 0.01998 0.02000 0.02000 0.02001 0.02001 Eigenvalues --- 0.02002 0.02009 0.02010 0.02011 0.02056 Eigenvalues --- 0.07575 0.07629 0.09413 0.15982 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.17940 0.18016 Eigenvalues --- 0.21914 0.21999 0.21999 0.22000 0.22000 Eigenvalues --- 0.22005 0.22143 0.22162 0.22178 0.22567 Eigenvalues --- 0.23461 0.23474 0.23478 0.24955 0.24998 Eigenvalues --- 0.25026 0.34411 0.34474 0.34481 0.34567 Eigenvalues --- 0.34609 0.34612 0.34618 0.34621 0.34622 Eigenvalues --- 0.34633 0.34636 0.34638 0.34744 0.34766 Eigenvalues --- 0.35046 0.40417 0.40429 0.40451 0.40486 Eigenvalues --- 0.40492 0.40532 0.43877 0.43929 0.43945 Eigenvalues --- 0.44103 0.44118 0.44466 0.44482 0.44488 Eigenvalues --- 0.44518 0.44727 0.44750 0.45466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.11302133D-06. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 4.21D-04 SmlDif= 1.00D-05 RMS Error= 0.5546274542D-03 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.08910 -0.08910 Iteration 1 RMS(Cart)= 0.02549112 RMS(Int)= 0.00021041 Iteration 2 RMS(Cart)= 0.00035195 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000260 ITry= 1 IFail=0 DXMaxC= 1.12D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50882 -0.00029 0.00016 -0.00151 -0.00136 3.50747 R2 3.50943 -0.00007 0.00019 -0.00040 -0.00021 3.50922 R3 3.50979 -0.00025 0.00022 -0.00130 -0.00108 3.50871 R4 4.10141 0.00037 0.00153 0.00115 0.00268 4.10409 R5 2.66636 0.00034 -0.00021 0.00093 0.00072 2.66708 R6 2.66407 -0.00018 -0.00015 -0.00039 -0.00054 2.66353 R7 2.66469 -0.00004 -0.00014 -0.00003 -0.00017 2.66452 R8 2.66597 0.00028 -0.00022 0.00078 0.00056 2.66654 R9 2.66561 0.00027 -0.00020 0.00075 0.00055 2.66616 R10 2.66464 -0.00011 -0.00014 -0.00022 -0.00036 2.66428 R11 2.65034 -0.00011 -0.00037 -0.00011 -0.00048 2.64986 R12 2.07200 0.00006 0.00058 -0.00006 0.00052 2.07251 R13 2.65574 0.00027 -0.00043 0.00085 0.00041 2.65615 R14 2.06898 0.00004 0.00054 -0.00010 0.00044 2.06942 R15 2.65308 0.00006 -0.00044 0.00034 -0.00011 2.65297 R16 2.06890 0.00001 0.00055 -0.00021 0.00034 2.06924 R17 2.65455 0.00009 -0.00033 0.00034 0.00001 2.65456 R18 2.06921 0.00002 0.00055 -0.00017 0.00038 2.06958 R19 2.06854 -0.00017 0.00069 -0.00081 -0.00012 2.06841 R20 2.65482 0.00012 -0.00034 0.00043 0.00010 2.65492 R21 2.06852 -0.00006 0.00068 -0.00048 0.00020 2.06872 R22 2.65264 0.00011 -0.00045 0.00046 0.00002 2.65266 R23 2.06927 0.00002 0.00055 -0.00016 0.00038 2.06966 R24 2.65627 0.00018 -0.00043 0.00062 0.00019 2.65647 R25 2.06889 0.00001 0.00055 -0.00021 0.00034 2.06924 R26 2.64992 -0.00009 -0.00037 -0.00006 -0.00043 2.64949 R27 2.06898 0.00004 0.00054 -0.00010 0.00044 2.06942 R28 2.07187 0.00000 0.00058 -0.00023 0.00035 2.07222 R29 2.64960 -0.00006 -0.00038 0.00001 -0.00037 2.64923 R30 2.07180 0.00004 0.00058 -0.00010 0.00048 2.07228 R31 2.65656 0.00019 -0.00043 0.00067 0.00024 2.65680 R32 2.06896 0.00004 0.00054 -0.00011 0.00043 2.06939 R33 2.65238 0.00021 -0.00044 0.00069 0.00025 2.65263 R34 2.06880 0.00001 0.00054 -0.00018 0.00036 2.06916 R35 2.65498 0.00009 -0.00034 0.00036 0.00002 2.65500 R36 2.06926 0.00002 0.00055 -0.00018 0.00037 2.06962 R37 2.06804 0.00000 0.00068 -0.00027 0.00041 2.06845 A1 1.78801 -0.00024 -0.00062 -0.00205 -0.00268 1.78533 A2 1.79491 -0.00031 -0.00055 -0.00295 -0.00351 1.79141 A3 2.01754 0.00019 0.00040 0.00103 0.00144 2.01898 A4 1.79060 0.00008 -0.00057 0.00041 -0.00017 1.79043 A5 2.02011 0.00013 0.00047 0.00190 0.00237 2.02249 A6 2.01862 0.00007 0.00058 0.00090 0.00148 2.02010 A7 2.05383 0.00023 0.00019 0.00093 0.00111 2.05494 A8 2.15030 -0.00027 0.00000 -0.00117 -0.00117 2.14913 A9 2.07896 0.00003 -0.00019 0.00015 -0.00004 2.07892 A10 2.14653 -0.00005 -0.00003 -0.00022 -0.00024 2.14628 A11 2.05742 0.00009 0.00023 0.00032 0.00054 2.05796 A12 2.07918 -0.00004 -0.00020 -0.00010 -0.00030 2.07889 A13 2.05785 -0.00007 0.00025 -0.00040 -0.00015 2.05770 A14 2.14541 0.00008 -0.00004 0.00037 0.00032 2.14573 A15 2.07985 -0.00002 -0.00022 -0.00003 -0.00025 2.07961 A16 2.10250 0.00007 0.00005 0.00033 0.00038 2.10288 A17 2.07696 0.00008 -0.00006 0.00061 0.00056 2.07751 A18 2.10371 -0.00015 0.00001 -0.00095 -0.00095 2.10276 A19 2.09595 -0.00004 0.00009 -0.00018 -0.00009 2.09586 A20 2.08998 0.00000 -0.00007 -0.00004 -0.00011 2.08987 A21 2.09718 0.00004 -0.00002 0.00022 0.00020 2.09738 A22 2.09046 -0.00009 -0.00005 -0.00038 -0.00042 2.09003 A23 2.09681 0.00001 0.00004 -0.00002 0.00001 2.09682 A24 2.09589 0.00007 0.00001 0.00040 0.00041 2.09630 A25 2.09837 0.00011 0.00004 0.00051 0.00055 2.09892 A26 2.09670 0.00001 -0.00001 0.00019 0.00017 2.09687 A27 2.08811 -0.00012 -0.00003 -0.00068 -0.00072 2.08740 A28 2.09910 -0.00003 0.00007 -0.00024 -0.00017 2.09893 A29 2.09562 0.00002 0.00009 0.00007 0.00015 2.09577 A30 2.08845 0.00002 -0.00016 0.00021 0.00003 2.08848 A31 2.09965 -0.00005 0.00006 -0.00029 -0.00023 2.09942 A32 2.09609 0.00004 0.00011 0.00019 0.00029 2.09638 A33 2.08741 0.00001 -0.00017 0.00013 -0.00004 2.08737 A34 2.09848 0.00010 0.00004 0.00049 0.00054 2.09902 A35 2.08774 -0.00011 -0.00003 -0.00067 -0.00071 2.08703 A36 2.09696 0.00001 -0.00001 0.00018 0.00017 2.09713 A37 2.08978 -0.00007 -0.00005 -0.00029 -0.00033 2.08944 A38 2.09639 0.00005 0.00001 0.00027 0.00028 2.09667 A39 2.09698 0.00002 0.00003 0.00005 0.00008 2.09706 A40 2.09661 -0.00004 0.00009 -0.00023 -0.00014 2.09647 A41 2.09663 0.00005 -0.00003 0.00032 0.00029 2.09692 A42 2.08988 -0.00001 -0.00006 -0.00011 -0.00017 2.08971 A43 2.10254 0.00009 0.00004 0.00043 0.00046 2.10300 A44 2.07857 0.00009 -0.00008 0.00071 0.00063 2.07921 A45 2.10204 -0.00018 0.00004 -0.00113 -0.00109 2.10094 A46 2.10298 0.00005 0.00005 0.00026 0.00031 2.10329 A47 2.07832 0.00008 -0.00009 0.00062 0.00054 2.07886 A48 2.10186 -0.00014 0.00004 -0.00090 -0.00086 2.10100 A49 2.09631 -0.00005 0.00008 -0.00020 -0.00012 2.09619 A50 2.09002 -0.00003 -0.00006 -0.00025 -0.00031 2.08971 A51 2.09680 0.00008 -0.00002 0.00046 0.00045 2.09724 A52 2.08954 -0.00009 -0.00005 -0.00038 -0.00042 2.08912 A53 2.09695 0.00003 0.00003 0.00006 0.00010 2.09704 A54 2.09666 0.00006 0.00001 0.00031 0.00032 2.09699 A55 2.09893 0.00012 0.00005 0.00057 0.00063 2.09956 A56 2.09695 0.00000 -0.00002 0.00010 0.00008 2.09703 A57 2.08730 -0.00012 -0.00004 -0.00067 -0.00071 2.08659 A58 2.09949 -0.00007 0.00005 -0.00039 -0.00035 2.09915 A59 2.09697 -0.00005 0.00007 -0.00038 -0.00032 2.09665 A60 2.08671 0.00012 -0.00012 0.00081 0.00068 2.08738 D1 -1.50590 -0.00001 0.00442 0.00249 0.00691 -1.49898 D2 1.62103 -0.00009 0.00465 -0.00423 0.00042 1.62145 D3 2.92341 0.00007 0.00540 0.00354 0.00893 2.93234 D4 -0.23285 -0.00001 0.00562 -0.00318 0.00244 -0.23041 D5 0.70706 0.00010 0.00481 0.00400 0.00881 0.71587 D6 -2.44920 0.00002 0.00504 -0.00272 0.00232 -2.44688 D7 -0.25504 0.00030 0.00604 0.02973 0.03577 -0.21927 D8 2.89809 0.00030 0.00581 0.02969 0.03550 2.93359 D9 1.60217 -0.00008 0.00509 0.02610 0.03118 1.63335 D10 -1.52789 -0.00008 0.00486 0.02605 0.03091 -1.49698 D11 -2.46634 0.00015 0.00570 0.02878 0.03448 -2.43186 D12 0.68679 0.00015 0.00547 0.02874 0.03421 0.72099 D13 -1.57004 -0.00004 0.00520 0.01082 0.01603 -1.55402 D14 1.55882 -0.00012 0.00541 0.00487 0.01028 1.56909 D15 2.86124 0.00028 0.00622 0.01377 0.01998 2.88122 D16 -0.29308 0.00021 0.00642 0.00781 0.01423 -0.27885 D17 0.64561 0.00001 0.00567 0.01044 0.01612 0.66173 D18 -2.50871 -0.00006 0.00588 0.00449 0.01037 -2.49834 D19 3.11003 -0.00008 -0.00002 -0.00518 -0.00520 3.10483 D20 -0.03845 -0.00010 0.00019 -0.00690 -0.00672 -0.04517 D21 -0.01752 0.00000 -0.00023 0.00127 0.00104 -0.01648 D22 3.11719 -0.00002 -0.00003 -0.00046 -0.00049 3.11670 D23 -3.12061 0.00008 -0.00003 0.00597 0.00594 -3.11467 D24 0.02676 -0.00005 0.00053 -0.00166 -0.00113 0.02563 D25 0.00612 0.00000 0.00020 -0.00083 -0.00063 0.00549 D26 -3.12970 -0.00013 0.00077 -0.00846 -0.00770 -3.13740 D27 -3.12378 -0.00007 -0.00005 -0.00386 -0.00390 -3.12768 D28 0.02593 -0.00014 0.00055 -0.00821 -0.00766 0.01828 D29 0.00614 -0.00007 0.00019 -0.00381 -0.00362 0.00252 D30 -3.12734 -0.00014 0.00079 -0.00817 -0.00737 -3.13471 D31 3.11415 0.00003 -0.00002 0.00167 0.00165 3.11580 D32 -0.03672 0.00004 0.00022 0.00199 0.00221 -0.03451 D33 -0.01636 0.00003 -0.00024 0.00163 0.00139 -0.01497 D34 3.11596 0.00003 0.00000 0.00195 0.00195 3.11790 D35 3.11063 -0.00005 -0.00009 -0.00393 -0.00401 3.10662 D36 -0.03780 -0.00009 0.00021 -0.00589 -0.00568 -0.04348 D37 -0.01872 0.00001 -0.00028 0.00179 0.00151 -0.01721 D38 3.11603 -0.00002 0.00001 -0.00017 -0.00016 3.11587 D39 -3.12015 0.00004 0.00004 0.00353 0.00357 -3.11659 D40 0.02744 -0.00008 0.00066 -0.00359 -0.00293 0.02450 D41 0.00855 -0.00003 0.00025 -0.00250 -0.00225 0.00630 D42 -3.12704 -0.00015 0.00087 -0.00962 -0.00875 -3.13579 D43 0.01694 -0.00002 0.00016 -0.00135 -0.00119 0.01575 D44 -3.13768 -0.00001 0.00013 -0.00104 -0.00091 -3.13858 D45 -3.11771 0.00001 -0.00014 0.00064 0.00050 -3.11721 D46 0.01086 0.00002 -0.00017 0.00095 0.00078 0.01164 D47 -0.00480 0.00003 0.00001 0.00158 0.00158 -0.00322 D48 3.12816 0.00003 -0.00015 0.00193 0.00178 3.12994 D49 -3.13332 0.00003 0.00003 0.00127 0.00130 -3.13201 D50 -0.00036 0.00003 -0.00012 0.00163 0.00151 0.00115 D51 -0.00533 -0.00005 -0.00004 -0.00229 -0.00232 -0.00765 D52 3.13249 0.00006 -0.00032 0.00372 0.00340 3.13590 D53 -3.13829 -0.00005 0.00011 -0.00264 -0.00252 -3.14082 D54 -0.00047 0.00006 -0.00016 0.00336 0.00320 0.00273 D55 0.00339 0.00004 -0.00009 0.00276 0.00267 0.00607 D56 3.13901 0.00017 -0.00071 0.00986 0.00915 -3.13503 D57 -3.13445 -0.00006 0.00019 -0.00321 -0.00302 -3.13747 D58 0.00117 0.00006 -0.00043 0.00388 0.00345 0.00462 D59 0.00567 0.00004 -0.00005 0.00199 0.00194 0.00761 D60 -3.13465 -0.00001 0.00022 -0.00041 -0.00020 -3.13485 D61 3.13919 0.00011 -0.00065 0.00632 0.00567 -3.13832 D62 -0.00113 0.00007 -0.00038 0.00392 0.00354 0.00240 D63 -0.00738 0.00004 -0.00004 0.00205 0.00201 -0.00537 D64 -3.13921 -0.00004 0.00010 -0.00214 -0.00203 -3.14125 D65 3.13294 0.00008 -0.00031 0.00446 0.00416 3.13710 D66 0.00110 0.00000 -0.00017 0.00028 0.00011 0.00122 D67 -0.00281 -0.00008 -0.00001 -0.00423 -0.00424 -0.00705 D68 -3.13217 -0.00004 0.00004 -0.00234 -0.00230 -3.13447 D69 3.12902 0.00000 -0.00015 -0.00004 -0.00019 3.12883 D70 -0.00034 0.00003 -0.00010 0.00185 0.00175 0.00140 D71 0.01478 0.00005 0.00015 0.00239 0.00254 0.01732 D72 -3.11741 0.00004 -0.00009 0.00205 0.00196 -3.11544 D73 -3.13899 0.00001 0.00010 0.00051 0.00061 -3.13838 D74 0.01200 0.00000 -0.00014 0.00018 0.00004 0.01204 D75 0.01658 -0.00004 0.00015 -0.00233 -0.00219 0.01439 D76 -3.13670 0.00000 0.00008 -0.00046 -0.00037 -3.13707 D77 -3.11804 -0.00001 -0.00006 -0.00059 -0.00065 -3.11868 D78 0.01187 0.00002 -0.00012 0.00129 0.00117 0.01304 D79 -0.00404 0.00006 -0.00002 0.00292 0.00290 -0.00114 D80 3.12867 0.00005 -0.00015 0.00273 0.00258 3.13125 D81 -3.13391 0.00002 0.00004 0.00104 0.00108 -3.13283 D82 -0.00119 0.00002 -0.00009 0.00085 0.00076 -0.00044 D83 -0.00732 -0.00005 -0.00001 -0.00249 -0.00250 -0.00982 D84 3.13303 0.00004 -0.00029 0.00252 0.00224 3.13526 D85 -3.14004 -0.00004 0.00012 -0.00229 -0.00217 3.14097 D86 0.00031 0.00005 -0.00016 0.00272 0.00256 0.00287 D87 0.00624 0.00002 -0.00008 0.00145 0.00137 0.00761 D88 -3.14109 0.00015 -0.00064 0.00904 0.00840 -3.13269 D89 -3.13411 -0.00007 0.00020 -0.00353 -0.00334 -3.13745 D90 0.00174 0.00007 -0.00037 0.00405 0.00369 0.00543 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.111695 0.001800 NO RMS Displacement 0.025514 0.001200 NO Predicted change in Energy=-2.876611D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 23 19:31:35 2014, MaxMem= 1336934400 cpu: 16.3 (Enter /prod/G09/g09d1/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.262781 0.030165 -0.343639 2 6 0 -0.437153 -0.340386 -0.990104 3 6 0 1.474504 -1.260580 0.974544 4 6 0 0.992806 1.578086 0.645551 5 6 0 1.111606 2.816209 -0.020400 6 6 0 0.877825 4.017482 0.664125 7 6 0 0.540686 3.996844 2.028514 8 6 0 0.435270 2.769326 2.701562 9 6 0 0.656247 1.564119 2.014597 10 1 0 1.397354 2.825802 -1.079204 11 1 0 0.970725 4.971479 0.134523 12 1 0 0.368635 4.934868 2.566585 13 1 0 0.178202 2.746022 3.765886 14 1 0 0.565420 0.612373 2.547502 15 6 0 0.407355 -2.043983 1.459909 16 6 0 0.628409 -2.993863 2.471178 17 6 0 1.911969 -3.164479 3.013220 18 6 0 2.979487 -2.384609 2.535393 19 6 0 2.764274 -1.446526 1.515872 20 1 0 -0.598685 -1.917856 1.047128 21 1 0 -0.207637 -3.600552 2.835117 22 1 0 2.081836 -3.905691 3.801104 23 1 0 3.985018 -2.516586 2.948565 24 1 0 3.598685 -0.853330 1.123006 25 6 0 -0.556821 -1.317581 -2.001390 26 6 0 -1.817267 -1.674575 -2.500576 27 6 0 -2.974610 -1.046785 -2.007579 28 6 0 -2.861909 -0.062662 -1.012988 29 6 0 -1.600875 0.287320 -0.501879 30 1 0 -3.958656 -1.318081 -2.403781 31 1 0 -1.526981 1.050290 0.279472 32 46 0 2.836923 0.127380 -1.836724 33 1 0 0.350487 -1.788924 -2.397832 34 1 0 -1.895651 -2.437444 -3.282285 35 1 0 -3.758061 0.435374 -0.627853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.856071 0.000000 3 C 1.857002 2.891544 0.000000 4 C 1.856729 2.898393 2.897981 0.000000 5 C 2.808804 3.647338 4.212103 1.410870 0.000000 6 C 4.130675 4.843207 5.320745 2.442175 1.402243 7 C 4.677934 5.373991 5.442735 2.822656 2.432672 8 C 4.178639 4.905081 4.505856 2.440713 2.805121 9 C 2.877877 3.721678 3.119323 1.409877 2.432343 10 H 2.893916 3.660342 4.574095 2.166849 1.096727 11 H 4.972979 5.609172 6.308564 3.431728 2.165418 12 H 5.772782 6.413083 6.491619 3.917646 3.425378 13 H 5.043847 5.702983 5.052212 3.429890 3.900273 14 H 3.030507 3.798362 2.609326 2.175471 3.427730 15 C 2.878651 3.101290 1.410002 3.758366 5.129206 16 C 4.179757 4.489636 2.441324 4.936438 6.340219 17 C 4.679284 5.433275 2.823545 5.379836 6.753670 18 C 4.131227 5.318026 2.442266 4.818854 6.088478 19 C 2.809427 4.213382 1.411070 3.611625 4.823106 20 H 3.032173 2.581630 2.176096 3.862087 5.145491 21 H 5.044673 5.031270 3.430277 5.749222 7.146272 22 H 5.774141 6.481695 3.918533 6.419915 7.792893 23 H 4.973441 6.309084 3.431762 5.569878 6.746106 24 H 2.896214 4.584357 2.167957 3.595880 4.578041 25 C 2.806334 1.411357 3.603570 4.218119 4.878134 26 C 4.128585 2.442602 4.804540 5.326765 5.907344 27 C 4.678034 2.823640 5.360353 5.446965 5.963955 28 C 4.179679 2.440716 4.918310 4.505733 5.006191 29 C 2.879530 1.409478 3.746168 3.116063 3.739606 30 H 5.772812 3.918591 6.398095 6.496397 6.962788 31 H 3.035078 2.175667 3.851254 2.600367 3.189128 32 Pd 2.171791 3.413963 3.418456 3.415700 3.674991 33 H 2.891552 2.168026 3.593812 4.583831 5.238200 34 H 4.969953 3.432050 5.555497 6.316293 6.876363 35 H 5.045179 3.429499 5.729195 5.049563 5.454451 6 7 8 9 10 6 C 0.000000 7 C 1.405576 0.000000 8 C 2.430000 1.403890 0.000000 9 C 2.809246 2.435508 1.404733 0.000000 10 H 2.174674 3.429741 3.901664 3.422380 0.000000 11 H 1.095088 2.173027 3.424307 3.904315 2.501814 12 H 2.172608 1.094994 2.170768 3.427734 4.335689 13 H 3.424472 2.171270 1.095177 2.166203 4.996758 14 H 3.903777 3.424121 2.166361 1.094558 4.329477 15 C 6.131556 6.068993 4.970958 3.658965 5.580502 16 C 7.244765 7.005257 5.771024 4.580878 6.860393 17 C 7.626812 7.357622 6.122729 4.993368 7.272979 18 C 6.993240 6.850374 5.750104 4.610979 6.535812 19 C 5.842906 5.902323 4.960194 3.708974 5.182246 20 H 6.128214 6.102865 5.076996 3.825572 5.568460 21 H 7.995366 7.676654 6.403632 5.300318 7.693889 22 H 8.606216 8.244227 6.962472 5.928130 8.342596 23 H 7.587316 7.425273 6.372015 5.348379 7.173565 24 H 5.598077 5.804782 5.061884 3.911130 4.819917 25 C 6.134010 6.759272 6.309105 5.089585 4.672991 26 C 7.048289 7.631356 7.203084 6.082286 5.710296 27 C 6.901164 7.354287 6.954566 6.014802 5.913787 28 C 5.783243 6.108025 5.717467 4.918344 5.146739 29 C 4.627919 4.974911 4.535226 3.613512 3.970714 30 H 7.827633 8.254559 7.878959 7.009028 6.900225 31 H 3.838656 4.002071 3.559780 2.835695 3.681057 32 Pd 5.022470 5.931738 5.774414 4.653197 3.150822 33 H 6.585440 7.287237 6.840223 5.550308 4.912271 34 H 8.058064 8.691397 8.267410 7.112078 6.587808 35 H 5.999346 6.182199 5.840921 5.267136 5.700541 11 12 13 14 15 11 H 0.000000 12 H 2.505748 0.000000 13 H 4.332153 2.503125 0.000000 14 H 4.998854 4.327015 2.487339 0.000000 15 C 7.161756 7.066159 5.321108 2.874729 0.000000 16 C 8.308057 7.933559 5.901291 3.607593 1.404921 17 C 8.681397 8.257166 6.205359 4.036669 2.435600 18 C 7.994456 7.771247 5.973666 3.848346 2.808656 19 C 6.805566 6.896758 5.415514 3.184067 2.432108 20 H 7.124523 7.085498 5.454077 3.163593 1.094721 21 H 9.064296 8.559065 6.426056 4.292910 2.166176 22 H 9.668636 9.089256 6.918840 4.927873 3.427978 23 H 8.548445 8.291460 6.546365 4.652406 3.903731 24 H 6.466195 6.783833 5.624932 3.657618 3.422827 25 C 6.815262 7.798460 7.093278 5.067204 3.665772 26 C 7.673766 8.610402 7.924148 6.032447 4.557505 27 C 7.508247 8.238958 7.593320 6.002780 4.945257 28 C 6.430275 6.944426 6.322074 4.987920 4.552905 29 C 5.381401 5.907126 5.236807 3.754626 3.649189 30 H 8.384530 9.084566 8.467309 6.979191 5.875125 31 H 4.651373 4.890214 4.235356 3.116709 3.835312 32 Pd 5.552820 6.970905 6.731666 4.961489 4.635235 33 H 7.245728 8.357939 7.654204 5.501704 3.866582 34 H 8.647707 9.679218 8.991435 7.024576 5.286498 35 H 6.596884 6.890537 6.335472 5.367187 5.277941 16 17 18 19 20 16 C 0.000000 17 C 1.403726 0.000000 18 C 2.429584 1.405741 0.000000 19 C 2.805134 2.433071 1.402048 0.000000 20 H 2.165981 3.423883 3.903345 3.428026 0.000000 21 H 1.095215 2.171316 3.424340 3.900319 2.486220 22 H 2.170848 1.094993 2.172899 3.425711 4.326785 23 H 3.423815 2.172895 1.095090 2.165145 4.998427 24 H 3.901537 3.429188 2.173260 1.096571 4.330923 25 C 4.921236 5.886618 5.850335 4.839156 3.107337 26 C 5.695629 6.821214 6.990992 6.097079 3.759033 27 C 6.068948 7.319269 7.607866 6.746057 3.966739 28 C 5.737045 6.972915 7.218334 6.321720 3.578827 29 C 4.957312 6.050695 6.110969 5.111953 2.875171 30 H 6.900337 8.198618 8.583166 7.783184 4.853649 31 H 5.079809 6.088024 6.098850 5.116410 3.203267 32 Pd 5.760009 5.934124 5.044384 3.704370 4.929806 33 H 5.023582 5.797401 5.621671 4.610931 3.575653 34 H 6.307363 7.393236 7.590464 6.761592 4.549276 35 H 6.372189 7.639738 7.959459 7.118845 4.280760 21 22 23 24 25 21 H 0.000000 22 H 2.503582 0.000000 23 H 4.331998 2.505701 0.000000 24 H 4.996663 4.334737 2.499668 0.000000 25 C 5.359635 6.879662 6.824072 5.219732 0.000000 26 C 5.896602 7.738995 8.004288 6.567901 1.401912 27 C 6.134295 8.214729 8.669492 7.283282 2.432914 28 C 5.862571 7.898415 8.282273 6.850321 2.804494 29 C 5.309633 7.046940 7.139303 5.565677 2.431931 30 H 6.835633 9.037912 9.653288 8.352701 3.425551 31 H 5.468302 7.070163 7.087228 5.532430 3.427879 32 Pd 6.707676 6.972870 5.586382 3.209684 3.692225 33 H 5.565721 6.775328 6.505633 4.880822 1.096603 34 H 6.451731 8.255335 8.568081 7.218292 2.165006 35 H 6.394245 8.518503 9.025525 7.671244 3.899666 26 27 28 29 30 26 C 0.000000 27 C 1.405919 0.000000 28 C 2.429497 1.403713 0.000000 29 C 2.809030 2.436004 1.404965 0.000000 30 H 2.173017 1.094954 2.170999 3.428363 0.000000 31 H 3.903565 3.424026 2.165905 1.094574 4.326900 32 Pd 5.034802 5.931422 5.761193 4.636965 6.970710 33 H 2.173198 3.429189 3.900930 3.422461 4.334794 34 H 1.095072 2.173237 3.423880 3.904086 2.506139 35 H 3.424275 2.171229 1.095198 2.165928 2.503750 31 32 33 34 35 31 H 0.000000 32 Pd 4.936974 0.000000 33 H 4.330586 3.188954 0.000000 34 H 4.998632 5.573619 2.499594 0.000000 35 H 2.485775 6.711933 4.996048 4.332167 0.000000 Symmetry turned off by external request. Stoichiometry C18H15PPd Framework group C1[X(C18H15PPd)] Deg. of freedom 99 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2192331 0.2174900 0.2099797 Leave Link 202 at Thu Jan 23 19:31:36 2014, MaxMem= 1336934400 cpu: 0.0 (Enter /prod/G09/g09d1/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 457 basis functions, 802 primitive gaussians, 479 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1720.3687902852 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0246634069 Hartrees. Nuclear repulsion after empirical dispersion term = 1720.3441268784 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 35 GePol: Total number of spheres = 35 GePol: Number of exposed spheres = 35 (100.00%) GePol: Number of points = 2799 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.64D-09 GePol: Maximum weight of points = 0.21314 GePol: Number of points with low weight = 142 GePol: Fraction of low-weight points (<1% of avg) = 5.07% GePol: Cavity surface area = 314.784 Ang**2 GePol: Cavity volume = 294.958 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0117829658 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1720.3323439126 Hartrees. Leave Link 301 at Thu Jan 23 19:31:36 2014, MaxMem= 1336934400 cpu: 0.7 (Enter /prod/G09/g09d1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10966 LenP2D= 32750. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 1.24D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 474 474 474 474 474 MxSgAt= 35 MxSgA2= 35. Leave Link 302 at Thu Jan 23 19:31:38 2014, MaxMem= 1336934400 cpu: 5.6 (Enter /prod/G09/g09d1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 23 19:31:39 2014, MaxMem= 1336934400 cpu: 2.6 (Enter /prod/G09/g09d1/l401.exe) Initial guess from the checkpoint file: "/cescascratch/mbesora/PBEDTolPdPPh3.chk" B after Tr= 0.005653 -0.000313 -0.003788 Rot= 1.000000 0.000124 -0.000076 0.000460 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.60D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1163.71606925443 Leave Link 401 at Thu Jan 23 19:31:52 2014, MaxMem= 1336934400 cpu: 51.4 (Enter /prod/G09/g09d1/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 712691 IEndB= 712691 NGot= 1336934400 MDV= 1336468270 LenX= 1336468270 LenY= 1336238350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 23503203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2785 402. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 6.41D-15 for 1571 1555. E= -1163.21518412601 DIIS: error= 7.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1163.21518412601 IErMin= 1 ErrMin= 7.53D-03 ErrMax= 7.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-02 BMatP= 1.95D-02 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.319 Goal= None Shift= 0.000 GapD= 0.319 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.57D-03 MaxDP=3.62D-01 OVMax= 4.47D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.55D-03 CP: 9.97D-01 E= -1163.22746329618 Delta-E= -0.012279170175 Rises=F Damp=F DIIS: error= 5.59D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1163.22746329618 IErMin= 2 ErrMin= 5.59D-04 ErrMax= 5.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-04 BMatP= 1.95D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.59D-03 Coeff-Com: 0.156D-01 0.984D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.155D-01 0.984D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=4.12D-03 MaxDP=4.28D-01 DE=-1.23D-02 OVMax= 1.81D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.21D-03 CP: 1.01D+00 9.38D-01 E= -1163.22515430808 Delta-E= 0.002308988100 Rises=F Damp=F DIIS: error= 2.15D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1163.22746329618 IErMin= 2 ErrMin= 5.59D-04 ErrMax= 2.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-03 BMatP= 2.44D-04 IDIUse=3 WtCom= 1.78D-01 WtEn= 8.22D-01 Coeff-Com: 0.782D-03 0.772D+00 0.227D+00 Coeff-En: 0.000D+00 0.848D+00 0.152D+00 Coeff: 0.139D-03 0.834D+00 0.165D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.41D-03 MaxDP=2.57D-01 DE= 2.31D-03 OVMax= 1.12D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.84D-04 CP: 1.00D+00 9.62D-01 4.53D-01 E= -1163.22752379814 Delta-E= -0.002369490062 Rises=F Damp=F DIIS: error= 4.37D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1163.22752379814 IErMin= 4 ErrMin= 4.37D-04 ErrMax= 4.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 2.44D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.37D-03 Coeff-Com: 0.373D-04 0.491D+00 0.241D-01 0.485D+00 Coeff-En: 0.000D+00 0.452D+00 0.000D+00 0.548D+00 Coeff: 0.371D-04 0.491D+00 0.240D-01 0.485D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=7.62D-04 MaxDP=7.60D-02 DE=-2.37D-03 OVMax= 3.26D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.37D-04 CP: 1.00D+00 9.69D-01 2.55D-01 7.55D-01 E= -1163.22770391776 Delta-E= -0.000180119621 Rises=F Damp=F DIIS: error= 6.80D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1163.22770391776 IErMin= 5 ErrMin= 6.80D-05 ErrMax= 6.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-06 BMatP= 1.79D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-05 0.237D+00-0.175D-01 0.352D+00 0.429D+00 Coeff: 0.526D-05 0.237D+00-0.175D-01 0.352D+00 0.429D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=1.12D-02 DE=-1.80D-04 OVMax= 6.67D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.19D-05 CP: 1.00D+00 9.73D-01 2.66D-01 7.04D-01 9.03D-01 E= -1163.22770829180 Delta-E= -0.000004374038 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1163.22770829180 IErMin= 6 ErrMin= 2.66D-05 ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 4.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-05 0.124D+00-0.136D-01 0.200D+00 0.272D+00 0.417D+00 Coeff: 0.291D-05 0.124D+00-0.136D-01 0.200D+00 0.272D+00 0.417D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=4.63D-05 MaxDP=3.48D-03 DE=-4.37D-06 OVMax= 1.70D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.87D-05 CP: 1.00D+00 9.73D-01 2.63D-01 7.23D-01 8.81D-01 CP: 8.87D-01 E= -1163.22770854650 Delta-E= -0.000000254695 Rises=F Damp=F DIIS: error= 8.41D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1163.22770854650 IErMin= 7 ErrMin= 8.41D-06 ErrMax= 8.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 2.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.623D-06 0.434D-01-0.652D-02 0.759D-01 0.107D+00 0.276D+00 Coeff-Com: 0.504D+00 Coeff: 0.623D-06 0.434D-01-0.652D-02 0.759D-01 0.107D+00 0.276D+00 Coeff: 0.504D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=1.38D-03 DE=-2.55D-07 OVMax= 7.32D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.94D-06 CP: 1.00D+00 9.73D-01 2.64D-01 7.24D-01 8.92D-01 CP: 8.98D-01 8.89D-01 E= -1163.22770857179 Delta-E= -0.000000025288 Rises=F Damp=F DIIS: error= 4.06D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1163.22770857179 IErMin= 8 ErrMin= 4.06D-06 ErrMax= 4.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-09 BMatP= 2.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-05 0.100D-01-0.241D-02 0.205D-01 0.299D-01 0.130D+00 Coeff-Com: 0.373D+00 0.440D+00 Coeff: -0.142D-05 0.100D-01-0.241D-02 0.205D-01 0.299D-01 0.130D+00 Coeff: 0.373D+00 0.440D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=3.54D-04 DE=-2.53D-08 OVMax= 2.78D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.72D-06 CP: 1.00D+00 9.73D-01 2.64D-01 7.25D-01 8.91D-01 CP: 9.06D-01 8.60D-01 6.59D-01 E= -1163.22770857957 Delta-E= -0.000000007787 Rises=F Damp=F DIIS: error= 6.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1163.22770857957 IErMin= 9 ErrMin= 6.49D-07 ErrMax= 6.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-10 BMatP= 6.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-05 0.229D-02-0.892D-03 0.588D-02 0.928D-02 0.553D-01 Coeff-Com: 0.188D+00 0.263D+00 0.478D+00 Coeff: -0.101D-05 0.229D-02-0.892D-03 0.588D-02 0.928D-02 0.553D-01 Coeff: 0.188D+00 0.263D+00 0.478D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.24D-04 DE=-7.79D-09 OVMax= 5.80D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.09D-07 CP: 1.00D+00 9.73D-01 2.64D-01 7.24D-01 8.94D-01 CP: 9.11D-01 8.54D-01 6.34D-01 7.89D-01 E= -1163.22770857998 Delta-E= -0.000000000407 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1163.22770857998 IErMin=10 ErrMin= 2.19D-07 ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-11 BMatP= 3.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-06 0.612D-03-0.320D-03 0.187D-02 0.325D-02 0.212D-01 Coeff-Com: 0.796D-01 0.115D+00 0.289D+00 0.490D+00 Coeff: -0.514D-06 0.612D-03-0.320D-03 0.187D-02 0.325D-02 0.212D-01 Coeff: 0.796D-01 0.115D+00 0.289D+00 0.490D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.12D-07 MaxDP=6.45D-05 DE=-4.07D-10 OVMax= 2.02D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.09D-07 CP: 1.00D+00 9.73D-01 2.64D-01 7.24D-01 8.94D-01 CP: 9.11D-01 8.62D-01 6.26D-01 7.62D-01 9.30D-01 E= -1163.22770857990 Delta-E= 0.000000000084 Rises=F Damp=F DIIS: error= 6.82D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1163.22770857998 IErMin=11 ErrMin= 6.82D-08 ErrMax= 6.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-12 BMatP= 3.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-06-0.168D-04-0.587D-04 0.197D-03 0.587D-03 0.463D-02 Coeff-Com: 0.216D-01 0.317D-01 0.113D+00 0.313D+00 0.515D+00 Coeff: -0.122D-06-0.168D-04-0.587D-04 0.197D-03 0.587D-03 0.463D-02 Coeff: 0.216D-01 0.317D-01 0.113D+00 0.313D+00 0.515D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=1.45D-05 DE= 8.37D-11 OVMax= 8.16D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 9.17D-08 CP: 1.00D+00 9.73D-01 2.64D-01 7.24D-01 8.94D-01 CP: 9.11D-01 8.64D-01 6.28D-01 7.55D-01 9.24D-01 CP: 7.56D-01 E= -1163.22770857989 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 2.92D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1163.22770857998 IErMin=12 ErrMin= 2.92D-08 ErrMax= 2.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 4.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-07-0.875D-04-0.546D-06-0.953D-04 0.832D-05 0.578D-03 Coeff-Com: 0.497D-02 0.774D-02 0.425D-01 0.158D+00 0.365D+00 0.421D+00 Coeff: -0.193D-07-0.875D-04-0.546D-06-0.953D-04 0.832D-05 0.578D-03 Coeff: 0.497D-02 0.774D-02 0.425D-01 0.158D+00 0.365D+00 0.421D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=9.29D-08 MaxDP=5.57D-06 DE= 6.82D-12 OVMax= 2.86D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 9.73D-01 2.64D-01 7.24D-01 8.94D-01 CP: 9.11D-01 8.63D-01 6.29D-01 7.68D-01 9.00D-01 CP: 7.07D-01 5.37D-01 E= -1163.22770857987 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 5.65D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=10 EnMin= -1163.22770857998 IErMin=13 ErrMin= 5.65D-09 ErrMax= 5.65D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-14 BMatP= 1.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-08-0.442D-04 0.264D-05-0.584D-04-0.288D-04 0.715D-04 Coeff-Com: 0.135D-02 0.237D-02 0.154D-01 0.640D-01 0.156D+00 0.208D+00 Coeff-Com: 0.553D+00 Coeff: -0.380D-08-0.442D-04 0.264D-05-0.584D-04-0.288D-04 0.715D-04 Coeff: 0.135D-02 0.237D-02 0.154D-01 0.640D-01 0.156D+00 0.208D+00 Coeff: 0.553D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=1.30D-06 DE= 1.46D-11 OVMax= 4.90D-08 Cycle 14 Pass 1 IDiag 1: RMSU= 6.73D-09 CP: 1.00D+00 9.73D-01 2.64D-01 7.24D-01 8.94D-01 CP: 9.11D-01 8.63D-01 6.29D-01 7.68D-01 9.04D-01 CP: 7.20D-01 5.32D-01 7.42D-01 E= -1163.22770858012 Delta-E= -0.000000000243 Rises=F Damp=F DIIS: error= 2.39D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1163.22770858012 IErMin=14 ErrMin= 2.39D-09 ErrMax= 2.39D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-15 BMatP= 1.89D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-08-0.174D-04 0.162D-05-0.251D-04-0.189D-04-0.190D-04 Coeff-Com: 0.263D-03 0.598D-03 0.473D-02 0.222D-01 0.562D-01 0.829D-01 Coeff-Com: 0.351D+00 0.482D+00 Coeff: -0.108D-08-0.174D-04 0.162D-05-0.251D-04-0.189D-04-0.190D-04 Coeff: 0.263D-03 0.598D-03 0.473D-02 0.222D-01 0.562D-01 0.829D-01 Coeff: 0.351D+00 0.482D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.75D-09 MaxDP=4.33D-07 DE=-2.43D-10 OVMax= 2.29D-08 Error on total polarization charges = 0.05863 SCF Done: E(RPBE-PBE) = -1163.22770858 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0792 KE= 1.077901343187D+03 PE=-6.136708052841D+03 EE= 2.175246657161D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -7.39 (included in total energy above) Leave Link 502 at Thu Jan 23 19:37:35 2014, MaxMem= 1336934400 cpu: 1339.0 (Enter /prod/G09/g09d1/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10966 LenP2D= 32750. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 193 Leave Link 701 at Thu Jan 23 19:37:47 2014, MaxMem= 1336934400 cpu: 43.8 (Enter /prod/G09/g09d1/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jan 23 19:37:47 2014, MaxMem= 1336934400 cpu: 0.1 (Enter /prod/G09/g09d1/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Thu Jan 23 19:39:40 2014, MaxMem= 1336934400 cpu: 450.6 (Enter /prod/G09/g09d1/l716.exe) Dipole =-3.45494447D-01-1.72328829D-02 3.29451687D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000166597 -0.000009159 -0.000115329 2 6 0.000066254 0.000080625 -0.000015954 3 6 -0.000303040 0.000125866 0.000033560 4 6 0.000061076 -0.000157692 0.000044248 5 6 0.000032741 -0.000028539 -0.000186575 6 6 0.000018775 0.000120459 -0.000249608 7 6 -0.000082976 0.000138487 0.000269460 8 6 -0.000076310 0.000108263 0.000136448 9 6 0.000044862 -0.000224049 0.000021085 10 1 -0.000023184 0.000055049 0.000128185 11 1 -0.000041870 -0.000095201 0.000064396 12 1 0.000024713 -0.000104857 -0.000050763 13 1 0.000051362 -0.000019217 -0.000089296 14 1 0.000000391 0.000085671 -0.000052374 15 6 -0.000132776 -0.000017967 -0.000314636 16 6 0.000021531 -0.000147096 0.000096249 17 6 -0.000179782 -0.000185944 0.000240707 18 6 0.000357286 0.000067451 -0.000069834 19 6 0.000143241 0.000168159 -0.000046303 20 1 0.000210060 0.000005501 0.000140828 21 1 0.000086450 0.000042804 -0.000078248 22 1 -0.000005911 0.000066839 -0.000115281 23 1 -0.000101917 0.000045241 -0.000030962 24 1 -0.000031125 -0.000106897 0.000159365 25 6 0.000140240 0.000037543 -0.000101940 26 6 0.000029965 -0.000212210 -0.000129380 27 6 -0.000237137 0.000028098 -0.000067956 28 6 -0.000157653 -0.000017772 0.000069112 29 6 0.000008301 0.000160145 0.000198885 30 1 0.000106107 0.000029494 0.000049221 31 1 -0.000008019 -0.000111677 -0.000149328 32 46 -0.000187962 -0.000036062 0.000159825 33 1 -0.000107282 0.000061808 0.000018518 34 1 0.000021726 0.000074357 0.000084937 35 1 0.000085266 -0.000027520 -0.000051264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357286 RMS 0.000122469 Leave Link 716 at Thu Jan 23 19:39:41 2014, MaxMem= 1336934400 cpu: 0.2 (Enter /prod/G09/g09d1/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000247703 RMS 0.000065897 Search for a local minimum. Step number 3 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .65897D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.14D-05 DEPred=-2.88D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 9.65D-02 DXNew= 8.4853D-01 2.8964D-01 Trust test= 1.44D+00 RLast= 9.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00157 0.00425 0.00460 0.01319 0.01329 Eigenvalues --- 0.01368 0.01917 0.01945 0.01947 0.01969 Eigenvalues --- 0.01970 0.01976 0.01979 0.01980 0.01985 Eigenvalues --- 0.01990 0.01990 0.01991 0.01993 0.01993 Eigenvalues --- 0.01995 0.02000 0.02000 0.02001 0.02001 Eigenvalues --- 0.02002 0.02009 0.02010 0.02011 0.02349 Eigenvalues --- 0.07587 0.07685 0.10237 0.15885 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16069 0.17913 0.18250 Eigenvalues --- 0.21938 0.21999 0.21999 0.22000 0.22001 Eigenvalues --- 0.22011 0.22135 0.22164 0.22362 0.23314 Eigenvalues --- 0.23457 0.23477 0.23788 0.24963 0.25001 Eigenvalues --- 0.25298 0.34467 0.34477 0.34511 0.34609 Eigenvalues --- 0.34612 0.34618 0.34621 0.34622 0.34628 Eigenvalues --- 0.34634 0.34637 0.34687 0.34764 0.34825 Eigenvalues --- 0.36894 0.40415 0.40434 0.40453 0.40492 Eigenvalues --- 0.40532 0.40562 0.43848 0.43944 0.44099 Eigenvalues --- 0.44105 0.44131 0.44387 0.44475 0.44486 Eigenvalues --- 0.44671 0.44738 0.44821 0.46019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.32486217D-06. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 4.21D-04 SmlDif= 1.00D-05 RMS Error= 0.5315545857D-03 NUsed= 3 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.54746 -0.47462 -0.07284 Iteration 1 RMS(Cart)= 0.04291320 RMS(Int)= 0.00064929 Iteration 2 RMS(Cart)= 0.00108875 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000218 ITry= 1 IFail=0 DXMaxC= 1.71D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50747 0.00007 -0.00062 0.00033 -0.00028 3.50718 R2 3.50922 0.00001 0.00004 0.00000 0.00004 3.50927 R3 3.50871 -0.00013 -0.00041 -0.00100 -0.00141 3.50730 R4 4.10409 -0.00025 0.00272 -0.00194 0.00078 4.10487 R5 2.66708 0.00006 0.00022 0.00030 0.00052 2.66760 R6 2.66353 0.00009 -0.00042 0.00030 -0.00012 2.66341 R7 2.66452 -0.00005 -0.00021 -0.00016 -0.00037 2.66415 R8 2.66654 0.00022 0.00013 0.00084 0.00097 2.66751 R9 2.66616 0.00008 0.00013 0.00037 0.00050 2.66666 R10 2.66428 0.00000 -0.00031 0.00001 -0.00030 2.66398 R11 2.64986 0.00002 -0.00057 0.00016 -0.00041 2.64944 R12 2.07251 -0.00012 0.00075 -0.00067 0.00008 2.07259 R13 2.65615 0.00019 -0.00013 0.00080 0.00067 2.65683 R14 2.06942 -0.00011 0.00068 -0.00063 0.00005 2.06947 R15 2.65297 0.00002 -0.00042 0.00022 -0.00021 2.65276 R16 2.06924 -0.00012 0.00063 -0.00068 -0.00005 2.06919 R17 2.65456 0.00014 -0.00027 0.00057 0.00030 2.65486 R18 2.06958 -0.00011 0.00066 -0.00061 0.00005 2.06963 R19 2.06841 -0.00010 0.00049 -0.00067 -0.00017 2.06824 R20 2.65492 0.00013 -0.00022 0.00054 0.00031 2.65523 R21 2.06872 -0.00024 0.00067 -0.00124 -0.00057 2.06815 R22 2.65266 -0.00002 -0.00036 0.00006 -0.00030 2.65236 R23 2.06966 -0.00011 0.00066 -0.00062 0.00004 2.06969 R24 2.65647 0.00021 -0.00024 0.00087 0.00063 2.65709 R25 2.06924 -0.00013 0.00064 -0.00069 -0.00005 2.06919 R26 2.64949 0.00002 -0.00054 0.00017 -0.00037 2.64911 R27 2.06942 -0.00011 0.00068 -0.00063 0.00005 2.06947 R28 2.07222 -0.00014 0.00067 -0.00079 -0.00012 2.07210 R29 2.64923 0.00009 -0.00051 0.00039 -0.00012 2.64911 R30 2.07228 -0.00012 0.00074 -0.00069 0.00005 2.07233 R31 2.65680 0.00013 -0.00022 0.00060 0.00039 2.65719 R32 2.06939 -0.00011 0.00067 -0.00064 0.00004 2.06942 R33 2.65263 0.00003 -0.00022 0.00026 0.00004 2.65268 R34 2.06916 -0.00012 0.00064 -0.00066 -0.00002 2.06914 R35 2.65500 0.00010 -0.00027 0.00044 0.00017 2.65517 R36 2.06962 -0.00010 0.00065 -0.00057 0.00007 2.06970 R37 2.06845 -0.00018 0.00078 -0.00097 -0.00020 2.06825 A1 1.78533 0.00013 -0.00198 0.00163 -0.00036 1.78497 A2 1.79141 -0.00003 -0.00237 -0.00025 -0.00263 1.78878 A3 2.01898 -0.00003 0.00112 -0.00015 0.00097 2.01995 A4 1.79043 -0.00003 -0.00056 -0.00016 -0.00073 1.78969 A5 2.02249 -0.00003 0.00169 -0.00025 0.00144 2.02392 A6 2.02010 0.00000 0.00129 -0.00062 0.00067 2.02078 A7 2.05494 0.00006 0.00076 0.00035 0.00111 2.05605 A8 2.14913 -0.00001 -0.00064 -0.00014 -0.00078 2.14835 A9 2.07892 -0.00004 -0.00018 -0.00022 -0.00040 2.07852 A10 2.14628 0.00010 -0.00016 0.00061 0.00045 2.14673 A11 2.05796 -0.00004 0.00048 -0.00028 0.00021 2.05817 A12 2.07889 -0.00005 -0.00032 -0.00030 -0.00063 2.07826 A13 2.05770 -0.00008 0.00012 -0.00054 -0.00042 2.05728 A14 2.14573 0.00005 0.00015 0.00036 0.00050 2.14623 A15 2.07961 0.00003 -0.00031 0.00017 -0.00014 2.07946 A16 2.10288 0.00001 0.00025 0.00002 0.00028 2.10316 A17 2.07751 0.00005 0.00026 0.00051 0.00077 2.07828 A18 2.10276 -0.00005 -0.00051 -0.00053 -0.00105 2.10171 A19 2.09586 -0.00001 0.00003 -0.00006 -0.00003 2.09583 A20 2.08987 0.00001 -0.00012 0.00005 -0.00006 2.08981 A21 2.09738 0.00000 0.00009 -0.00001 0.00008 2.09747 A22 2.09003 -0.00003 -0.00027 -0.00017 -0.00044 2.08959 A23 2.09682 0.00001 0.00004 -0.00001 0.00003 2.09685 A24 2.09630 0.00002 0.00023 0.00017 0.00040 2.09670 A25 2.09892 0.00002 0.00033 0.00018 0.00051 2.09943 A26 2.09687 0.00001 0.00009 0.00008 0.00016 2.09703 A27 2.08740 -0.00003 -0.00042 -0.00026 -0.00068 2.08672 A28 2.09893 -0.00002 -0.00003 -0.00017 -0.00020 2.09873 A29 2.09577 0.00001 0.00015 0.00003 0.00018 2.09595 A30 2.08848 0.00001 -0.00011 0.00014 0.00002 2.08850 A31 2.09942 0.00003 -0.00008 0.00007 0.00000 2.09941 A32 2.09638 0.00000 0.00025 0.00006 0.00030 2.09668 A33 2.08737 -0.00003 -0.00016 -0.00013 -0.00029 2.08709 A34 2.09902 0.00005 0.00033 0.00034 0.00067 2.09969 A35 2.08703 -0.00005 -0.00041 -0.00039 -0.00080 2.08623 A36 2.09713 -0.00001 0.00008 0.00005 0.00013 2.09726 A37 2.08944 -0.00005 -0.00022 -0.00031 -0.00053 2.08891 A38 2.09667 0.00002 0.00017 0.00015 0.00032 2.09699 A39 2.09706 0.00002 0.00007 0.00015 0.00022 2.09728 A40 2.09647 -0.00002 0.00000 -0.00012 -0.00012 2.09634 A41 2.09692 0.00002 0.00014 0.00014 0.00028 2.09720 A42 2.08971 0.00000 -0.00015 -0.00001 -0.00015 2.08955 A43 2.10300 0.00004 0.00029 0.00029 0.00058 2.10358 A44 2.07921 0.00012 0.00028 0.00122 0.00150 2.08071 A45 2.10094 -0.00016 -0.00057 -0.00150 -0.00207 2.09887 A46 2.10329 0.00003 0.00021 0.00021 0.00042 2.10372 A47 2.07886 0.00000 0.00022 0.00013 0.00035 2.07921 A48 2.10100 -0.00004 -0.00044 -0.00033 -0.00077 2.10023 A49 2.09619 0.00000 0.00000 -0.00006 -0.00006 2.09613 A50 2.08971 -0.00001 -0.00022 -0.00008 -0.00030 2.08941 A51 2.09724 0.00001 0.00023 0.00013 0.00036 2.09760 A52 2.08912 -0.00003 -0.00027 -0.00018 -0.00045 2.08867 A53 2.09704 0.00002 0.00008 0.00017 0.00025 2.09729 A54 2.09699 0.00000 0.00019 0.00001 0.00020 2.09719 A55 2.09956 0.00002 0.00039 0.00013 0.00052 2.10008 A56 2.09703 0.00000 0.00003 0.00001 0.00004 2.09707 A57 2.08659 -0.00001 -0.00042 -0.00014 -0.00056 2.08603 A58 2.09915 0.00002 -0.00015 0.00009 -0.00006 2.09909 A59 2.09665 -0.00002 -0.00012 -0.00015 -0.00027 2.09638 A60 2.08738 -0.00001 0.00027 0.00006 0.00032 2.08771 D1 -1.49898 -0.00003 0.00740 -0.00603 0.00138 -1.49761 D2 1.62145 -0.00003 0.00403 -0.00640 -0.00237 1.61908 D3 2.93234 -0.00002 0.00930 -0.00627 0.00303 2.93536 D4 -0.23041 -0.00002 0.00593 -0.00664 -0.00072 -0.23113 D5 0.71587 0.00001 0.00875 -0.00519 0.00356 0.71943 D6 -2.44688 0.00001 0.00539 -0.00557 -0.00018 -2.44706 D7 -0.21927 0.00014 0.02452 0.03870 0.06322 -0.15605 D8 2.93359 0.00010 0.02418 0.03527 0.05945 2.99303 D9 1.63335 0.00013 0.02123 0.03887 0.06010 1.69346 D10 -1.49698 0.00010 0.02089 0.03544 0.05633 -1.44064 D11 -2.43186 0.00009 0.02353 0.03780 0.06133 -2.37053 D12 0.72099 0.00006 0.02320 0.03436 0.05756 0.77856 D13 -1.55402 0.00010 0.01303 0.01269 0.02572 -1.52830 D14 1.56909 0.00010 0.01005 0.01214 0.02219 1.59128 D15 2.88122 -0.00003 0.01602 0.01107 0.02709 2.90832 D16 -0.27885 -0.00003 0.01304 0.01052 0.02356 -0.25529 D17 0.66173 0.00004 0.01346 0.01191 0.02538 0.68711 D18 -2.49834 0.00004 0.01048 0.01136 0.02184 -2.47650 D19 3.10483 -0.00003 -0.00286 -0.00247 -0.00534 3.09950 D20 -0.04517 -0.00001 -0.00353 -0.00115 -0.00469 -0.04986 D21 -0.01648 -0.00003 0.00038 -0.00212 -0.00174 -0.01822 D22 3.11670 -0.00001 -0.00030 -0.00080 -0.00109 3.11561 D23 -3.11467 0.00001 0.00322 0.00145 0.00467 -3.11000 D24 0.02563 0.00002 -0.00018 0.00155 0.00136 0.02699 D25 0.00549 0.00002 -0.00018 0.00108 0.00090 0.00639 D26 -3.13740 0.00002 -0.00359 0.00117 -0.00241 -3.13981 D27 -3.12768 -0.00004 -0.00218 -0.00393 -0.00611 -3.13379 D28 0.01828 -0.00005 -0.00374 -0.00500 -0.00873 0.00954 D29 0.00252 -0.00001 -0.00183 -0.00046 -0.00229 0.00023 D30 -3.13471 -0.00002 -0.00339 -0.00152 -0.00491 -3.13963 D31 3.11580 0.00003 0.00089 0.00259 0.00348 3.11929 D32 -0.03451 0.00004 0.00139 0.00399 0.00538 -0.02912 D33 -0.01497 -0.00001 0.00057 -0.00071 -0.00015 -0.01512 D34 3.11790 0.00001 0.00107 0.00069 0.00176 3.11966 D35 3.10662 -0.00001 -0.00227 -0.00134 -0.00360 3.10302 D36 -0.04348 -0.00001 -0.00294 -0.00095 -0.00388 -0.04736 D37 -0.01721 -0.00001 0.00059 -0.00081 -0.00021 -0.01742 D38 3.11587 -0.00001 -0.00008 -0.00042 -0.00050 3.11538 D39 -3.11659 0.00000 0.00199 -0.00005 0.00194 -3.11465 D40 0.02450 0.00000 -0.00107 -0.00003 -0.00109 0.02341 D41 0.00630 -0.00001 -0.00103 -0.00062 -0.00164 0.00466 D42 -3.13579 0.00000 -0.00408 -0.00059 -0.00467 -3.14046 D43 0.01575 0.00002 -0.00052 0.00166 0.00114 0.01689 D44 -3.13858 0.00001 -0.00039 0.00089 0.00049 -3.13809 D45 -3.11721 0.00002 0.00016 0.00126 0.00141 -3.11579 D46 0.01164 0.00001 0.00029 0.00048 0.00077 0.01241 D47 -0.00322 -0.00002 0.00087 -0.00107 -0.00020 -0.00342 D48 3.12994 -0.00002 0.00086 -0.00150 -0.00064 3.12930 D49 -3.13201 -0.00001 0.00074 -0.00030 0.00044 -3.13157 D50 0.00115 -0.00001 0.00073 -0.00072 0.00000 0.00116 D51 -0.00765 0.00000 -0.00130 -0.00035 -0.00166 -0.00931 D52 3.13590 -0.00001 0.00160 -0.00068 0.00092 3.13682 D53 -3.14082 0.00000 -0.00129 0.00007 -0.00122 3.14115 D54 0.00273 -0.00001 0.00162 -0.00026 0.00136 0.00409 D55 0.00607 0.00001 0.00139 0.00120 0.00259 0.00866 D56 -3.13503 0.00001 0.00443 0.00117 0.00560 -3.12942 D57 -3.13747 0.00002 -0.00150 0.00153 0.00003 -3.13744 D58 0.00462 0.00002 0.00154 0.00150 0.00304 0.00766 D59 0.00761 0.00002 0.00102 0.00152 0.00254 0.01015 D60 -3.13485 0.00002 0.00007 0.00103 0.00110 -3.13375 D61 -3.13832 0.00003 0.00257 0.00258 0.00515 -3.13317 D62 0.00240 0.00002 0.00162 0.00209 0.00371 0.00612 D63 -0.00537 -0.00002 0.00107 -0.00140 -0.00033 -0.00570 D64 -3.14125 0.00000 -0.00103 -0.00027 -0.00130 3.14064 D65 3.13710 -0.00001 0.00202 -0.00091 0.00111 3.13821 D66 0.00122 0.00000 -0.00008 0.00022 0.00015 0.00136 D67 -0.00705 0.00000 -0.00233 0.00022 -0.00210 -0.00915 D68 -3.13447 -0.00001 -0.00122 -0.00066 -0.00188 -3.13636 D69 3.12883 -0.00001 -0.00023 -0.00091 -0.00113 3.12769 D70 0.00140 -0.00003 0.00088 -0.00179 -0.00092 0.00049 D71 0.01732 0.00001 0.00151 0.00083 0.00235 0.01967 D72 -3.11544 -0.00001 0.00100 -0.00060 0.00041 -3.11504 D73 -3.13838 0.00002 0.00041 0.00172 0.00213 -3.13625 D74 0.01204 0.00000 -0.00010 0.00029 0.00019 0.01223 D75 0.01439 0.00003 -0.00108 0.00212 0.00105 0.01544 D76 -3.13707 0.00002 -0.00013 0.00131 0.00117 -3.13589 D77 -3.11868 0.00001 -0.00040 0.00078 0.00038 -3.11830 D78 0.01304 0.00000 0.00054 -0.00003 0.00051 0.01356 D79 -0.00114 -0.00002 0.00157 -0.00107 0.00051 -0.00064 D80 3.13125 -0.00001 0.00129 -0.00078 0.00051 3.13176 D81 -3.13283 0.00000 0.00063 -0.00025 0.00038 -3.13244 D82 -0.00044 0.00000 0.00034 0.00004 0.00038 -0.00005 D83 -0.00982 0.00000 -0.00138 0.00004 -0.00135 -0.01117 D84 3.13526 -0.00002 0.00099 -0.00091 0.00008 3.13534 D85 3.14097 0.00000 -0.00110 -0.00025 -0.00135 3.13962 D86 0.00287 -0.00002 0.00127 -0.00119 0.00008 0.00295 D87 0.00761 0.00000 0.00069 -0.00005 0.00064 0.00825 D88 -3.13269 -0.00001 0.00407 -0.00015 0.00393 -3.12876 D89 -3.13745 0.00002 -0.00167 0.00089 -0.00078 -3.13823 D90 0.00543 0.00001 0.00172 0.00079 0.00251 0.00794 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.171492 0.001800 NO RMS Displacement 0.042991 0.001200 NO Predicted change in Energy=-2.611330D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 23 19:39:42 2014, MaxMem= 1336934400 cpu: 4.0 (Enter /prod/G09/g09d1/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.267297 0.024988 -0.347258 2 6 0 -0.436086 -0.335711 -0.989774 3 6 0 1.472520 -1.264854 0.972865 4 6 0 1.004040 1.574172 0.640368 5 6 0 1.095829 2.810220 -0.034218 6 6 0 0.861312 4.012398 0.648017 7 6 0 0.551683 3.995646 2.019329 8 6 0 0.474467 2.770667 2.700549 9 6 0 0.694036 1.563905 2.015541 10 1 0 1.361487 2.818270 -1.098298 11 1 0 0.932704 4.964356 0.111402 12 1 0 0.379682 4.934648 2.555660 13 1 0 0.238190 2.749762 3.769758 14 1 0 0.620009 0.614081 2.554252 15 6 0 0.417167 -2.091424 1.409401 16 6 0 0.634065 -3.043373 2.419855 17 6 0 1.900081 -3.171590 3.012111 18 6 0 2.955488 -2.346572 2.584908 19 6 0 2.746037 -1.408350 1.564587 20 1 0 -0.576737 -1.996118 0.961264 21 1 0 -0.192769 -3.684135 2.744368 22 1 0 2.066051 -3.913680 3.799960 23 1 0 3.947669 -2.443372 3.038214 24 1 0 3.573578 -0.781069 1.212417 25 6 0 -0.565772 -1.315200 -1.997987 26 6 0 -1.830319 -1.668879 -2.488918 27 6 0 -2.982520 -1.034577 -1.991650 28 6 0 -2.859627 -0.047046 -1.001622 29 6 0 -1.594413 0.299000 -0.497967 30 1 0 -3.969993 -1.303431 -2.380901 31 1 0 -1.513106 1.062022 0.282450 32 46 0 2.840231 0.113770 -1.842739 33 1 0 0.337011 -1.791789 -2.398539 34 1 0 -1.915759 -2.434316 -3.267399 35 1 0 -3.751335 0.456231 -0.612888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.855921 0.000000 3 C 1.857023 2.891027 0.000000 4 C 1.855985 2.894647 2.896567 0.000000 5 C 2.808009 3.627222 4.214540 1.411137 0.000000 6 C 4.129750 4.824071 5.322452 2.442412 1.402025 7 C 4.677496 5.365729 5.442049 2.823065 2.432774 8 C 4.178093 4.908888 4.501826 2.440572 2.804748 9 C 2.877449 3.730635 3.113694 1.409719 2.432335 10 H 2.894021 3.631893 4.579732 2.167604 1.096770 11 H 4.971888 5.583627 6.311622 3.431943 2.165205 12 H 5.772309 6.404082 6.491022 3.918030 3.425424 13 H 5.043141 5.712087 5.046120 3.429521 3.899927 14 H 3.030639 3.818058 2.599607 2.175364 3.427771 15 C 2.878849 3.092994 1.409806 3.791098 5.154681 16 C 4.180040 4.483551 2.441294 4.962376 6.363981 17 C 4.680159 5.432768 2.824354 5.380550 6.760843 18 C 4.131815 5.322095 2.442947 4.791829 6.075415 19 C 2.810033 4.219150 1.411584 3.575497 4.803718 20 H 3.032748 2.565791 2.175854 3.917755 5.185494 21 H 5.044556 5.021450 3.429917 5.788693 7.180368 22 H 5.774992 6.481058 3.919314 6.420857 7.800839 23 H 4.973794 6.315397 3.432336 5.527683 6.721091 24 H 2.898491 4.596238 2.169303 3.532270 4.537698 25 C 2.807339 1.411634 3.603212 4.215887 4.861728 26 C 4.129300 2.443083 4.801659 5.323853 5.886444 27 C 4.678424 2.824269 5.356189 5.442955 5.936914 28 C 4.179100 2.440700 4.914179 4.500267 4.974482 29 C 2.878746 1.409416 3.743671 3.110278 3.709271 30 H 5.773180 3.919211 6.392980 6.492278 6.934811 31 H 3.033580 2.175359 3.847725 2.593535 3.156425 32 Pd 2.172203 3.415236 3.420360 3.416166 3.685720 33 H 2.893763 2.168516 3.596305 4.583621 5.229178 34 H 4.970638 3.432367 5.552289 6.313782 6.857717 35 H 5.044124 3.429299 5.724108 5.043217 5.419513 6 7 8 9 10 6 C 0.000000 7 C 1.405933 0.000000 8 C 2.429904 1.403780 0.000000 9 C 2.809487 2.435907 1.404892 0.000000 10 H 2.173875 3.429518 3.901322 3.422706 0.000000 11 H 1.095114 2.173421 3.424315 3.904583 2.500582 12 H 2.172927 1.094970 2.170896 3.428185 4.335251 13 H 3.424587 2.171291 1.095203 2.165947 4.996444 14 H 3.903911 3.424295 2.166437 1.094466 4.330053 15 C 6.167140 6.119030 5.030931 3.715574 5.593334 16 C 7.278389 7.050886 5.822999 4.625373 6.874984 17 C 7.633981 7.360236 6.118813 4.987245 7.284502 18 C 6.969478 6.806019 5.688144 4.553041 6.540829 19 C 5.811781 5.850228 4.890258 3.639831 5.183846 20 H 6.186144 6.188221 5.181929 3.924300 5.583623 21 H 8.046266 7.749770 6.489345 5.372108 7.711230 22 H 8.614456 8.247508 6.958616 5.922036 8.355148 23 H 7.544243 7.350633 6.274022 5.262154 7.175232 24 H 5.536449 5.709639 4.943062 3.799431 4.815392 25 C 6.117288 6.752231 6.312896 5.097526 4.648585 26 C 7.025821 7.621356 7.207786 6.092078 5.679433 27 C 6.871307 7.340415 6.960415 6.027168 5.874769 28 C 5.748547 6.091514 5.723789 4.932237 5.102664 29 C 4.597085 4.960615 4.540915 3.626942 3.929944 30 H 7.795761 8.239405 7.884962 7.021644 6.859896 31 H 3.804763 3.985756 3.566106 2.850783 3.640626 32 Pd 5.031827 5.934811 5.770391 4.647082 3.170993 33 H 6.576092 7.284096 6.843654 5.556281 4.898247 34 H 8.037582 8.682291 8.271725 7.120832 6.560107 35 H 5.959255 6.162142 5.847468 5.281752 5.652946 11 12 13 14 15 11 H 0.000000 12 H 2.506215 0.000000 13 H 4.332475 2.503553 0.000000 14 H 4.999018 4.327246 2.486840 0.000000 15 C 7.192677 7.119059 5.388914 2.944755 0.000000 16 C 8.339176 7.983230 5.961490 3.659949 1.405087 17 C 8.691579 8.260210 6.196639 4.022378 2.436077 18 C 7.978694 7.723458 5.895778 3.771057 2.808913 19 C 6.783163 6.842185 5.333102 3.096718 2.431935 20 H 7.172787 7.175817 5.574507 3.283741 1.094420 21 H 9.110192 8.639834 6.529333 4.378517 2.165846 22 H 9.680364 9.093131 6.909663 4.913598 3.428441 23 H 8.516494 8.209663 6.423709 4.544839 3.904016 24 H 6.418439 6.683913 5.489223 3.531365 3.423268 25 C 6.791743 7.790391 7.101912 5.084396 3.630288 26 C 7.641712 8.598747 7.935625 6.053890 4.519583 27 C 7.465856 8.222778 7.608418 6.030052 4.923611 28 C 6.382378 6.925652 6.339139 5.018884 4.553009 29 C 5.340711 5.891597 5.251490 3.784044 3.660415 30 H 8.338655 9.066583 8.483383 7.007190 5.851025 31 H 4.608628 4.873126 4.251684 3.148320 3.865254 32 Pd 5.566462 6.974316 6.724521 4.951083 4.616333 33 H 7.231884 8.354093 7.660505 5.513478 3.820552 34 H 8.618026 9.668438 9.001985 7.043754 5.237612 35 H 6.541254 6.867403 6.354855 5.400402 5.287400 16 17 18 19 20 16 C 0.000000 17 C 1.403568 0.000000 18 C 2.429357 1.406073 0.000000 19 C 2.804497 2.433101 1.401851 0.000000 20 H 2.165703 3.423789 3.903287 3.427871 0.000000 21 H 1.095235 2.171269 3.424328 3.899700 2.485215 22 H 2.170878 1.094966 2.173309 3.425777 4.326612 23 H 3.423790 2.173384 1.095116 2.164894 4.998400 24 H 3.900853 3.428422 2.171766 1.096508 4.331806 25 C 4.893212 5.884530 5.870769 4.865048 3.036600 26 C 5.662020 6.814348 7.007634 6.118972 3.685418 27 C 6.047836 7.310557 7.610924 6.752992 3.928366 28 C 5.735012 6.966179 7.208785 6.313640 3.586557 29 C 4.965004 6.047904 6.099572 5.099871 2.903892 30 H 6.875464 8.187329 8.585435 7.789926 4.812906 31 H 5.102265 6.084765 6.073563 5.087918 3.269526 32 Pd 5.744947 5.936922 5.066619 3.733041 4.897932 33 H 4.987146 5.798463 5.656762 4.653687 3.487831 34 H 6.262380 7.384880 7.614870 6.792130 4.457195 35 H 6.377812 7.631527 7.941227 7.101683 4.309297 21 22 23 24 25 21 H 0.000000 22 H 2.503844 0.000000 23 H 4.332328 2.506501 0.000000 24 H 4.996002 4.333736 2.497344 0.000000 25 C 5.314218 6.877121 6.856183 5.265569 0.000000 26 C 5.842098 7.731159 8.033316 6.609856 1.401849 27 C 6.101863 8.204880 8.678235 7.301557 2.432994 28 C 5.862848 7.891030 8.270546 6.843017 2.804055 29 C 5.323787 7.043994 7.123192 5.549784 2.431832 30 H 6.797319 9.024981 9.662073 8.371993 3.425709 31 H 5.507299 7.066884 7.049971 5.489643 3.427685 32 Pd 6.683167 6.975655 5.620418 3.266881 3.696879 33 H 5.505555 6.775943 6.558941 4.953375 1.096630 34 H 6.377467 8.245659 8.610495 7.275630 2.164784 35 H 6.409149 8.509485 9.000717 7.649641 3.899266 26 27 28 29 30 26 C 0.000000 27 C 1.406123 0.000000 28 C 2.429375 1.403736 0.000000 29 C 2.809286 2.436464 1.405056 0.000000 30 H 2.173344 1.094943 2.171134 3.428791 0.000000 31 H 3.903707 3.424389 2.166101 1.094470 4.327251 32 Pd 5.040776 5.936776 5.763828 4.637757 6.976907 33 H 2.172693 3.429026 3.900512 3.422568 4.334639 34 H 1.095092 2.173657 3.423987 3.904361 2.506922 35 H 3.424307 2.171306 1.095238 2.165696 2.504014 31 32 33 34 35 31 H 0.000000 32 Pd 4.936310 0.000000 33 H 4.330690 3.194711 0.000000 34 H 4.998794 5.580487 2.498546 0.000000 35 H 2.485616 6.714056 4.995669 4.332554 0.000000 Symmetry turned off by external request. Stoichiometry C18H15PPd Framework group C1[X(C18H15PPd)] Deg. of freedom 99 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2194362 0.2176161 0.2097477 Leave Link 202 at Thu Jan 23 19:39:43 2014, MaxMem= 1336934400 cpu: 0.0 (Enter /prod/G09/g09d1/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 457 basis functions, 802 primitive gaussians, 479 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1720.6366810233 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0247080535 Hartrees. Nuclear repulsion after empirical dispersion term = 1720.6119729698 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 35 GePol: Total number of spheres = 35 GePol: Number of exposed spheres = 35 (100.00%) GePol: Number of points = 2784 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.37D-09 GePol: Maximum weight of points = 0.21314 GePol: Number of points with low weight = 143 GePol: Fraction of low-weight points (<1% of avg) = 5.14% GePol: Cavity surface area = 315.289 Ang**2 GePol: Cavity volume = 295.028 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0117961622 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1720.6001768076 Hartrees. Leave Link 301 at Thu Jan 23 19:39:43 2014, MaxMem= 1336934400 cpu: 0.6 (Enter /prod/G09/g09d1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10975 LenP2D= 32774. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 1.22D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 474 474 474 474 474 MxSgAt= 35 MxSgA2= 35. Leave Link 302 at Thu Jan 23 19:39:45 2014, MaxMem= 1336934400 cpu: 4.8 (Enter /prod/G09/g09d1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 23 19:39:45 2014, MaxMem= 1336934400 cpu: 0.8 (Enter /prod/G09/g09d1/l401.exe) Initial guess from the checkpoint file: "/cescascratch/mbesora/PBEDTolPdPPh3.chk" B after Tr= 0.002543 -0.003162 -0.002509 Rot= 0.999999 0.000452 -0.000272 0.000955 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.60D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1163.71754737773 Leave Link 401 at Thu Jan 23 19:39:58 2014, MaxMem= 1336934400 cpu: 50.6 (Enter /prod/G09/g09d1/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 712691 IEndB= 712691 NGot= 1336934400 MDV= 1336468270 LenX= 1336468270 LenY= 1336238350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 23251968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2760. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2777 1536. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2760. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 902 851. E= -1163.19200472762 DIIS: error= 1.75D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1163.19200472762 IErMin= 1 ErrMin= 1.75D-02 ErrMax= 1.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-02 BMatP= 5.36D-02 IDIUse=3 WtCom= 8.25D-01 WtEn= 1.75D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.14D-01 MaxDP=1.16D+01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.03D-01 CP: 1.34D+00 E= -1155.19682655609 Delta-E= 7.995178171528 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.07D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1163.19200472762 IErMin= 1 ErrMin= 1.75D-02 ErrMax= 1.07D-01 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.44D+00 BMatP= 5.36D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.993D+00 0.702D-02 Coeff: 0.993D+00 0.702D-02 Gap= -0.003 Goal= None Shift= 0.000 RMSDP=1.23D-02 MaxDP=6.83D-01 DE= 8.00D+00 OVMax= 9.86D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.20D-02 CP: 1.01D+00 1.72D-02 E= -1163.22006417311 Delta-E= -8.023237617015 Rises=F Damp=F DIIS: error= 3.85D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1163.22006417311 IErMin= 3 ErrMin= 3.85D-03 ErrMax= 3.85D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.30D-03 BMatP= 5.36D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.892D-01 0.203D-01 0.890D+00 Coeff: 0.892D-01 0.203D-01 0.890D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.07D-02 MaxDP=1.16D+00 DE=-8.02D+00 OVMax= 5.28D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 6.43D-03 CP: 1.07D+00 4.71D-02 7.92D-01 E= -1163.21759667640 Delta-E= 0.002467496709 Rises=F Damp=F DIIS: error= 4.14D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1163.22006417311 IErMin= 3 ErrMin= 3.85D-03 ErrMax= 4.14D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.13D-02 BMatP= 8.30D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-02 0.477D-02 0.569D+00 0.420D+00 Coeff: 0.651D-02 0.477D-02 0.569D+00 0.420D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.29D-02 MaxDP=1.24D+00 DE= 2.47D-03 OVMax= 2.73D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 3.52D-03 CP: 9.84D-01 3.08D-02 8.25D-01 3.42D-01 E= -1163.22613197478 Delta-E= -0.008535298382 Rises=F Damp=F DIIS: error= 1.52D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1163.22613197478 IErMin= 5 ErrMin= 1.52D-03 ErrMax= 1.52D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-03 BMatP= 8.30D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-03 0.620D-03 0.326D+00 0.300D+00 0.373D+00 Coeff: 0.699D-03 0.620D-03 0.326D+00 0.300D+00 0.373D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.75D-03 MaxDP=3.96D-01 DE=-8.54D-03 OVMax= 1.25D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-03 CP: 1.01D+00 3.72D-02 8.27D-01 5.34D-01 5.71D-01 E= -1163.22759077238 Delta-E= -0.001458797601 Rises=F Damp=F DIIS: error= 4.54D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1163.22759077238 IErMin= 6 ErrMin= 4.54D-04 ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-04 BMatP= 1.29D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.576D-04-0.213D-03 0.187D+00 0.168D+00 0.253D+00 0.392D+00 Coeff: 0.576D-04-0.213D-03 0.187D+00 0.168D+00 0.253D+00 0.392D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.79D-04 MaxDP=5.02D-02 DE=-1.46D-03 OVMax= 3.02D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.15D-04 CP: 1.01D+00 3.39D-02 8.45D-01 5.11D-01 5.13D-01 CP: 6.89D-01 E= -1163.22770912578 Delta-E= -0.000118353398 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1163.22770912578 IErMin= 7 ErrMin= 1.46D-04 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-05 BMatP= 1.06D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-05-0.140D-03 0.931D-01 0.657D-01 0.993D-01 0.219D+00 Coeff-Com: 0.523D+00 Coeff: 0.110D-05-0.140D-03 0.931D-01 0.657D-01 0.993D-01 0.219D+00 Coeff: 0.523D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.85D-04 MaxDP=1.02D-02 DE=-1.18D-04 OVMax= 9.88D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.92D-05 CP: 1.01D+00 3.33D-02 8.48D-01 4.93D-01 5.13D-01 CP: 6.54D-01 7.67D-01 E= -1163.22772243217 Delta-E= -0.000013306385 Rises=F Damp=F DIIS: error= 5.64D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1163.22772243217 IErMin= 8 ErrMin= 5.64D-05 ErrMax= 5.64D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.15D-06 BMatP= 1.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.662D-05-0.625D-04 0.462D-01 0.241D-01 0.348D-01 0.103D+00 Coeff-Com: 0.357D+00 0.434D+00 Coeff: 0.662D-05-0.625D-04 0.462D-01 0.241D-01 0.348D-01 0.103D+00 Coeff: 0.357D+00 0.434D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=7.75D-05 MaxDP=7.49D-03 DE=-1.33D-05 OVMax= 3.34D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.50D-05 CP: 1.01D+00 3.33D-02 8.49D-01 4.90D-01 5.07D-01 CP: 6.37D-01 7.39D-01 6.55D-01 E= -1163.22772438003 Delta-E= -0.000001947859 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1163.22772438003 IErMin= 9 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-07 BMatP= 2.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-05-0.162D-04 0.183D-01 0.720D-02 0.993D-02 0.362D-01 Coeff-Com: 0.137D+00 0.259D+00 0.533D+00 Coeff: -0.197D-05-0.162D-04 0.183D-01 0.720D-02 0.993D-02 0.362D-01 Coeff: 0.137D+00 0.259D+00 0.533D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.82D-05 MaxDP=3.68D-03 DE=-1.95D-06 OVMax= 1.38D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.70D-05 CP: 1.01D+00 3.33D-02 8.49D-01 4.90D-01 5.04D-01 CP: 6.52D-01 7.50D-01 7.56D-01 7.01D-01 E= -1163.22772452820 Delta-E= -0.000000148177 Rises=F Damp=F DIIS: error= 5.02D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1163.22772452820 IErMin=10 ErrMin= 5.02D-06 ErrMax= 5.02D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.27D-08 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.836D-07-0.353D-05 0.442D-02 0.483D-03 0.654D-03 0.658D-02 Coeff-Com: 0.311D-01 0.880D-01 0.329D+00 0.540D+00 Coeff: 0.836D-07-0.353D-05 0.442D-02 0.483D-03 0.654D-03 0.658D-02 Coeff: 0.311D-01 0.880D-01 0.329D+00 0.540D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=1.74D-03 DE=-1.48D-07 OVMax= 3.49D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.30D-06 CP: 1.01D+00 3.33D-02 8.49D-01 4.89D-01 5.05D-01 CP: 6.47D-01 7.57D-01 7.43D-01 7.82D-01 8.08D-01 E= -1163.22772455097 Delta-E= -0.000000022771 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1163.22772455097 IErMin=11 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-09 BMatP= 2.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-06-0.658D-06 0.111D-02-0.344D-03-0.473D-03 0.888D-03 Coeff-Com: 0.648D-02 0.292D-01 0.150D+00 0.320D+00 0.492D+00 Coeff: 0.123D-06-0.658D-06 0.111D-02-0.344D-03-0.473D-03 0.888D-03 Coeff: 0.648D-02 0.292D-01 0.150D+00 0.320D+00 0.492D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=1.01D-04 DE=-2.28D-08 OVMax= 1.19D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.58D-07 CP: 1.01D+00 3.33D-02 8.49D-01 4.89D-01 5.05D-01 CP: 6.47D-01 7.57D-01 7.45D-01 7.77D-01 8.10D-01 CP: 7.49D-01 E= -1163.22772455234 Delta-E= -0.000000001369 Rises=F Damp=F DIIS: error= 5.17D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1163.22772455234 IErMin=12 ErrMin= 5.17D-07 ErrMax= 5.17D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-07-0.109D-06 0.318D-03-0.220D-03-0.307D-03 0.107D-03 Coeff-Com: 0.116D-02 0.943D-02 0.598D-01 0.143D+00 0.311D+00 0.475D+00 Coeff: -0.984D-07-0.109D-06 0.318D-03-0.220D-03-0.307D-03 0.107D-03 Coeff: 0.116D-02 0.943D-02 0.598D-01 0.143D+00 0.311D+00 0.475D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=9.27D-05 DE=-1.37D-09 OVMax= 4.16D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.03D-07 CP: 1.01D+00 3.33D-02 8.49D-01 4.89D-01 5.05D-01 CP: 6.48D-01 7.57D-01 7.45D-01 7.79D-01 8.09D-01 CP: 6.61D-01 6.98D-01 E= -1163.22772455249 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1163.22772455249 IErMin=13 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-11 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-07-0.361D-07 0.115D-03-0.125D-03-0.177D-03-0.579D-05 Coeff-Com: 0.197D-03 0.384D-02 0.273D-01 0.679D-01 0.161D+00 0.292D+00 Coeff-Com: 0.447D+00 Coeff: -0.404D-07-0.361D-07 0.115D-03-0.125D-03-0.177D-03-0.579D-05 Coeff: 0.197D-03 0.384D-02 0.273D-01 0.679D-01 0.161D+00 0.292D+00 Coeff: 0.447D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=1.60D-05 DE=-1.49D-10 OVMax= 1.25D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.01D+00 3.33D-02 8.49D-01 4.89D-01 5.05D-01 CP: 6.48D-01 7.56D-01 7.45D-01 7.79D-01 8.10D-01 CP: 6.80D-01 7.40D-01 6.66D-01 E= -1163.22772455246 Delta-E= 0.000000000029 Rises=F Damp=F DIIS: error= 5.30D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1163.22772455249 IErMin=14 ErrMin= 5.30D-08 ErrMax= 5.30D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-12 BMatP= 1.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-07-0.255D-07 0.346D-04-0.467D-04-0.665D-04 0.499D-06 Coeff-Com: -0.426D-05 0.113D-02 0.904D-02 0.226D-01 0.580D-01 0.118D+00 Coeff-Com: 0.290D+00 0.501D+00 Coeff: -0.212D-07-0.255D-07 0.346D-04-0.467D-04-0.665D-04 0.499D-06 Coeff: -0.426D-05 0.113D-02 0.904D-02 0.226D-01 0.580D-01 0.118D+00 Coeff: 0.290D+00 0.501D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=8.17D-08 MaxDP=7.35D-06 DE= 2.91D-11 OVMax= 4.57D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 3.56D-08 CP: 1.01D+00 3.33D-02 8.49D-01 4.89D-01 5.05D-01 CP: 6.48D-01 7.56D-01 7.45D-01 7.79D-01 8.10D-01 CP: 6.89D-01 7.16D-01 6.66D-01 8.42D-01 E= -1163.22772455256 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 8.84D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1163.22772455256 IErMin=15 ErrMin= 8.84D-09 ErrMax= 8.84D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-13 BMatP= 1.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-08-0.666D-08 0.780D-05-0.132D-04-0.191D-04 0.175D-05 Coeff-Com: -0.206D-04 0.219D-03 0.217D-02 0.544D-02 0.147D-01 0.335D-01 Coeff-Com: 0.107D+00 0.258D+00 0.579D+00 Coeff: -0.590D-08-0.666D-08 0.780D-05-0.132D-04-0.191D-04 0.175D-05 Coeff: -0.206D-04 0.219D-03 0.217D-02 0.544D-02 0.147D-01 0.335D-01 Coeff: 0.107D+00 0.258D+00 0.579D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=1.35D-06 DE=-9.73D-11 OVMax= 1.12D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 9.49D-09 CP: 1.01D+00 3.33D-02 8.49D-01 4.89D-01 5.05D-01 CP: 6.48D-01 7.56D-01 7.45D-01 7.79D-01 8.10D-01 CP: 6.88D-01 7.22D-01 6.79D-01 7.94D-01 8.71D-01 E= -1163.22772455248 Delta-E= 0.000000000077 Rises=F Damp=F DIIS: error= 4.70D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1163.22772455256 IErMin=16 ErrMin= 4.70D-09 ErrMax= 4.70D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-14 BMatP= 1.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-08-0.126D-08 0.252D-05-0.484D-05-0.719D-05 0.128D-05 Coeff-Com: -0.125D-04 0.522D-04 0.704D-03 0.178D-02 0.499D-02 0.126D-01 Coeff-Com: 0.468D-01 0.129D+00 0.375D+00 0.428D+00 Coeff: -0.215D-08-0.126D-08 0.252D-05-0.484D-05-0.719D-05 0.128D-05 Coeff: -0.125D-04 0.522D-04 0.704D-03 0.178D-02 0.499D-02 0.126D-01 Coeff: 0.468D-01 0.129D+00 0.375D+00 0.428D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=8.66D-09 MaxDP=5.62D-07 DE= 7.73D-11 OVMax= 3.97D-08 Error on total polarization charges = 0.05871 SCF Done: E(RPBE-PBE) = -1163.22772455 A.U. after 16 cycles NFock= 16 Conv=0.87D-08 -V/T= 2.0792 KE= 1.077899264409D+03 PE=-6.137238753472D+03 EE= 2.175511587702D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -7.40 (included in total energy above) Leave Link 502 at Thu Jan 23 19:46:17 2014, MaxMem= 1336934400 cpu: 1495.6 (Enter /prod/G09/g09d1/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10975 LenP2D= 32774. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 192 Leave Link 701 at Thu Jan 23 19:46:35 2014, MaxMem= 1336934400 cpu: 43.5 (Enter /prod/G09/g09d1/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jan 23 19:46:36 2014, MaxMem= 1336934400 cpu: 0.1 (Enter /prod/G09/g09d1/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Thu Jan 23 19:48:29 2014, MaxMem= 1336934400 cpu: 450.9 (Enter /prod/G09/g09d1/l716.exe) Dipole =-3.49422758D-01-1.03270856D-02 3.23865569D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000205527 -0.000056637 -0.000246717 2 6 0.000038744 -0.000172160 -0.000299937 3 6 -0.000154007 0.000029777 0.000001573 4 6 0.000110736 0.000080018 -0.000048550 5 6 0.000141180 -0.000103153 -0.000228067 6 6 0.000019100 0.000167539 -0.000034505 7 6 0.000043668 0.000096026 0.000066298 8 6 -0.000175170 0.000028762 0.000212092 9 6 -0.000127937 -0.000069914 -0.000011964 10 1 -0.000087628 0.000015817 0.000166644 11 1 -0.000060376 -0.000102799 0.000091900 12 1 0.000014262 -0.000108451 -0.000039275 13 1 0.000052315 0.000018011 -0.000102032 14 1 0.000094849 0.000018898 0.000004638 15 6 -0.000025815 0.000115183 -0.000109574 16 6 -0.000027827 -0.000192833 0.000112770 17 6 -0.000192460 -0.000007856 0.000272668 18 6 0.000326741 -0.000100918 -0.000193641 19 6 0.000185747 0.000233182 -0.000151138 20 1 0.000169704 -0.000012969 0.000052196 21 1 0.000106157 0.000069050 -0.000040909 22 1 -0.000006521 0.000070101 -0.000111710 23 1 -0.000138814 0.000014140 -0.000035601 24 1 -0.000076608 -0.000100720 0.000122708 25 6 0.000285388 0.000155943 -0.000091484 26 6 -0.000152937 -0.000125145 -0.000148090 27 6 -0.000006621 0.000026656 -0.000115761 28 6 -0.000173088 0.000044206 0.000173585 29 6 -0.000071321 -0.000050479 0.000281989 30 1 0.000110037 0.000033407 0.000041959 31 1 -0.000026305 -0.000026150 -0.000161763 32 46 -0.000406267 -0.000103296 0.000454292 33 1 -0.000078742 0.000071289 0.000108317 34 1 -0.000003780 0.000092651 0.000091022 35 1 0.000088071 -0.000047176 -0.000083932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454292 RMS 0.000137539 Leave Link 716 at Thu Jan 23 19:48:29 2014, MaxMem= 1336934400 cpu: 0.2 (Enter /prod/G09/g09d1/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000611149 RMS 0.000087364 Search for a local minimum. Step number 4 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .87364D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.60D-05 DEPred=-2.61D-05 R= 6.12D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 8.4853D-01 4.7916D-01 Trust test= 6.12D-01 RLast= 1.60D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00218 0.00429 0.00530 0.01318 0.01335 Eigenvalues --- 0.01371 0.01921 0.01946 0.01948 0.01968 Eigenvalues --- 0.01971 0.01976 0.01979 0.01980 0.01984 Eigenvalues --- 0.01990 0.01991 0.01992 0.01993 0.01993 Eigenvalues --- 0.01995 0.02000 0.02001 0.02001 0.02002 Eigenvalues --- 0.02009 0.02009 0.02011 0.02034 0.02456 Eigenvalues --- 0.07590 0.07697 0.10261 0.15841 0.15995 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16094 0.17901 0.18436 Eigenvalues --- 0.21963 0.21996 0.21999 0.22000 0.22004 Eigenvalues --- 0.22015 0.22125 0.22172 0.22320 0.23348 Eigenvalues --- 0.23464 0.23481 0.23730 0.24941 0.24992 Eigenvalues --- 0.25653 0.33299 0.34469 0.34477 0.34515 Eigenvalues --- 0.34609 0.34613 0.34619 0.34621 0.34622 Eigenvalues --- 0.34629 0.34635 0.34637 0.34707 0.34766 Eigenvalues --- 0.34914 0.40393 0.40427 0.40439 0.40469 Eigenvalues --- 0.40491 0.40577 0.43657 0.43802 0.43945 Eigenvalues --- 0.44102 0.44118 0.44214 0.44410 0.44489 Eigenvalues --- 0.44518 0.44701 0.44741 0.45103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.64913053D-06. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 4.21D-04 SmlDif= 1.00D-05 RMS Error= 0.3026522719D-03 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.79800 -0.09272 0.25760 0.03712 Iteration 1 RMS(Cart)= 0.01757347 RMS(Int)= 0.00009217 Iteration 2 RMS(Cart)= 0.00015364 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000136 ITry= 1 IFail=0 DXMaxC= 7.59D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50718 0.00007 0.00039 -0.00022 0.00017 3.50736 R2 3.50927 -0.00009 -0.00003 -0.00033 -0.00036 3.50891 R3 3.50730 0.00003 0.00051 -0.00018 0.00033 3.50764 R4 4.10487 -0.00061 -0.00159 -0.00054 -0.00212 4.10275 R5 2.66760 -0.00013 -0.00023 -0.00004 -0.00027 2.66733 R6 2.66341 0.00013 0.00025 -0.00003 0.00022 2.66363 R7 2.66415 -0.00010 0.00019 -0.00029 -0.00010 2.66404 R8 2.66751 0.00009 -0.00027 0.00028 0.00001 2.66751 R9 2.66666 -0.00001 -0.00018 0.00010 -0.00008 2.66659 R10 2.66398 0.00008 0.00022 -0.00004 0.00019 2.66417 R11 2.64944 0.00010 0.00038 -0.00013 0.00025 2.64970 R12 2.07259 -0.00018 -0.00041 0.00000 -0.00041 2.07218 R13 2.65683 0.00003 -0.00008 0.00004 -0.00004 2.65679 R14 2.06947 -0.00013 -0.00036 0.00005 -0.00031 2.06915 R15 2.65276 0.00000 0.00026 -0.00019 0.00007 2.65283 R16 2.06919 -0.00012 -0.00032 0.00005 -0.00026 2.06893 R17 2.65486 0.00008 0.00008 0.00002 0.00009 2.65495 R18 2.06963 -0.00012 -0.00035 0.00007 -0.00028 2.06935 R19 2.06824 -0.00002 -0.00021 0.00013 -0.00008 2.06816 R20 2.65523 0.00011 0.00005 0.00010 0.00015 2.65538 R21 2.06815 -0.00017 -0.00023 -0.00006 -0.00029 2.06786 R22 2.65236 -0.00007 0.00024 -0.00025 -0.00001 2.65235 R23 2.06969 -0.00013 -0.00035 0.00004 -0.00030 2.06939 R24 2.65709 0.00014 -0.00001 0.00016 0.00016 2.65725 R25 2.06919 -0.00013 -0.00032 0.00004 -0.00028 2.06890 R26 2.64911 0.00001 0.00036 -0.00025 0.00011 2.64922 R27 2.06947 -0.00014 -0.00036 0.00003 -0.00033 2.06913 R28 2.07210 -0.00016 -0.00032 -0.00002 -0.00034 2.07176 R29 2.64911 0.00013 0.00029 -0.00004 0.00025 2.64937 R30 2.07233 -0.00014 -0.00039 0.00007 -0.00032 2.07201 R31 2.65719 -0.00002 0.00003 -0.00009 -0.00006 2.65713 R32 2.06942 -0.00013 -0.00036 0.00006 -0.00030 2.06912 R33 2.65268 0.00002 0.00010 -0.00002 0.00008 2.65276 R34 2.06914 -0.00012 -0.00033 0.00005 -0.00028 2.06887 R35 2.65517 0.00000 0.00010 -0.00010 0.00000 2.65517 R36 2.06970 -0.00012 -0.00035 0.00005 -0.00030 2.06940 R37 2.06825 -0.00013 -0.00036 0.00009 -0.00027 2.06798 A1 1.78497 0.00033 0.00112 0.00069 0.00181 1.78679 A2 1.78878 0.00010 0.00179 -0.00050 0.00130 1.79008 A3 2.01995 -0.00017 -0.00079 0.00000 -0.00080 2.01915 A4 1.78969 -0.00012 0.00044 -0.00068 -0.00024 1.78946 A5 2.02392 -0.00014 -0.00119 -0.00010 -0.00129 2.02264 A6 2.02078 0.00006 -0.00082 0.00052 -0.00030 2.02047 A7 2.05605 -0.00010 -0.00063 0.00017 -0.00045 2.05560 A8 2.14835 0.00006 0.00050 -0.00024 0.00027 2.14862 A9 2.07852 0.00004 0.00017 0.00007 0.00024 2.07877 A10 2.14673 0.00019 -0.00001 0.00048 0.00047 2.14721 A11 2.05817 -0.00021 -0.00030 -0.00036 -0.00066 2.05751 A12 2.07826 0.00002 0.00030 -0.00012 0.00018 2.07844 A13 2.05728 0.00003 0.00002 0.00012 0.00014 2.05743 A14 2.14623 -0.00004 -0.00018 -0.00004 -0.00022 2.14602 A15 2.07946 0.00001 0.00019 -0.00012 0.00008 2.07954 A16 2.10316 -0.00005 -0.00019 0.00000 -0.00019 2.10297 A17 2.07828 0.00004 -0.00030 0.00032 0.00002 2.07830 A18 2.10171 0.00001 0.00049 -0.00032 0.00017 2.10188 A19 2.09583 0.00003 -0.00001 0.00008 0.00008 2.09591 A20 2.08981 0.00002 0.00007 0.00004 0.00011 2.08992 A21 2.09747 -0.00004 -0.00007 -0.00011 -0.00018 2.09729 A22 2.08959 0.00003 0.00023 -0.00007 0.00017 2.08976 A23 2.09685 -0.00001 -0.00003 0.00001 -0.00002 2.09684 A24 2.09670 -0.00002 -0.00021 0.00006 -0.00014 2.09656 A25 2.09943 -0.00005 -0.00028 0.00003 -0.00026 2.09917 A26 2.09703 0.00001 -0.00008 0.00005 -0.00003 2.09700 A27 2.08672 0.00005 0.00036 -0.00007 0.00029 2.08701 A28 2.09873 0.00003 0.00006 0.00007 0.00013 2.09887 A29 2.09595 -0.00002 -0.00012 -0.00001 -0.00012 2.09583 A30 2.08850 -0.00001 0.00005 -0.00006 -0.00001 2.08849 A31 2.09941 0.00003 0.00004 0.00002 0.00007 2.09948 A32 2.09668 -0.00003 -0.00019 0.00002 -0.00017 2.09651 A33 2.08709 0.00000 0.00014 -0.00004 0.00011 2.08719 A34 2.09969 -0.00001 -0.00031 0.00014 -0.00017 2.09952 A35 2.08623 0.00001 0.00038 -0.00020 0.00018 2.08641 A36 2.09726 0.00000 -0.00007 0.00006 -0.00001 2.09726 A37 2.08891 -0.00001 0.00023 -0.00014 0.00009 2.08900 A38 2.09699 0.00000 -0.00015 0.00011 -0.00005 2.09694 A39 2.09728 0.00000 -0.00008 0.00003 -0.00005 2.09723 A40 2.09634 0.00001 0.00003 0.00005 0.00008 2.09642 A41 2.09720 -0.00003 -0.00013 -0.00003 -0.00016 2.09703 A42 2.08955 0.00002 0.00011 0.00001 0.00012 2.08967 A43 2.10358 -0.00004 -0.00027 0.00007 -0.00020 2.10338 A44 2.08071 0.00010 -0.00046 0.00062 0.00016 2.08087 A45 2.09887 -0.00007 0.00072 -0.00069 0.00004 2.09891 A46 2.10372 -0.00002 -0.00020 0.00003 -0.00016 2.10355 A47 2.07921 -0.00005 -0.00019 -0.00008 -0.00027 2.07894 A48 2.10023 0.00007 0.00039 0.00004 0.00043 2.10066 A49 2.09613 -0.00002 0.00001 -0.00009 -0.00008 2.09605 A50 2.08941 0.00003 0.00018 0.00000 0.00017 2.08958 A51 2.09760 -0.00001 -0.00020 0.00010 -0.00010 2.09750 A52 2.08867 0.00006 0.00023 0.00005 0.00029 2.08895 A53 2.09729 -0.00002 -0.00009 -0.00004 -0.00013 2.09716 A54 2.09719 -0.00004 -0.00014 -0.00001 -0.00015 2.09704 A55 2.10008 -0.00005 -0.00031 0.00006 -0.00025 2.09983 A56 2.09707 0.00000 -0.00002 0.00000 -0.00002 2.09705 A57 2.08603 0.00005 0.00034 -0.00006 0.00028 2.08631 A58 2.09909 0.00000 0.00009 -0.00012 -0.00002 2.09906 A59 2.09638 0.00002 0.00012 0.00002 0.00014 2.09653 A60 2.08771 -0.00002 -0.00021 0.00010 -0.00011 2.08759 D1 -1.49761 -0.00010 -0.00416 -0.01161 -0.01577 -1.51338 D2 1.61908 -0.00005 -0.00158 -0.01136 -0.01295 1.60614 D3 2.93536 -0.00009 -0.00549 -0.01094 -0.01643 2.91893 D4 -0.23113 -0.00005 -0.00292 -0.01069 -0.01360 -0.24474 D5 0.71943 -0.00013 -0.00532 -0.01122 -0.01654 0.70290 D6 -2.44706 -0.00009 -0.00274 -0.01096 -0.01371 -2.46077 D7 -0.15605 -0.00012 -0.02583 0.00480 -0.02103 -0.17708 D8 2.99303 -0.00013 -0.02489 0.00447 -0.02041 2.97262 D9 1.69346 0.00004 -0.02345 0.00427 -0.01919 1.67427 D10 -1.44064 0.00004 -0.02251 0.00394 -0.01857 -1.45921 D11 -2.37053 -0.00007 -0.02492 0.00434 -0.02059 -2.39112 D12 0.77856 -0.00008 -0.02399 0.00401 -0.01997 0.75858 D13 -1.52830 0.00016 -0.01209 0.00984 -0.00225 -1.53055 D14 1.59128 0.00016 -0.00976 0.00780 -0.00197 1.58931 D15 2.90832 -0.00019 -0.01395 0.00946 -0.00449 2.90382 D16 -0.25529 -0.00019 -0.01163 0.00741 -0.00421 -0.25950 D17 0.68711 0.00005 -0.01224 0.00978 -0.00246 0.68464 D18 -2.47650 0.00005 -0.00992 0.00774 -0.00218 -2.47868 D19 3.09950 0.00006 0.00262 0.00091 0.00353 3.10302 D20 -0.04986 0.00006 0.00285 0.00031 0.00316 -0.04670 D21 -0.01822 0.00002 0.00014 0.00067 0.00081 -0.01741 D22 3.11561 0.00001 0.00038 0.00007 0.00045 3.11605 D23 -3.11000 -0.00006 -0.00268 -0.00064 -0.00332 -3.11332 D24 0.02699 0.00001 -0.00017 -0.00037 -0.00053 0.02646 D25 0.00639 -0.00001 -0.00008 -0.00038 -0.00046 0.00592 D26 -3.13981 0.00006 0.00244 -0.00011 0.00232 -3.13748 D27 -3.13379 0.00004 0.00240 0.00006 0.00247 -3.13132 D28 0.00954 0.00001 0.00379 -0.00217 0.00162 0.01117 D29 0.00023 0.00004 0.00145 0.00039 0.00184 0.00207 D30 -3.13963 0.00001 0.00284 -0.00184 0.00100 -3.13863 D31 3.11929 0.00001 -0.00118 0.00098 -0.00021 3.11908 D32 -0.02912 0.00000 -0.00183 0.00088 -0.00095 -0.03007 D33 -0.01512 0.00001 -0.00028 0.00066 0.00038 -0.01473 D34 3.11966 0.00000 -0.00093 0.00057 -0.00036 3.11930 D35 3.10302 0.00001 0.00195 -0.00121 0.00073 3.10375 D36 -0.04736 0.00003 0.00237 -0.00095 0.00142 -0.04594 D37 -0.01742 0.00001 -0.00028 0.00075 0.00047 -0.01696 D38 3.11538 0.00003 0.00014 0.00101 0.00116 3.11653 D39 -3.11465 0.00000 -0.00146 0.00115 -0.00031 -3.11496 D40 0.02341 0.00005 0.00081 0.00094 0.00175 0.02517 D41 0.00466 0.00000 0.00089 -0.00091 -0.00002 0.00464 D42 -3.14046 0.00005 0.00316 -0.00112 0.00204 -3.13842 D43 0.01689 0.00001 0.00005 -0.00020 -0.00015 0.01674 D44 -3.13809 0.00002 0.00011 0.00033 0.00044 -3.13765 D45 -3.11579 -0.00001 -0.00037 -0.00047 -0.00085 -3.11664 D46 0.01241 0.00000 -0.00031 0.00006 -0.00026 0.01216 D47 -0.00342 -0.00002 -0.00043 -0.00019 -0.00062 -0.00404 D48 3.12930 -0.00001 -0.00033 0.00027 -0.00006 3.12924 D49 -3.13157 -0.00003 -0.00049 -0.00073 -0.00121 -3.13278 D50 0.00116 -0.00002 -0.00040 -0.00026 -0.00066 0.00050 D51 -0.00931 0.00002 0.00104 0.00003 0.00106 -0.00825 D52 3.13682 -0.00002 -0.00106 0.00044 -0.00062 3.13620 D53 3.14115 0.00001 0.00094 -0.00044 0.00051 -3.14153 D54 0.00409 -0.00003 -0.00115 -0.00003 -0.00118 0.00291 D55 0.00866 -0.00001 -0.00127 0.00053 -0.00074 0.00791 D56 -3.12942 -0.00006 -0.00353 0.00074 -0.00280 -3.13222 D57 -3.13744 0.00003 0.00081 0.00012 0.00093 -3.13651 D58 0.00766 -0.00002 -0.00145 0.00033 -0.00112 0.00654 D59 0.01015 -0.00002 -0.00106 -0.00025 -0.00131 0.00884 D60 -3.13375 -0.00003 -0.00025 -0.00110 -0.00136 -3.13511 D61 -3.13317 0.00001 -0.00244 0.00197 -0.00047 -3.13364 D62 0.00612 0.00000 -0.00163 0.00111 -0.00052 0.00560 D63 -0.00570 -0.00004 -0.00051 -0.00094 -0.00145 -0.00715 D64 3.14064 0.00001 0.00082 -0.00025 0.00057 3.14121 D65 3.13821 -0.00004 -0.00132 -0.00008 -0.00140 3.13681 D66 0.00136 0.00002 0.00001 0.00061 0.00062 0.00198 D67 -0.00915 0.00009 0.00168 0.00199 0.00367 -0.00548 D68 -3.13636 0.00001 0.00104 -0.00021 0.00083 -3.13553 D69 3.12769 0.00004 0.00035 0.00130 0.00165 3.12934 D70 0.00049 -0.00004 -0.00029 -0.00090 -0.00119 -0.00071 D71 0.01967 -0.00007 -0.00128 -0.00186 -0.00315 0.01652 D72 -3.11504 -0.00007 -0.00062 -0.00177 -0.00240 -3.11743 D73 -3.13625 0.00000 -0.00065 0.00033 -0.00032 -3.13657 D74 0.01223 0.00001 0.00001 0.00042 0.00043 0.01266 D75 0.01544 0.00000 0.00037 -0.00056 -0.00018 0.01525 D76 -3.13589 -0.00001 -0.00016 -0.00033 -0.00049 -3.13639 D77 -3.11830 0.00001 0.00014 0.00005 0.00019 -3.11811 D78 0.01356 0.00000 -0.00040 0.00028 -0.00012 0.01344 D79 -0.00064 -0.00003 -0.00095 0.00015 -0.00080 -0.00144 D80 3.13176 -0.00002 -0.00080 0.00031 -0.00049 3.13127 D81 -3.13244 -0.00002 -0.00041 -0.00008 -0.00049 -3.13294 D82 -0.00005 0.00000 -0.00026 0.00008 -0.00018 -0.00024 D83 -0.01117 0.00003 0.00101 0.00014 0.00116 -0.01001 D84 3.13534 -0.00002 -0.00055 -0.00021 -0.00077 3.13457 D85 3.13962 0.00002 0.00086 -0.00002 0.00084 3.14047 D86 0.00295 -0.00003 -0.00071 -0.00038 -0.00108 0.00187 D87 0.00825 -0.00001 -0.00050 -0.00002 -0.00052 0.00773 D88 -3.12876 -0.00008 -0.00300 -0.00029 -0.00329 -3.13206 D89 -3.13823 0.00004 0.00106 0.00033 0.00139 -3.13684 D90 0.00794 -0.00003 -0.00144 0.00006 -0.00138 0.00656 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.075892 0.001800 NO RMS Displacement 0.017568 0.001200 NO Predicted change in Energy=-7.742553D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 23 19:48:34 2014, MaxMem= 1336934400 cpu: 14.1 (Enter /prod/G09/g09d1/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.264547 0.022801 -0.344530 2 6 0 -0.437605 -0.339536 -0.989646 3 6 0 1.471672 -1.264896 0.977124 4 6 0 1.001058 1.573127 0.641571 5 6 0 1.096894 2.808706 -0.033229 6 6 0 0.863220 4.011588 0.648330 7 6 0 0.550294 3.995798 2.018884 8 6 0 0.468113 2.771175 2.700244 9 6 0 0.687348 1.563854 2.016013 10 1 0 1.364278 2.815813 -1.096658 11 1 0 0.937272 4.963195 0.111793 12 1 0 0.379057 4.935173 2.554519 13 1 0 0.229833 2.751258 3.768872 14 1 0 0.612087 0.614399 2.555117 15 6 0 0.412432 -2.076427 1.431906 16 6 0 0.631124 -3.025468 2.444817 17 6 0 1.903571 -3.166508 3.020122 18 6 0 2.963843 -2.358699 2.572299 19 6 0 2.751618 -1.421700 1.551347 20 1 0 -0.586011 -1.971062 0.996672 21 1 0 -0.199043 -3.653646 2.784528 22 1 0 2.071168 -3.906475 3.809414 23 1 0 3.960888 -2.466340 3.011850 24 1 0 3.581766 -0.806558 1.184761 25 6 0 -0.562060 -1.305640 -2.011142 26 6 0 -1.824770 -1.657555 -2.508412 27 6 0 -2.979940 -1.034675 -2.003741 28 6 0 -2.862425 -0.061028 -0.999351 29 6 0 -1.599090 0.283305 -0.489847 30 1 0 -3.965711 -1.301713 -2.398109 31 1 0 -1.521558 1.037421 0.299360 32 46 0 2.838106 0.110166 -1.837803 33 1 0 0.343189 -1.772635 -2.416931 34 1 0 -1.906463 -2.412189 -3.297545 35 1 0 -3.756506 0.433625 -0.605477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.856013 0.000000 3 C 1.856834 2.893063 0.000000 4 C 1.856161 2.896360 2.896282 0.000000 5 C 2.808252 3.630544 4.213728 1.411096 0.000000 6 C 4.130043 4.827773 5.321617 2.442362 1.402159 7 C 4.677669 5.368642 5.441425 2.823032 2.432925 8 C 4.178338 4.910411 4.501794 2.440795 2.805110 9 C 2.877527 3.731273 3.113886 1.409819 2.432442 10 H 2.894229 3.635171 4.578679 2.167403 1.096552 11 H 4.972206 5.587702 6.310586 3.431806 2.165256 12 H 5.772345 6.407074 6.490211 3.917857 3.425432 13 H 5.043330 5.713315 5.046337 3.429692 3.900136 14 H 3.030452 3.818009 2.600135 2.175343 3.427762 15 C 2.878990 3.098914 1.409751 3.780259 5.145837 16 C 4.180147 4.489092 2.441364 4.953345 6.355725 17 C 4.679842 5.436093 2.824270 5.379236 6.758465 18 C 4.131227 5.322998 2.442859 4.799947 6.080818 19 C 2.809326 4.218870 1.411588 3.586244 4.810959 20 H 3.032965 2.574754 2.175571 3.899508 5.170981 21 H 5.044736 5.028382 3.429887 5.775091 7.168068 22 H 5.774521 6.484441 3.919082 6.419222 7.797998 23 H 4.973063 6.315220 3.432167 5.540407 6.730607 24 H 2.897597 4.593636 2.169258 3.552183 4.552825 25 C 2.806928 1.411489 3.614894 4.215154 4.857171 26 C 4.129148 2.442960 4.813489 5.324003 5.883038 27 C 4.678345 2.824018 5.362407 5.444875 5.939282 28 C 4.179440 2.440781 4.913263 4.504397 4.984473 29 C 2.879131 1.409530 3.738784 3.115208 3.722161 30 H 5.772965 3.918812 6.399898 6.494087 6.936727 31 H 3.034210 2.175432 3.836594 2.601477 3.178735 32 Pd 2.171079 3.413486 3.417858 3.415010 3.683806 33 H 2.892635 2.168076 3.612600 4.580540 5.219079 34 H 4.970391 3.432176 5.567843 6.312928 6.850814 35 H 5.044585 3.429354 5.720441 5.048565 5.433596 6 7 8 9 10 6 C 0.000000 7 C 1.405913 0.000000 8 C 2.430038 1.403818 0.000000 9 C 2.809428 2.435804 1.404941 0.000000 10 H 2.173918 3.429510 3.901483 3.422624 0.000000 11 H 1.094948 2.173155 3.424199 3.904360 2.500787 12 H 2.172782 1.094830 2.170726 3.427947 4.335140 13 H 3.424528 2.171182 1.095052 2.166048 4.996450 14 H 3.903818 3.424211 2.166442 1.094423 4.329836 15 C 6.154765 6.102087 5.011091 3.697081 5.588709 16 C 7.266457 7.034638 5.804558 4.609655 6.870235 17 C 7.631041 7.357476 6.117102 4.986357 7.281956 18 C 6.978168 6.819906 5.706194 4.569279 6.541821 19 C 5.822552 5.866319 4.910658 3.659325 5.185862 20 H 6.165526 6.159506 5.148023 3.893087 5.576722 21 H 8.027924 7.724099 6.459917 5.347767 7.704641 22 H 8.610884 8.244087 6.956368 5.920790 8.352149 23 H 7.559452 7.374100 6.303026 5.286797 7.177977 24 H 5.558127 5.740052 4.979126 3.832426 4.821172 25 C 6.113683 6.751569 6.314969 5.100293 4.640413 26 C 7.023496 7.622187 7.211176 6.095788 5.672222 27 C 6.875182 7.345048 6.964268 6.029907 5.875483 28 C 5.760337 6.100347 5.727203 4.932905 5.113776 29 C 4.610695 4.969526 4.543072 3.625871 3.945044 30 H 7.799393 8.244256 7.889259 7.024735 6.859780 31 H 3.828135 4.000166 3.567763 2.846628 3.666006 32 Pd 5.030121 5.933485 5.769896 4.646597 3.168910 33 H 6.566847 7.279709 6.844508 5.558920 4.882581 34 H 8.031561 8.681150 8.275224 7.125354 6.547798 35 H 5.976263 6.174534 5.851438 5.281805 5.669084 11 12 13 14 15 11 H 0.000000 12 H 2.505852 0.000000 13 H 4.332131 2.503279 0.000000 14 H 4.998760 4.327053 2.487063 0.000000 15 C 7.181534 7.100979 5.366684 2.922672 0.000000 16 C 8.327993 7.965386 5.940094 3.641588 1.405167 17 C 8.688163 8.257006 6.195319 4.022365 2.436021 18 C 7.985688 7.738346 5.917623 3.790826 2.808891 19 C 6.791985 6.858953 5.356341 3.119430 2.432020 20 H 7.154531 7.145230 5.536334 3.247891 1.094266 21 H 9.093111 8.611325 6.494279 4.350491 2.165896 22 H 9.676217 9.089155 6.907791 4.913297 3.428268 23 H 8.529394 8.235354 6.458884 4.573185 3.903818 24 H 6.436976 6.715731 5.529117 3.565948 3.423204 25 C 6.786246 7.789654 7.105918 5.090765 3.660373 26 C 7.637322 8.599662 7.941242 6.061302 4.550455 27 C 7.469570 8.227982 7.613080 6.033680 4.939343 28 C 6.396495 6.935360 6.340896 5.016242 4.549455 29 C 5.356909 5.900941 5.250946 3.777662 3.647971 30 H 8.341938 9.072171 8.488864 7.011574 5.868334 31 H 4.636025 4.887796 4.247601 3.133661 3.836539 32 Pd 5.564709 6.972811 6.724080 4.950470 4.621264 33 H 7.219334 8.349328 7.664372 5.521910 3.861429 34 H 8.608525 9.667160 9.008839 7.053863 5.278041 35 H 6.562242 6.881307 6.355882 5.395057 5.275541 16 17 18 19 20 16 C 0.000000 17 C 1.403563 0.000000 18 C 2.429487 1.406157 0.000000 19 C 2.804791 2.433277 1.401909 0.000000 20 H 2.165713 3.423661 3.903117 3.427714 0.000000 21 H 1.095075 2.171128 3.424292 3.899836 2.485410 22 H 2.170720 1.094816 2.173231 3.425782 4.326423 23 H 3.423665 2.173214 1.094939 2.164873 4.998053 24 H 3.900973 3.428447 2.171689 1.096326 4.331490 25 C 4.923116 5.903879 5.877827 4.866750 3.080634 26 C 5.695357 6.836824 7.016840 6.122140 3.730741 27 C 6.065700 7.323427 7.617200 6.755679 3.950974 28 C 5.731936 6.965263 7.209811 6.314663 3.579721 29 C 4.953190 6.040672 6.097317 5.099232 2.884136 30 H 6.896098 8.202631 8.593072 7.793273 4.836832 31 H 5.073864 6.066883 6.067842 5.086726 3.226835 32 Pd 5.748375 5.933750 5.055700 3.720273 4.908191 33 H 5.028826 5.825737 5.666013 4.655203 3.543370 34 H 6.307946 7.416082 7.627437 6.796362 4.514254 35 H 6.365604 7.625116 7.940933 7.102802 4.289690 21 22 23 24 25 21 H 0.000000 22 H 2.503632 0.000000 23 H 4.332021 2.506221 0.000000 24 H 4.995967 4.333613 2.497371 0.000000 25 C 5.351950 6.897616 6.858187 5.256821 0.000000 26 C 5.885795 7.755701 8.037491 6.602602 1.401984 27 C 6.125350 8.219106 8.682218 7.298943 2.433027 28 C 5.858178 7.889996 8.272416 6.844980 2.804365 29 C 5.308601 7.036241 7.122905 5.552781 2.431977 30 H 6.824889 9.042236 9.667212 8.369381 3.425580 31 H 5.470943 7.047714 7.049195 5.498009 3.427680 32 Pd 6.690030 6.972278 5.605190 3.244889 3.687233 33 H 5.557643 6.804892 6.560536 4.939014 1.096460 34 H 6.438021 8.280296 8.616101 7.265657 2.164879 35 H 6.391671 8.502324 9.002945 7.654622 3.899413 26 27 28 29 30 26 C 0.000000 27 C 1.406090 0.000000 28 C 2.429587 1.403780 0.000000 29 C 2.809355 2.436328 1.405054 0.000000 30 H 2.173113 1.094797 2.170959 3.428504 0.000000 31 H 3.903642 3.424140 2.165910 1.094327 4.326867 32 Pd 5.031597 5.931936 5.764405 4.640654 6.971318 33 H 2.172938 3.429066 3.900653 3.422424 4.334598 34 H 1.094932 2.173436 3.423962 3.904271 2.506520 35 H 3.424296 2.171199 1.095079 2.165735 2.503737 31 32 33 34 35 31 H 0.000000 32 Pd 4.943070 0.000000 33 H 4.330350 3.178827 0.000000 34 H 4.998568 5.568129 2.499089 0.000000 35 H 2.485617 6.716559 4.995643 4.332268 0.000000 Symmetry turned off by external request. Stoichiometry C18H15PPd Framework group C1[X(C18H15PPd)] Deg. of freedom 99 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2191752 0.2178732 0.2097724 Leave Link 202 at Thu Jan 23 19:48:35 2014, MaxMem= 1336934400 cpu: 0.0 (Enter /prod/G09/g09d1/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 457 basis functions, 802 primitive gaussians, 479 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1720.5072152475 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0246823810 Hartrees. Nuclear repulsion after empirical dispersion term = 1720.4825328666 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 35 GePol: Total number of spheres = 35 GePol: Number of exposed spheres = 35 (100.00%) GePol: Number of points = 2790 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.30D-09 GePol: Maximum weight of points = 0.21314 GePol: Number of points with low weight = 139 GePol: Fraction of low-weight points (<1% of avg) = 4.98% GePol: Cavity surface area = 315.055 Ang**2 GePol: Cavity volume = 294.954 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0117957115 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1720.4707371551 Hartrees. Leave Link 301 at Thu Jan 23 19:48:35 2014, MaxMem= 1336934400 cpu: 1.6 (Enter /prod/G09/g09d1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10973 LenP2D= 32763. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 1.23D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 474 474 474 474 474 MxSgAt= 35 MxSgA2= 35. Leave Link 302 at Thu Jan 23 19:48:37 2014, MaxMem= 1336934400 cpu: 5.0 (Enter /prod/G09/g09d1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 23 19:48:38 2014, MaxMem= 1336934400 cpu: 0.5 (Enter /prod/G09/g09d1/l401.exe) Initial guess from the checkpoint file: "/cescascratch/mbesora/PBEDTolPdPPh3.chk" B after Tr= -0.001576 -0.002041 0.001925 Rot= 1.000000 0.000193 0.000231 0.000012 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.60D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1163.71688078814 Leave Link 401 at Thu Jan 23 19:48:51 2014, MaxMem= 1336934400 cpu: 52.0 (Enter /prod/G09/g09d1/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 712691 IEndB= 712691 NGot= 1336934400 MDV= 1336468270 LenX= 1336468270 LenY= 1336238350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 23352300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2781. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2781 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 1.15D-15 for 2784 2774. E= -1163.22200574716 DIIS: error= 7.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1163.22200574716 IErMin= 1 ErrMin= 7.51D-03 ErrMax= 7.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-03 BMatP= 8.54D-03 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.317 Goal= None Shift= 0.000 GapD= 0.317 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.50D-03 MaxDP=2.25D-01 OVMax= 2.98D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.48D-03 CP: 9.97D-01 E= -1163.22763867083 Delta-E= -0.005632923674 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1163.22763867083 IErMin= 2 ErrMin= 2.93D-04 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-05 BMatP= 8.54D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: 0.126D-01 0.987D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.126D-01 0.987D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.44D-03 MaxDP=2.45D-01 DE=-5.63D-03 OVMax= 9.34D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.02D-03 CP: 9.88D-01 9.18D-01 E= -1163.22701023102 Delta-E= 0.000628439811 Rises=F Damp=F DIIS: error= 9.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1163.22763867083 IErMin= 2 ErrMin= 2.93D-04 ErrMax= 9.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-04 BMatP= 8.21D-05 IDIUse=3 WtCom= 2.46D-01 WtEn= 7.54D-01 Coeff-Com: 0.890D-03 0.741D+00 0.258D+00 Coeff-En: 0.000D+00 0.821D+00 0.179D+00 Coeff: 0.219D-03 0.802D+00 0.198D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.51D-03 MaxDP=1.53D-01 DE= 6.28D-04 OVMax= 5.25D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.23D-04 CP: 9.95D-01 9.57D-01 4.85D-01 E= -1163.22769897587 Delta-E= -0.000688744849 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1163.22769897587 IErMin= 4 ErrMin= 1.77D-04 ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-05 BMatP= 8.21D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: 0.513D-04 0.469D+00 0.790D-01 0.452D+00 Coeff-En: 0.000D+00 0.322D+00 0.000D+00 0.678D+00 Coeff: 0.512D-04 0.469D+00 0.788D-01 0.452D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.35D-04 MaxDP=2.00D-02 DE=-6.89D-04 OVMax= 1.88D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.37D-04 CP: 9.95D-01 9.67D-01 3.41D-01 7.65D-01 E= -1163.22773268352 Delta-E= -0.000033707652 Rises=F Damp=F DIIS: error= 5.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1163.22773268352 IErMin= 5 ErrMin= 5.41D-05 ErrMax= 5.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 3.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-04 0.249D+00 0.248D-01 0.343D+00 0.383D+00 Coeff: -0.105D-04 0.249D+00 0.248D-01 0.343D+00 0.383D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=8.03D-03 DE=-3.37D-05 OVMax= 6.26D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.99D-05 CP: 9.94D-01 9.69D-01 3.31D-01 7.34D-01 9.84D-01 E= -1163.22773516069 Delta-E= -0.000002477161 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1163.22773516069 IErMin= 6 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-05 0.124D+00 0.113D-01 0.184D+00 0.263D+00 0.417D+00 Coeff: -0.151D-05 0.124D+00 0.113D-01 0.184D+00 0.263D+00 0.417D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.52D-05 MaxDP=3.25D-03 DE=-2.48D-06 OVMax= 1.22D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 9.95D-01 9.69D-01 3.34D-01 7.21D-01 9.84D-01 CP: 8.23D-01 E= -1163.22773536533 Delta-E= -0.000000204643 Rises=F Damp=F DIIS: error= 5.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1163.22773536533 IErMin= 7 ErrMin= 5.30D-06 ErrMax= 5.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 2.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-06 0.477D-01 0.481D-02 0.728D-01 0.119D+00 0.249D+00 Coeff-Com: 0.507D+00 Coeff: -0.589D-06 0.477D-01 0.481D-02 0.728D-01 0.119D+00 0.249D+00 Coeff: 0.507D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=9.68D-06 MaxDP=9.49D-04 DE=-2.05D-07 OVMax= 5.44D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.86D-06 CP: 9.95D-01 9.69D-01 3.37D-01 7.17D-01 9.88D-01 CP: 8.18D-01 9.91D-01 E= -1163.22773537781 Delta-E= -0.000000012479 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1163.22773537781 IErMin= 8 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-09 BMatP= 1.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-05 0.841D-02 0.118D-02 0.135D-01 0.296D-01 0.881D-01 Coeff-Com: 0.361D+00 0.498D+00 Coeff: -0.219D-05 0.841D-02 0.118D-02 0.135D-01 0.296D-01 0.881D-01 Coeff: 0.361D+00 0.498D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=2.13D-04 DE=-1.25D-08 OVMax= 1.82D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 9.95D-01 9.69D-01 3.37D-01 7.20D-01 9.91D-01 CP: 8.29D-01 9.61D-01 6.90D-01 E= -1163.22773538115 Delta-E= -0.000000003346 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1163.22773538115 IErMin= 9 ErrMin= 4.29D-07 ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 3.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-05 0.239D-02 0.401D-03 0.419D-02 0.117D-01 0.412D-01 Coeff-Com: 0.205D+00 0.320D+00 0.415D+00 Coeff: -0.154D-05 0.239D-02 0.401D-03 0.419D-02 0.117D-01 0.412D-01 Coeff: 0.205D+00 0.320D+00 0.415D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=9.53D-05 DE=-3.35D-09 OVMax= 4.84D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.59D-07 CP: 9.95D-01 9.69D-01 3.37D-01 7.21D-01 9.94D-01 CP: 8.33D-01 9.54D-01 6.92D-01 7.88D-01 E= -1163.22773538143 Delta-E= -0.000000000282 Rises=F Damp=F DIIS: error= 8.83D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1163.22773538143 IErMin=10 ErrMin= 8.83D-08 ErrMax= 8.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 2.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-06 0.316D-03 0.505D-04 0.787D-03 0.302D-02 0.124D-01 Coeff-Com: 0.712D-01 0.115D+00 0.221D+00 0.576D+00 Coeff: -0.529D-06 0.316D-03 0.505D-04 0.787D-03 0.302D-02 0.124D-01 Coeff: 0.712D-01 0.115D+00 0.221D+00 0.576D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.47D-07 MaxDP=4.03D-05 DE=-2.82D-10 OVMax= 1.22D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.34D-07 CP: 9.95D-01 9.69D-01 3.37D-01 7.21D-01 9.95D-01 CP: 8.33D-01 9.61D-01 6.79D-01 7.16D-01 8.87D-01 E= -1163.22773538156 Delta-E= -0.000000000121 Rises=F Damp=F DIIS: error= 4.56D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1163.22773538156 IErMin=11 ErrMin= 4.56D-08 ErrMax= 4.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 1.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-06-0.945D-04-0.219D-04-0.647D-05 0.474D-03 0.283D-02 Coeff-Com: 0.201D-01 0.335D-01 0.881D-01 0.366D+00 0.489D+00 Coeff: -0.117D-06-0.945D-04-0.219D-04-0.647D-05 0.474D-03 0.283D-02 Coeff: 0.201D-01 0.335D-01 0.881D-01 0.366D+00 0.489D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=1.61D-05 DE=-1.21D-10 OVMax= 5.37D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 5.69D-08 CP: 9.95D-01 9.69D-01 3.37D-01 7.21D-01 9.95D-01 CP: 8.33D-01 9.61D-01 6.83D-01 7.25D-01 9.19D-01 CP: 6.11D-01 E= -1163.22773538130 Delta-E= 0.000000000258 Rises=F Damp=F DIIS: error= 1.98D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1163.22773538156 IErMin=12 ErrMin= 1.98D-08 ErrMax= 1.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-13 BMatP= 2.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-07-0.961D-04-0.212D-04-0.785D-04 0.242D-04 0.716D-03 Coeff-Com: 0.652D-02 0.114D-01 0.384D-01 0.193D+00 0.334D+00 0.417D+00 Coeff: -0.262D-07-0.961D-04-0.212D-04-0.785D-04 0.242D-04 0.716D-03 Coeff: 0.652D-02 0.114D-01 0.384D-01 0.193D+00 0.334D+00 0.417D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.14D-08 MaxDP=3.97D-06 DE= 2.58D-10 OVMax= 2.01D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 9.95D-01 9.69D-01 3.37D-01 7.21D-01 9.95D-01 CP: 8.33D-01 9.60D-01 6.84D-01 7.39D-01 8.85D-01 CP: 6.32D-01 5.23D-01 E= -1163.22773538154 Delta-E= -0.000000000239 Rises=F Damp=F DIIS: error= 4.80D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1163.22773538156 IErMin=13 ErrMin= 4.80D-09 ErrMax= 4.80D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-14 BMatP= 3.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-08-0.506D-04-0.110D-04-0.491D-04-0.405D-04 0.128D-03 Coeff-Com: 0.177D-02 0.337D-02 0.142D-01 0.792D-01 0.154D+00 0.255D+00 Coeff-Com: 0.492D+00 Coeff: -0.526D-08-0.506D-04-0.110D-04-0.491D-04-0.405D-04 0.128D-03 Coeff: 0.177D-02 0.337D-02 0.142D-01 0.792D-01 0.154D+00 0.255D+00 Coeff: 0.492D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=1.03D-06 DE=-2.39D-10 OVMax= 5.35D-08 Cycle 14 Pass 1 IDiag 1: RMSU= 7.29D-09 CP: 9.95D-01 9.69D-01 3.37D-01 7.21D-01 9.95D-01 CP: 8.33D-01 9.60D-01 6.84D-01 7.40D-01 8.88D-01 CP: 6.24D-01 5.30D-01 7.23D-01 E= -1163.22773538164 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 1.20D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1163.22773538164 IErMin=14 ErrMin= 1.20D-09 ErrMax= 1.20D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-15 BMatP= 2.33D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-08-0.187D-04-0.383D-05-0.196D-04-0.238D-04 0.327D-05 Coeff-Com: 0.341D-03 0.795D-03 0.419D-02 0.252D-01 0.524D-01 0.101D+00 Coeff-Com: 0.280D+00 0.537D+00 Coeff: -0.150D-08-0.187D-04-0.383D-05-0.196D-04-0.238D-04 0.327D-05 Coeff: 0.341D-03 0.795D-03 0.419D-02 0.252D-01 0.524D-01 0.101D+00 Coeff: 0.280D+00 0.537D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.32D-09 MaxDP=4.59D-07 DE=-1.07D-10 OVMax= 1.37D-08 Error on total polarization charges = 0.05865 SCF Done: E(RPBE-PBE) = -1163.22773538 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0792 KE= 1.077901470251D+03 PE=-6.136982460961D+03 EE= 2.175382518173D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -7.40 (included in total energy above) Leave Link 502 at Thu Jan 23 19:55:23 2014, MaxMem= 1336934400 cpu: 1484.2 (Enter /prod/G09/g09d1/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10973 LenP2D= 32763. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 195 Leave Link 701 at Thu Jan 23 19:55:37 2014, MaxMem= 1336934400 cpu: 52.8 (Enter /prod/G09/g09d1/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jan 23 19:55:38 2014, MaxMem= 1336934400 cpu: 0.1 (Enter /prod/G09/g09d1/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Thu Jan 23 19:57:30 2014, MaxMem= 1336934400 cpu: 446.0 (Enter /prod/G09/g09d1/l716.exe) Dipole =-3.49751553D-01-1.12776770D-02 3.22874549D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000098304 -0.000029100 -0.000049806 2 6 0.000035720 -0.000067204 -0.000216470 3 6 -0.000046367 0.000015758 0.000012212 4 6 -0.000061023 0.000023548 -0.000017269 5 6 0.000001742 -0.000016107 -0.000043369 6 6 0.000004857 0.000002886 -0.000029503 7 6 -0.000025525 0.000003226 0.000038230 8 6 -0.000021076 0.000028874 0.000050653 9 6 -0.000005880 -0.000006645 -0.000007779 10 1 -0.000016164 0.000026668 0.000042548 11 1 -0.000017783 -0.000013429 0.000031139 12 1 0.000002058 -0.000022179 0.000000241 13 1 0.000006994 -0.000001958 -0.000014774 14 1 0.000023109 0.000005110 0.000013515 15 6 0.000044980 0.000069087 -0.000030886 16 6 0.000020227 -0.000030470 0.000055263 17 6 -0.000063388 -0.000082644 -0.000014069 18 6 0.000047352 0.000090509 0.000028302 19 6 0.000064587 0.000014356 -0.000059902 20 1 0.000028810 -0.000033028 -0.000041433 21 1 0.000023608 -0.000001207 -0.000021936 22 1 0.000009359 0.000007147 -0.000032074 23 1 -0.000019919 -0.000001443 -0.000012999 24 1 -0.000006559 -0.000023727 0.000029250 25 6 0.000065140 0.000093638 -0.000003278 26 6 -0.000094151 -0.000004850 -0.000028168 27 6 0.000047045 -0.000014364 -0.000036738 28 6 -0.000034152 0.000021103 0.000080232 29 6 -0.000058395 -0.000054112 0.000098626 30 1 0.000018221 0.000012342 0.000003015 31 1 0.000007572 -0.000004677 -0.000017044 32 46 -0.000095439 -0.000029757 0.000138007 33 1 0.000008683 0.000022378 0.000052482 34 1 -0.000002361 0.000021560 0.000018820 35 1 0.000009812 -0.000021289 -0.000015036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216470 RMS 0.000046122 Leave Link 716 at Thu Jan 23 19:57:33 2014, MaxMem= 1336934400 cpu: 9.6 (Enter /prod/G09/g09d1/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000165268 RMS 0.000032690 Search for a local minimum. Step number 5 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32690D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.08D-05 DEPred=-7.74D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-02 DXNew= 8.4853D-01 1.8849D-01 Trust test= 1.40D+00 RLast= 6.28D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00118 0.00364 0.00448 0.01320 0.01369 Eigenvalues --- 0.01375 0.01925 0.01939 0.01947 0.01970 Eigenvalues --- 0.01972 0.01976 0.01979 0.01981 0.01987 Eigenvalues --- 0.01989 0.01991 0.01991 0.01992 0.01993 Eigenvalues --- 0.01997 0.02000 0.02001 0.02001 0.02002 Eigenvalues --- 0.02009 0.02010 0.02010 0.02206 0.02399 Eigenvalues --- 0.07585 0.07686 0.10136 0.15758 0.15976 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16021 0.16067 0.17740 0.18864 Eigenvalues --- 0.21813 0.21976 0.21999 0.22001 0.22004 Eigenvalues --- 0.22026 0.22113 0.22157 0.22401 0.22588 Eigenvalues --- 0.23452 0.23475 0.23572 0.24883 0.25030 Eigenvalues --- 0.26602 0.34462 0.34475 0.34497 0.34609 Eigenvalues --- 0.34612 0.34618 0.34621 0.34622 0.34625 Eigenvalues --- 0.34634 0.34637 0.34668 0.34763 0.34867 Eigenvalues --- 0.35655 0.40413 0.40421 0.40456 0.40470 Eigenvalues --- 0.40501 0.40573 0.43632 0.43963 0.44016 Eigenvalues --- 0.44102 0.44124 0.44320 0.44469 0.44486 Eigenvalues --- 0.44647 0.44729 0.44761 0.45871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.16174554D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.21D-04 SmlDif= 1.00D-05 RMS Error= 0.3514576744D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.76075 0.44569 -0.70539 0.43449 0.06446 Iteration 1 RMS(Cart)= 0.02490177 RMS(Int)= 0.00020111 Iteration 2 RMS(Cart)= 0.00033487 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000187 ITry= 1 IFail=0 DXMaxC= 1.03D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50736 0.00003 0.00046 -0.00043 0.00003 3.50739 R2 3.50891 -0.00003 0.00006 -0.00079 -0.00073 3.50818 R3 3.50764 0.00003 0.00001 -0.00005 -0.00004 3.50760 R4 4.10275 -0.00017 -0.00178 -0.00118 -0.00296 4.09979 R5 2.66733 -0.00011 -0.00003 -0.00038 -0.00041 2.66692 R6 2.66363 0.00006 0.00030 -0.00002 0.00029 2.66391 R7 2.66404 -0.00006 0.00014 -0.00067 -0.00053 2.66351 R8 2.66751 0.00004 0.00008 0.00046 0.00054 2.66805 R9 2.66659 0.00001 0.00000 0.00016 0.00016 2.66675 R10 2.66417 0.00002 0.00017 -0.00004 0.00014 2.66431 R11 2.64970 -0.00001 0.00037 -0.00035 0.00002 2.64971 R12 2.07218 -0.00004 -0.00056 0.00006 -0.00050 2.07169 R13 2.65679 0.00001 0.00025 -0.00005 0.00021 2.65700 R14 2.06915 -0.00002 -0.00052 0.00018 -0.00034 2.06881 R15 2.65283 -0.00002 0.00032 -0.00044 -0.00012 2.65271 R16 2.06893 -0.00002 -0.00051 0.00019 -0.00032 2.06861 R17 2.65495 0.00003 0.00028 0.00000 0.00027 2.65523 R18 2.06935 -0.00002 -0.00051 0.00020 -0.00031 2.06904 R19 2.06816 0.00000 -0.00045 0.00037 -0.00009 2.06807 R20 2.65538 0.00003 0.00023 0.00014 0.00036 2.65574 R21 2.06786 -0.00001 -0.00064 0.00015 -0.00050 2.06737 R22 2.65235 -0.00005 0.00025 -0.00060 -0.00034 2.65201 R23 2.06939 -0.00002 -0.00051 0.00019 -0.00032 2.06907 R24 2.65725 0.00006 0.00030 0.00029 0.00060 2.65785 R25 2.06890 -0.00002 -0.00052 0.00017 -0.00034 2.06856 R26 2.64922 0.00001 0.00039 -0.00050 -0.00011 2.64911 R27 2.06913 -0.00003 -0.00052 0.00014 -0.00038 2.06876 R28 2.07176 -0.00003 -0.00054 0.00005 -0.00049 2.07127 R29 2.64937 0.00008 0.00037 0.00003 0.00040 2.64976 R30 2.07201 -0.00002 -0.00057 0.00024 -0.00033 2.07168 R31 2.65713 -0.00002 0.00028 -0.00034 -0.00006 2.65707 R32 2.06912 -0.00003 -0.00052 0.00018 -0.00035 2.06878 R33 2.65276 0.00000 0.00018 -0.00005 0.00013 2.65289 R34 2.06887 -0.00002 -0.00051 0.00020 -0.00031 2.06856 R35 2.65517 -0.00003 0.00027 -0.00038 -0.00010 2.65506 R36 2.06940 -0.00002 -0.00049 0.00018 -0.00031 2.06909 R37 2.06798 -0.00001 -0.00067 0.00037 -0.00030 2.06768 A1 1.78679 0.00002 0.00128 0.00090 0.00218 1.78897 A2 1.79008 -0.00006 0.00130 -0.00155 -0.00024 1.78983 A3 2.01915 0.00005 -0.00062 0.00048 -0.00014 2.01902 A4 1.78946 0.00007 0.00041 -0.00075 -0.00034 1.78912 A5 2.02264 -0.00005 -0.00092 -0.00022 -0.00115 2.02149 A6 2.02047 -0.00002 -0.00095 0.00090 -0.00005 2.02043 A7 2.05560 0.00011 -0.00035 0.00085 0.00050 2.05609 A8 2.14862 -0.00014 0.00036 -0.00115 -0.00079 2.14783 A9 2.07877 0.00002 0.00002 0.00028 0.00029 2.07906 A10 2.14721 -0.00006 0.00012 0.00042 0.00054 2.14774 A11 2.05751 0.00006 -0.00024 -0.00026 -0.00050 2.05701 A12 2.07844 0.00001 0.00012 -0.00015 -0.00003 2.07841 A13 2.05743 -0.00007 -0.00023 0.00002 -0.00020 2.05722 A14 2.14602 0.00007 0.00002 0.00023 0.00026 2.14627 A15 2.07954 -0.00001 0.00023 -0.00029 -0.00006 2.07948 A16 2.10297 0.00000 -0.00013 0.00003 -0.00010 2.10287 A17 2.07830 0.00002 -0.00008 0.00066 0.00058 2.07889 A18 2.10188 -0.00002 0.00021 -0.00069 -0.00048 2.10141 A19 2.09591 0.00001 -0.00005 0.00019 0.00014 2.09605 A20 2.08992 0.00000 0.00006 0.00009 0.00016 2.09008 A21 2.09729 -0.00001 -0.00002 -0.00028 -0.00030 2.09699 A22 2.08976 0.00000 0.00011 -0.00010 0.00001 2.08977 A23 2.09684 -0.00001 -0.00002 -0.00002 -0.00005 2.09679 A24 2.09656 0.00000 -0.00009 0.00013 0.00004 2.09659 A25 2.09917 -0.00001 -0.00014 0.00001 -0.00012 2.09905 A26 2.09700 0.00000 -0.00004 0.00006 0.00003 2.09703 A27 2.08701 0.00001 0.00017 -0.00008 0.00010 2.08711 A28 2.09887 0.00000 -0.00004 0.00018 0.00013 2.09900 A29 2.09583 0.00001 -0.00007 0.00004 -0.00002 2.09581 A30 2.08849 -0.00001 0.00011 -0.00022 -0.00011 2.08838 A31 2.09948 0.00003 0.00005 0.00014 0.00019 2.09968 A32 2.09651 -0.00002 -0.00012 -0.00009 -0.00021 2.09630 A33 2.08719 -0.00001 0.00006 -0.00004 0.00002 2.08721 A34 2.09952 -0.00001 -0.00012 0.00014 0.00002 2.09954 A35 2.08641 0.00000 0.00017 -0.00032 -0.00015 2.08625 A36 2.09726 0.00001 -0.00005 0.00018 0.00013 2.09739 A37 2.08900 -0.00001 0.00007 -0.00024 -0.00017 2.08883 A38 2.09694 0.00000 -0.00008 0.00020 0.00013 2.09707 A39 2.09723 0.00000 0.00000 0.00003 0.00003 2.09726 A40 2.09642 0.00001 -0.00004 0.00018 0.00014 2.09656 A41 2.09703 -0.00001 -0.00003 -0.00018 -0.00021 2.09683 A42 2.08967 0.00000 0.00007 0.00002 0.00009 2.08977 A43 2.10338 -0.00003 -0.00009 -0.00005 -0.00015 2.10323 A44 2.08087 0.00004 0.00001 0.00120 0.00121 2.08208 A45 2.09891 -0.00001 0.00008 -0.00114 -0.00106 2.09785 A46 2.10355 -0.00003 -0.00006 -0.00012 -0.00018 2.10337 A47 2.07894 -0.00003 -0.00007 -0.00040 -0.00046 2.07848 A48 2.10066 0.00006 0.00014 0.00051 0.00064 2.10131 A49 2.09605 0.00001 0.00001 -0.00013 -0.00012 2.09593 A50 2.08958 0.00001 0.00010 0.00004 0.00014 2.08972 A51 2.09750 -0.00001 -0.00011 0.00009 -0.00002 2.09749 A52 2.08895 0.00002 0.00008 0.00024 0.00032 2.08927 A53 2.09716 0.00000 0.00001 -0.00011 -0.00010 2.09706 A54 2.09704 -0.00002 -0.00009 -0.00012 -0.00022 2.09682 A55 2.09983 -0.00004 -0.00019 -0.00008 -0.00026 2.09956 A56 2.09705 0.00001 -0.00001 0.00003 0.00001 2.09706 A57 2.08631 0.00003 0.00020 0.00005 0.00025 2.08656 A58 2.09906 0.00002 0.00013 -0.00015 -0.00002 2.09905 A59 2.09653 -0.00002 0.00002 -0.00009 -0.00007 2.09646 A60 2.08759 0.00000 -0.00016 0.00024 0.00009 2.08768 D1 -1.51338 -0.00002 -0.00259 -0.03214 -0.03473 -1.54811 D2 1.60614 -0.00003 -0.00097 -0.03368 -0.03465 1.57149 D3 2.91893 -0.00008 -0.00380 -0.03115 -0.03495 2.88398 D4 -0.24474 -0.00009 -0.00218 -0.03269 -0.03487 -0.27960 D5 0.70290 -0.00003 -0.00318 -0.03143 -0.03461 0.66828 D6 -2.46077 -0.00005 -0.00156 -0.03297 -0.03453 -2.49530 D7 -0.17708 0.00007 -0.00413 0.01324 0.00911 -0.16797 D8 2.97262 0.00006 -0.00476 0.01267 0.00792 2.98054 D9 1.67427 0.00003 -0.00224 0.01164 0.00940 1.68367 D10 -1.45921 0.00002 -0.00286 0.01107 0.00820 -1.45101 D11 -2.39112 0.00002 -0.00374 0.01207 0.00834 -2.38278 D12 0.75858 0.00001 -0.00436 0.01151 0.00714 0.76573 D13 -1.53055 0.00002 -0.00591 0.02140 0.01548 -1.51506 D14 1.58931 0.00004 -0.00399 0.01898 0.01499 1.60430 D15 2.90382 0.00000 -0.00780 0.02112 0.01333 2.91715 D16 -0.25950 0.00002 -0.00587 0.01870 0.01283 -0.24667 D17 0.68464 0.00002 -0.00632 0.02141 0.01509 0.69973 D18 -2.47868 0.00004 -0.00439 0.01899 0.01459 -2.46409 D19 3.10302 0.00000 0.00066 0.00146 0.00212 3.10514 D20 -0.04670 0.00000 0.00150 0.00031 0.00181 -0.04490 D21 -0.01741 0.00002 -0.00090 0.00296 0.00205 -0.01535 D22 3.11605 0.00002 -0.00006 0.00181 0.00174 3.11780 D23 -3.11332 0.00001 -0.00118 -0.00024 -0.00142 -3.11473 D24 0.02646 0.00001 0.00059 0.00006 0.00065 0.02711 D25 0.00592 -0.00001 0.00046 -0.00180 -0.00133 0.00459 D26 -3.13748 0.00000 0.00223 -0.00150 0.00073 -3.13675 D27 -3.13132 -0.00001 0.00013 -0.00001 0.00012 -3.13120 D28 0.01117 0.00002 0.00123 -0.00230 -0.00107 0.01009 D29 0.00207 0.00000 0.00076 0.00056 0.00132 0.00339 D30 -3.13863 0.00003 0.00185 -0.00172 0.00013 -3.13850 D31 3.11908 -0.00001 -0.00004 0.00099 0.00094 3.12002 D32 -0.03007 0.00001 0.00008 0.00144 0.00152 -0.02855 D33 -0.01473 -0.00002 -0.00064 0.00044 -0.00021 -0.01494 D34 3.11930 0.00000 -0.00052 0.00090 0.00037 3.11967 D35 3.10375 0.00002 0.00115 -0.00097 0.00018 3.10393 D36 -0.04594 0.00001 0.00154 -0.00092 0.00062 -0.04531 D37 -0.01696 0.00000 -0.00070 0.00135 0.00065 -0.01631 D38 3.11653 -0.00001 -0.00031 0.00140 0.00110 3.11763 D39 -3.11496 -0.00002 -0.00134 0.00087 -0.00047 -3.11543 D40 0.02517 0.00000 0.00034 0.00121 0.00155 0.02672 D41 0.00464 0.00000 0.00061 -0.00158 -0.00097 0.00367 D42 -3.13842 0.00002 0.00228 -0.00124 0.00105 -3.13738 D43 0.01674 0.00000 0.00075 -0.00057 0.00018 0.01692 D44 -3.13765 0.00000 0.00035 0.00029 0.00064 -3.13701 D45 -3.11664 0.00001 0.00035 -0.00063 -0.00028 -3.11692 D46 0.01216 0.00000 -0.00005 0.00023 0.00018 0.01234 D47 -0.00404 0.00000 -0.00069 0.00000 -0.00068 -0.00472 D48 3.12924 -0.00001 -0.00090 0.00038 -0.00052 3.12872 D49 -3.13278 0.00000 -0.00029 -0.00086 -0.00115 -3.13394 D50 0.00050 -0.00001 -0.00051 -0.00048 -0.00099 -0.00049 D51 -0.00825 0.00000 0.00059 -0.00023 0.00036 -0.00788 D52 3.13620 -0.00001 -0.00113 0.00050 -0.00063 3.13556 D53 -3.14153 0.00001 0.00080 -0.00061 0.00020 -3.14133 D54 0.00291 0.00000 -0.00092 0.00012 -0.00079 0.00212 D55 0.00791 0.00000 -0.00056 0.00103 0.00047 0.00838 D56 -3.13222 -0.00002 -0.00223 0.00069 -0.00154 -3.13376 D57 -3.13651 0.00001 0.00116 0.00030 0.00146 -3.13505 D58 0.00654 -0.00001 -0.00051 -0.00004 -0.00055 0.00599 D59 0.00884 0.00001 -0.00009 -0.00030 -0.00040 0.00844 D60 -3.13511 0.00002 0.00050 -0.00130 -0.00080 -3.13591 D61 -3.13364 -0.00002 -0.00118 0.00197 0.00078 -3.13286 D62 0.00560 -0.00001 -0.00060 0.00097 0.00038 0.00598 D63 -0.00715 0.00001 -0.00069 -0.00095 -0.00164 -0.00879 D64 3.14121 0.00000 0.00054 -0.00037 0.00017 3.14138 D65 3.13681 -0.00001 -0.00128 0.00005 -0.00123 3.13557 D66 0.00198 -0.00001 -0.00005 0.00063 0.00058 0.00256 D67 -0.00548 -0.00002 0.00081 0.00194 0.00275 -0.00273 D68 -3.13553 0.00000 0.00053 -0.00042 0.00010 -3.13542 D69 3.12934 -0.00002 -0.00042 0.00137 0.00094 3.13028 D70 -0.00071 0.00000 -0.00070 -0.00100 -0.00171 -0.00241 D71 0.01652 0.00003 -0.00014 -0.00169 -0.00183 0.01469 D72 -3.11743 0.00001 -0.00026 -0.00217 -0.00243 -3.11986 D73 -3.13657 0.00001 0.00014 0.00066 0.00080 -3.13577 D74 0.01266 -0.00001 0.00002 0.00019 0.00021 0.01287 D75 0.01525 -0.00001 0.00124 -0.00215 -0.00090 0.01435 D76 -3.13639 0.00000 0.00048 -0.00111 -0.00063 -3.13701 D77 -3.11811 -0.00001 0.00040 -0.00098 -0.00058 -3.11869 D78 0.01344 -0.00001 -0.00036 0.00006 -0.00030 0.01313 D79 -0.00144 -0.00001 -0.00114 0.00015 -0.00098 -0.00242 D80 3.13127 0.00000 -0.00096 0.00083 -0.00013 3.13114 D81 -3.13294 -0.00001 -0.00037 -0.00089 -0.00127 -3.13421 D82 -0.00024 -0.00001 -0.00019 -0.00022 -0.00041 -0.00064 D83 -0.01001 0.00002 0.00070 0.00100 0.00170 -0.00831 D84 3.13457 0.00000 -0.00070 0.00031 -0.00040 3.13417 D85 3.14047 0.00001 0.00052 0.00032 0.00085 3.14131 D86 0.00187 0.00000 -0.00089 -0.00037 -0.00126 0.00061 D87 0.00773 -0.00001 -0.00037 -0.00016 -0.00054 0.00719 D88 -3.13206 -0.00001 -0.00213 -0.00046 -0.00259 -3.13465 D89 -3.13684 0.00001 0.00103 0.00053 0.00155 -3.13528 D90 0.00656 0.00000 -0.00073 0.00023 -0.00050 0.00606 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.102835 0.001800 NO RMS Displacement 0.024907 0.001200 NO Predicted change in Energy=-8.928999D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 23 19:57:35 2014, MaxMem= 1336934400 cpu: 3.4 (Enter /prod/G09/g09d1/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.264216 0.014826 -0.342362 2 6 0 -0.438110 -0.343565 -0.989270 3 6 0 1.468518 -1.268218 0.983705 4 6 0 1.003987 1.568937 0.638594 5 6 0 1.086203 2.801372 -0.043884 6 6 0 0.854355 4.006719 0.633951 7 6 0 0.557164 3.996906 2.008172 8 6 0 0.488011 2.775657 2.696859 9 6 0 0.705041 1.565627 2.016424 10 1 0 1.341026 2.804626 -1.110142 11 1 0 0.917057 4.955704 0.091722 12 1 0 0.387932 4.938263 2.540614 13 1 0 0.262669 2.760448 3.768201 14 1 0 0.641431 0.618865 2.561638 15 6 0 0.410730 -2.083618 1.434049 16 6 0 0.627576 -3.028924 2.451108 17 6 0 1.896927 -3.162500 3.034537 18 6 0 2.956812 -2.352197 2.589317 19 6 0 2.746228 -1.418171 1.565388 20 1 0 -0.585426 -1.983566 0.993020 21 1 0 -0.201843 -3.659517 2.787615 22 1 0 2.063188 -3.899422 3.826703 23 1 0 3.951443 -2.454131 3.035155 24 1 0 3.576115 -0.800380 1.203472 25 6 0 -0.560230 -1.280387 -2.037669 26 6 0 -1.822875 -1.626345 -2.539852 27 6 0 -2.979949 -1.026901 -2.011790 28 6 0 -2.865053 -0.083581 -0.978478 29 6 0 -1.601802 0.254943 -0.465042 30 1 0 -3.965458 -1.288925 -2.409709 31 1 0 -1.525687 0.986748 0.344817 32 46 0 2.839116 0.092892 -1.832460 33 1 0 0.346629 -1.728628 -2.460194 34 1 0 -1.903022 -2.357771 -3.350450 35 1 0 -3.760723 0.392864 -0.566638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.856030 0.000000 3 C 1.856447 2.895314 0.000000 4 C 1.856140 2.896075 2.895572 0.000000 5 C 2.808134 3.620485 4.214696 1.411181 0.000000 6 C 4.129937 4.819780 5.322074 2.442374 1.402168 7 C 4.677809 5.367953 5.440738 2.823195 2.433130 8 C 4.178702 4.916787 4.499913 2.441077 2.805382 9 C 2.877765 3.739787 3.111283 1.409892 2.432533 10 H 2.894542 3.618155 4.581322 2.167626 1.096290 11 H 4.972044 5.575597 6.311651 3.431737 2.165213 12 H 5.772318 6.406258 6.489379 3.917852 3.425422 13 H 5.043636 5.723593 5.043573 3.429823 3.900241 14 H 3.030832 3.834140 2.595192 2.175358 3.427813 15 C 2.878810 3.101740 1.409469 3.784952 5.148172 16 C 4.180096 4.492555 2.441422 4.956533 6.358276 17 C 4.679655 5.439652 2.824491 5.378139 6.760304 18 C 4.130669 5.326010 2.442953 4.795220 6.082121 19 C 2.808799 4.221500 1.411873 3.580107 4.811443 20 H 3.032819 2.576971 2.174970 3.907957 5.173504 21 H 5.044491 5.031523 3.429651 5.780056 7.170742 22 H 5.774150 6.488006 3.919121 6.417858 7.799782 23 H 4.972380 6.318122 3.432165 5.533180 6.731300 24 H 2.898110 4.596825 2.170054 3.542399 4.552821 25 C 2.807177 1.411272 3.639322 4.210440 4.831839 26 C 4.129471 2.442827 4.834974 5.320103 5.856387 27 C 4.678153 2.823728 5.368433 5.443773 5.921310 28 C 4.179138 2.440853 4.902384 4.507240 4.980848 29 C 2.878674 1.409683 3.720987 3.120053 3.726532 30 H 5.772623 3.918359 6.406542 6.492681 6.917147 31 H 3.033217 2.175395 3.802408 2.612374 3.204046 32 Pd 2.169515 3.411990 3.414959 3.413579 3.688845 33 H 2.892544 2.167448 3.651172 4.572586 5.187140 34 H 4.970835 3.431933 5.598152 6.307314 6.818034 35 H 5.044127 3.429388 5.701553 5.053533 5.437543 6 7 8 9 10 6 C 0.000000 7 C 1.406023 0.000000 8 C 2.430084 1.403752 0.000000 9 C 2.809351 2.435786 1.405086 0.000000 10 H 2.173416 3.429264 3.901504 3.422720 0.000000 11 H 1.094768 2.172923 3.423948 3.904107 2.500273 12 H 2.172715 1.094663 2.170551 3.427828 4.334607 13 H 3.424442 2.171004 1.094890 2.166105 4.996302 14 H 3.903699 3.424119 2.166466 1.094378 4.330006 15 C 6.158665 6.109324 5.021277 3.707124 5.588675 16 C 7.270059 7.040131 5.811457 4.615718 6.871814 17 C 7.632002 7.355643 6.112347 4.981198 7.286562 18 C 6.977076 6.812280 5.692226 4.555000 6.549014 19 C 5.820325 5.857570 4.895709 3.643203 5.192790 20 H 6.171338 6.172689 5.167740 3.912727 5.573266 21 H 8.032745 7.733333 6.472682 5.359040 7.704421 22 H 8.611736 8.241794 6.950858 5.915103 8.356927 23 H 7.556474 7.361502 6.281759 5.266440 7.186953 24 H 5.553424 5.724994 4.955263 3.808141 4.831615 25 C 6.090328 6.742939 6.321872 5.112375 4.600262 26 C 6.998000 7.613808 7.220870 6.110540 5.629196 27 C 6.858511 7.342336 6.975498 6.043746 5.845032 28 C 5.758861 6.105901 5.738152 4.943167 5.103938 29 C 4.616960 4.977973 4.551806 3.632780 3.946806 30 H 7.780637 8.240861 7.901345 7.039367 6.826772 31 H 3.855959 4.020705 3.575930 2.847020 3.693187 32 Pd 5.033935 5.932882 5.765385 4.640812 3.181120 33 H 6.536492 7.265836 6.848633 5.569622 4.833411 34 H 7.999082 8.668868 8.284870 7.141315 6.495627 35 H 5.983336 6.185702 5.863434 5.290617 5.669201 11 12 13 14 15 11 H 0.000000 12 H 2.505464 0.000000 13 H 4.331728 2.503106 0.000000 14 H 4.998462 4.326882 2.487093 0.000000 15 C 7.184028 7.108574 5.379141 2.937362 0.000000 16 C 8.330953 7.971293 5.948505 3.649489 1.405359 17 C 8.690543 8.254901 6.187921 4.012309 2.436047 18 C 7.987740 7.729963 5.898077 3.766824 2.808792 19 C 6.792926 6.849590 5.336788 3.093897 2.431999 20 H 7.157043 7.159203 5.561165 3.276948 1.094004 21 H 9.096253 8.621524 6.511011 4.366547 2.165836 22 H 9.678686 9.086539 6.899214 4.902724 3.428200 23 H 8.530940 8.221355 6.429327 4.541333 3.903520 24 H 6.437319 6.699588 5.498750 3.531464 3.423379 25 C 6.753186 7.780186 7.121350 5.119059 3.693342 26 C 7.599723 8.590279 7.961468 6.094175 4.581483 27 C 7.443318 8.224974 7.633274 6.061285 4.948450 28 C 6.390938 6.941531 6.356265 5.032026 4.533342 29 C 5.362070 5.909865 5.260623 3.784881 3.622941 30 H 8.312130 9.068383 8.511230 7.041121 5.878523 31 H 4.667297 4.908965 4.250151 3.121864 3.789893 32 Pd 5.571691 6.972067 6.717242 4.941110 4.615662 33 H 7.177602 8.334101 7.678005 5.551255 3.910915 34 H 8.560859 9.653249 9.031144 7.091360 5.321658 35 H 6.567692 6.893984 6.370554 5.405196 5.247545 16 17 18 19 20 16 C 0.000000 17 C 1.403383 0.000000 18 C 2.429486 1.406473 0.000000 19 C 2.804944 2.433596 1.401849 0.000000 20 H 2.165680 3.423412 3.902756 3.427418 0.000000 21 H 1.094906 2.170905 3.424253 3.899819 2.485260 22 H 2.170486 1.094635 2.173384 3.425887 4.326132 23 H 3.423389 2.173206 1.094739 2.164710 4.997492 24 H 3.900883 3.428131 2.170769 1.096067 4.331586 25 C 4.961591 5.941989 5.909937 4.892204 3.111298 26 C 5.734250 6.875355 7.048450 6.145977 3.760329 27 C 6.077811 7.335537 7.627039 6.763016 3.959524 28 C 5.712755 6.946977 7.195130 6.303877 3.562787 29 C 4.925225 6.013906 6.075133 5.082058 2.858301 30 H 6.910217 8.216912 8.604570 7.801591 4.846206 31 H 5.019824 6.013746 6.023216 5.051998 3.182299 32 Pd 5.743309 5.930679 5.054149 3.719854 4.901276 33 H 5.088280 5.886550 5.718344 4.696783 3.585862 34 H 6.364939 7.473637 7.674558 6.831093 4.554319 35 H 6.330291 7.590656 7.913323 7.082781 4.261744 21 22 23 24 25 21 H 0.000000 22 H 2.503522 0.000000 23 H 4.331745 2.506178 0.000000 24 H 4.995712 4.332939 2.496162 0.000000 25 C 5.391852 6.937761 6.889587 5.276812 0.000000 26 C 5.928190 7.797525 8.068995 6.621464 1.402194 27 C 6.138634 8.232412 8.692113 7.305559 2.433098 28 C 5.836392 7.870068 8.257928 6.838374 2.804718 29 C 5.278509 7.007851 7.101337 5.541522 2.432132 30 H 6.840810 9.058262 9.678924 8.376698 3.425502 31 H 5.413650 6.991296 7.005464 5.473527 3.427572 32 Pd 6.683794 6.968986 5.605200 3.249305 3.671996 33 H 5.618599 6.869061 6.612102 4.971285 1.096285 34 H 6.501107 8.343802 8.663717 7.292778 2.165004 35 H 6.351254 8.464225 8.975288 7.641093 3.899597 26 27 28 29 30 26 C 0.000000 27 C 1.406060 0.000000 28 C 2.429845 1.403847 0.000000 29 C 2.809440 2.436153 1.404998 0.000000 30 H 2.172890 1.094634 2.170752 3.428138 0.000000 31 H 3.903574 3.423924 2.165783 1.094168 4.326498 32 Pd 5.018997 5.928542 5.770440 4.649499 6.967414 33 H 2.173374 3.429229 3.900842 3.422217 4.334742 34 H 1.094749 2.173246 3.423988 3.904175 2.506206 35 H 3.424330 2.171130 1.094914 2.165706 2.503446 31 32 33 34 35 31 H 0.000000 32 Pd 4.958933 0.000000 33 H 4.329772 3.150313 0.000000 34 H 4.998318 5.549586 2.499861 0.000000 35 H 2.485726 6.726824 4.995661 4.332050 0.000000 Symmetry turned off by external request. Stoichiometry C18H15PPd Framework group C1[X(C18H15PPd)] Deg. of freedom 99 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2189573 0.2182598 0.2097371 Leave Link 202 at Thu Jan 23 19:57:35 2014, MaxMem= 1336934400 cpu: 0.0 (Enter /prod/G09/g09d1/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 457 basis functions, 802 primitive gaussians, 479 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1720.5478758951 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0246708607 Hartrees. Nuclear repulsion after empirical dispersion term = 1720.5232050343 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 35 GePol: Total number of spheres = 35 GePol: Number of exposed spheres = 35 (100.00%) GePol: Number of points = 2796 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-08 GePol: Maximum weight of points = 0.21314 GePol: Number of points with low weight = 145 GePol: Fraction of low-weight points (<1% of avg) = 5.19% GePol: Cavity surface area = 314.575 Ang**2 GePol: Cavity volume = 294.729 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0118117958 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1720.5113932386 Hartrees. Leave Link 301 at Thu Jan 23 19:57:36 2014, MaxMem= 1336934400 cpu: 0.6 (Enter /prod/G09/g09d1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10970 LenP2D= 32756. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 1.24D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 474 474 474 474 474 MxSgAt= 35 MxSgA2= 35. Leave Link 302 at Thu Jan 23 19:57:37 2014, MaxMem= 1336934400 cpu: 4.9 (Enter /prod/G09/g09d1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 23 19:57:38 2014, MaxMem= 1336934400 cpu: 0.4 (Enter /prod/G09/g09d1/l401.exe) Initial guess from the checkpoint file: "/cescascratch/mbesora/PBEDTolPdPPh3.chk" B after Tr= 0.000234 -0.006047 0.001439 Rot= 0.999999 0.000783 0.000351 0.000783 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.60D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1163.71694356649 Leave Link 401 at Thu Jan 23 19:57:51 2014, MaxMem= 1336934400 cpu: 51.8 (Enter /prod/G09/g09d1/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 712691 IEndB= 712691 NGot= 1336934400 MDV= 1336468270 LenX= 1336468270 LenY= 1336238350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 23452848. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2781. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 2781 1663. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1404 661. E= -1163.21631190531 DIIS: error= 7.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1163.21631190531 IErMin= 1 ErrMin= 7.04D-03 ErrMax= 7.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-02 BMatP= 1.72D-02 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.04D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.318 Goal= None Shift= 0.000 GapD= 0.318 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.45D-03 MaxDP=3.56D-01 OVMax= 4.50D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.45D-03 CP: 1.00D+00 E= -1163.22764166556 Delta-E= -0.011329760254 Rises=F Damp=F DIIS: error= 3.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1163.22764166556 IErMin= 2 ErrMin= 3.14D-04 ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-05 BMatP= 1.72D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03 Coeff-Com: 0.681D-02 0.993D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.678D-02 0.993D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.60D-03 MaxDP=1.02D-01 DE=-1.13D-02 OVMax= 8.28D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.58D-03 CP: 1.00D+00 1.02D+00 E= -1163.22725435577 Delta-E= 0.000387309797 Rises=F Damp=F DIIS: error= 7.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1163.22764166556 IErMin= 2 ErrMin= 3.14D-04 ErrMax= 7.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-04 BMatP= 8.85D-05 IDIUse=3 WtCom= 2.65D-01 WtEn= 7.35D-01 Coeff-Com: 0.372D-03 0.694D+00 0.306D+00 Coeff-En: 0.000D+00 0.775D+00 0.225D+00 Coeff: 0.988D-04 0.753D+00 0.246D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=8.74D-04 MaxDP=6.36D-02 DE= 3.87D-04 OVMax= 4.66D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.54D-04 CP: 1.00D+00 9.96D-01 5.51D-01 E= -1163.22773052312 Delta-E= -0.000476167348 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1163.22773052312 IErMin= 4 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 8.85D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.236D-04 0.386D+00 0.971D-01 0.517D+00 Coeff-En: 0.000D+00 0.136D+00 0.000D+00 0.864D+00 Coeff: -0.236D-04 0.385D+00 0.970D-01 0.518D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.65D-04 MaxDP=2.20D-02 DE=-4.76D-04 OVMax= 1.04D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.12D-04 CP: 1.00D+00 9.92D-01 3.69D-01 8.53D-01 E= -1163.22774370563 Delta-E= -0.000013182518 Rises=F Damp=F DIIS: error= 7.73D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1163.22774370563 IErMin= 5 ErrMin= 7.73D-05 ErrMax= 7.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-06 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-04 0.231D+00 0.435D-01 0.412D+00 0.313D+00 Coeff: -0.272D-04 0.231D+00 0.435D-01 0.412D+00 0.313D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=1.12D-02 DE=-1.32D-05 OVMax= 6.04D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.86D-05 CP: 1.00D+00 9.93D-01 3.80D-01 8.29D-01 8.02D-01 E= -1163.22774662936 Delta-E= -0.000002923731 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1163.22774662936 IErMin= 6 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 3.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-04 0.111D+00 0.169D-01 0.223D+00 0.225D+00 0.424D+00 Coeff: -0.118D-04 0.111D+00 0.169D-01 0.223D+00 0.225D+00 0.424D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.65D-05 MaxDP=4.86D-03 DE=-2.92D-06 OVMax= 1.31D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.55D-05 CP: 1.00D+00 9.93D-01 3.78D-01 8.45D-01 8.03D-01 CP: 8.67D-01 E= -1163.22774685910 Delta-E= -0.000000229732 Rises=F Damp=F DIIS: error= 9.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1163.22774685910 IErMin= 7 ErrMin= 9.26D-06 ErrMax= 9.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 2.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-05 0.414D-01 0.517D-02 0.909D-01 0.101D+00 0.289D+00 Coeff-Com: 0.472D+00 Coeff: -0.356D-05 0.414D-01 0.517D-02 0.909D-01 0.101D+00 0.289D+00 Coeff: 0.472D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=1.93D-03 DE=-2.30D-07 OVMax= 7.22D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.10D-06 CP: 1.00D+00 9.93D-01 3.81D-01 8.53D-01 7.91D-01 CP: 9.35D-01 8.50D-01 E= -1163.22774688643 Delta-E= -0.000000027333 Rises=F Damp=F DIIS: error= 3.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1163.22774688643 IErMin= 8 ErrMin= 3.43D-06 ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-09 BMatP= 2.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-05 0.113D-01 0.101D-02 0.275D-01 0.346D-01 0.136D+00 Coeff-Com: 0.347D+00 0.442D+00 Coeff: -0.177D-05 0.113D-01 0.101D-02 0.275D-01 0.346D-01 0.136D+00 Coeff: 0.347D+00 0.442D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.92D-06 MaxDP=7.05D-04 DE=-2.73D-08 OVMax= 2.72D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.59D-06 CP: 1.00D+00 9.93D-01 3.80D-01 8.52D-01 8.02D-01 CP: 9.15D-01 8.22D-01 6.19D-01 E= -1163.22774689305 Delta-E= -0.000000006617 Rises=F Damp=F DIIS: error= 8.34D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1163.22774689305 IErMin= 9 ErrMin= 8.34D-07 ErrMax= 8.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-10 BMatP= 5.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-05 0.273D-02 0.528D-04 0.802D-02 0.117D-01 0.592D-01 Coeff-Com: 0.184D+00 0.299D+00 0.435D+00 Coeff: -0.115D-05 0.273D-02 0.528D-04 0.802D-02 0.117D-01 0.592D-01 Coeff: 0.184D+00 0.299D+00 0.435D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=1.46D-04 DE=-6.62D-09 OVMax= 7.63D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.00D-07 CP: 1.00D+00 9.93D-01 3.80D-01 8.52D-01 8.04D-01 CP: 9.18D-01 8.14D-01 6.33D-01 7.39D-01 E= -1163.22774689359 Delta-E= -0.000000000542 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1163.22774689359 IErMin=10 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-11 BMatP= 6.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-06 0.660D-03-0.601D-04 0.249D-02 0.418D-02 0.240D-01 Coeff-Com: 0.822D-01 0.144D+00 0.267D+00 0.476D+00 Coeff: -0.569D-06 0.660D-03-0.601D-04 0.249D-02 0.418D-02 0.240D-01 Coeff: 0.822D-01 0.144D+00 0.267D+00 0.476D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.96D-07 MaxDP=5.28D-05 DE=-5.42D-10 OVMax= 2.41D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.09D-07 CP: 1.00D+00 9.93D-01 3.80D-01 8.52D-01 8.04D-01 CP: 9.21D-01 8.21D-01 6.25D-01 6.97D-01 6.98D-01 E= -1163.22774689378 Delta-E= -0.000000000192 Rises=F Damp=F DIIS: error= 8.07D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1163.22774689378 IErMin=11 ErrMin= 8.07D-08 ErrMax= 8.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-12 BMatP= 4.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-06 0.141D-04-0.436D-04 0.376D-03 0.940D-03 0.638D-02 Coeff-Com: 0.252D-01 0.472D-01 0.106D+00 0.309D+00 0.505D+00 Coeff: -0.166D-06 0.141D-04-0.436D-04 0.376D-03 0.940D-03 0.638D-02 Coeff: 0.252D-01 0.472D-01 0.106D+00 0.309D+00 0.505D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=1.66D-05 DE=-1.92D-10 OVMax= 9.46D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 8.03D-08 CP: 1.00D+00 9.93D-01 3.80D-01 8.52D-01 8.04D-01 CP: 9.21D-01 8.21D-01 6.29D-01 6.99D-01 7.56D-01 CP: 7.89D-01 E= -1163.22774689369 Delta-E= 0.000000000090 Rises=F Damp=F DIIS: error= 2.95D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1163.22774689378 IErMin=12 ErrMin= 2.95D-08 ErrMax= 2.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 6.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-07-0.886D-04-0.229D-04-0.959D-04 0.778D-04 0.958D-03 Coeff-Com: 0.570D-02 0.121D-01 0.354D-01 0.144D+00 0.347D+00 0.455D+00 Coeff: -0.188D-07-0.886D-04-0.229D-04-0.959D-04 0.778D-04 0.958D-03 Coeff: 0.570D-02 0.121D-01 0.354D-01 0.144D+00 0.347D+00 0.455D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.19D-08 MaxDP=5.04D-06 DE= 9.00D-11 OVMax= 3.00D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 2.83D-08 CP: 1.00D+00 9.93D-01 3.80D-01 8.52D-01 8.04D-01 CP: 9.21D-01 8.21D-01 6.30D-01 7.09D-01 7.37D-01 CP: 7.80D-01 6.29D-01 E= -1163.22774689365 Delta-E= 0.000000000042 Rises=F Damp=F DIIS: error= 4.32D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1163.22774689378 IErMin=13 ErrMin= 4.32D-09 ErrMax= 4.32D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-14 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-08-0.492D-04-0.100D-04-0.741D-04-0.136D-04 0.133D-03 Coeff-Com: 0.158D-02 0.381D-02 0.131D-01 0.601D-01 0.158D+00 0.240D+00 Coeff-Com: 0.524D+00 Coeff: -0.335D-08-0.492D-04-0.100D-04-0.741D-04-0.136D-04 0.133D-03 Coeff: 0.158D-02 0.381D-02 0.131D-01 0.601D-01 0.158D+00 0.240D+00 Coeff: 0.524D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=1.17D-06 DE= 4.23D-11 OVMax= 6.04D-08 Cycle 14 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 9.93D-01 3.80D-01 8.52D-01 8.04D-01 CP: 9.21D-01 8.21D-01 6.30D-01 7.09D-01 7.42D-01 CP: 7.86D-01 5.98D-01 9.22D-01 E= -1163.22774689363 Delta-E= 0.000000000019 Rises=F Damp=F DIIS: error= 1.62D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -1163.22774689378 IErMin=14 ErrMin= 1.62D-09 ErrMax= 1.62D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-15 BMatP= 3.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-09-0.176D-04-0.319D-05-0.300D-04-0.178D-04-0.326D-04 Coeff-Com: 0.220D-03 0.792D-03 0.331D-02 0.172D-01 0.484D-01 0.822D-01 Coeff-Com: 0.303D+00 0.545D+00 Coeff: -0.536D-09-0.176D-04-0.319D-05-0.300D-04-0.178D-04-0.326D-04 Coeff: 0.220D-03 0.792D-03 0.331D-02 0.172D-01 0.484D-01 0.822D-01 Coeff: 0.303D+00 0.545D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=5.32D-07 DE= 1.91D-11 OVMax= 1.95D-08 Error on total polarization charges = 0.05861 SCF Done: E(RPBE-PBE) = -1163.22774689 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0792 KE= 1.077904530409D+03 PE=-6.137065479060D+03 EE= 2.175421808519D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -7.41 (included in total energy above) Leave Link 502 at Thu Jan 23 20:04:14 2014, MaxMem= 1336934400 cpu: 1462.9 (Enter /prod/G09/g09d1/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10970 LenP2D= 32756. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 197 Leave Link 701 at Thu Jan 23 20:04:28 2014, MaxMem= 1336934400 cpu: 48.3 (Enter /prod/G09/g09d1/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jan 23 20:04:28 2014, MaxMem= 1336934400 cpu: 0.1 (Enter /prod/G09/g09d1/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Thu Jan 23 20:06:23 2014, MaxMem= 1336934400 cpu: 455.9 (Enter /prod/G09/g09d1/l716.exe) Dipole =-3.53725508D-01-9.25120060D-03 3.16827101D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000084037 -0.000008114 0.000138664 2 6 0.000012014 -0.000112670 -0.000201924 3 6 0.000167103 0.000016610 0.000031111 4 6 -0.000263347 0.000010355 0.000021864 5 6 -0.000095199 0.000051426 0.000149486 6 6 -0.000030224 -0.000155474 0.000041315 7 6 -0.000032817 -0.000082925 -0.000050156 8 6 0.000103343 -0.000022759 -0.000104019 9 6 0.000118961 0.000111364 -0.000002669 10 1 0.000035182 0.000026892 -0.000092390 11 1 0.000023107 0.000081721 -0.000036922 12 1 -0.000020318 0.000073056 0.000049212 13 1 -0.000050336 -0.000015638 0.000079407 14 1 -0.000028864 -0.000023933 0.000024177 15 6 0.000082170 -0.000003904 0.000134240 16 6 0.000014785 0.000116184 -0.000046682 17 6 0.000146191 -0.000035153 -0.000275047 18 6 -0.000274875 0.000139557 0.000191269 19 6 -0.000086795 -0.000193586 0.000058790 20 1 -0.000116111 -0.000060948 -0.000095509 21 1 -0.000056423 -0.000063414 0.000015613 22 1 0.000028868 -0.000054821 0.000064169 23 1 0.000108284 -0.000028351 0.000013008 24 1 0.000043641 0.000083830 -0.000116702 25 6 -0.000156771 0.000111512 0.000053426 26 6 -0.000107301 0.000097580 0.000147132 27 6 0.000202633 -0.000057539 -0.000014247 28 6 0.000102525 0.000040415 0.000028616 29 6 -0.000067744 -0.000047827 -0.000117247 30 1 -0.000082470 -0.000007087 -0.000050570 31 1 0.000036748 0.000034396 0.000138529 32 46 0.000295848 0.000060460 -0.000168926 33 1 0.000118874 -0.000032874 0.000013456 34 1 -0.000009982 -0.000045833 -0.000073357 35 1 -0.000076663 -0.000002508 0.000052885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295848 RMS 0.000101254 Leave Link 716 at Thu Jan 23 20:06:29 2014, MaxMem= 1336934400 cpu: 16.2 (Enter /prod/G09/g09d1/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332980 RMS 0.000070775 Search for a local minimum. Step number 6 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .70775D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.15D-05 DEPred=-8.93D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 9.50D-02 DXNew= 8.4853D-01 2.8490D-01 Trust test= 1.29D+00 RLast= 9.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00052 0.00319 0.00477 0.01322 0.01373 Eigenvalues --- 0.01401 0.01920 0.01940 0.01947 0.01970 Eigenvalues --- 0.01973 0.01977 0.01980 0.01982 0.01987 Eigenvalues --- 0.01990 0.01991 0.01991 0.01992 0.01993 Eigenvalues --- 0.01997 0.02000 0.02001 0.02001 0.02005 Eigenvalues --- 0.02009 0.02010 0.02011 0.02381 0.02488 Eigenvalues --- 0.07603 0.07679 0.10021 0.15813 0.15990 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16067 0.16190 0.17636 0.19332 Eigenvalues --- 0.21928 0.21982 0.21999 0.22002 0.22010 Eigenvalues --- 0.22054 0.22141 0.22180 0.22587 0.23059 Eigenvalues --- 0.23471 0.23498 0.23589 0.24992 0.25188 Eigenvalues --- 0.28571 0.34466 0.34479 0.34516 0.34609 Eigenvalues --- 0.34612 0.34618 0.34621 0.34623 0.34628 Eigenvalues --- 0.34635 0.34637 0.34711 0.34768 0.34905 Eigenvalues --- 0.36641 0.40415 0.40433 0.40472 0.40506 Eigenvalues --- 0.40569 0.40727 0.43720 0.43986 0.44087 Eigenvalues --- 0.44111 0.44128 0.44401 0.44476 0.44668 Eigenvalues --- 0.44694 0.44729 0.45121 0.46481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.46739706D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.14D-05 SmlDif= 1.00D-05 RMS Error= 0.4190420748D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.19419 -2.67829 1.17299 0.09680 0.21431 Iteration 1 RMS(Cart)= 0.03827981 RMS(Int)= 0.00037614 Iteration 2 RMS(Cart)= 0.00063024 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000149 ITry= 1 IFail=0 DXMaxC= 1.41D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50739 0.00005 0.00016 0.00032 0.00048 3.50787 R2 3.50818 0.00008 -0.00031 0.00021 -0.00010 3.50808 R3 3.50760 0.00007 0.00013 0.00003 0.00016 3.50776 R4 4.09979 0.00033 -0.00120 0.00035 -0.00085 4.09894 R5 2.66692 -0.00012 -0.00040 -0.00034 -0.00074 2.66618 R6 2.66391 0.00001 0.00018 0.00019 0.00036 2.66428 R7 2.66351 0.00007 -0.00033 0.00003 -0.00030 2.66321 R8 2.66805 -0.00008 0.00021 0.00028 0.00049 2.66854 R9 2.66675 0.00000 0.00003 0.00024 0.00027 2.66702 R10 2.66431 -0.00003 0.00005 -0.00010 -0.00004 2.66427 R11 2.64971 -0.00010 -0.00012 -0.00023 -0.00036 2.64936 R12 2.07169 0.00011 -0.00012 0.00005 -0.00007 2.07162 R13 2.65700 -0.00004 0.00001 0.00018 0.00018 2.65718 R14 2.06881 0.00010 -0.00005 0.00011 0.00006 2.06887 R15 2.65271 -0.00002 -0.00017 -0.00007 -0.00023 2.65247 R16 2.06861 0.00009 -0.00004 0.00008 0.00004 2.06865 R17 2.65523 -0.00004 0.00009 0.00009 0.00018 2.65541 R18 2.06904 0.00008 -0.00004 0.00008 0.00004 2.06908 R19 2.06807 0.00003 0.00010 -0.00004 0.00005 2.06813 R20 2.65574 -0.00006 0.00009 0.00021 0.00030 2.65605 R21 2.06737 0.00014 -0.00003 -0.00014 -0.00017 2.06720 R22 2.65201 0.00002 -0.00030 -0.00005 -0.00035 2.65166 R23 2.06907 0.00009 -0.00002 0.00006 0.00003 2.06911 R24 2.65785 -0.00011 0.00024 0.00002 0.00026 2.65811 R25 2.06856 0.00009 -0.00005 0.00007 0.00002 2.06858 R26 2.64911 0.00000 -0.00009 -0.00021 -0.00030 2.64881 R27 2.06876 0.00010 -0.00007 0.00012 0.00005 2.06881 R28 2.07127 0.00011 -0.00011 0.00006 -0.00005 2.07121 R29 2.64976 0.00004 0.00021 0.00028 0.00049 2.65025 R30 2.07168 0.00010 -0.00004 0.00016 0.00013 2.07180 R31 2.65707 -0.00010 -0.00015 -0.00026 -0.00041 2.65666 R32 2.06878 0.00008 -0.00007 0.00009 0.00002 2.06880 R33 2.65289 0.00002 -0.00004 0.00028 0.00024 2.65312 R34 2.06856 0.00010 -0.00003 0.00012 0.00009 2.06865 R35 2.65506 -0.00009 -0.00018 -0.00023 -0.00040 2.65466 R36 2.06909 0.00008 -0.00003 0.00008 0.00004 2.06913 R37 2.06768 0.00013 0.00002 0.00020 0.00021 2.06789 A1 1.78897 -0.00010 0.00060 0.00247 0.00308 1.79205 A2 1.78983 -0.00020 -0.00064 -0.00205 -0.00269 1.78714 A3 2.01902 0.00020 0.00040 0.00126 0.00166 2.02068 A4 1.78912 0.00017 0.00021 -0.00053 -0.00031 1.78881 A5 2.02149 -0.00002 -0.00041 -0.00057 -0.00099 2.02050 A6 2.02043 -0.00007 -0.00014 -0.00060 -0.00074 2.01969 A7 2.05609 0.00032 0.00068 0.00178 0.00246 2.05856 A8 2.14783 -0.00033 -0.00085 -0.00195 -0.00279 2.14504 A9 2.07906 0.00001 0.00013 0.00020 0.00032 2.07938 A10 2.14774 -0.00009 -0.00014 0.00131 0.00116 2.14891 A11 2.05701 0.00011 0.00020 -0.00096 -0.00076 2.05625 A12 2.07841 -0.00002 -0.00005 -0.00034 -0.00039 2.07802 A13 2.05722 -0.00012 -0.00030 -0.00040 -0.00070 2.05652 A14 2.14627 0.00015 0.00040 0.00063 0.00104 2.14731 A15 2.07948 -0.00003 -0.00009 -0.00020 -0.00029 2.07919 A16 2.10287 0.00003 -0.00001 0.00010 0.00009 2.10296 A17 2.07889 0.00000 0.00030 0.00061 0.00091 2.07980 A18 2.10141 -0.00004 -0.00029 -0.00071 -0.00100 2.10041 A19 2.09605 0.00000 0.00009 0.00010 0.00019 2.09624 A20 2.09008 -0.00001 0.00007 -0.00003 0.00004 2.09011 A21 2.09699 0.00001 -0.00016 -0.00007 -0.00023 2.09676 A22 2.08977 -0.00002 -0.00001 -0.00018 -0.00019 2.08958 A23 2.09679 0.00000 -0.00004 0.00001 -0.00003 2.09676 A24 2.09659 0.00002 0.00004 0.00017 0.00022 2.09681 A25 2.09905 0.00002 -0.00004 0.00008 0.00004 2.09909 A26 2.09703 0.00000 -0.00001 0.00007 0.00007 2.09709 A27 2.08711 -0.00001 0.00005 -0.00016 -0.00011 2.08700 A28 2.09900 0.00000 0.00006 0.00010 0.00016 2.09916 A29 2.09581 0.00002 0.00007 -0.00002 0.00005 2.09586 A30 2.08838 -0.00001 -0.00014 -0.00008 -0.00021 2.08816 A31 2.09968 0.00000 0.00018 0.00000 0.00018 2.09986 A32 2.09630 0.00003 -0.00015 0.00044 0.00029 2.09659 A33 2.08721 -0.00003 -0.00004 -0.00044 -0.00048 2.08673 A34 2.09954 -0.00001 -0.00004 0.00019 0.00015 2.09969 A35 2.08625 0.00001 -0.00005 -0.00025 -0.00030 2.08596 A36 2.09739 0.00001 0.00009 0.00006 0.00015 2.09753 A37 2.08883 0.00001 -0.00009 -0.00015 -0.00024 2.08858 A38 2.09707 0.00000 0.00007 0.00023 0.00029 2.09736 A39 2.09726 -0.00001 0.00002 -0.00007 -0.00005 2.09721 A40 2.09656 0.00001 0.00012 -0.00003 0.00010 2.09666 A41 2.09683 -0.00001 -0.00015 -0.00003 -0.00018 2.09665 A42 2.08977 -0.00001 0.00002 0.00006 0.00008 2.08984 A43 2.10323 0.00001 -0.00015 0.00033 0.00018 2.10342 A44 2.08208 -0.00009 0.00060 0.00004 0.00064 2.08272 A45 2.09785 0.00008 -0.00044 -0.00037 -0.00082 2.09703 A46 2.10337 -0.00004 -0.00017 -0.00014 -0.00031 2.10306 A47 2.07848 -0.00003 -0.00037 -0.00047 -0.00084 2.07764 A48 2.10131 0.00008 0.00055 0.00061 0.00116 2.10246 A49 2.09593 0.00002 0.00002 -0.00009 -0.00007 2.09586 A50 2.08972 0.00000 0.00007 0.00010 0.00017 2.08990 A51 2.09749 -0.00002 -0.00009 -0.00002 -0.00011 2.09738 A52 2.08927 0.00002 0.00019 0.00027 0.00046 2.08974 A53 2.09706 0.00000 -0.00002 -0.00013 -0.00015 2.09692 A54 2.09682 -0.00002 -0.00017 -0.00014 -0.00031 2.09651 A55 2.09956 -0.00005 -0.00024 -0.00028 -0.00052 2.09904 A56 2.09706 0.00002 0.00002 0.00009 0.00012 2.09718 A57 2.08656 0.00003 0.00022 0.00018 0.00040 2.08696 A58 2.09905 0.00004 0.00010 0.00004 0.00015 2.09919 A59 2.09646 -0.00006 -0.00014 -0.00035 -0.00049 2.09597 A60 2.08768 0.00002 0.00003 0.00031 0.00034 2.08802 D1 -1.54811 0.00002 -0.01998 -0.02421 -0.04420 -1.59231 D2 1.57149 -0.00001 -0.02153 -0.02294 -0.04447 1.52701 D3 2.88398 -0.00007 -0.02020 -0.02378 -0.04398 2.84000 D4 -0.27960 -0.00010 -0.02175 -0.02251 -0.04425 -0.32386 D5 0.66828 0.00005 -0.01979 -0.02224 -0.04202 0.62626 D6 -2.49530 0.00002 -0.02133 -0.02097 -0.04230 -2.53760 D7 -0.16797 0.00017 0.01476 0.00760 0.02235 -0.14562 D8 2.98054 0.00016 0.01365 0.00597 0.01962 3.00016 D9 1.68367 -0.00003 0.01431 0.00599 0.02030 1.70397 D10 -1.45101 -0.00003 0.01321 0.00436 0.01757 -1.43344 D11 -2.38278 0.00000 0.01404 0.00444 0.01848 -2.36431 D12 0.76573 -0.00001 0.01293 0.00281 0.01574 0.78147 D13 -1.51506 -0.00004 0.01039 0.02388 0.03427 -1.48080 D14 1.60430 0.00000 0.01171 0.02521 0.03692 1.64123 D15 2.91715 0.00007 0.00987 0.02200 0.03187 2.94902 D16 -0.24667 0.00012 0.01119 0.02334 0.03453 -0.21214 D17 0.69973 0.00002 0.01032 0.02353 0.03386 0.73359 D18 -2.46409 0.00006 0.01165 0.02487 0.03651 -2.42758 D19 3.10514 -0.00002 0.00007 0.00184 0.00190 3.10704 D20 -0.04490 0.00000 0.00036 0.00237 0.00274 -0.04216 D21 -0.01535 0.00001 0.00156 0.00065 0.00221 -0.01314 D22 3.11780 0.00003 0.00186 0.00118 0.00304 3.12084 D23 -3.11473 0.00002 0.00050 -0.00193 -0.00143 -3.11616 D24 0.02711 -0.00002 0.00138 -0.00311 -0.00173 0.02538 D25 0.00459 -0.00001 -0.00105 -0.00063 -0.00168 0.00291 D26 -3.13675 -0.00004 -0.00018 -0.00181 -0.00199 -3.13874 D27 -3.13120 -0.00004 -0.00079 -0.00217 -0.00296 -3.13417 D28 0.01009 0.00003 0.00067 -0.00339 -0.00272 0.00737 D29 0.00339 -0.00003 0.00033 -0.00053 -0.00020 0.00319 D30 -3.13850 0.00003 0.00179 -0.00175 0.00004 -3.13846 D31 3.12002 -0.00001 -0.00001 0.00212 0.00211 3.12213 D32 -0.02855 0.00000 0.00108 0.00144 0.00251 -0.02604 D33 -0.01494 -0.00002 -0.00107 0.00055 -0.00052 -0.01546 D34 3.11967 -0.00001 0.00002 -0.00013 -0.00012 3.11956 D35 3.10393 0.00003 0.00110 0.00094 0.00204 3.10597 D36 -0.04531 0.00002 0.00106 0.00083 0.00188 -0.04343 D37 -0.01631 -0.00001 -0.00017 -0.00035 -0.00053 -0.01684 D38 3.11763 -0.00003 -0.00022 -0.00047 -0.00069 3.11694 D39 -3.11543 -0.00003 -0.00147 -0.00134 -0.00282 -3.11824 D40 0.02672 -0.00004 0.00022 -0.00221 -0.00200 0.02472 D41 0.00367 0.00001 -0.00014 0.00001 -0.00013 0.00354 D42 -3.13738 0.00000 0.00155 -0.00087 0.00069 -3.13669 D43 0.01692 0.00000 0.00033 0.00039 0.00072 0.01764 D44 -3.13701 -0.00002 0.00015 0.00007 0.00021 -3.13679 D45 -3.11692 0.00002 0.00038 0.00050 0.00088 -3.11604 D46 0.01234 0.00000 0.00019 0.00018 0.00037 0.01271 D47 -0.00472 0.00001 -0.00017 -0.00008 -0.00026 -0.00498 D48 3.12872 0.00000 -0.00071 0.00013 -0.00058 3.12813 D49 -3.13394 0.00003 0.00001 0.00025 0.00026 -3.13368 D50 -0.00049 0.00001 -0.00053 0.00046 -0.00007 -0.00057 D51 -0.00788 -0.00001 -0.00014 -0.00027 -0.00040 -0.00828 D52 3.13556 0.00000 -0.00085 0.00100 0.00015 3.13571 D53 -3.14133 0.00000 0.00040 -0.00048 -0.00007 -3.14140 D54 0.00212 0.00002 -0.00031 0.00079 0.00048 0.00260 D55 0.00838 0.00000 0.00029 0.00030 0.00059 0.00898 D56 -3.13376 0.00001 -0.00139 0.00117 -0.00022 -3.13397 D57 -3.13505 -0.00001 0.00100 -0.00095 0.00005 -3.13500 D58 0.00599 -0.00001 -0.00068 -0.00009 -0.00076 0.00523 D59 0.00844 0.00002 0.00027 0.00018 0.00045 0.00889 D60 -3.13591 0.00004 0.00076 -0.00046 0.00030 -3.13561 D61 -3.13286 -0.00004 -0.00118 0.00139 0.00021 -3.13265 D62 0.00598 -0.00003 -0.00069 0.00076 0.00006 0.00604 D63 -0.00879 0.00004 -0.00014 0.00015 0.00002 -0.00878 D64 3.14138 0.00000 0.00020 -0.00051 -0.00031 3.14106 D65 3.13557 0.00002 -0.00063 0.00079 0.00017 3.13574 D66 0.00256 -0.00002 -0.00029 0.00013 -0.00016 0.00240 D67 -0.00273 -0.00009 -0.00060 -0.00013 -0.00073 -0.00346 D68 -3.13542 0.00000 -0.00002 -0.00004 -0.00007 -3.13549 D69 3.13028 -0.00004 -0.00093 0.00053 -0.00040 3.12988 D70 -0.00241 0.00004 -0.00035 0.00062 0.00026 -0.00215 D71 0.01469 0.00008 0.00121 -0.00022 0.00099 0.01568 D72 -3.11986 0.00007 0.00011 0.00047 0.00058 -3.11929 D73 -3.13577 -0.00001 0.00064 -0.00031 0.00033 -3.13544 D74 0.01287 -0.00002 -0.00046 0.00038 -0.00009 0.01278 D75 0.01435 0.00000 -0.00066 0.00045 -0.00021 0.01413 D76 -3.13701 0.00000 -0.00030 -0.00058 -0.00088 -3.13790 D77 -3.11869 -0.00002 -0.00096 -0.00009 -0.00105 -3.11974 D78 0.01313 -0.00002 -0.00060 -0.00112 -0.00172 0.01142 D79 -0.00242 -0.00001 -0.00076 -0.00157 -0.00233 -0.00476 D80 3.13114 0.00000 -0.00013 -0.00072 -0.00086 3.13028 D81 -3.13421 -0.00001 -0.00113 -0.00053 -0.00166 -3.13587 D82 -0.00064 0.00000 -0.00050 0.00031 -0.00019 -0.00083 D83 -0.00831 0.00001 0.00127 0.00159 0.00286 -0.00544 D84 3.13417 0.00003 0.00016 0.00157 0.00173 3.13590 D85 3.14131 0.00001 0.00064 0.00075 0.00139 -3.14048 D86 0.00061 0.00003 -0.00047 0.00072 0.00025 0.00086 D87 0.00719 -0.00001 -0.00036 -0.00049 -0.00085 0.00635 D88 -3.13465 0.00003 -0.00122 0.00068 -0.00054 -3.13519 D89 -3.13528 -0.00002 0.00075 -0.00047 0.00028 -3.13500 D90 0.00606 0.00001 -0.00012 0.00071 0.00059 0.00665 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.141343 0.001800 NO RMS Displacement 0.038298 0.001200 NO Predicted change in Energy=-1.219836D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 23 20:07:43 2014, MaxMem= 1336934400 cpu: 219.6 (Enter /prod/G09/g09d1/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.266702 0.002423 -0.338860 2 6 0 -0.435879 -0.348173 -0.990082 3 6 0 1.463912 -1.274400 0.994194 4 6 0 1.007874 1.561923 0.634043 5 6 0 1.056348 2.788584 -0.062228 6 6 0 0.826197 3.997429 0.609537 7 6 0 0.565337 3.997925 1.991249 8 6 0 0.530471 2.783013 2.693351 9 6 0 0.745067 1.568935 2.019183 10 1 0 1.283726 2.785515 -1.134638 11 1 0 0.862300 4.941682 0.056664 12 1 0 0.398048 4.942504 2.518620 13 1 0 0.333446 2.775629 3.770364 14 1 0 0.708490 0.627120 2.575394 15 6 0 0.409594 -2.101744 1.430163 16 6 0 0.622788 -3.043768 2.451252 17 6 0 1.884690 -3.161847 3.053435 18 6 0 2.941252 -2.339070 2.623005 19 6 0 2.734842 -1.409058 1.594797 20 1 0 -0.581243 -2.014198 0.974942 21 1 0 -0.204127 -3.683787 2.775978 22 1 0 2.048168 -3.895921 3.848834 23 1 0 3.930345 -2.428794 3.083615 24 1 0 3.563173 -0.782410 1.244828 25 6 0 -0.558326 -1.246610 -2.071007 26 6 0 -1.822154 -1.581809 -2.578211 27 6 0 -2.979321 -1.009399 -2.021694 28 6 0 -2.864488 -0.105970 -0.953160 29 6 0 -1.600236 0.221637 -0.435705 30 1 0 -3.965608 -1.262206 -2.423757 31 1 0 -1.523140 0.922388 0.401229 32 46 0 2.848409 0.069553 -1.821608 33 1 0 0.349319 -1.673535 -2.513615 34 1 0 -1.903017 -2.282976 -3.415068 35 1 0 -3.760761 0.348067 -0.517922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.856283 0.000000 3 C 1.856395 2.899044 0.000000 4 C 1.856224 2.893210 2.895239 0.000000 5 C 2.807751 3.595399 4.217817 1.411326 0.000000 6 C 4.129597 4.799570 5.324174 2.442396 1.401979 7 C 4.678179 5.364637 5.440494 2.823465 2.433180 8 C 4.179475 4.930095 4.496782 2.441255 2.805315 9 C 2.878616 3.758405 3.106751 1.409869 2.432429 10 H 2.894676 3.577420 4.587734 2.168295 1.096254 11 H 4.971545 5.546486 6.315107 3.431812 2.165091 12 H 5.772707 6.402943 6.489209 3.918144 3.425421 13 H 5.044538 5.745594 5.038632 3.429934 3.900195 14 H 3.032280 3.869547 2.585853 2.175392 3.427825 15 C 2.879513 3.106030 1.409310 3.796604 5.153720 16 C 4.180745 4.497754 2.441551 4.966178 6.365680 17 C 4.679976 5.445350 2.824886 5.379244 6.767654 18 C 4.130297 5.331330 2.443170 4.786613 6.087378 19 C 2.808335 4.226174 1.412133 3.568220 4.814901 20 H 3.034425 2.580328 2.174933 3.928122 5.179203 21 H 5.045165 5.036193 3.429614 5.794333 7.178843 22 H 5.774475 6.494006 3.919528 6.419124 7.807863 23 H 4.971835 6.323599 3.432433 5.519697 6.736261 24 H 2.897898 4.601717 2.170661 3.521152 4.554621 25 C 2.809118 1.410880 3.672285 4.202158 4.788022 26 C 4.131042 2.442492 4.863621 5.311372 5.806571 27 C 4.678079 2.823215 5.376627 5.437127 5.877993 28 C 4.178019 2.440936 4.887992 4.505137 4.954306 29 C 2.876937 1.409874 3.697532 3.121372 3.712969 30 H 5.772620 3.917891 6.415779 6.485473 6.870644 31 H 3.029403 2.175364 3.754993 2.620923 3.217334 32 Pd 2.169066 3.413572 3.413470 3.412471 3.701355 33 H 2.894821 2.166628 3.702209 4.561758 5.140009 34 H 4.973251 3.431693 5.638708 6.296969 6.761663 35 H 5.042511 3.429654 5.675923 5.053745 5.419254 6 7 8 9 10 6 C 0.000000 7 C 1.406121 0.000000 8 C 2.429925 1.403629 0.000000 9 C 2.809139 2.435790 1.405183 0.000000 10 H 2.172606 3.428876 3.901397 3.422982 0.000000 11 H 1.094800 2.172897 3.423752 3.903927 2.499171 12 H 2.172803 1.094685 2.170591 3.427947 4.333973 13 H 3.424387 2.170952 1.094912 2.166144 4.996216 14 H 3.903515 3.424039 2.166444 1.094406 4.330578 15 C 6.168217 6.127401 5.046891 3.732744 5.588167 16 C 7.280916 7.056936 5.832539 4.634508 6.875753 17 C 7.638605 7.357396 6.107776 4.974809 7.298782 18 C 6.977014 6.797175 5.661497 4.523310 6.567240 19 C 5.817540 5.839469 4.862050 3.606627 5.210566 20 H 6.184988 6.204285 5.215561 3.960856 5.564682 21 H 8.047118 7.759934 6.508914 5.391178 7.704446 22 H 8.619236 8.243920 6.945985 5.908499 8.370242 23 H 7.553352 7.336161 6.234932 5.221192 7.210219 24 H 5.544502 5.691729 4.899770 3.751024 4.856730 25 C 6.049972 6.728276 6.334228 5.133788 4.530781 26 C 6.950064 7.596941 7.237118 6.136272 5.550127 27 C 6.817160 7.330867 6.995189 6.070219 5.775968 28 C 5.735944 6.105342 5.759254 4.966791 5.059773 29 C 4.608330 4.983991 4.570728 3.652688 3.921634 30 H 7.734728 8.227437 7.922330 7.067215 6.752879 31 H 3.875391 4.043369 3.596258 2.860168 3.702516 32 Pd 5.042621 5.931476 5.755046 4.628593 3.208833 33 H 6.491636 7.246098 6.856102 5.587172 4.760024 34 H 7.942892 8.647008 8.300535 7.168029 6.406660 35 H 5.969019 6.191327 5.886927 5.313182 5.636341 11 12 13 14 15 11 H 0.000000 12 H 2.505346 0.000000 13 H 4.331633 2.503274 0.000000 14 H 4.998310 4.326908 2.486906 0.000000 15 C 7.190361 7.127854 5.410279 2.974491 0.000000 16 C 8.340193 7.989717 5.974040 3.673986 1.405519 17 C 8.700178 8.256915 6.178509 3.996029 2.436132 18 C 7.994842 7.713631 5.854676 3.712921 2.808645 19 C 6.797365 6.830549 5.292580 3.035407 2.431809 20 H 7.163192 7.192889 5.620809 3.346852 1.093914 21 H 9.106626 8.651112 6.557579 4.411011 2.165809 22 H 9.689689 9.089011 6.888833 4.886133 3.428406 23 H 8.538105 8.193434 6.363594 4.469592 3.903402 24 H 6.439851 6.664474 5.428547 3.450566 3.423456 25 C 6.696276 7.764307 7.148097 5.167662 3.731798 26 C 7.530258 8.571676 7.996142 6.151680 4.617152 27 C 7.381936 8.212565 7.671297 6.116482 4.959161 28 C 6.355114 6.941504 6.390780 5.074868 4.514749 29 C 5.346525 5.916735 5.287062 3.815934 3.594299 30 H 8.243143 9.053563 8.552960 7.099877 5.890663 31 H 4.686552 4.933117 4.269952 3.129593 3.733570 32 Pd 5.586607 6.970473 6.702092 4.921764 4.608293 33 H 7.115517 8.312505 7.699592 5.596431 3.967415 34 H 8.479126 9.628661 9.067618 7.153619 5.371897 35 H 6.542487 6.901096 6.406636 5.442488 5.214257 16 17 18 19 20 16 C 0.000000 17 C 1.403197 0.000000 18 C 2.429274 1.406611 0.000000 19 C 2.804740 2.433650 1.401692 0.000000 20 H 2.165455 3.423165 3.902515 3.427366 0.000000 21 H 1.094924 2.170843 3.424189 3.899630 2.484647 22 H 2.170509 1.094646 2.173486 3.425886 4.325961 23 H 3.423158 2.173242 1.094768 2.164640 4.997281 24 H 3.900649 3.427840 2.170103 1.096038 4.332012 25 C 5.007558 5.991357 5.956028 4.930463 3.141262 26 C 5.780187 6.924785 7.093386 6.181428 3.788366 27 C 6.092708 7.351773 7.641625 6.774245 3.967395 28 C 5.690498 6.924296 7.175117 6.288292 3.545718 29 C 4.892773 5.980533 6.044671 5.057174 2.833237 30 H 6.927702 8.236155 8.621726 7.814498 4.854953 31 H 4.953584 5.943777 5.958540 4.999066 3.136854 32 Pd 5.736156 5.927625 5.056152 3.724380 4.891342 33 H 5.157736 5.963596 5.791884 4.758122 3.626573 34 H 6.432123 7.547229 7.741345 6.882748 4.592550 35 H 6.287769 7.546205 7.874205 7.052938 4.232998 21 22 23 24 25 21 H 0.000000 22 H 2.503768 0.000000 23 H 4.331686 2.506115 0.000000 24 H 4.995494 4.332441 2.495302 0.000000 25 C 5.436778 6.989791 6.936559 5.310085 0.000000 26 C 5.975254 7.851205 8.115719 6.652549 1.402453 27 C 6.153999 8.250500 8.707602 7.316141 2.433088 28 C 5.812466 7.845831 8.237767 6.826679 2.805179 29 C 5.245604 6.972978 7.070907 5.522056 2.432188 30 H 6.859303 9.080053 9.697327 8.388758 3.425529 31 H 5.347530 6.917827 6.940181 5.430339 3.427443 32 Pd 6.674078 6.965578 5.610127 3.261864 3.660645 33 H 5.685702 6.950241 6.687537 5.024824 1.096351 34 H 6.570962 8.424828 8.733971 7.337954 2.165352 35 H 6.305178 8.415679 8.935051 7.617433 3.900085 26 27 28 29 30 26 C 0.000000 27 C 1.405845 0.000000 28 C 2.430093 1.403972 0.000000 29 C 2.809270 2.435710 1.404784 0.000000 30 H 2.172648 1.094682 2.170715 3.427700 0.000000 31 H 3.903520 3.423860 2.165895 1.094282 4.326505 32 Pd 5.011347 5.930144 5.781194 4.662006 6.969002 33 H 2.174369 3.429710 3.901389 3.422011 4.335419 34 H 1.094762 2.172997 3.424145 3.904019 2.505783 35 H 3.424531 2.171335 1.094937 2.165782 2.503428 31 32 33 34 35 31 H 0.000000 32 Pd 4.977828 0.000000 33 H 4.329115 3.124529 0.000000 34 H 4.998278 5.536204 2.501410 0.000000 35 H 2.486288 6.742277 4.996242 4.332096 0.000000 Symmetry turned off by external request. Stoichiometry C18H15PPd Framework group C1[X(C18H15PPd)] Deg. of freedom 99 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2191576 0.2182190 0.2095610 Leave Link 202 at Thu Jan 23 20:07:44 2014, MaxMem= 1336934400 cpu: 0.3 (Enter /prod/G09/g09d1/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 457 basis functions, 802 primitive gaussians, 479 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1720.4945480542 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0246673587 Hartrees. Nuclear repulsion after empirical dispersion term = 1720.4698806955 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 35 GePol: Total number of spheres = 35 GePol: Number of exposed spheres = 35 (100.00%) GePol: Number of points = 2790 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.27D-08 GePol: Maximum weight of points = 0.21314 GePol: Number of points with low weight = 145 GePol: Fraction of low-weight points (<1% of avg) = 5.20% GePol: Cavity surface area = 314.207 Ang**2 GePol: Cavity volume = 294.525 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0118301111 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1720.4580505844 Hartrees. Leave Link 301 at Thu Jan 23 20:07:51 2014, MaxMem= 1336934400 cpu: 19.7 (Enter /prod/G09/g09d1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10966 LenP2D= 32749. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 1.24D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 474 474 474 474 474 MxSgAt= 35 MxSgA2= 35. Leave Link 302 at Thu Jan 23 20:07:53 2014, MaxMem= 1336934400 cpu: 8.5 (Enter /prod/G09/g09d1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 23 20:07:54 2014, MaxMem= 1336934400 cpu: 0.4 (Enter /prod/G09/g09d1/l401.exe) Initial guess from the checkpoint file: "/cescascratch/mbesora/PBEDTolPdPPh3.chk" B after Tr= 0.004154 -0.007926 0.001935 Rot= 0.999998 0.001028 0.000919 0.001172 Ang= 0.21 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.60D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1163.71767255935 Leave Link 401 at Thu Jan 23 20:08:08 2014, MaxMem= 1336934400 cpu: 53.3 (Enter /prod/G09/g09d1/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 712691 IEndB= 712691 NGot= 1336934400 MDV= 1336468270 LenX= 1336468270 LenY= 1336238350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 23352300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2751. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2776 404. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 4.14D-15 for 859 847. E= -1163.20070112506 DIIS: error= 1.01D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1163.20070112506 IErMin= 1 ErrMin= 1.01D-02 ErrMax= 1.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-02 BMatP= 4.09D-02 IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.10D-01 MaxDP=1.41D+01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 9.98D-02 CP: 1.33D+00 E= -1155.25102229972 Delta-E= 7.949678825339 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.04D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1163.20070112506 IErMin= 1 ErrMin= 1.01D-02 ErrMax= 1.04D-01 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.39D+00 BMatP= 4.09D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.994D+00 0.603D-02 Coeff: 0.994D+00 0.603D-02 Gap= -0.001 Goal= None Shift= 0.000 RMSDP=1.01D-02 MaxDP=8.05D-01 DE= 7.95D+00 OVMax= 9.71D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 9.92D-03 CP: 1.01D+00 5.09D-03 E= -1163.22328304031 Delta-E= -7.972260740597 Rises=F Damp=F DIIS: error= 2.97D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1163.22328304031 IErMin= 3 ErrMin= 2.97D-03 ErrMax= 2.97D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.86D-03 BMatP= 4.09D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.695D-01 0.161D-01 0.914D+00 Coeff: 0.695D-01 0.161D-01 0.914D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=6.51D-03 MaxDP=6.70D-01 DE=-7.97D+00 OVMax= 4.59D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.72D-03 CP: 1.04D+00 1.99D-02 9.34D-01 E= -1163.22233225723 Delta-E= 0.000950783089 Rises=F Damp=F DIIS: error= 3.13D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1163.22328304031 IErMin= 3 ErrMin= 2.97D-03 ErrMax= 3.13D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.29D-03 BMatP= 4.86D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-02 0.339D-02 0.562D+00 0.431D+00 Coeff: 0.398D-02 0.339D-02 0.562D+00 0.431D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=8.18D-03 MaxDP=8.22D-01 DE= 9.51D-04 OVMax= 2.49D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.66D-03 CP: 9.93D-01 1.29D-02 8.60D-01 4.44D-01 E= -1163.22710573930 Delta-E= -0.004773482078 Rises=F Damp=F DIIS: error= 9.91D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1163.22710573930 IErMin= 5 ErrMin= 9.91D-04 ErrMax= 9.91D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.35D-04 BMatP= 4.86D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-03 0.413D-03 0.312D+00 0.293D+00 0.394D+00 Coeff: 0.383D-03 0.413D-03 0.312D+00 0.293D+00 0.394D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.23D-03 MaxDP=3.08D-01 DE=-4.77D-03 OVMax= 8.00D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.78D-04 CP: 1.01D+00 1.66D-02 8.92D-01 5.74D-01 5.46D-01 E= -1163.22768359176 Delta-E= -0.000577852459 Rises=F Damp=F DIIS: error= 3.21D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1163.22768359176 IErMin= 6 ErrMin= 3.21D-04 ErrMax= 3.21D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.70D-05 BMatP= 5.35D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D-04-0.139D-03 0.184D+00 0.169D+00 0.273D+00 0.374D+00 Coeff: 0.493D-04-0.139D-03 0.184D+00 0.169D+00 0.273D+00 0.374D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.79D-04 MaxDP=3.79D-02 DE=-5.78D-04 OVMax= 2.31D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.41D-04 CP: 1.01D+00 1.38D-02 9.02D-01 5.40D-01 5.25D-01 CP: 7.09D-01 E= -1163.22774760427 Delta-E= -0.000064012512 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1163.22774760427 IErMin= 7 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.50D-06 BMatP= 5.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.717D-05-0.908D-04 0.938D-01 0.697D-01 0.115D+00 0.224D+00 Coeff-Com: 0.498D+00 Coeff: -0.717D-05-0.908D-04 0.938D-01 0.697D-01 0.115D+00 0.224D+00 Coeff: 0.498D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=8.96D-03 DE=-6.40D-05 OVMax= 7.25D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.25D-05 CP: 1.01D+00 1.36D-02 9.03D-01 5.27D-01 5.23D-01 CP: 6.67D-01 8.42D-01 E= -1163.22775471628 Delta-E= -0.000007112004 Rises=F Damp=F DIIS: error= 4.40D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1163.22775471628 IErMin= 8 ErrMin= 4.40D-05 ErrMax= 4.40D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-06 BMatP= 7.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-05-0.429D-04 0.473D-01 0.271D-01 0.442D-01 0.111D+00 Coeff-Com: 0.355D+00 0.416D+00 Coeff: 0.375D-05-0.429D-04 0.473D-01 0.271D-01 0.442D-01 0.111D+00 Coeff: 0.355D+00 0.416D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=7.28D-05 MaxDP=6.72D-03 DE=-7.11D-06 OVMax= 2.61D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.03D-05 CP: 1.01D+00 1.35D-02 9.04D-01 5.23D-01 5.18D-01 CP: 6.50D-01 8.05D-01 7.26D-01 E= -1163.22775590298 Delta-E= -0.000001186697 Rises=F Damp=F DIIS: error= 9.42D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1163.22775590298 IErMin= 9 ErrMin= 9.42D-06 ErrMax= 9.42D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.69D-08 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-05-0.111D-04 0.198D-01 0.934D-02 0.151D-01 0.416D-01 Coeff-Com: 0.146D+00 0.238D+00 0.530D+00 Coeff: -0.456D-05-0.111D-04 0.198D-01 0.934D-02 0.151D-01 0.416D-01 Coeff: 0.146D+00 0.238D+00 0.530D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.61D-05 MaxDP=2.20D-03 DE=-1.19D-06 OVMax= 1.09D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.01D+00 1.35D-02 9.04D-01 5.22D-01 5.16D-01 CP: 6.63D-01 8.21D-01 8.12D-01 7.31D-01 E= -1163.22775597539 Delta-E= -0.000000072416 Rises=F Damp=F DIIS: error= 3.61D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1163.22775597539 IErMin=10 ErrMin= 3.61D-06 ErrMax= 3.61D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-08 BMatP= 7.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-05-0.278D-05 0.540D-02 0.151D-02 0.261D-02 0.913D-02 Coeff-Com: 0.391D-01 0.776D-01 0.325D+00 0.539D+00 Coeff: -0.101D-05-0.278D-05 0.540D-02 0.151D-02 0.261D-02 0.913D-02 Coeff: 0.391D-01 0.776D-01 0.325D+00 0.539D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.31D-03 DE=-7.24D-08 OVMax= 2.53D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.88D-06 CP: 1.01D+00 1.35D-02 9.04D-01 5.22D-01 5.16D-01 CP: 6.60D-01 8.28D-01 7.89D-01 8.17D-01 8.43D-01 E= -1163.22775598631 Delta-E= -0.000000010919 Rises=F Damp=F DIIS: error= 8.68D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1163.22775598631 IErMin=11 ErrMin= 8.68D-07 ErrMax= 8.68D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-06-0.688D-06 0.153D-02 0.341D-04 0.174D-03 0.177D-02 Coeff-Com: 0.104D-01 0.244D-01 0.154D+00 0.340D+00 0.467D+00 Coeff: -0.274D-06-0.688D-06 0.153D-02 0.341D-04 0.174D-03 0.177D-02 Coeff: 0.104D-01 0.244D-01 0.154D+00 0.340D+00 0.467D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=1.13D-04 DE=-1.09D-08 OVMax= 1.22D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.43D-07 CP: 1.01D+00 1.35D-02 9.04D-01 5.22D-01 5.16D-01 CP: 6.60D-01 8.29D-01 7.95D-01 8.15D-01 8.32D-01 CP: 6.96D-01 E= -1163.22775598745 Delta-E= -0.000000001137 Rises=F Damp=F DIIS: error= 3.38D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1163.22775598745 IErMin=12 ErrMin= 3.38D-07 ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.21D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-06-0.835D-07 0.353D-03-0.145D-03-0.188D-03 0.126D-03 Coeff-Com: 0.171D-02 0.582D-02 0.580D-01 0.150D+00 0.302D+00 0.482D+00 Coeff: -0.123D-06-0.835D-07 0.353D-03-0.145D-03-0.188D-03 0.126D-03 Coeff: 0.171D-02 0.582D-02 0.580D-01 0.150D+00 0.302D+00 0.482D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=8.83D-05 DE=-1.14D-09 OVMax= 3.80D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.71D-07 CP: 1.01D+00 1.35D-02 9.04D-01 5.22D-01 5.16D-01 CP: 6.60D-01 8.28D-01 7.96D-01 8.16D-01 8.36D-01 CP: 6.58D-01 5.86D-01 E= -1163.22775598760 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 8.93D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1163.22775598760 IErMin=13 ErrMin= 8.93D-08 ErrMax= 8.93D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-11 BMatP= 1.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-07-0.195D-07 0.106D-03-0.102D-03-0.144D-03-0.450D-04 Coeff-Com: 0.264D-03 0.182D-02 0.251D-01 0.693D-01 0.156D+00 0.305D+00 Coeff-Com: 0.443D+00 Coeff: -0.551D-07-0.195D-07 0.106D-03-0.102D-03-0.144D-03-0.450D-04 Coeff: 0.264D-03 0.182D-02 0.251D-01 0.693D-01 0.156D+00 0.305D+00 Coeff: 0.443D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=1.17D-05 DE=-1.51D-10 OVMax= 1.07D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.77D-08 CP: 1.01D+00 1.35D-02 9.04D-01 5.22D-01 5.16D-01 CP: 6.60D-01 8.28D-01 7.96D-01 8.16D-01 8.37D-01 CP: 6.53D-01 6.49D-01 7.61D-01 E= -1163.22775598754 Delta-E= 0.000000000062 Rises=F Damp=F DIIS: error= 2.98D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1163.22775598760 IErMin=14 ErrMin= 2.98D-08 ErrMax= 2.98D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.81D-13 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-07-0.116D-07 0.225D-04-0.436D-04-0.627D-04-0.320D-04 Coeff-Com: -0.449D-04 0.391D-03 0.800D-02 0.228D-01 0.553D-01 0.119D+00 Coeff-Com: 0.261D+00 0.534D+00 Coeff: -0.248D-07-0.116D-07 0.225D-04-0.436D-04-0.627D-04-0.320D-04 Coeff: -0.449D-04 0.391D-03 0.800D-02 0.228D-01 0.553D-01 0.119D+00 Coeff: 0.261D+00 0.534D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=8.34D-08 MaxDP=7.61D-06 DE= 6.18D-11 OVMax= 2.29D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.01D+00 1.35D-02 9.04D-01 5.22D-01 5.16D-01 CP: 6.60D-01 8.28D-01 7.96D-01 8.16D-01 8.37D-01 CP: 6.66D-01 6.40D-01 7.15D-01 9.44D-01 E= -1163.22775598759 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 5.51D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1163.22775598760 IErMin=15 ErrMin= 5.51D-09 ErrMax= 5.51D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.72D-14 BMatP= 8.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-08-0.315D-08 0.360D-05-0.125D-04-0.182D-04-0.738D-05 Coeff-Com: -0.346D-04 0.413D-04 0.179D-02 0.526D-02 0.136D-01 0.321D-01 Coeff-Com: 0.902D-01 0.258D+00 0.599D+00 Coeff: -0.554D-08-0.315D-08 0.360D-05-0.125D-04-0.182D-04-0.738D-05 Coeff: -0.346D-04 0.413D-04 0.179D-02 0.526D-02 0.136D-01 0.321D-01 Coeff: 0.902D-01 0.258D+00 0.599D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=1.05D-06 DE=-5.05D-11 OVMax= 6.95D-08 Cycle 16 Pass 1 IDiag 1: RMSU= 7.61D-09 CP: 1.01D+00 1.35D-02 9.04D-01 5.22D-01 5.16D-01 CP: 6.60D-01 8.28D-01 7.96D-01 8.16D-01 8.37D-01 CP: 6.63D-01 6.42D-01 7.26D-01 9.30D-01 8.63D-01 E= -1163.22775598751 Delta-E= 0.000000000079 Rises=F Damp=F DIIS: error= 3.89D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -1163.22775598760 IErMin=16 ErrMin= 3.89D-09 ErrMax= 3.89D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-14 BMatP= 4.72D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-08 0.974D-10 0.255D-06-0.533D-05-0.792D-05-0.383D-05 Coeff-Com: -0.231D-04-0.618D-05 0.594D-03 0.181D-02 0.485D-02 0.122D-01 Coeff-Com: 0.405D-01 0.132D+00 0.409D+00 0.399D+00 Coeff: -0.152D-08 0.974D-10 0.255D-06-0.533D-05-0.792D-05-0.383D-05 Coeff: -0.231D-04-0.618D-05 0.594D-03 0.181D-02 0.485D-02 0.122D-01 Coeff: 0.405D-01 0.132D+00 0.409D+00 0.399D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.22D-09 MaxDP=4.46D-07 DE= 7.87D-11 OVMax= 2.94D-08 Error on total polarization charges = 0.05862 SCF Done: E(RPBE-PBE) = -1163.22775599 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0792 KE= 1.077904243322D+03 PE=-6.136958343386D+03 EE= 2.175368293493D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -7.42 (included in total energy above) Leave Link 502 at Thu Jan 23 20:15:44 2014, MaxMem= 1336934400 cpu: 1722.4 (Enter /prod/G09/g09d1/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10966 LenP2D= 32749. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 198 Leave Link 701 at Thu Jan 23 20:15:56 2014, MaxMem= 1336934400 cpu: 45.5 (Enter /prod/G09/g09d1/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jan 23 20:15:56 2014, MaxMem= 1336934400 cpu: 0.1 (Enter /prod/G09/g09d1/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Thu Jan 23 20:17:49 2014, MaxMem= 1336934400 cpu: 449.6 (Enter /prod/G09/g09d1/l716.exe) Dipole =-3.59251616D-01-8.75804261D-03 3.06599934D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000238712 -0.000025030 0.000221395 2 6 0.000064783 -0.000182547 -0.000120948 3 6 0.000223401 -0.000031080 -0.000019075 4 6 -0.000250801 -0.000048905 0.000088354 5 6 -0.000066607 0.000066707 0.000112824 6 6 -0.000017833 -0.000126325 0.000023632 7 6 0.000016624 -0.000043738 -0.000012050 8 6 0.000053564 -0.000018447 -0.000112051 9 6 0.000128867 0.000086134 -0.000020227 10 1 -0.000014754 0.000043723 -0.000075468 11 1 0.000013886 0.000058534 -0.000038731 12 1 -0.000028619 0.000054565 0.000043381 13 1 -0.000036297 -0.000015603 0.000069342 14 1 -0.000063583 0.000017263 0.000027123 15 6 0.000049570 -0.000035319 0.000140510 16 6 -0.000067087 0.000135684 -0.000108072 17 6 0.000216538 0.000056059 -0.000203402 18 6 -0.000253201 -0.000012325 0.000184866 19 6 -0.000097286 -0.000172049 0.000027745 20 1 -0.000122070 -0.000045579 -0.000099963 21 1 -0.000037549 -0.000056330 0.000012293 22 1 0.000017111 -0.000048894 0.000051204 23 1 0.000089873 -0.000007495 0.000007759 24 1 0.000023159 0.000108161 -0.000146492 25 6 -0.000149835 0.000018249 0.000116399 26 6 -0.000067045 0.000093727 0.000124206 27 6 0.000181388 -0.000104654 -0.000012065 28 6 0.000081581 0.000121360 -0.000004129 29 6 -0.000055941 0.000045420 -0.000099374 30 1 -0.000064145 -0.000010574 -0.000045009 31 1 0.000035235 0.000034567 0.000104866 32 46 0.000406675 0.000096258 -0.000196669 33 1 0.000088213 -0.000021169 -0.000009054 34 1 -0.000004713 -0.000034260 -0.000066950 35 1 -0.000054391 0.000003911 0.000033829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406675 RMS 0.000104990 Leave Link 716 at Thu Jan 23 20:17:50 2014, MaxMem= 1336934400 cpu: 2.2 (Enter /prod/G09/g09d1/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000433969 RMS 0.000079132 Search for a local minimum. Step number 7 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .79132D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.09D-06 DEPred=-1.22D-05 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3441D-01 Trust test= 7.46D-01 RLast= 1.45D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00107 0.00291 0.00576 0.01319 0.01386 Eigenvalues --- 0.01409 0.01920 0.01937 0.01955 0.01970 Eigenvalues --- 0.01975 0.01977 0.01980 0.01983 0.01986 Eigenvalues --- 0.01991 0.01991 0.01992 0.01993 0.01996 Eigenvalues --- 0.01999 0.02001 0.02001 0.02002 0.02008 Eigenvalues --- 0.02009 0.02010 0.02026 0.02363 0.02504 Eigenvalues --- 0.07525 0.07723 0.10119 0.15787 0.15984 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16010 0.16063 0.16172 0.17638 0.19640 Eigenvalues --- 0.21938 0.21974 0.22000 0.22003 0.22024 Eigenvalues --- 0.22060 0.22157 0.22181 0.22562 0.23013 Eigenvalues --- 0.23445 0.23482 0.23636 0.25051 0.25205 Eigenvalues --- 0.29040 0.34466 0.34484 0.34515 0.34610 Eigenvalues --- 0.34612 0.34619 0.34622 0.34623 0.34628 Eigenvalues --- 0.34635 0.34637 0.34702 0.34768 0.35060 Eigenvalues --- 0.35558 0.40416 0.40442 0.40484 0.40508 Eigenvalues --- 0.40547 0.40712 0.43717 0.43986 0.44093 Eigenvalues --- 0.44121 0.44158 0.44401 0.44472 0.44675 Eigenvalues --- 0.44694 0.44730 0.45046 0.46573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.66343421D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.60D-05 SmlDif= 1.00D-05 RMS Error= 0.2650901771D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.82210 -0.81276 1.12430 0.03623 -0.16987 Iteration 1 RMS(Cart)= 0.02627220 RMS(Int)= 0.00025616 Iteration 2 RMS(Cart)= 0.00042702 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000063 ITry= 1 IFail=0 DXMaxC= 1.16D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50787 -0.00003 -0.00014 -0.00024 -0.00038 3.50749 R2 3.50808 -0.00001 0.00070 -0.00062 0.00008 3.50816 R3 3.50776 0.00011 -0.00018 0.00032 0.00014 3.50790 R4 4.09894 0.00043 0.00293 -0.00066 0.00227 4.10121 R5 2.66618 -0.00011 0.00059 -0.00031 0.00028 2.66645 R6 2.66428 0.00004 -0.00034 0.00017 -0.00017 2.66411 R7 2.66321 0.00006 0.00051 -0.00025 0.00026 2.66347 R8 2.66854 -0.00014 -0.00045 0.00003 -0.00043 2.66812 R9 2.66702 0.00006 -0.00013 0.00014 0.00001 2.66703 R10 2.66427 -0.00003 -0.00015 0.00007 -0.00008 2.66418 R11 2.64936 -0.00009 0.00001 -0.00004 -0.00003 2.64933 R12 2.07162 0.00008 0.00046 -0.00018 0.00028 2.07190 R13 2.65718 -0.00003 -0.00013 0.00002 -0.00011 2.65707 R14 2.06887 0.00007 0.00029 -0.00010 0.00019 2.06906 R15 2.65247 -0.00002 0.00014 -0.00009 0.00005 2.65252 R16 2.06865 0.00007 0.00026 -0.00009 0.00018 2.06883 R17 2.65541 -0.00003 -0.00024 0.00010 -0.00014 2.65527 R18 2.06908 0.00007 0.00027 -0.00008 0.00018 2.06927 R19 2.06813 0.00000 0.00004 -0.00005 -0.00001 2.06811 R20 2.65605 -0.00010 -0.00034 0.00001 -0.00033 2.65572 R21 2.06720 0.00015 0.00039 0.00002 0.00041 2.06761 R22 2.65166 0.00010 0.00035 -0.00003 0.00032 2.65198 R23 2.06911 0.00007 0.00028 -0.00009 0.00019 2.06929 R24 2.65811 -0.00015 -0.00051 0.00012 -0.00040 2.65771 R25 2.06858 0.00007 0.00029 -0.00009 0.00020 2.06878 R26 2.64881 0.00003 0.00012 0.00001 0.00013 2.64894 R27 2.06881 0.00008 0.00033 -0.00011 0.00022 2.06903 R28 2.07121 0.00012 0.00043 -0.00008 0.00035 2.07156 R29 2.65025 0.00000 -0.00047 0.00014 -0.00032 2.64993 R30 2.07180 0.00008 0.00027 -0.00010 0.00017 2.07198 R31 2.65666 -0.00009 0.00019 -0.00010 0.00008 2.65674 R32 2.06880 0.00007 0.00030 -0.00010 0.00020 2.06900 R33 2.65312 0.00005 -0.00015 0.00010 -0.00005 2.65307 R34 2.06865 0.00008 0.00025 -0.00007 0.00017 2.06882 R35 2.65466 -0.00008 0.00020 -0.00012 0.00009 2.65474 R36 2.06913 0.00006 0.00027 -0.00010 0.00018 2.06931 R37 2.06789 0.00011 0.00019 -0.00003 0.00016 2.06805 A1 1.79205 -0.00012 -0.00253 0.00032 -0.00221 1.78983 A2 1.78714 -0.00022 0.00045 -0.00049 -0.00004 1.78710 A3 2.02068 0.00026 -0.00010 0.00058 0.00048 2.02116 A4 1.78881 0.00027 0.00023 0.00083 0.00106 1.78987 A5 2.02050 -0.00011 0.00138 -0.00091 0.00048 2.02098 A6 2.01969 -0.00010 0.00025 -0.00021 0.00004 2.01973 A7 2.05856 0.00030 -0.00080 0.00055 -0.00025 2.05830 A8 2.14504 -0.00034 0.00118 -0.00078 0.00040 2.14543 A9 2.07938 0.00003 -0.00038 0.00024 -0.00014 2.07924 A10 2.14891 -0.00006 -0.00060 -0.00010 -0.00070 2.14820 A11 2.05625 0.00003 0.00058 -0.00010 0.00047 2.05673 A12 2.07802 0.00004 0.00002 0.00021 0.00023 2.07825 A13 2.05652 -0.00013 0.00028 -0.00029 -0.00001 2.05651 A14 2.14731 0.00019 -0.00038 0.00047 0.00009 2.14740 A15 2.07919 -0.00007 0.00010 -0.00017 -0.00007 2.07911 A16 2.10296 0.00005 0.00011 0.00006 0.00016 2.10312 A17 2.07980 0.00002 -0.00060 0.00030 -0.00030 2.07950 A18 2.10041 -0.00007 0.00050 -0.00036 0.00014 2.10054 A19 2.09624 0.00000 -0.00017 0.00007 -0.00010 2.09614 A20 2.09011 -0.00002 -0.00016 0.00002 -0.00014 2.08997 A21 2.09676 0.00002 0.00033 -0.00009 0.00024 2.09700 A22 2.08958 -0.00003 -0.00003 -0.00005 -0.00008 2.08950 A23 2.09676 0.00002 0.00005 0.00004 0.00009 2.09685 A24 2.09681 0.00002 -0.00003 0.00002 -0.00001 2.09681 A25 2.09909 0.00004 0.00017 0.00002 0.00018 2.09927 A26 2.09709 -0.00001 -0.00001 -0.00003 -0.00005 2.09705 A27 2.08700 -0.00003 -0.00016 0.00002 -0.00014 2.08687 A28 2.09916 0.00001 -0.00018 0.00009 -0.00009 2.09908 A29 2.09586 0.00004 0.00003 0.00017 0.00020 2.09606 A30 2.08816 -0.00005 0.00015 -0.00026 -0.00011 2.08805 A31 2.09986 -0.00004 -0.00022 -0.00003 -0.00025 2.09961 A32 2.09659 0.00004 0.00018 -0.00012 0.00007 2.09666 A33 2.08673 0.00000 0.00003 0.00014 0.00018 2.08691 A34 2.09969 -0.00001 0.00004 -0.00006 -0.00002 2.09968 A35 2.08596 0.00002 0.00009 0.00003 0.00013 2.08608 A36 2.09753 0.00000 -0.00013 0.00003 -0.00011 2.09743 A37 2.08858 0.00003 0.00013 0.00005 0.00018 2.08877 A38 2.09736 -0.00001 -0.00013 -0.00003 -0.00016 2.09720 A39 2.09721 -0.00002 0.00001 -0.00003 -0.00002 2.09719 A40 2.09666 -0.00002 -0.00017 -0.00001 -0.00017 2.09648 A41 2.09665 0.00003 0.00026 0.00001 0.00027 2.09691 A42 2.08984 -0.00001 -0.00012 0.00000 -0.00011 2.08973 A43 2.10342 0.00001 0.00018 -0.00017 0.00001 2.10343 A44 2.08272 -0.00014 -0.00104 0.00015 -0.00089 2.08183 A45 2.09703 0.00013 0.00085 0.00002 0.00088 2.09791 A46 2.10306 -0.00004 0.00029 -0.00019 0.00010 2.10315 A47 2.07764 -0.00001 0.00063 -0.00019 0.00044 2.07808 A48 2.10246 0.00005 -0.00092 0.00038 -0.00054 2.10193 A49 2.09586 0.00002 0.00011 -0.00001 0.00010 2.09596 A50 2.08990 0.00000 -0.00020 0.00007 -0.00013 2.08977 A51 2.09738 -0.00002 0.00009 -0.00006 0.00002 2.09740 A52 2.08974 0.00002 -0.00044 0.00021 -0.00022 2.08951 A53 2.09692 -0.00001 0.00015 -0.00009 0.00006 2.09698 A54 2.09651 -0.00001 0.00028 -0.00013 0.00016 2.09667 A55 2.09904 -0.00006 0.00041 -0.00023 0.00018 2.09922 A56 2.09718 0.00003 -0.00003 0.00005 0.00002 2.09720 A57 2.08696 0.00003 -0.00038 0.00018 -0.00020 2.08676 A58 2.09919 0.00001 -0.00002 -0.00001 -0.00003 2.09916 A59 2.09597 -0.00004 0.00013 -0.00008 0.00005 2.09602 A60 2.08802 0.00003 -0.00011 0.00009 -0.00002 2.08800 D1 -1.59231 0.00016 0.04040 -0.00105 0.03935 -1.55296 D2 1.52701 0.00016 0.04011 -0.00084 0.03927 1.56628 D3 2.84000 -0.00003 0.04076 -0.00188 0.03888 2.87889 D4 -0.32386 -0.00003 0.04047 -0.00167 0.03880 -0.28505 D5 0.62626 0.00010 0.04016 -0.00160 0.03856 0.66482 D6 -2.53760 0.00010 0.03987 -0.00139 0.03848 -2.49912 D7 -0.14562 0.00014 -0.00507 0.00148 -0.00359 -0.14921 D8 3.00016 0.00012 -0.00397 0.00023 -0.00373 2.99643 D9 1.70397 -0.00005 -0.00527 0.00129 -0.00398 1.69999 D10 -1.43344 -0.00007 -0.00417 0.00005 -0.00412 -1.43756 D11 -2.36431 -0.00003 -0.00388 0.00108 -0.00280 -2.36711 D12 0.78147 -0.00005 -0.00277 -0.00017 -0.00294 0.77853 D13 -1.48080 -0.00005 -0.01737 0.00719 -0.01018 -1.49098 D14 1.64123 -0.00002 -0.01791 0.00777 -0.01014 1.63109 D15 2.94902 0.00006 -0.01487 0.00675 -0.00812 2.94090 D16 -0.21214 0.00010 -0.01541 0.00734 -0.00808 -0.22022 D17 0.73359 0.00005 -0.01699 0.00741 -0.00958 0.72401 D18 -2.42758 0.00009 -0.01753 0.00800 -0.00954 -2.43711 D19 3.10704 -0.00001 -0.00287 0.00116 -0.00171 3.10533 D20 -0.04216 0.00000 -0.00265 0.00096 -0.00169 -0.04384 D21 -0.01314 0.00000 -0.00262 0.00097 -0.00165 -0.01479 D22 3.12084 0.00001 -0.00239 0.00077 -0.00162 3.11922 D23 -3.11616 -0.00002 0.00201 -0.00136 0.00065 -3.11551 D24 0.02538 -0.00002 -0.00017 0.00034 0.00017 0.02554 D25 0.00291 -0.00001 0.00171 -0.00114 0.00057 0.00348 D26 -3.13874 -0.00002 -0.00047 0.00056 0.00009 -3.13865 D27 -3.13417 -0.00003 -0.00030 -0.00023 -0.00052 -3.13469 D28 0.00737 0.00002 0.00028 0.00036 0.00064 0.00801 D29 0.00319 -0.00001 -0.00141 0.00103 -0.00039 0.00281 D30 -3.13846 0.00004 -0.00084 0.00162 0.00078 -3.13768 D31 3.12213 0.00000 -0.00074 0.00034 -0.00040 3.12172 D32 -0.02604 0.00000 -0.00116 0.00068 -0.00048 -0.02653 D33 -0.01546 -0.00002 0.00032 -0.00085 -0.00053 -0.01599 D34 3.11956 -0.00002 -0.00010 -0.00051 -0.00061 3.11895 D35 3.10597 0.00004 -0.00105 0.00144 0.00039 3.10636 D36 -0.04343 0.00004 -0.00142 0.00172 0.00030 -0.04313 D37 -0.01684 0.00001 -0.00052 0.00087 0.00035 -0.01649 D38 3.11694 0.00000 -0.00089 0.00115 0.00026 3.11720 D39 -3.11824 -0.00004 0.00125 -0.00144 -0.00018 -3.11843 D40 0.02472 -0.00005 -0.00113 -0.00056 -0.00169 0.02302 D41 0.00354 -0.00001 0.00070 -0.00085 -0.00014 0.00339 D42 -3.13669 -0.00002 -0.00168 0.00003 -0.00165 -3.13834 D43 0.01764 0.00000 -0.00013 -0.00012 -0.00025 0.01739 D44 -3.13679 -0.00001 -0.00053 0.00011 -0.00042 -3.13721 D45 -3.11604 0.00000 0.00025 -0.00041 -0.00016 -3.11620 D46 0.01271 -0.00001 -0.00015 -0.00018 -0.00033 0.01238 D47 -0.00498 -0.00001 0.00061 -0.00066 -0.00005 -0.00503 D48 3.12813 0.00000 0.00050 -0.00009 0.00041 3.12855 D49 -3.13368 0.00000 0.00101 -0.00089 0.00012 -3.13356 D50 -0.00057 0.00001 0.00091 -0.00032 0.00059 0.00002 D51 -0.00828 0.00001 -0.00043 0.00068 0.00026 -0.00803 D52 3.13571 0.00002 0.00067 0.00000 0.00067 3.13638 D53 -3.14140 0.00000 -0.00032 0.00011 -0.00021 3.14158 D54 0.00260 0.00001 0.00078 -0.00057 0.00021 0.00280 D55 0.00898 0.00000 -0.00023 0.00008 -0.00016 0.00882 D56 -3.13397 0.00001 0.00214 -0.00079 0.00135 -3.13263 D57 -3.13500 -0.00001 -0.00133 0.00076 -0.00057 -3.13557 D58 0.00523 0.00000 0.00105 -0.00011 0.00093 0.00616 D59 0.00889 0.00001 0.00057 -0.00035 0.00022 0.00911 D60 -3.13561 0.00003 0.00075 0.00006 0.00081 -3.13480 D61 -3.13265 -0.00004 0.00000 -0.00094 -0.00094 -3.13359 D62 0.00604 -0.00002 0.00018 -0.00053 -0.00035 0.00569 D63 -0.00878 0.00002 0.00138 -0.00051 0.00086 -0.00792 D64 3.14106 0.00000 -0.00025 0.00033 0.00007 3.14114 D65 3.13574 0.00001 0.00119 -0.00093 0.00027 3.13601 D66 0.00240 -0.00002 -0.00044 -0.00008 -0.00052 0.00188 D67 -0.00346 -0.00005 -0.00246 0.00069 -0.00177 -0.00523 D68 -3.13549 0.00000 -0.00030 0.00032 0.00002 -3.13548 D69 3.12988 -0.00003 -0.00083 -0.00015 -0.00099 3.12890 D70 -0.00215 0.00003 0.00133 -0.00053 0.00080 -0.00134 D71 0.01568 0.00005 0.00162 0.00000 0.00161 0.01729 D72 -3.11929 0.00005 0.00205 -0.00035 0.00170 -3.11758 D73 -3.13544 -0.00001 -0.00053 0.00037 -0.00017 -3.13561 D74 0.01278 -0.00001 -0.00010 0.00002 -0.00008 0.01270 D75 0.01413 0.00001 0.00109 -0.00043 0.00066 0.01479 D76 -3.13790 0.00000 0.00091 -0.00022 0.00069 -3.13721 D77 -3.11974 0.00000 0.00085 -0.00023 0.00062 -3.11912 D78 0.01142 -0.00001 0.00068 -0.00003 0.00065 0.01207 D79 -0.00476 0.00000 0.00137 0.00006 0.00142 -0.00333 D80 3.13028 -0.00001 0.00030 -0.00014 0.00016 3.13044 D81 -3.13587 0.00001 0.00155 -0.00015 0.00140 -3.13447 D82 -0.00083 0.00000 0.00048 -0.00035 0.00013 -0.00070 D83 -0.00544 -0.00002 -0.00227 -0.00023 -0.00250 -0.00795 D84 3.13590 0.00001 0.00000 -0.00050 -0.00050 3.13540 D85 -3.14048 -0.00001 -0.00120 -0.00004 -0.00124 3.14146 D86 0.00086 0.00002 0.00107 -0.00031 0.00076 0.00163 D87 0.00635 0.00002 0.00072 0.00078 0.00150 0.00785 D88 -3.13519 0.00003 0.00289 -0.00091 0.00198 -3.13321 D89 -3.13500 0.00000 -0.00154 0.00105 -0.00049 -3.13549 D90 0.00665 0.00000 0.00063 -0.00064 -0.00001 0.00664 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.115916 0.001800 NO RMS Displacement 0.026303 0.001200 NO Predicted change in Energy=-1.519980D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 23 20:17:54 2014, MaxMem= 1336934400 cpu: 7.3 (Enter /prod/G09/g09d1/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.267396 0.010183 -0.340016 2 6 0 -0.434845 -0.343793 -0.989720 3 6 0 1.467053 -1.271821 0.987751 4 6 0 1.005057 1.566155 0.637723 5 6 0 1.061196 2.795656 -0.052947 6 6 0 0.829413 4.002280 0.622208 7 6 0 0.558880 3.997581 2.001991 8 6 0 0.515981 2.779710 2.698550 9 6 0 0.732445 1.567971 2.020938 10 1 0 1.295988 2.796289 -1.123914 11 1 0 0.871996 4.948745 0.073392 12 1 0 0.389871 4.940341 2.532252 13 1 0 0.310749 2.768174 3.774092 14 1 0 0.688239 0.623933 2.572796 15 6 0 0.412498 -2.099605 1.422749 16 6 0 0.627109 -3.046123 2.439136 17 6 0 1.890509 -3.168184 3.037767 18 6 0 2.946649 -2.344243 2.609216 19 6 0 2.739035 -1.410316 1.584715 20 1 0 -0.579257 -2.009457 0.969518 21 1 0 -0.199572 -3.687111 2.762875 22 1 0 2.054997 -3.906010 3.829624 23 1 0 3.936912 -2.436968 3.066981 24 1 0 3.566958 -0.783121 1.234182 25 6 0 -0.560255 -1.276056 -2.041460 26 6 0 -1.824401 -1.616337 -2.543992 27 6 0 -2.979115 -1.015206 -2.013142 28 6 0 -2.861008 -0.076547 -0.975823 29 6 0 -1.596508 0.255636 -0.461779 30 1 0 -3.965732 -1.272389 -2.411857 31 1 0 -1.517271 0.982819 0.352200 32 46 0 2.848412 0.086068 -1.824838 33 1 0 0.345394 -1.725674 -2.465525 34 1 0 -1.907412 -2.344316 -3.357560 35 1 0 -3.755165 0.400388 -0.560963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.856081 0.000000 3 C 1.856438 2.896350 0.000000 4 C 1.856299 2.893059 2.896561 0.000000 5 C 2.807809 3.601643 4.218074 1.411330 0.000000 6 C 4.129715 4.804687 5.325069 2.442499 1.401963 7 C 4.678283 5.365198 5.442431 2.823497 2.433046 8 C 4.179449 4.925818 4.499587 2.441090 2.805040 9 C 2.878712 3.752529 3.109911 1.409824 2.432342 10 H 2.894426 3.588023 4.586711 2.168234 1.096403 11 H 4.971583 5.554188 6.315504 3.431922 2.165074 12 H 5.772905 6.403633 6.491284 3.918268 3.425434 13 H 5.044559 5.738829 5.042054 3.429829 3.900020 14 H 3.032587 3.858669 2.590908 2.175468 3.427828 15 C 2.879132 3.101753 1.409446 3.795417 5.153841 16 C 4.180270 4.493037 2.441346 4.965988 6.365948 17 C 4.679713 5.441058 2.824549 5.381283 6.768136 18 C 4.130519 5.328099 2.443040 4.790383 6.087742 19 C 2.808582 4.223588 1.411908 3.572513 4.815317 20 H 3.033802 2.575637 2.175276 3.924938 5.179347 21 H 5.044791 5.031411 3.429626 5.793462 7.179462 22 H 5.774322 6.489590 3.919295 6.421464 7.808606 23 H 4.972172 6.320637 3.432341 5.524677 6.736768 24 H 2.897485 4.599258 2.170059 3.526782 4.554469 25 C 2.808848 1.411027 3.645012 4.207895 4.812705 26 C 4.130651 2.442538 4.839996 5.315768 5.830751 27 C 4.677994 2.823384 5.370253 5.437291 5.889750 28 C 4.177977 2.440877 4.900654 4.499829 4.948226 29 C 2.876981 1.409787 3.717482 3.113601 3.698952 30 H 5.772620 3.918154 6.408782 6.485832 6.883565 31 H 3.029777 2.175383 3.793879 2.604600 3.177895 32 Pd 2.170268 3.414964 3.415065 3.413623 3.698054 33 H 2.895008 2.167110 3.659127 4.571809 5.174489 34 H 4.972790 3.431794 5.605264 6.303693 6.793557 35 H 5.042538 3.429601 5.697925 5.045352 5.403029 6 7 8 9 10 6 C 0.000000 7 C 1.406062 0.000000 8 C 2.429838 1.403654 0.000000 9 C 2.809219 2.435875 1.405107 0.000000 10 H 2.172798 3.428952 3.901272 3.422929 0.000000 11 H 1.094901 2.173073 3.423874 3.904106 2.499275 12 H 2.172883 1.094778 2.170688 3.428072 4.334231 13 H 3.424384 2.171026 1.095009 2.166071 4.996194 14 H 3.903582 3.424041 2.166302 1.094399 4.330607 15 C 6.168281 6.126388 5.044412 3.729788 5.588902 16 C 7.281630 7.057585 5.832664 4.634204 6.875791 17 C 7.640446 7.361675 6.114069 4.980584 7.297122 18 C 6.979201 6.803594 5.671950 4.533673 6.563994 19 C 5.819732 5.845729 4.872259 3.617580 5.207167 20 H 6.184332 6.200473 5.208188 3.952726 5.567243 21 H 8.047857 7.759426 6.506607 5.388415 7.705732 22 H 8.621522 8.248961 6.953183 5.914809 8.368659 23 H 7.556281 7.344980 6.249179 5.234725 7.205905 24 H 5.546957 5.700278 4.913919 3.765778 4.850783 25 C 6.073478 6.738931 6.330499 5.124709 4.568536 26 C 6.973981 7.606711 7.230965 6.125020 5.587908 27 C 6.828259 7.332580 6.986926 6.059892 5.796096 28 C 5.727978 6.096025 5.750067 4.959629 5.055268 29 C 4.593198 4.971722 4.563030 3.648306 3.906389 30 H 7.747329 8.229627 7.913377 7.056217 6.774853 31 H 3.833664 4.015097 3.587240 2.861523 3.658143 32 Pd 5.039951 5.931821 5.758210 4.632855 3.201033 33 H 6.525169 7.263602 6.855309 5.579091 4.811621 34 H 7.975465 8.661815 8.294875 7.155633 6.455754 35 H 5.949107 6.174100 5.876078 5.307364 5.618843 11 12 13 14 15 11 H 0.000000 12 H 2.505695 0.000000 13 H 4.331867 2.503345 0.000000 14 H 4.998479 4.326899 2.486641 0.000000 15 C 7.191046 7.126876 5.406889 2.969226 0.000000 16 C 8.341140 7.990529 5.973963 3.672997 1.405345 17 C 8.701116 8.261698 6.186935 4.005222 2.436117 18 C 7.995140 7.720635 5.868706 3.729854 2.808821 19 C 6.797616 6.837196 5.305631 3.052906 2.431898 20 H 7.164199 7.188953 5.611017 3.333435 1.094131 21 H 9.108216 8.650640 6.553907 4.405615 2.165812 22 H 9.690999 9.094710 6.898567 4.895715 3.428404 23 H 8.538386 8.203178 6.382991 4.490792 3.903691 24 H 6.439296 6.673596 5.446626 3.472566 3.423348 25 C 6.728453 7.775935 7.136882 5.143933 3.691236 26 C 7.564493 8.582615 7.981290 6.124841 4.579552 27 C 7.399554 8.214574 7.656974 6.096482 4.948162 28 C 6.347419 6.931376 6.380766 5.067595 4.534507 29 C 5.329653 5.903930 5.281391 3.816328 3.624184 30 H 8.263328 9.056132 8.537003 7.078294 5.878553 31 H 4.638416 4.904264 4.270656 3.150257 3.790965 32 Pd 5.581677 6.970840 6.706821 4.928978 4.610604 33 H 7.160396 8.331597 7.689518 5.569818 3.906789 34 H 8.525566 9.645394 9.050871 7.121589 5.319137 35 H 6.519247 6.881895 6.397716 5.441898 5.249237 16 17 18 19 20 16 C 0.000000 17 C 1.403367 0.000000 18 C 2.429368 1.406402 0.000000 19 C 2.804662 2.433404 1.401758 0.000000 20 H 2.165588 3.423456 3.902910 3.427608 0.000000 21 H 1.095022 2.171011 3.424268 3.899649 2.484917 22 H 2.170652 1.094751 2.173374 3.425787 4.326247 23 H 3.423456 2.173314 1.094882 2.164725 4.997789 24 H 3.900745 3.428109 2.170854 1.096223 4.331864 25 C 4.961724 5.948525 5.921840 4.904333 3.099069 26 C 5.734610 6.882211 7.060334 6.157403 3.748290 27 C 6.078837 7.338954 7.631986 6.767417 3.955264 28 C 5.713780 6.945793 7.191928 6.300458 3.567476 29 C 4.925585 6.010712 6.068827 5.075477 2.866018 30 H 6.911762 8.221193 8.610521 7.806761 4.842023 31 H 5.018569 6.004670 6.007499 5.036102 3.196039 32 Pd 5.738143 5.928968 5.057361 3.725075 4.893727 33 H 5.087106 5.895290 5.736039 4.715232 3.568618 34 H 6.365376 7.483527 7.691835 6.847474 4.538693 35 H 6.331141 7.586778 7.905526 7.075112 4.270376 21 22 23 24 25 21 H 0.000000 22 H 2.503787 0.000000 23 H 4.331955 2.506255 0.000000 24 H 4.995679 4.332988 2.496243 0.000000 25 C 5.387478 6.944482 6.904230 5.292136 0.000000 26 C 5.923767 7.804827 8.083884 6.635932 1.402282 27 C 6.138019 8.236319 8.698304 7.310954 2.433049 28 C 5.839288 7.869194 8.253942 6.833895 2.804972 29 C 5.281580 7.004922 7.093730 5.533235 2.432137 30 H 6.840519 9.063180 9.686366 8.382983 3.425563 31 H 5.418111 6.982423 6.986636 5.453972 3.427535 32 Pd 6.676391 6.967004 5.610743 3.260276 3.677134 33 H 5.610739 6.877900 6.634271 4.995469 1.096443 34 H 6.494578 8.354352 8.685587 7.313696 2.165209 35 H 6.355925 8.460514 8.965523 7.631299 3.899972 26 27 28 29 30 26 C 0.000000 27 C 1.405889 0.000000 28 C 2.429951 1.403945 0.000000 29 C 2.809239 2.435850 1.404829 0.000000 30 H 2.172800 1.094774 2.170864 3.427957 0.000000 31 H 3.903570 3.424023 2.165994 1.094365 4.326770 32 Pd 5.024992 5.933661 5.774491 4.652311 6.972988 33 H 2.173965 3.429545 3.901262 3.422217 4.335223 34 H 1.094869 2.173141 3.424149 3.904095 2.506006 35 H 3.424533 2.171401 1.095030 2.165776 2.503664 31 32 33 34 35 31 H 0.000000 32 Pd 4.960125 0.000000 33 H 4.329552 3.155628 0.000000 34 H 4.998435 5.556425 2.500716 0.000000 35 H 2.486214 6.730780 4.996206 4.332268 0.000000 Symmetry turned off by external request. Stoichiometry C18H15PPd Framework group C1[X(C18H15PPd)] Deg. of freedom 99 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2187983 0.2185660 0.2095149 Leave Link 202 at Thu Jan 23 20:17:55 2014, MaxMem= 1336934400 cpu: 0.0 (Enter /prod/G09/g09d1/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 457 basis functions, 802 primitive gaussians, 479 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1720.5135854802 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0246834054 Hartrees. Nuclear repulsion after empirical dispersion term = 1720.4889020749 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 35 GePol: Total number of spheres = 35 GePol: Number of exposed spheres = 35 (100.00%) GePol: Number of points = 2802 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.34D-09 GePol: Maximum weight of points = 0.21314 GePol: Number of points with low weight = 151 GePol: Fraction of low-weight points (<1% of avg) = 5.39% GePol: Cavity surface area = 314.660 Ang**2 GePol: Cavity volume = 294.664 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0118193811 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1720.4770826937 Hartrees. Leave Link 301 at Thu Jan 23 20:17:55 2014, MaxMem= 1336934400 cpu: 0.6 (Enter /prod/G09/g09d1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10969 LenP2D= 32760. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 1.23D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 474 474 474 474 474 MxSgAt= 35 MxSgA2= 35. Leave Link 302 at Thu Jan 23 20:17:57 2014, MaxMem= 1336934400 cpu: 4.9 (Enter /prod/G09/g09d1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 23 20:17:57 2014, MaxMem= 1336934400 cpu: 0.4 (Enter /prod/G09/g09d1/l401.exe) Initial guess from the checkpoint file: "/cescascratch/mbesora/PBEDTolPdPPh3.chk" B after Tr= 0.000228 0.005828 -0.000620 Rot= 0.999999 -0.000803 -0.000252 -0.000731 Ang= -0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.60D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1163.71767284489 Leave Link 401 at Thu Jan 23 20:18:10 2014, MaxMem= 1336934400 cpu: 50.3 (Enter /prod/G09/g09d1/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 712691 IEndB= 712691 NGot= 1336934400 MDV= 1336468270 LenX= 1336468270 LenY= 1336238350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 23553612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 698. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2368 1933. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 4.01D-15 for 972 936. E= -1163.21482785694 DIIS: error= 9.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1163.21482785694 IErMin= 1 ErrMin= 9.15D-03 ErrMax= 9.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-02 BMatP= 1.92D-02 IDIUse=3 WtCom= 9.09D-01 WtEn= 9.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.318 Goal= None Shift= 0.000 GapD= 0.318 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.79D-03 MaxDP=3.82D-01 OVMax= 5.47D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.76D-03 CP: 9.95D-01 E= -1163.22756915009 Delta-E= -0.012741293142 Rises=F Damp=F DIIS: error= 4.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1163.22756915009 IErMin= 2 ErrMin= 4.04D-04 ErrMax= 4.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 1.92D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03 Coeff-Com: 0.112D-01 0.989D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.111D-01 0.989D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=3.10D-03 MaxDP=2.84D-01 DE=-1.27D-02 OVMax= 1.27D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.41D-03 CP: 1.01D+00 9.94D-01 E= -1163.22648482734 Delta-E= 0.001084322751 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1163.22756915009 IErMin= 2 ErrMin= 4.04D-04 ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 1.68D-04 IDIUse=3 WtCom= 2.36D-01 WtEn= 7.64D-01 Coeff-Com: 0.581D-03 0.731D+00 0.269D+00 Coeff-En: 0.000D+00 0.811D+00 0.189D+00 Coeff: 0.137D-03 0.792D+00 0.207D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.96D-03 MaxDP=2.05D-01 DE= 1.08D-03 OVMax= 6.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.57D-04 CP: 1.00D+00 9.85D-01 4.24D-01 E= -1163.22769150456 Delta-E= -0.001206677229 Rises=F Damp=F DIIS: error= 2.58D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1163.22769150456 IErMin= 4 ErrMin= 2.58D-04 ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-05 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 Coeff-Com: 0.159D-05 0.482D+00 0.100D+00 0.418D+00 Coeff-En: 0.000D+00 0.306D+00 0.000D+00 0.694D+00 Coeff: 0.158D-05 0.482D+00 0.998D-01 0.419D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.07D-04 MaxDP=3.66D-02 DE=-1.21D-03 OVMax= 2.08D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.23D-04 CP: 1.00D+00 9.83D-01 2.69D-01 8.30D-01 E= -1163.22775210712 Delta-E= -0.000060602558 Rises=F Damp=F DIIS: error= 8.00D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1163.22775210712 IErMin= 5 ErrMin= 8.00D-05 ErrMax= 8.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-06 BMatP= 5.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-04 0.241D+00 0.273D-01 0.332D+00 0.399D+00 Coeff: -0.294D-04 0.241D+00 0.273D-01 0.332D+00 0.399D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.53D-04 MaxDP=1.44D-02 DE=-6.06D-05 OVMax= 7.57D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.20D-04 CP: 9.99D-01 9.86D-01 2.74D-01 7.45D-01 7.78D-01 E= -1163.22775744867 Delta-E= -0.000005341551 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1163.22775744867 IErMin= 6 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-07 BMatP= 5.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-04 0.122D+00 0.102D-01 0.186D+00 0.248D+00 0.433D+00 Coeff: -0.117D-04 0.122D+00 0.102D-01 0.186D+00 0.248D+00 0.433D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=2.33D-03 DE=-5.34D-06 OVMax= 1.51D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.16D-05 CP: 9.99D-01 9.86D-01 2.71D-01 7.62D-01 7.76D-01 CP: 9.62D-01 E= -1163.22775768428 Delta-E= -0.000000235606 Rises=F Damp=F DIIS: error= 5.59D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1163.22775768428 IErMin= 7 ErrMin= 5.59D-06 ErrMax= 5.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 2.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-05 0.396D-01 0.209D-02 0.658D-01 0.919D-01 0.267D+00 Coeff-Com: 0.533D+00 Coeff: -0.226D-05 0.396D-01 0.209D-02 0.658D-01 0.919D-01 0.267D+00 Coeff: 0.533D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=1.31D-03 DE=-2.36D-07 OVMax= 5.47D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.35D-06 CP: 9.99D-01 9.86D-01 2.72D-01 7.69D-01 7.87D-01 CP: 9.56D-01 8.94D-01 E= -1163.22775770307 Delta-E= -0.000000018796 Rises=F Damp=F DIIS: error= 3.35D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1163.22775770307 IErMin= 8 ErrMin= 3.35D-06 ErrMax= 3.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-09 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-05 0.124D-01 0.175D-03 0.227D-01 0.327D-01 0.135D+00 Coeff-Com: 0.384D+00 0.413D+00 Coeff: -0.150D-05 0.124D-01 0.175D-03 0.227D-01 0.327D-01 0.135D+00 Coeff: 0.384D+00 0.413D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.62D-06 MaxDP=6.28D-04 DE=-1.88D-08 OVMax= 2.78D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.65D-06 CP: 9.99D-01 9.86D-01 2.72D-01 7.68D-01 7.84D-01 CP: 9.61D-01 9.00D-01 6.75D-01 E= -1163.22775770925 Delta-E= -0.000000006180 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1163.22775770925 IErMin= 9 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-10 BMatP= 5.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.967D-06 0.227D-02-0.219D-03 0.535D-02 0.844D-02 0.524D-01 Coeff-Com: 0.186D+00 0.285D+00 0.461D+00 Coeff: -0.967D-06 0.227D-02-0.219D-03 0.535D-02 0.844D-02 0.524D-01 Coeff: 0.186D+00 0.285D+00 0.461D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=2.20D-04 DE=-6.18D-09 OVMax= 8.73D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.36D-07 CP: 9.99D-01 9.86D-01 2.72D-01 7.67D-01 7.87D-01 CP: 9.65D-01 8.77D-01 6.55D-01 7.12D-01 E= -1163.22775771010 Delta-E= -0.000000000845 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1163.22775771010 IErMin=10 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-11 BMatP= 6.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-06 0.677D-03-0.138D-03 0.193D-02 0.318D-02 0.225D-01 Coeff-Com: 0.854D-01 0.138D+00 0.270D+00 0.479D+00 Coeff: -0.529D-06 0.677D-03-0.138D-03 0.193D-02 0.318D-02 0.225D-01 Coeff: 0.854D-01 0.138D+00 0.270D+00 0.479D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.45D-07 MaxDP=4.19D-05 DE=-8.45D-10 OVMax= 2.38D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.17D-07 CP: 9.99D-01 9.86D-01 2.72D-01 7.67D-01 7.87D-01 CP: 9.67D-01 8.82D-01 6.50D-01 6.83D-01 7.93D-01 E= -1163.22775771010 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1163.22775771010 IErMin=11 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-12 BMatP= 2.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-06 0.153D-04-0.532D-04 0.275D-03 0.555D-03 0.519D-02 Coeff-Com: 0.226D-01 0.387D-01 0.958D-01 0.315D+00 0.522D+00 Coeff: -0.140D-06 0.153D-04-0.532D-04 0.275D-03 0.555D-03 0.519D-02 Coeff: 0.226D-01 0.387D-01 0.958D-01 0.315D+00 0.522D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=9.18D-06 DE= 1.36D-12 OVMax= 1.04D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.65D-08 CP: 9.99D-01 9.86D-01 2.72D-01 7.67D-01 7.87D-01 CP: 9.67D-01 8.84D-01 6.53D-01 6.89D-01 7.83D-01 CP: 8.32D-01 E= -1163.22775771008 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 3.74D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1163.22775771010 IErMin=12 ErrMin= 3.74D-08 ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-13 BMatP= 5.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-07-0.803D-04-0.197D-04-0.593D-04-0.180D-04 0.733D-03 Coeff-Com: 0.477D-02 0.931D-02 0.319D-01 0.156D+00 0.356D+00 0.442D+00 Coeff: -0.182D-07-0.803D-04-0.197D-04-0.593D-04-0.180D-04 0.733D-03 Coeff: 0.477D-02 0.931D-02 0.319D-01 0.156D+00 0.356D+00 0.442D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.04D-08 MaxDP=3.64D-06 DE= 1.64D-11 OVMax= 3.21D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 9.99D-01 9.86D-01 2.72D-01 7.67D-01 7.87D-01 CP: 9.67D-01 8.84D-01 6.54D-01 6.99D-01 7.90D-01 CP: 7.82D-01 5.35D-01 E= -1163.22775771020 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 3.84D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1163.22775771020 IErMin=13 ErrMin= 3.84D-09 ErrMax= 3.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 9.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-08-0.436D-04-0.759D-05-0.459D-04-0.407D-04 0.116D-03 Coeff-Com: 0.131D-02 0.293D-02 0.116D-01 0.656D-01 0.157D+00 0.227D+00 Coeff-Com: 0.535D+00 Coeff: -0.327D-08-0.436D-04-0.759D-05-0.459D-04-0.407D-04 0.116D-03 Coeff: 0.131D-02 0.293D-02 0.116D-01 0.656D-01 0.157D+00 0.227D+00 Coeff: 0.535D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=1.29D-06 DE=-1.22D-10 OVMax= 5.97D-08 Cycle 14 Pass 1 IDiag 1: RMSU= 8.54D-09 CP: 9.99D-01 9.86D-01 2.72D-01 7.67D-01 7.87D-01 CP: 9.67D-01 8.84D-01 6.54D-01 6.99D-01 7.96D-01 CP: 7.84D-01 5.68D-01 7.64D-01 E= -1163.22775771006 Delta-E= 0.000000000141 Rises=F Damp=F DIIS: error= 2.38D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1163.22775771020 IErMin=14 ErrMin= 2.38D-09 ErrMax= 2.38D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-15 BMatP= 2.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-09-0.169D-04-0.240D-05-0.202D-04-0.226D-04-0.142D-04 Coeff-Com: 0.222D-03 0.692D-03 0.325D-02 0.217D-01 0.537D-01 0.863D-01 Coeff-Com: 0.332D+00 0.502D+00 Coeff: -0.440D-09-0.169D-04-0.240D-05-0.202D-04-0.226D-04-0.142D-04 Coeff: 0.222D-03 0.692D-03 0.325D-02 0.217D-01 0.537D-01 0.863D-01 Coeff: 0.332D+00 0.502D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.70D-09 MaxDP=3.48D-07 DE= 1.41D-10 OVMax= 2.20D-08 Error on total polarization charges = 0.05866 SCF Done: E(RPBE-PBE) = -1163.22775771 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0792 KE= 1.077902561543D+03 PE=-6.136995333978D+03 EE= 2.175387932032D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -7.42 (included in total energy above) Leave Link 502 at Thu Jan 23 20:24:08 2014, MaxMem= 1336934400 cpu: 1383.8 (Enter /prod/G09/g09d1/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10969 LenP2D= 32760. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 199 Leave Link 701 at Thu Jan 23 20:24:21 2014, MaxMem= 1336934400 cpu: 45.8 (Enter /prod/G09/g09d1/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jan 23 20:24:21 2014, MaxMem= 1336934400 cpu: 0.1 (Enter /prod/G09/g09d1/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Thu Jan 23 20:26:24 2014, MaxMem= 1336934400 cpu: 487.2 (Enter /prod/G09/g09d1/l716.exe) Dipole =-3.54753813D-01-1.03106046D-02 3.11641494D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000058573 0.000035761 0.000028920 2 6 0.000013001 -0.000031854 -0.000077624 3 6 0.000114524 -0.000014492 -0.000062285 4 6 -0.000073168 -0.000003722 0.000029923 5 6 0.000001522 -0.000014780 -0.000001888 6 6 -0.000012279 -0.000027039 -0.000004995 7 6 -0.000017340 -0.000005714 0.000014921 8 6 0.000006780 0.000001532 0.000005152 9 6 0.000068127 0.000016491 -0.000047225 10 1 -0.000020104 0.000028463 0.000004843 11 1 -0.000008133 0.000007921 0.000006102 12 1 -0.000005362 0.000001484 0.000015077 13 1 -0.000013522 -0.000007645 0.000009016 14 1 -0.000009759 -0.000012836 0.000012805 15 6 -0.000014645 0.000022344 0.000049499 16 6 -0.000026342 0.000006182 -0.000026807 17 6 0.000053136 0.000016603 -0.000047098 18 6 -0.000043297 -0.000023294 0.000042697 19 6 -0.000000673 -0.000015031 0.000011485 20 1 -0.000017492 0.000002470 -0.000035386 21 1 0.000007533 -0.000010464 0.000001273 22 1 0.000004466 -0.000006644 0.000002686 23 1 0.000011829 -0.000005827 -0.000002474 24 1 -0.000011225 0.000024504 -0.000032352 25 6 0.000010998 0.000014507 0.000026254 26 6 -0.000019348 0.000047980 -0.000022987 27 6 0.000024765 -0.000027145 -0.000009096 28 6 0.000028543 -0.000014352 0.000044395 29 6 -0.000038481 0.000012014 0.000031560 30 1 -0.000003781 0.000000265 -0.000016257 31 1 0.000002776 -0.000026904 0.000018280 32 46 0.000048103 0.000035113 0.000039584 33 1 0.000005093 0.000005259 -0.000006984 34 1 0.000002832 -0.000003872 -0.000006297 35 1 -0.000010502 -0.000027280 0.000005282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114524 RMS 0.000028385 Leave Link 716 at Thu Jan 23 20:26:25 2014, MaxMem= 1336934400 cpu: 1.9 (Enter /prod/G09/g09d1/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161002 RMS 0.000031157 Search for a local minimum. Step number 8 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31157D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.72D-06 DEPred=-1.52D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 9.87D-02 DXNew= 8.4853D-01 2.9620D-01 Trust test= 1.13D+00 RLast= 9.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00397 0.00551 0.01345 0.01359 Eigenvalues --- 0.01452 0.01896 0.01934 0.01951 0.01971 Eigenvalues --- 0.01974 0.01977 0.01980 0.01982 0.01986 Eigenvalues --- 0.01990 0.01991 0.01993 0.01993 0.01996 Eigenvalues --- 0.01998 0.02001 0.02001 0.02004 0.02009 Eigenvalues --- 0.02009 0.02010 0.02067 0.02467 0.02572 Eigenvalues --- 0.07482 0.07764 0.10351 0.15682 0.15989 Eigenvalues --- 0.15995 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16037 0.16087 0.16126 0.17584 0.19897 Eigenvalues --- 0.21915 0.21984 0.21999 0.22013 0.22041 Eigenvalues --- 0.22045 0.22121 0.22235 0.22625 0.23289 Eigenvalues --- 0.23373 0.23483 0.23639 0.24325 0.25240 Eigenvalues --- 0.28335 0.34465 0.34481 0.34511 0.34610 Eigenvalues --- 0.34613 0.34619 0.34622 0.34623 0.34629 Eigenvalues --- 0.34635 0.34637 0.34714 0.34803 0.34936 Eigenvalues --- 0.35230 0.40426 0.40446 0.40498 0.40511 Eigenvalues --- 0.40535 0.40636 0.43707 0.44071 0.44100 Eigenvalues --- 0.44135 0.44143 0.44289 0.44481 0.44547 Eigenvalues --- 0.44700 0.44715 0.44909 0.45830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.99313365D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.08D-05 SmlDif= 1.00D-05 RMS Error= 0.3857417111D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.82004 0.81316 -1.51363 1.03051 -0.15008 Iteration 1 RMS(Cart)= 0.01600754 RMS(Int)= 0.00008699 Iteration 2 RMS(Cart)= 0.00015069 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000069 ITry= 1 IFail=0 DXMaxC= 8.17D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50749 0.00001 0.00037 -0.00035 0.00002 3.50750 R2 3.50816 -0.00002 0.00051 -0.00089 -0.00038 3.50778 R3 3.50790 -0.00003 0.00016 0.00011 0.00027 3.50817 R4 4.10121 0.00001 0.00134 -0.00076 0.00058 4.10179 R5 2.66645 -0.00002 -0.00020 -0.00025 -0.00045 2.66601 R6 2.66411 0.00003 0.00004 0.00026 0.00029 2.66440 R7 2.66347 0.00002 0.00022 -0.00027 -0.00005 2.66341 R8 2.66812 -0.00003 -0.00008 0.00007 -0.00002 2.66810 R9 2.66703 0.00000 0.00002 0.00023 0.00025 2.66728 R10 2.66418 -0.00005 -0.00010 -0.00002 -0.00012 2.66406 R11 2.64933 -0.00003 -0.00020 -0.00006 -0.00026 2.64907 R12 2.07190 0.00000 0.00028 -0.00030 -0.00002 2.07188 R13 2.65707 0.00000 -0.00005 0.00013 0.00008 2.65715 R14 2.06906 0.00001 0.00025 -0.00019 0.00007 2.06913 R15 2.65252 0.00000 -0.00004 -0.00008 -0.00012 2.65240 R16 2.06883 0.00001 0.00023 -0.00018 0.00005 2.06888 R17 2.65527 0.00001 -0.00009 0.00020 0.00011 2.65538 R18 2.06927 0.00000 0.00022 -0.00017 0.00005 2.06932 R19 2.06811 0.00001 0.00010 -0.00012 -0.00002 2.06809 R20 2.65572 -0.00003 -0.00005 0.00000 -0.00005 2.65567 R21 2.06761 0.00003 0.00021 -0.00007 0.00015 2.06775 R22 2.65198 0.00001 0.00002 0.00005 0.00007 2.65205 R23 2.06929 0.00001 0.00022 -0.00018 0.00004 2.06934 R24 2.65771 -0.00002 -0.00027 0.00017 -0.00009 2.65762 R25 2.06878 0.00001 0.00024 -0.00018 0.00006 2.06884 R26 2.64894 0.00004 -0.00010 0.00011 0.00001 2.64895 R27 2.06903 0.00001 0.00028 -0.00021 0.00007 2.06910 R28 2.07156 0.00001 0.00028 -0.00016 0.00013 2.07169 R29 2.64993 0.00001 0.00006 0.00013 0.00019 2.65012 R30 2.07198 0.00000 0.00029 -0.00021 0.00008 2.07206 R31 2.65674 -0.00003 -0.00023 -0.00004 -0.00027 2.65647 R32 2.06900 0.00001 0.00024 -0.00018 0.00005 2.06906 R33 2.65307 0.00002 0.00006 0.00016 0.00022 2.65330 R34 2.06882 0.00001 0.00025 -0.00016 0.00009 2.06892 R35 2.65474 -0.00002 -0.00018 -0.00006 -0.00024 2.65450 R36 2.06931 0.00000 0.00023 -0.00019 0.00003 2.06934 R37 2.06805 0.00000 0.00033 -0.00020 0.00013 2.06818 A1 1.78983 -0.00014 0.00070 -0.00021 0.00049 1.79032 A2 1.78710 0.00005 -0.00129 -0.00012 -0.00141 1.78569 A3 2.02116 0.00008 0.00097 0.00095 0.00191 2.02307 A4 1.78987 0.00007 -0.00012 0.00118 0.00105 1.79092 A5 2.02098 0.00004 0.00010 -0.00100 -0.00090 2.02008 A6 2.01973 -0.00011 -0.00048 -0.00065 -0.00113 2.01860 A7 2.05830 0.00003 0.00110 0.00048 0.00158 2.05989 A8 2.14543 -0.00003 -0.00110 -0.00074 -0.00184 2.14359 A9 2.07924 0.00001 0.00001 0.00025 0.00025 2.07949 A10 2.14820 -0.00016 0.00046 -0.00049 -0.00003 2.14817 A11 2.05673 0.00015 -0.00023 0.00018 -0.00004 2.05668 A12 2.07825 0.00001 -0.00023 0.00031 0.00008 2.07833 A13 2.05651 -0.00008 -0.00024 -0.00055 -0.00079 2.05572 A14 2.14740 0.00007 0.00038 0.00073 0.00111 2.14852 A15 2.07911 0.00001 -0.00011 -0.00017 -0.00028 2.07884 A16 2.10312 0.00000 0.00009 0.00009 0.00018 2.10329 A17 2.07950 0.00002 0.00012 0.00051 0.00063 2.08013 A18 2.10054 -0.00002 -0.00021 -0.00059 -0.00080 2.09974 A19 2.09614 0.00000 0.00002 0.00006 0.00008 2.09622 A20 2.08997 0.00000 -0.00007 -0.00001 -0.00009 2.08989 A21 2.09700 0.00001 0.00005 -0.00005 0.00000 2.09699 A22 2.08950 -0.00001 -0.00009 -0.00012 -0.00021 2.08928 A23 2.09685 0.00000 0.00000 0.00007 0.00008 2.09693 A24 2.09681 0.00001 0.00009 0.00006 0.00014 2.09695 A25 2.09927 0.00000 0.00006 0.00009 0.00015 2.09942 A26 2.09705 0.00000 0.00002 -0.00004 -0.00002 2.09703 A27 2.08687 0.00000 -0.00009 -0.00004 -0.00013 2.08673 A28 2.09908 -0.00001 0.00002 0.00006 0.00008 2.09915 A29 2.09606 0.00001 0.00000 0.00028 0.00028 2.09633 A30 2.08805 0.00000 -0.00002 -0.00034 -0.00036 2.08770 A31 2.09961 0.00001 0.00000 -0.00006 -0.00007 2.09955 A32 2.09666 -0.00002 0.00033 -0.00021 0.00012 2.09678 A33 2.08691 0.00001 -0.00033 0.00027 -0.00006 2.08685 A34 2.09968 -0.00002 0.00005 -0.00007 -0.00001 2.09966 A35 2.08608 0.00002 -0.00005 0.00006 0.00001 2.08609 A36 2.09743 0.00000 0.00000 0.00001 0.00000 2.09743 A37 2.08877 0.00002 -0.00002 0.00009 0.00007 2.08884 A38 2.09720 -0.00001 0.00009 -0.00010 -0.00001 2.09720 A39 2.09719 0.00000 -0.00006 0.00000 -0.00006 2.09713 A40 2.09648 0.00001 -0.00002 -0.00005 -0.00007 2.09641 A41 2.09691 -0.00001 -0.00001 0.00006 0.00005 2.09696 A42 2.08973 0.00000 0.00001 0.00001 0.00001 2.08974 A43 2.10343 -0.00003 0.00021 -0.00022 -0.00001 2.10342 A44 2.08183 -0.00002 -0.00048 0.00014 -0.00034 2.08149 A45 2.09791 0.00005 0.00027 0.00009 0.00035 2.09826 A46 2.10315 0.00000 -0.00008 -0.00014 -0.00022 2.10294 A47 2.07808 0.00000 -0.00024 -0.00004 -0.00029 2.07779 A48 2.10193 0.00000 0.00033 0.00018 0.00051 2.10243 A49 2.09596 0.00000 0.00003 -0.00003 0.00001 2.09597 A50 2.08977 0.00000 0.00003 0.00005 0.00009 2.08985 A51 2.09740 0.00000 -0.00007 -0.00002 -0.00009 2.09731 A52 2.08951 0.00000 0.00009 0.00018 0.00027 2.08979 A53 2.09698 0.00000 -0.00004 -0.00010 -0.00013 2.09684 A54 2.09667 0.00000 -0.00006 -0.00008 -0.00014 2.09653 A55 2.09922 0.00000 -0.00017 -0.00015 -0.00032 2.09890 A56 2.09720 -0.00001 0.00006 -0.00002 0.00004 2.09724 A57 2.08676 0.00001 0.00011 0.00017 0.00028 2.08704 A58 2.09916 -0.00001 0.00011 -0.00009 0.00002 2.09918 A59 2.09602 0.00000 -0.00023 -0.00005 -0.00029 2.09573 A60 2.08800 0.00001 0.00012 0.00015 0.00027 2.08828 D1 -1.55296 -0.00003 -0.00685 -0.00148 -0.00833 -1.56129 D2 1.56628 -0.00005 -0.00666 -0.00190 -0.00856 1.55773 D3 2.87889 -0.00007 -0.00654 -0.00263 -0.00918 2.86971 D4 -0.28505 -0.00010 -0.00635 -0.00305 -0.00940 -0.29446 D5 0.66482 -0.00003 -0.00556 -0.00231 -0.00787 0.65695 D6 -2.49912 -0.00005 -0.00536 -0.00273 -0.00809 -2.50721 D7 -0.14921 -0.00003 0.00362 0.00022 0.00384 -0.14537 D8 2.99643 -0.00001 0.00306 -0.00039 0.00267 2.99910 D9 1.69999 0.00000 0.00242 0.00038 0.00279 1.70278 D10 -1.43756 0.00003 0.00185 -0.00023 0.00162 -1.43594 D11 -2.36711 -0.00005 0.00178 -0.00019 0.00158 -2.36553 D12 0.77853 -0.00003 0.00121 -0.00080 0.00041 0.77894 D13 -1.49098 -0.00005 0.00956 0.01170 0.02126 -1.46972 D14 1.63109 -0.00002 0.01171 0.01287 0.02459 1.65567 D15 2.94090 0.00006 0.00924 0.01161 0.02085 2.96175 D16 -0.22022 0.00008 0.01139 0.01278 0.02417 -0.19605 D17 0.72401 0.00003 0.00951 0.01240 0.02191 0.74592 D18 -2.43711 0.00005 0.01166 0.01357 0.02524 -2.41188 D19 3.10533 -0.00001 0.00018 0.00077 0.00095 3.10628 D20 -0.04384 -0.00002 0.00092 0.00002 0.00094 -0.04290 D21 -0.01479 0.00002 0.00001 0.00119 0.00119 -0.01360 D22 3.11922 0.00001 0.00075 0.00044 0.00119 3.12041 D23 -3.11551 0.00003 -0.00027 -0.00052 -0.00079 -3.11630 D24 0.02554 0.00000 -0.00178 0.00073 -0.00105 0.02449 D25 0.00348 0.00000 -0.00006 -0.00095 -0.00101 0.00248 D26 -3.13865 -0.00003 -0.00157 0.00030 -0.00126 -3.13991 D27 -3.13469 0.00002 -0.00151 0.00046 -0.00105 -3.13574 D28 0.00801 0.00002 -0.00065 0.00033 -0.00033 0.00768 D29 0.00281 0.00000 -0.00094 0.00107 0.00013 0.00294 D30 -3.13768 0.00000 -0.00008 0.00094 0.00086 -3.13682 D31 3.12172 -0.00002 0.00055 0.00000 0.00055 3.12227 D32 -0.02653 -0.00002 0.00020 0.00041 0.00061 -0.02592 D33 -0.01599 0.00000 0.00001 -0.00058 -0.00057 -0.01656 D34 3.11895 0.00001 -0.00035 -0.00017 -0.00052 3.11843 D35 3.10636 0.00002 0.00118 0.00210 0.00328 3.10964 D36 -0.04313 0.00002 0.00080 0.00282 0.00362 -0.03952 D37 -0.01649 0.00000 -0.00090 0.00097 0.00007 -0.01642 D38 3.11720 0.00000 -0.00127 0.00168 0.00041 3.11761 D39 -3.11843 -0.00002 -0.00138 -0.00231 -0.00370 -3.12212 D40 0.02302 -0.00002 -0.00206 -0.00156 -0.00362 0.01940 D41 0.00339 0.00000 0.00080 -0.00113 -0.00034 0.00306 D42 -3.13834 0.00000 0.00012 -0.00038 -0.00026 -3.13860 D43 0.01739 0.00000 0.00033 0.00020 0.00052 0.01792 D44 -3.13721 0.00000 -0.00029 0.00034 0.00006 -3.13716 D45 -3.11620 0.00000 0.00070 -0.00053 0.00017 -3.11603 D46 0.01238 0.00000 0.00009 -0.00039 -0.00029 0.01208 D47 -0.00503 0.00000 0.00036 -0.00121 -0.00085 -0.00588 D48 3.12855 -0.00001 0.00001 -0.00036 -0.00035 3.12819 D49 -3.13356 0.00000 0.00097 -0.00135 -0.00038 -3.13394 D50 0.00002 0.00000 0.00062 -0.00051 0.00012 0.00014 D51 -0.00803 0.00000 -0.00046 0.00105 0.00059 -0.00744 D52 3.13638 0.00000 0.00044 0.00012 0.00056 3.13694 D53 3.14158 0.00000 -0.00011 0.00020 0.00009 -3.14151 D54 0.00280 0.00000 0.00079 -0.00073 0.00006 0.00286 D55 0.00882 0.00000 -0.00012 0.00013 0.00000 0.00883 D56 -3.13263 0.00000 0.00055 -0.00062 -0.00007 -3.13270 D57 -3.13557 0.00000 -0.00101 0.00105 0.00004 -3.13554 D58 0.00616 0.00000 -0.00034 0.00030 -0.00004 0.00612 D59 0.00911 0.00000 0.00040 -0.00027 0.00012 0.00923 D60 -3.13480 0.00000 0.00055 -0.00019 0.00036 -3.13445 D61 -3.13359 0.00000 -0.00046 -0.00014 -0.00060 -3.13419 D62 0.00569 0.00000 -0.00031 -0.00006 -0.00037 0.00532 D63 -0.00792 0.00000 0.00108 -0.00103 0.00006 -0.00786 D64 3.14114 0.00000 -0.00027 0.00018 -0.00009 3.14104 D65 3.13601 0.00001 0.00093 -0.00111 -0.00017 3.13583 D66 0.00188 0.00000 -0.00043 0.00010 -0.00033 0.00155 D67 -0.00523 -0.00001 -0.00201 0.00152 -0.00050 -0.00573 D68 -3.13548 0.00000 -0.00001 0.00019 0.00018 -3.13529 D69 3.12890 0.00000 -0.00066 0.00031 -0.00035 3.12855 D70 -0.00134 0.00001 0.00135 -0.00101 0.00034 -0.00101 D71 0.01729 0.00000 0.00148 -0.00072 0.00076 0.01805 D72 -3.11758 0.00000 0.00184 -0.00113 0.00071 -3.11688 D73 -3.13561 0.00000 -0.00052 0.00060 0.00008 -3.13552 D74 0.01270 0.00000 -0.00016 0.00019 0.00003 0.01273 D75 0.01479 -0.00003 0.00052 -0.00102 -0.00051 0.01428 D76 -3.13721 -0.00001 -0.00020 -0.00028 -0.00048 -3.13769 D77 -3.11912 -0.00001 -0.00023 -0.00026 -0.00049 -3.11961 D78 0.01207 0.00000 -0.00095 0.00049 -0.00047 0.01160 D79 -0.00333 0.00001 -0.00099 0.00061 -0.00038 -0.00371 D80 3.13044 0.00001 -0.00053 0.00019 -0.00035 3.13009 D81 -3.13447 -0.00001 -0.00026 -0.00015 -0.00041 -3.13488 D82 -0.00070 -0.00001 0.00019 -0.00057 -0.00038 -0.00107 D83 -0.00795 0.00002 0.00094 -0.00037 0.00057 -0.00738 D84 3.13540 0.00001 0.00142 -0.00068 0.00074 3.13614 D85 3.14146 0.00001 0.00048 0.00005 0.00053 -3.14119 D86 0.00163 0.00001 0.00097 -0.00026 0.00071 0.00233 D87 0.00785 -0.00002 -0.00042 0.00055 0.00013 0.00798 D88 -3.13321 0.00001 0.00109 -0.00070 0.00039 -3.13282 D89 -3.13549 -0.00002 -0.00089 0.00086 -0.00004 -3.13553 D90 0.00664 0.00001 0.00061 -0.00039 0.00022 0.00686 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.081728 0.001800 NO RMS Displacement 0.016020 0.001200 NO Predicted change in Energy=-5.514060D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 23 20:26:29 2014, MaxMem= 1336934400 cpu: 10.0 (Enter /prod/G09/g09d1/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.269517 0.007144 -0.336781 2 6 0 -0.431643 -0.344969 -0.990346 3 6 0 1.465370 -1.274302 0.991813 4 6 0 1.004520 1.564609 0.638133 5 6 0 1.037430 2.791157 -0.059522 6 6 0 0.806441 3.999057 0.613339 7 6 0 0.560543 3.999345 1.997774 8 6 0 0.540460 2.784744 2.700918 9 6 0 0.755852 1.571372 2.025773 10 1 0 1.253201 2.789129 -1.134470 11 1 0 0.830851 4.942948 0.058941 12 1 0 0.392511 4.943373 2.526141 13 1 0 0.353998 2.776888 3.779934 14 1 0 0.729501 0.630087 2.583419 15 6 0 0.410348 -2.104018 1.421882 16 6 0 0.622364 -3.050937 2.438404 17 6 0 1.883537 -3.171341 3.042130 18 6 0 2.940042 -2.345326 2.618663 19 6 0 2.735198 -1.411329 1.593660 20 1 0 -0.579633 -2.015605 0.964267 21 1 0 -0.204520 -3.693720 2.758120 22 1 0 2.045994 -3.909458 3.834179 23 1 0 3.928647 -2.436877 3.080322 24 1 0 3.563464 -0.782701 1.246308 25 6 0 -0.556861 -1.269204 -2.048853 26 6 0 -1.821146 -1.605525 -2.553979 27 6 0 -2.975699 -1.008698 -2.018327 28 6 0 -2.857911 -0.078512 -0.973207 29 6 0 -1.593433 0.249693 -0.456905 30 1 0 -3.962309 -1.262581 -2.419308 31 1 0 -1.513829 0.969858 0.363344 32 46 0 2.856902 0.082464 -1.815268 33 1 0 0.349067 -1.715521 -2.475910 34 1 0 -1.904328 -2.327061 -3.373288 35 1 0 -3.752248 0.394465 -0.554180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.856091 0.000000 3 C 1.856239 2.896769 0.000000 4 C 1.856442 2.891538 2.897738 0.000000 5 C 2.807395 3.586070 4.220947 1.411462 0.000000 6 C 4.129472 4.793247 5.327828 2.442619 1.401827 7 C 4.678724 5.365292 5.444448 2.823770 2.433024 8 C 4.180215 4.936144 4.500261 2.441140 2.804826 9 C 2.879639 3.765565 3.109718 1.409761 2.432204 10 H 2.894134 3.561185 4.591031 2.168736 1.096392 11 H 4.971035 5.536873 6.318786 3.432026 2.164928 12 H 5.773371 6.404020 6.493433 3.918568 3.425435 13 H 5.045493 5.754893 5.041915 3.429827 3.899834 14 H 3.034344 3.882111 2.588708 2.175570 3.427854 15 C 2.878901 3.101943 1.409418 3.798174 5.152721 16 C 4.179991 4.493275 2.441254 4.968932 6.367258 17 C 4.679405 5.441443 2.824433 5.383409 6.774033 18 C 4.130305 5.328662 2.443029 4.791277 6.097218 19 C 2.808361 4.224108 1.411899 3.572741 4.824553 20 H 3.033742 2.575546 2.175391 3.928592 5.173779 21 H 5.044561 5.031572 3.429571 5.797081 7.178801 22 H 5.774045 6.490016 3.919211 6.423767 7.815136 23 H 4.972003 6.321277 3.432373 5.525097 6.749082 24 H 2.896934 4.599469 2.169894 3.525328 4.567112 25 C 2.809966 1.410790 3.651725 4.205746 4.794344 26 C 4.131448 2.442267 4.845981 5.312600 5.807288 27 C 4.677755 2.823031 5.371647 5.433308 5.863533 28 C 4.177084 2.440916 4.897139 4.496069 4.923769 29 C 2.875715 1.409942 3.711822 3.110863 3.679455 30 H 5.772445 3.917850 6.410583 6.481538 6.855565 31 H 3.027211 2.175402 3.782440 2.602175 3.163047 32 Pd 2.170574 3.417269 3.414217 3.412807 3.705421 33 H 2.896666 2.166754 3.669592 4.570135 5.159741 34 H 4.974151 3.431604 5.614025 6.300634 6.769871 35 H 5.041369 3.429784 5.691960 5.041596 5.378646 6 7 8 9 10 6 C 0.000000 7 C 1.406103 0.000000 8 C 2.429669 1.403592 0.000000 9 C 2.809126 2.435977 1.405164 0.000000 10 H 2.172178 3.428608 3.901055 3.423073 0.000000 11 H 1.094935 2.173138 3.423773 3.904047 2.498309 12 H 2.172989 1.094804 2.170741 3.428233 4.333778 13 H 3.424285 2.170981 1.095037 2.166065 4.996007 14 H 3.903473 3.423949 2.166123 1.094386 4.331100 15 C 6.169130 6.132312 5.054983 3.740661 5.584642 16 C 7.284721 7.064308 5.842156 4.642609 6.875301 17 C 7.646815 7.366120 6.115164 4.979757 7.305376 18 C 6.987473 6.804584 5.664131 4.523575 6.579823 19 C 5.826955 5.845324 4.863118 3.605694 5.223299 20 H 6.182274 6.208684 5.226271 3.971991 5.554227 21 H 8.049904 7.768313 6.521408 5.401836 7.700944 22 H 8.628726 8.253975 6.954369 5.913907 8.377772 23 H 7.566732 7.344453 6.236111 5.219652 7.227284 24 H 5.555812 5.696508 4.897051 3.745920 4.874771 25 C 6.058088 6.736571 6.340263 5.137574 4.536793 26 C 6.953234 7.602991 7.243314 6.140661 5.547937 27 C 6.804988 7.329022 7.001775 6.077498 5.752242 28 C 5.707116 6.094381 5.765966 4.977477 5.015039 29 C 4.578488 4.972419 4.577317 3.664651 3.874423 30 H 7.721578 8.225246 7.929217 7.074678 6.728202 31 H 3.823898 4.018976 3.602522 2.876967 3.634508 32 Pd 5.044029 5.929124 5.750144 4.624376 3.218909 33 H 6.512224 7.260734 6.862111 5.588764 4.786313 34 H 7.953693 8.657211 8.306836 7.171067 6.415426 35 H 5.927717 6.173151 5.893763 5.325808 5.579039 11 12 13 14 15 11 H 0.000000 12 H 2.505837 0.000000 13 H 4.331859 2.503426 0.000000 14 H 4.998404 4.326810 2.486243 0.000000 15 C 7.189866 7.133402 5.420961 2.987701 0.000000 16 C 8.343112 7.998095 5.986256 3.685437 1.405320 17 C 8.709148 8.266680 6.185893 3.999133 2.436117 18 C 8.007485 7.721633 5.854336 3.706860 2.808890 19 C 6.808725 6.836661 5.290658 3.028171 2.431923 20 H 7.157551 7.198047 5.636278 3.366774 1.094208 21 H 9.107667 8.660810 6.574557 4.426988 2.165813 22 H 9.700211 9.100417 6.897319 4.889276 3.428429 23 H 8.554935 8.202406 6.360104 4.459564 3.903799 24 H 6.454462 6.669396 5.421311 3.437322 3.423280 25 C 6.705175 7.773544 7.153690 5.169137 3.698434 26 C 7.532791 8.578809 8.003452 6.156023 4.586451 27 C 7.363895 8.211223 7.683578 6.131084 4.949756 28 C 6.315644 6.930369 6.407965 5.101101 4.529972 29 C 5.307532 5.905351 5.303773 3.845035 3.617311 30 H 8.223423 9.051839 8.566120 7.114953 5.880722 31 H 4.623378 4.909240 4.292693 3.174383 3.777787 32 Pd 5.589441 6.967747 6.695576 4.916724 4.609281 33 H 7.140924 8.328462 7.701775 5.589581 3.917584 34 H 8.492022 9.640433 9.072977 7.152911 5.329272 35 H 6.486094 6.881858 6.428198 5.475958 5.241607 16 17 18 19 20 16 C 0.000000 17 C 1.403403 0.000000 18 C 2.429405 1.406352 0.000000 19 C 2.804634 2.433317 1.401764 0.000000 20 H 2.165593 3.423514 3.903057 3.427738 0.000000 21 H 1.095045 2.171065 3.424307 3.899643 2.484893 22 H 2.170707 1.094783 2.173317 3.425722 4.326314 23 H 3.423541 2.173332 1.094921 2.164771 4.997974 24 H 3.900777 3.428226 2.171131 1.096290 4.331842 25 C 4.969972 5.957497 5.930605 4.911797 3.104275 26 C 5.743156 6.891508 7.069119 6.164486 3.753341 27 C 6.081057 7.341487 7.634412 6.769262 3.956117 28 C 5.708477 6.940450 7.187227 6.296671 3.563240 29 C 4.918001 6.003003 6.061818 5.069601 2.859912 30 H 6.914825 8.224632 8.613706 7.809137 4.843358 31 H 5.003597 5.988950 5.992818 5.023739 3.185407 32 Pd 5.736296 5.926972 5.055771 3.723845 4.892594 33 H 5.099854 5.909549 5.750172 4.727320 3.575940 34 H 6.378396 7.497888 7.705306 6.858159 4.546010 35 H 6.321676 7.576971 7.896843 7.068313 4.263754 21 22 23 24 25 21 H 0.000000 22 H 2.503849 0.000000 23 H 4.332036 2.506227 0.000000 24 H 4.995729 4.333174 2.496650 0.000000 25 C 5.395314 6.953838 6.913153 5.298288 0.000000 26 C 5.932321 7.814822 8.092998 6.641781 1.402384 27 C 6.140296 8.239153 8.700915 7.312290 2.433017 28 C 5.833782 7.863548 8.249264 6.830534 2.805279 29 C 5.274085 6.996954 7.086819 5.528143 2.432247 30 H 6.843769 9.067070 9.689793 8.384765 3.425544 31 H 5.403536 6.966115 6.971969 5.443344 3.427518 32 Pd 6.674410 6.964859 5.609146 3.258986 3.679042 33 H 5.622704 6.892760 6.648719 5.005738 1.096486 34 H 6.507786 8.369982 8.699698 7.322737 2.165377 35 H 6.345941 8.449914 8.956687 7.625426 3.900300 26 27 28 29 30 26 C 0.000000 27 C 1.405745 0.000000 28 C 2.430121 1.404064 0.000000 29 C 2.809164 2.435620 1.404703 0.000000 30 H 2.172631 1.094824 2.170926 3.427765 0.000000 31 H 3.903565 3.424049 2.166104 1.094433 4.326892 32 Pd 5.027837 5.937265 5.778760 4.656028 6.976794 33 H 2.174401 3.429730 3.901617 3.422243 4.335472 34 H 1.094898 2.172979 3.424278 3.904050 2.505689 35 H 3.424662 2.171548 1.095048 2.165850 2.503723 31 32 33 34 35 31 H 0.000000 32 Pd 4.963578 0.000000 33 H 4.329319 3.155700 0.000000 34 H 4.998459 5.559007 2.501411 0.000000 35 H 2.486654 6.735618 4.996586 4.332307 0.000000 Symmetry turned off by external request. Stoichiometry C18H15PPd Framework group C1[X(C18H15PPd)] Deg. of freedom 99 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2188472 0.2186486 0.2093571 Leave Link 202 at Thu Jan 23 20:26:29 2014, MaxMem= 1336934400 cpu: 0.0 (Enter /prod/G09/g09d1/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 457 basis functions, 802 primitive gaussians, 479 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1720.4784128138 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0246866624 Hartrees. Nuclear repulsion after empirical dispersion term = 1720.4537261514 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 35 GePol: Total number of spheres = 35 GePol: Number of exposed spheres = 35 (100.00%) GePol: Number of points = 2786 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.58D-08 GePol: Maximum weight of points = 0.21314 GePol: Number of points with low weight = 140 GePol: Fraction of low-weight points (<1% of avg) = 5.03% GePol: Cavity surface area = 314.686 Ang**2 GePol: Cavity volume = 294.623 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0118252607 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1720.4419008907 Hartrees. Leave Link 301 at Thu Jan 23 20:26:30 2014, MaxMem= 1336934400 cpu: 0.6 (Enter /prod/G09/g09d1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10966 LenP2D= 32756. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 1.22D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 474 474 474 474 474 MxSgAt= 35 MxSgA2= 35. Leave Link 302 at Thu Jan 23 20:26:31 2014, MaxMem= 1336934400 cpu: 6.0 (Enter /prod/G09/g09d1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 23 20:26:32 2014, MaxMem= 1336934400 cpu: 0.4 (Enter /prod/G09/g09d1/l401.exe) Initial guess from the checkpoint file: "/cescascratch/mbesora/PBEDTolPdPPh3.chk" B after Tr= 0.003828 -0.001190 0.001939 Rot= 1.000000 0.000136 0.000767 0.000253 Ang= 0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.60D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1163.71808209716 Leave Link 401 at Thu Jan 23 20:26:50 2014, MaxMem= 1336934400 cpu: 69.2 (Enter /prod/G09/g09d1/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 712691 IEndB= 712691 NGot= 1336934400 MDV= 1336468270 LenX= 1336468270 LenY= 1336238350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 23285388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2781. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1785 504. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 694. Iteration 1 A^-1*A deviation from orthogonality is 4.10D-15 for 1953 1938. E= -1163.22277549079 DIIS: error= 4.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1163.22277549079 IErMin= 1 ErrMin= 4.52D-03 ErrMax= 4.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-03 BMatP= 7.57D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.318 Goal= None Shift= 0.000 GapD= 0.318 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.12D-03 MaxDP=2.72D-01 OVMax= 2.28D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.09D-03 CP: 1.00D+00 E= -1163.22766893945 Delta-E= -0.004893448656 Rises=F Damp=F DIIS: error= 4.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1163.22766893945 IErMin= 2 ErrMin= 4.29D-04 ErrMax= 4.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-05 BMatP= 7.57D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.29D-03 Coeff-Com: 0.143D-01 0.986D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.143D-01 0.986D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.86D-03 MaxDP=1.76D-01 DE=-4.89D-03 OVMax= 8.83D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.69D-03 CP: 1.01D+00 9.93D-01 E= -1163.22708006364 Delta-E= 0.000588875811 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1163.22766893945 IErMin= 2 ErrMin= 4.29D-04 ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-04 BMatP= 8.43D-05 IDIUse=3 WtCom= 2.34D-01 WtEn= 7.66D-01 Coeff-Com: 0.663D-03 0.738D+00 0.261D+00 Coeff-En: 0.000D+00 0.817D+00 0.183D+00 Coeff: 0.155D-03 0.798D+00 0.201D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.22D-03 MaxDP=1.37D-01 DE= 5.89D-04 OVMax= 4.83D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.57D-04 CP: 1.00D+00 9.90D-01 4.40D-01 E= -1163.22772432655 Delta-E= -0.000644262918 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1163.22772432655 IErMin= 4 ErrMin= 2.85D-04 ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-05 BMatP= 8.43D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: 0.489D-05 0.503D+00 0.101D+00 0.396D+00 Coeff-En: 0.000D+00 0.339D+00 0.000D+00 0.661D+00 Coeff: 0.487D-05 0.503D+00 0.101D+00 0.397D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.61D-04 MaxDP=2.84D-02 DE=-6.44D-04 OVMax= 1.82D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.95D-04 CP: 1.00D+00 9.88D-01 2.74D-01 7.76D-01 E= -1163.22776113013 Delta-E= -0.000036803574 Rises=F Damp=F DIIS: error= 4.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1163.22776113013 IErMin= 5 ErrMin= 4.44D-05 ErrMax= 4.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 3.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-04 0.237D+00 0.257D-01 0.299D+00 0.439D+00 Coeff: -0.244D-04 0.237D+00 0.257D-01 0.299D+00 0.439D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=9.85D-05 MaxDP=6.12D-03 DE=-3.68D-05 OVMax= 4.20D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.77D-05 CP: 1.01D+00 9.92D-01 2.72D-01 6.83D-01 7.61D-01 E= -1163.22776284784 Delta-E= -0.000001717717 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1163.22776284784 IErMin= 6 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-08 BMatP= 1.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.939D-05 0.122D+00 0.998D-02 0.168D+00 0.276D+00 0.424D+00 Coeff: -0.939D-05 0.122D+00 0.998D-02 0.168D+00 0.276D+00 0.424D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.32D-05 MaxDP=2.08D-03 DE=-1.72D-06 OVMax= 9.88D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 9.91D-01 2.72D-01 7.01D-01 7.57D-01 CP: 9.29D-01 E= -1163.22776294469 Delta-E= -0.000000096847 Rises=F Damp=F DIIS: error= 4.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1163.22776294469 IErMin= 7 ErrMin= 4.26D-06 ErrMax= 4.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-09 BMatP= 9.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-05 0.403D-01 0.232D-02 0.603D-01 0.103D+00 0.253D+00 Coeff-Com: 0.541D+00 Coeff: -0.247D-05 0.403D-01 0.232D-02 0.603D-01 0.103D+00 0.253D+00 Coeff: 0.541D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=7.01D-06 MaxDP=6.05D-04 DE=-9.68D-08 OVMax= 3.36D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.20D-06 CP: 1.00D+00 9.91D-01 2.72D-01 7.04D-01 7.64D-01 CP: 9.24D-01 8.82D-01 E= -1163.22776295064 Delta-E= -0.000000005954 Rises=F Damp=F DIIS: error= 2.58D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1163.22776295064 IErMin= 8 ErrMin= 2.58D-06 ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 7.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-05 0.112D-01 0.187D-03 0.188D-01 0.334D-01 0.123D+00 Coeff-Com: 0.402D+00 0.412D+00 Coeff: -0.162D-05 0.112D-01 0.187D-03 0.188D-01 0.334D-01 0.123D+00 Coeff: 0.402D+00 0.412D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=2.98D-04 DE=-5.95D-09 OVMax= 1.70D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 9.91D-01 2.72D-01 7.06D-01 7.62D-01 CP: 9.30D-01 8.95D-01 7.01D-01 E= -1163.22776295308 Delta-E= -0.000000002440 Rises=F Damp=F DIIS: error= 6.80D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1163.22776295308 IErMin= 9 ErrMin= 6.80D-07 ErrMax= 6.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 2.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-05 0.246D-02-0.165D-03 0.508D-02 0.977D-02 0.507D-01 Coeff-Com: 0.201D+00 0.272D+00 0.459D+00 Coeff: -0.109D-05 0.246D-02-0.165D-03 0.508D-02 0.977D-02 0.507D-01 Coeff: 0.201D+00 0.272D+00 0.459D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=1.39D-04 DE=-2.44D-09 OVMax= 5.42D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.36D-07 CP: 1.00D+00 9.91D-01 2.72D-01 7.04D-01 7.64D-01 CP: 9.34D-01 8.76D-01 6.78D-01 7.46D-01 E= -1163.22776295319 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1163.22776295319 IErMin=10 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-06 0.706D-03-0.118D-03 0.178D-02 0.365D-02 0.221D-01 Coeff-Com: 0.945D-01 0.136D+00 0.287D+00 0.454D+00 Coeff: -0.566D-06 0.706D-03-0.118D-03 0.178D-02 0.365D-02 0.221D-01 Coeff: 0.945D-01 0.136D+00 0.287D+00 0.454D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.34D-07 MaxDP=4.35D-05 DE=-1.07D-10 OVMax= 1.62D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.32D-07 CP: 1.00D+00 9.91D-01 2.72D-01 7.05D-01 7.64D-01 CP: 9.36D-01 8.83D-01 6.63D-01 7.13D-01 8.07D-01 E= -1163.22776295343 Delta-E= -0.000000000237 Rises=F Damp=F DIIS: error= 5.62D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1163.22776295343 IErMin=11 ErrMin= 5.62D-08 ErrMax= 5.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-12 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-06 0.400D-05-0.468D-04 0.222D-03 0.603D-03 0.513D-02 Coeff-Com: 0.250D-01 0.391D-01 0.106D+00 0.297D+00 0.527D+00 Coeff: -0.143D-06 0.400D-05-0.468D-04 0.222D-03 0.603D-03 0.513D-02 Coeff: 0.250D-01 0.391D-01 0.106D+00 0.297D+00 0.527D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=8.05D-08 MaxDP=4.70D-06 DE=-2.37D-10 OVMax= 5.83D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 5.28D-08 CP: 1.00D+00 9.91D-01 2.72D-01 7.05D-01 7.64D-01 CP: 9.36D-01 8.84D-01 6.67D-01 7.19D-01 7.95D-01 CP: 8.72D-01 E= -1163.22776295337 Delta-E= 0.000000000062 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1163.22776295343 IErMin=12 ErrMin= 1.60D-08 ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-13 BMatP= 2.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-07-0.860D-04-0.175D-04-0.687D-04-0.309D-04 0.780D-03 Coeff-Com: 0.537D-02 0.983D-02 0.360D-01 0.145D+00 0.354D+00 0.449D+00 Coeff: -0.186D-07-0.860D-04-0.175D-04-0.687D-04-0.309D-04 0.780D-03 Coeff: 0.537D-02 0.983D-02 0.360D-01 0.145D+00 0.354D+00 0.449D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.42D-08 MaxDP=3.52D-06 DE= 6.23D-11 OVMax= 1.69D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 9.91D-01 2.72D-01 7.05D-01 7.64D-01 CP: 9.36D-01 8.84D-01 6.70D-01 7.29D-01 7.93D-01 CP: 7.90D-01 5.41D-01 E= -1163.22776295336 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 2.50D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1163.22776295343 IErMin=13 ErrMin= 2.50D-09 ErrMax= 2.50D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-15 BMatP= 3.64D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-08-0.415D-04-0.590D-05-0.445D-04-0.473D-04 0.105D-03 Coeff-Com: 0.123D-02 0.268D-02 0.116D-01 0.539D-01 0.140D+00 0.208D+00 Coeff-Com: 0.583D+00 Coeff: -0.283D-08-0.415D-04-0.590D-05-0.445D-04-0.473D-04 0.105D-03 Coeff: 0.123D-02 0.268D-02 0.116D-01 0.539D-01 0.140D+00 0.208D+00 Coeff: 0.583D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=8.07D-09 MaxDP=5.89D-07 DE= 1.14D-11 OVMax= 3.27D-08 Error on total polarization charges = 0.05868 SCF Done: E(RPBE-PBE) = -1163.22776295 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0792 KE= 1.077902101299D+03 PE=-6.136924891442D+03 EE= 2.175353126299D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -7.42 (included in total energy above) Leave Link 502 at Thu Jan 23 20:32:36 2014, MaxMem= 1336934400 cpu: 1355.3 (Enter /prod/G09/g09d1/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10966 LenP2D= 32756. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 193 Leave Link 701 at Thu Jan 23 20:32:53 2014, MaxMem= 1336934400 cpu: 65.7 (Enter /prod/G09/g09d1/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jan 23 20:32:53 2014, MaxMem= 1336934400 cpu: 0.2 (Enter /prod/G09/g09d1/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Thu Jan 23 20:34:59 2014, MaxMem= 1336934400 cpu: 499.3 (Enter /prod/G09/g09d1/l716.exe) Dipole =-3.56030399D-01-1.28860163D-02 3.07627840D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000038871 0.000053081 -0.000056799 2 6 -0.000017431 0.000077350 0.000040495 3 6 0.000085529 -0.000012385 -0.000085032 4 6 0.000010291 -0.000045946 0.000029803 5 6 0.000027941 -0.000025364 -0.000042079 6 6 0.000008758 0.000011117 -0.000032825 7 6 -0.000027401 -0.000002460 0.000051700 8 6 -0.000013236 0.000034084 0.000025224 9 6 0.000047359 -0.000034934 -0.000065907 10 1 -0.000030694 0.000029900 0.000031227 11 1 -0.000017208 -0.000013684 0.000017706 12 1 -0.000001751 -0.000017550 0.000005374 13 1 -0.000004092 -0.000009876 -0.000007356 14 1 -0.000013246 -0.000002338 0.000012045 15 6 -0.000075435 0.000005181 0.000018929 16 6 -0.000006412 -0.000020215 -0.000011272 17 6 0.000005410 0.000009494 0.000014810 18 6 0.000035679 -0.000040417 -0.000010356 19 6 0.000015344 0.000031083 0.000012177 20 1 0.000037505 0.000025402 0.000015618 21 1 0.000023459 0.000002548 -0.000002070 22 1 -0.000002568 0.000005278 -0.000014882 23 1 -0.000015189 -0.000000281 -0.000005383 24 1 -0.000016536 -0.000010287 0.000011312 25 6 0.000064684 -0.000008175 -0.000015953 26 6 0.000049308 -0.000000527 -0.000055188 27 6 -0.000069964 0.000029156 0.000004753 28 6 0.000011151 -0.000077415 0.000008099 29 6 0.000001445 0.000009513 0.000038187 30 1 0.000019630 -0.000001227 0.000000413 31 1 -0.000013286 -0.000029965 -0.000016477 32 46 -0.000062653 0.000035407 0.000107642 33 1 -0.000035454 0.000013468 -0.000030049 34 1 0.000011617 0.000006843 0.000009607 35 1 0.000006315 -0.000025861 -0.000003495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107642 RMS 0.000033233 Leave Link 716 at Thu Jan 23 20:34:59 2014, MaxMem= 1336934400 cpu: 0.1 (Enter /prod/G09/g09d1/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140015 RMS 0.000035499 Search for a local minimum. Step number 9 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35499D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.24D-06 DEPred=-5.51D-06 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 8.4853D-01 1.8401D-01 Trust test= 9.51D-01 RLast= 6.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00310 0.00474 0.01328 0.01358 Eigenvalues --- 0.01467 0.01858 0.01940 0.01956 0.01973 Eigenvalues --- 0.01974 0.01978 0.01980 0.01983 0.01985 Eigenvalues --- 0.01990 0.01991 0.01993 0.01993 0.01996 Eigenvalues --- 0.02000 0.02001 0.02001 0.02006 0.02009 Eigenvalues --- 0.02009 0.02011 0.02098 0.02537 0.02584 Eigenvalues --- 0.07443 0.07735 0.10138 0.15606 0.15962 Eigenvalues --- 0.15990 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16002 Eigenvalues --- 0.16013 0.16063 0.16133 0.17826 0.19731 Eigenvalues --- 0.21946 0.21964 0.21996 0.22004 0.22029 Eigenvalues --- 0.22068 0.22194 0.22312 0.22418 0.23182 Eigenvalues --- 0.23429 0.23462 0.23539 0.24549 0.26400 Eigenvalues --- 0.29415 0.34264 0.34464 0.34488 0.34528 Eigenvalues --- 0.34610 0.34615 0.34621 0.34622 0.34626 Eigenvalues --- 0.34630 0.34635 0.34643 0.34744 0.34893 Eigenvalues --- 0.35004 0.40394 0.40433 0.40462 0.40513 Eigenvalues --- 0.40598 0.40678 0.43700 0.43751 0.44041 Eigenvalues --- 0.44104 0.44173 0.44285 0.44417 0.44544 Eigenvalues --- 0.44642 0.44726 0.44781 0.46182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.14373903D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.15D-05 SmlDif= 1.00D-05 RMS Error= 0.2608928999D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.00054 -2.24264 0.46165 0.12494 0.65552 Iteration 1 RMS(Cart)= 0.00955236 RMS(Int)= 0.00003391 Iteration 2 RMS(Cart)= 0.00005710 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 ITry= 1 IFail=0 DXMaxC= 3.79D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50750 -0.00001 0.00010 -0.00015 -0.00005 3.50745 R2 3.50778 0.00001 0.00008 0.00014 0.00022 3.50800 R3 3.50817 -0.00010 0.00000 -0.00023 -0.00023 3.50794 R4 4.10179 -0.00012 0.00035 -0.00049 -0.00014 4.10165 R5 2.66601 0.00005 0.00005 -0.00003 0.00002 2.66603 R6 2.66440 0.00000 0.00003 0.00001 0.00003 2.66444 R7 2.66341 0.00003 0.00021 0.00004 0.00026 2.66367 R8 2.66810 0.00002 -0.00023 0.00011 -0.00011 2.66799 R9 2.66728 0.00001 -0.00008 0.00015 0.00008 2.66735 R10 2.66406 -0.00005 -0.00007 -0.00002 -0.00009 2.66397 R11 2.64907 -0.00002 0.00005 -0.00008 -0.00003 2.64904 R12 2.07188 -0.00003 0.00001 -0.00011 -0.00010 2.07178 R13 2.65715 0.00003 -0.00006 0.00011 0.00005 2.65720 R14 2.06913 -0.00002 0.00000 -0.00007 -0.00006 2.06906 R15 2.65240 -0.00001 0.00009 -0.00010 -0.00001 2.65239 R16 2.06888 -0.00002 0.00001 -0.00006 -0.00006 2.06882 R17 2.65538 0.00003 -0.00004 0.00012 0.00009 2.65547 R18 2.06932 -0.00002 -0.00001 -0.00005 -0.00005 2.06927 R19 2.06809 0.00000 0.00001 -0.00010 -0.00009 2.06800 R20 2.65567 0.00000 -0.00012 0.00003 -0.00008 2.65559 R21 2.06775 -0.00004 0.00010 -0.00019 -0.00009 2.06766 R22 2.65205 -0.00001 0.00016 -0.00004 0.00013 2.65217 R23 2.06934 -0.00001 0.00000 -0.00005 -0.00006 2.06928 R24 2.65762 0.00000 -0.00020 0.00004 -0.00016 2.65746 R25 2.06884 -0.00001 0.00002 -0.00006 -0.00004 2.06880 R26 2.64895 0.00004 0.00016 0.00001 0.00017 2.64913 R27 2.06910 -0.00002 0.00001 -0.00006 -0.00005 2.06905 R28 2.07169 -0.00003 0.00006 -0.00008 -0.00003 2.07166 R29 2.65012 -0.00002 -0.00005 0.00004 -0.00001 2.65011 R30 2.07206 -0.00003 -0.00002 -0.00007 -0.00009 2.07197 R31 2.65647 0.00002 -0.00002 0.00007 0.00005 2.65652 R32 2.06906 -0.00001 0.00001 -0.00006 -0.00005 2.06901 R33 2.65330 -0.00002 0.00002 -0.00003 -0.00001 2.65329 R34 2.06892 -0.00002 0.00001 -0.00007 -0.00006 2.06886 R35 2.65450 0.00003 0.00004 0.00003 0.00007 2.65457 R36 2.06934 -0.00002 -0.00001 -0.00004 -0.00005 2.06929 R37 2.06818 -0.00003 -0.00004 -0.00001 -0.00005 2.06813 A1 1.79032 -0.00009 -0.00059 0.00062 0.00003 1.79035 A2 1.78569 0.00014 0.00090 -0.00011 0.00079 1.78648 A3 2.02307 0.00000 0.00011 0.00032 0.00043 2.02351 A4 1.79092 0.00000 0.00020 0.00046 0.00065 1.79158 A5 2.02008 0.00006 0.00003 -0.00043 -0.00039 2.01969 A6 2.01860 -0.00010 -0.00057 -0.00070 -0.00127 2.01733 A7 2.05989 -0.00013 -0.00035 -0.00007 -0.00042 2.05947 A8 2.14359 0.00014 0.00036 0.00003 0.00040 2.14399 A9 2.07949 -0.00001 -0.00001 0.00002 0.00001 2.07950 A10 2.14817 -0.00012 -0.00042 0.00013 -0.00029 2.14788 A11 2.05668 0.00013 0.00029 -0.00001 0.00028 2.05696 A12 2.07833 -0.00001 0.00012 -0.00012 0.00000 2.07833 A13 2.05572 -0.00007 -0.00009 -0.00040 -0.00049 2.05523 A14 2.14852 0.00004 0.00003 0.00050 0.00053 2.14904 A15 2.07884 0.00002 0.00008 -0.00008 0.00000 2.07884 A16 2.10329 0.00000 -0.00003 0.00008 0.00005 2.10334 A17 2.08013 0.00003 -0.00009 0.00028 0.00019 2.08031 A18 2.09974 -0.00002 0.00012 -0.00036 -0.00024 2.09951 A19 2.09622 -0.00001 -0.00003 0.00000 -0.00003 2.09619 A20 2.08989 0.00000 -0.00005 -0.00001 -0.00006 2.08983 A21 2.09699 0.00001 0.00008 0.00002 0.00009 2.09709 A22 2.08928 0.00000 0.00003 -0.00006 -0.00003 2.08925 A23 2.09693 0.00000 0.00001 0.00002 0.00004 2.09697 A24 2.09695 0.00000 -0.00005 0.00004 0.00000 2.09694 A25 2.09942 0.00000 -0.00003 0.00009 0.00006 2.09949 A26 2.09703 0.00000 -0.00003 0.00001 -0.00002 2.09700 A27 2.08673 0.00000 0.00006 -0.00010 -0.00004 2.08670 A28 2.09915 -0.00001 -0.00003 -0.00002 -0.00005 2.09911 A29 2.09633 0.00002 0.00000 0.00029 0.00029 2.09663 A30 2.08770 -0.00001 0.00002 -0.00027 -0.00025 2.08745 A31 2.09955 0.00002 -0.00003 0.00002 -0.00001 2.09953 A32 2.09678 -0.00003 -0.00005 -0.00002 -0.00007 2.09671 A33 2.08685 0.00001 0.00008 0.00000 0.00008 2.08694 A34 2.09966 0.00000 -0.00012 0.00007 -0.00005 2.09961 A35 2.08609 0.00001 0.00019 0.00001 0.00019 2.08628 A36 2.09743 -0.00001 -0.00006 -0.00008 -0.00014 2.09729 A37 2.08884 0.00001 0.00014 -0.00004 0.00011 2.08894 A38 2.09720 -0.00001 -0.00012 0.00001 -0.00012 2.09708 A39 2.09713 0.00001 -0.00002 0.00003 0.00001 2.09714 A40 2.09641 0.00001 -0.00002 -0.00002 -0.00005 2.09637 A41 2.09696 -0.00001 -0.00001 0.00001 0.00000 2.09697 A42 2.08974 0.00001 0.00003 0.00001 0.00004 2.08979 A43 2.10342 -0.00001 -0.00007 0.00009 0.00001 2.10343 A44 2.08149 0.00001 -0.00053 0.00014 -0.00039 2.08110 A45 2.09826 0.00000 0.00060 -0.00023 0.00037 2.09863 A46 2.10294 0.00002 0.00003 -0.00001 0.00001 2.10295 A47 2.07779 0.00003 0.00012 0.00008 0.00020 2.07799 A48 2.10243 -0.00005 -0.00015 -0.00006 -0.00022 2.10222 A49 2.09597 -0.00001 0.00001 0.00000 0.00001 2.09598 A50 2.08985 0.00000 0.00002 -0.00001 0.00000 2.08986 A51 2.09731 0.00001 -0.00003 0.00001 -0.00001 2.09730 A52 2.08979 -0.00002 -0.00002 -0.00003 -0.00005 2.08974 A53 2.09684 0.00001 -0.00003 0.00004 0.00002 2.09686 A54 2.09653 0.00001 0.00005 -0.00002 0.00003 2.09656 A55 2.09890 0.00004 0.00004 0.00003 0.00007 2.09897 A56 2.09724 -0.00003 -0.00009 -0.00001 -0.00009 2.09715 A57 2.08704 -0.00001 0.00004 -0.00002 0.00002 2.08707 A58 2.09918 -0.00003 -0.00005 -0.00002 -0.00006 2.09911 A59 2.09573 0.00002 0.00007 0.00001 0.00009 2.09582 A60 2.08828 0.00001 -0.00003 0.00001 -0.00002 2.08825 D1 -1.56129 -0.00005 0.00005 -0.00029 -0.00023 -1.56153 D2 1.55773 -0.00007 0.00008 -0.00074 -0.00066 1.55707 D3 2.86971 -0.00006 -0.00025 -0.00093 -0.00117 2.86854 D4 -0.29446 -0.00009 -0.00021 -0.00138 -0.00160 -0.29605 D5 0.65695 -0.00004 -0.00028 -0.00015 -0.00044 0.65652 D6 -2.50721 -0.00006 -0.00025 -0.00061 -0.00086 -2.50807 D7 -0.14537 -0.00010 -0.01511 -0.00060 -0.01571 -0.16108 D8 2.99910 -0.00007 -0.01320 -0.00092 -0.01412 2.98498 D9 1.70278 0.00002 -0.01426 -0.00039 -0.01466 1.68812 D10 -1.43594 0.00005 -0.01235 -0.00072 -0.01307 -1.44900 D11 -2.36553 -0.00007 -0.01482 -0.00121 -0.01603 -2.38156 D12 0.77894 -0.00004 -0.01291 -0.00153 -0.01444 0.76450 D13 -1.46972 -0.00003 -0.00298 0.00229 -0.00069 -1.47040 D14 1.65567 -0.00002 -0.00145 0.00340 0.00195 1.65762 D15 2.96175 0.00002 -0.00267 0.00152 -0.00114 2.96061 D16 -0.19605 0.00004 -0.00114 0.00263 0.00149 -0.19455 D17 0.74592 0.00001 -0.00250 0.00217 -0.00033 0.74559 D18 -2.41188 0.00003 -0.00097 0.00328 0.00231 -2.40957 D19 3.10628 -0.00001 0.00021 -0.00108 -0.00087 3.10541 D20 -0.04290 -0.00003 -0.00029 -0.00051 -0.00079 -0.04370 D21 -0.01360 0.00001 0.00017 -0.00064 -0.00047 -0.01407 D22 3.12041 -0.00001 -0.00032 -0.00007 -0.00039 3.12002 D23 -3.11630 0.00004 0.00044 0.00068 0.00112 -3.11518 D24 0.02449 0.00001 -0.00033 0.00099 0.00067 0.02516 D25 0.00248 0.00002 0.00047 0.00022 0.00069 0.00317 D26 -3.13991 -0.00001 -0.00030 0.00053 0.00023 -3.13968 D27 -3.13574 0.00003 0.00183 -0.00067 0.00117 -3.13458 D28 0.00768 0.00001 0.00170 -0.00037 0.00134 0.00902 D29 0.00294 0.00000 -0.00010 -0.00034 -0.00044 0.00250 D30 -3.13682 -0.00002 -0.00023 -0.00004 -0.00027 -3.13709 D31 3.12227 -0.00002 -0.00121 0.00027 -0.00094 3.12134 D32 -0.02592 -0.00002 -0.00175 0.00025 -0.00150 -0.02742 D33 -0.01656 0.00001 0.00063 -0.00004 0.00059 -0.01597 D34 3.11843 0.00001 0.00008 -0.00006 0.00002 3.11846 D35 3.10964 0.00001 0.00109 0.00144 0.00253 3.11217 D36 -0.03952 0.00002 0.00137 0.00150 0.00287 -0.03664 D37 -0.01642 0.00000 -0.00037 0.00037 0.00000 -0.01642 D38 3.11761 0.00000 -0.00009 0.00043 0.00034 3.11796 D39 -3.12212 -0.00001 -0.00097 -0.00143 -0.00239 -3.12452 D40 0.01940 -0.00002 -0.00097 -0.00149 -0.00247 0.01693 D41 0.00306 0.00000 0.00058 -0.00031 0.00028 0.00333 D42 -3.13860 0.00000 0.00057 -0.00037 0.00020 -3.13840 D43 0.01792 0.00000 0.00015 -0.00020 -0.00004 0.01787 D44 -3.13716 0.00000 -0.00001 0.00009 0.00009 -3.13707 D45 -3.11603 0.00000 -0.00013 -0.00026 -0.00039 -3.11642 D46 0.01208 0.00000 -0.00029 0.00003 -0.00026 0.01182 D47 -0.00588 0.00000 -0.00014 -0.00005 -0.00018 -0.00607 D48 3.12819 0.00000 -0.00007 0.00002 -0.00005 3.12814 D49 -3.13394 0.00000 0.00002 -0.00034 -0.00031 -3.13425 D50 0.00014 -0.00001 0.00009 -0.00027 -0.00018 -0.00004 D51 -0.00744 0.00000 0.00035 0.00011 0.00046 -0.00698 D52 3.13694 0.00000 0.00002 -0.00002 0.00000 3.13694 D53 -3.14151 0.00000 0.00028 0.00004 0.00032 -3.14119 D54 0.00286 0.00000 -0.00005 -0.00009 -0.00014 0.00272 D55 0.00883 0.00000 -0.00057 0.00007 -0.00051 0.00832 D56 -3.13270 0.00000 -0.00057 0.00013 -0.00043 -3.13313 D57 -3.13554 0.00000 -0.00025 0.00020 -0.00005 -3.13559 D58 0.00612 0.00000 -0.00024 0.00027 0.00002 0.00615 D59 0.00923 0.00000 -0.00024 0.00016 -0.00008 0.00915 D60 -3.13445 -0.00001 -0.00035 0.00046 0.00010 -3.13434 D61 -3.13419 0.00002 -0.00011 -0.00014 -0.00025 -3.13443 D62 0.00532 0.00001 -0.00022 0.00016 -0.00007 0.00525 D63 -0.00786 0.00000 0.00006 0.00040 0.00045 -0.00741 D64 3.14104 0.00000 -0.00005 0.00017 0.00012 3.14117 D65 3.13583 0.00001 0.00017 0.00010 0.00027 3.13610 D66 0.00155 0.00000 0.00007 -0.00013 -0.00006 0.00149 D67 -0.00573 0.00001 0.00047 -0.00077 -0.00030 -0.00604 D68 -3.13529 0.00000 0.00015 -0.00018 -0.00004 -3.13533 D69 3.12855 0.00001 0.00057 -0.00055 0.00003 3.12858 D70 -0.00101 0.00000 0.00025 0.00004 0.00029 -0.00072 D71 0.01805 -0.00002 -0.00081 0.00060 -0.00022 0.01783 D72 -3.11688 -0.00001 -0.00026 0.00062 0.00035 -3.11652 D73 -3.13552 0.00000 -0.00049 0.00001 -0.00048 -3.13601 D74 0.01273 0.00000 0.00006 0.00003 0.00009 0.01282 D75 0.01428 -0.00002 -0.00056 0.00070 0.00014 0.01442 D76 -3.13769 0.00000 -0.00023 0.00043 0.00019 -3.13750 D77 -3.11961 -0.00001 -0.00007 0.00012 0.00006 -3.11956 D78 0.01160 0.00001 0.00026 -0.00015 0.00011 0.01171 D79 -0.00371 0.00001 0.00032 -0.00034 -0.00003 -0.00374 D80 3.13009 0.00001 0.00020 -0.00009 0.00012 3.13021 D81 -3.13488 -0.00001 -0.00002 -0.00006 -0.00008 -3.13496 D82 -0.00107 0.00000 -0.00013 0.00019 0.00006 -0.00101 D83 -0.00738 0.00002 0.00032 -0.00007 0.00025 -0.00713 D84 3.13614 0.00001 0.00027 -0.00006 0.00022 3.13636 D85 -3.14119 0.00001 0.00044 -0.00033 0.00011 -3.14108 D86 0.00233 0.00000 0.00039 -0.00031 0.00008 0.00241 D87 0.00798 -0.00003 -0.00072 0.00013 -0.00059 0.00739 D88 -3.13282 0.00000 0.00005 -0.00018 -0.00013 -3.13295 D89 -3.13553 -0.00002 -0.00067 0.00011 -0.00056 -3.13608 D90 0.00686 0.00001 0.00010 -0.00020 -0.00010 0.00676 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.037906 0.001800 NO RMS Displacement 0.009552 0.001200 NO Predicted change in Energy=-2.126529D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 23 20:35:02 2014, MaxMem= 1336934400 cpu: 7.6 (Enter /prod/G09/g09d1/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.268423 0.009356 -0.335082 2 6 0 -0.431300 -0.344918 -0.991133 3 6 0 1.464856 -1.273262 0.992454 4 6 0 1.001368 1.566153 0.640106 5 6 0 1.035060 2.792745 -0.057517 6 6 0 0.805671 4.000854 0.615485 7 6 0 0.560549 4.001321 2.000083 8 6 0 0.539431 2.786671 2.703100 9 6 0 0.753554 1.573079 2.027848 10 1 0 1.249833 2.790746 -1.132611 11 1 0 0.830613 4.944656 0.061027 12 1 0 0.393806 4.945450 2.528618 13 1 0 0.353574 2.778941 3.782194 14 1 0 0.726745 0.632008 2.585735 15 6 0 0.405819 -2.092556 1.432954 16 6 0 0.617865 -3.040015 2.448906 17 6 0 1.883208 -3.171419 3.041668 18 6 0 2.943504 -2.355668 2.608181 19 6 0 2.738379 -1.420992 1.583727 20 1 0 -0.587150 -1.995546 0.983745 21 1 0 -0.211984 -3.674741 2.776827 22 1 0 2.045652 -3.910038 3.833225 23 1 0 3.935181 -2.455902 3.061303 24 1 0 3.569148 -0.800429 1.227997 25 6 0 -0.553026 -1.268081 -2.050997 26 6 0 -1.815908 -1.607155 -2.557771 27 6 0 -2.972603 -1.014050 -2.022537 28 6 0 -2.858276 -0.084852 -0.976162 29 6 0 -1.595153 0.246336 -0.458354 30 1 0 -3.958122 -1.270147 -2.424710 31 1 0 -1.518328 0.965779 0.362759 32 46 0 2.858146 0.088761 -1.810736 33 1 0 0.354339 -1.711531 -2.477870 34 1 0 -1.896366 -2.327940 -3.377979 35 1 0 -3.754312 0.385035 -0.557360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.856063 0.000000 3 C 1.856354 2.896868 0.000000 4 C 1.856321 2.892347 2.898491 0.000000 5 C 2.806912 3.587029 4.221324 1.411503 0.000000 6 C 4.129137 4.795524 5.328502 2.442677 1.401812 7 C 4.678661 5.368513 5.445578 2.823810 2.433009 8 C 4.180366 4.939284 4.501753 2.441105 2.804763 9 C 2.879889 3.767869 3.111214 1.409711 2.432196 10 H 2.893532 3.560704 4.591111 2.168845 1.096339 11 H 4.970489 5.538868 6.319203 3.432022 2.164849 12 H 5.773279 6.407608 6.494562 3.918578 3.425411 13 H 5.045742 5.758400 5.043605 3.429753 3.899743 14 H 3.035175 3.884512 2.591024 2.175665 3.427918 15 C 2.878901 3.103417 1.409554 3.790704 5.146223 16 C 4.180010 4.494236 2.441323 4.963427 6.362177 17 C 4.679502 5.441465 2.824411 5.384211 6.774626 18 C 4.130622 5.327990 2.443067 4.798530 6.103627 19 C 2.808647 4.223115 1.411839 3.581991 4.832241 20 H 3.033494 2.578566 2.175430 3.914993 5.161736 21 H 5.044616 5.033223 3.429705 5.788330 7.170565 22 H 5.774125 6.489976 3.919169 6.424578 7.815783 23 H 4.972376 6.320177 3.432386 5.535916 6.759144 24 H 2.896948 4.597348 2.169585 3.541161 4.580944 25 C 2.809605 1.410801 3.651639 4.206074 4.794401 26 C 4.131168 2.442281 4.845513 5.313506 5.808477 27 C 4.677731 2.823076 5.371072 5.435032 5.866375 28 C 4.177260 2.440916 4.896656 4.498332 4.927731 29 C 2.876008 1.409960 3.711829 3.112950 3.682783 30 H 5.772386 3.917865 6.409813 6.483382 6.858757 31 H 3.027823 2.175450 3.782752 2.605041 3.167685 32 Pd 2.170501 3.417642 3.413830 3.411296 3.702560 33 H 2.896298 2.166852 3.669943 4.569862 5.158487 34 H 4.973737 3.431593 5.613452 6.301257 6.770534 35 H 5.041668 3.429782 5.691362 5.044350 5.383771 6 7 8 9 10 6 C 0.000000 7 C 1.406128 0.000000 8 C 2.429663 1.403587 0.000000 9 C 2.809194 2.436058 1.405212 0.000000 10 H 2.171977 3.428466 3.900945 3.423084 0.000000 11 H 1.094901 2.173189 3.423775 3.904081 2.497969 12 H 2.173010 1.094775 2.170709 3.428275 4.333605 13 H 3.424253 2.170938 1.095009 2.166060 4.995871 14 H 3.903490 3.423870 2.165972 1.094337 4.331267 15 C 6.160988 6.122166 5.043608 3.729839 5.580423 16 C 7.278086 7.055859 5.832755 4.634257 6.872002 17 C 7.647807 7.367668 6.117123 4.981387 7.305695 18 C 6.996180 6.816126 5.677343 4.535165 6.583891 19 C 5.836888 5.858138 4.877786 3.619564 5.228097 20 H 6.167039 6.189715 5.205283 3.952559 5.546355 21 H 8.038767 7.753843 6.505375 5.388214 7.695657 22 H 8.629809 8.255637 6.956421 5.915529 8.378147 23 H 7.580604 7.362748 6.256516 5.236742 7.233762 24 H 5.573535 5.718793 4.921626 3.768405 4.883465 25 C 6.059526 6.739280 6.343179 5.139680 4.535174 26 C 6.956435 7.607666 7.247765 6.143608 5.547195 27 C 6.810564 7.336116 7.007961 6.081373 5.753035 28 C 5.714091 6.102722 5.772957 4.981779 5.016981 29 C 4.584047 4.979044 4.583072 3.668497 3.875898 30 H 7.727868 8.233198 7.936006 7.078777 6.729276 31 H 3.830994 4.027043 3.609324 2.881454 3.637218 32 Pd 5.040206 5.925320 5.747162 4.622470 3.216713 33 H 6.511827 7.261630 6.863712 5.590128 4.783527 34 H 7.956279 8.661381 8.310950 7.173771 6.414139 35 H 5.936594 6.183532 5.902092 5.330629 5.582099 11 12 13 14 15 11 H 0.000000 12 H 2.505954 0.000000 13 H 4.331855 2.503364 0.000000 14 H 4.998387 4.326649 2.485979 0.000000 15 C 7.182268 7.122791 5.408617 2.975760 0.000000 16 C 8.336798 7.989005 5.975597 3.676184 1.405276 17 C 8.709928 8.268319 6.188291 4.001417 2.436101 18 C 8.015424 7.733926 5.869434 3.720313 2.808956 19 C 6.817599 6.849922 5.306599 3.043929 2.431988 20 H 7.143378 7.178184 5.613556 3.346152 1.094160 21 H 9.097064 8.645015 6.555962 4.412008 2.165868 22 H 9.701103 9.102212 6.899867 4.891413 3.428351 23 H 8.567861 8.222232 6.383664 4.478327 3.903836 24 H 6.470502 6.692498 5.447543 3.460431 3.423193 25 C 6.706206 7.776717 7.157264 5.171792 3.706353 26 C 7.535808 8.584336 8.008724 6.159106 4.593209 27 C 7.369659 8.219572 7.690588 6.134400 4.951498 28 C 6.322943 6.939990 6.415547 5.104251 4.526481 29 C 5.313032 5.912667 5.309791 3.847913 3.612665 30 H 8.230106 9.061367 8.573884 7.118337 5.882338 31 H 4.630338 4.917823 4.299315 3.177008 3.768431 32 Pd 5.585168 6.963504 6.692594 4.915989 4.614496 33 H 7.139864 8.329578 7.704073 5.592044 3.929679 34 H 8.494341 9.645464 9.078026 7.155969 5.338590 35 H 6.495697 6.894021 6.437177 5.479044 5.235122 16 17 18 19 20 16 C 0.000000 17 C 1.403470 0.000000 18 C 2.429463 1.406267 0.000000 19 C 2.804701 2.433291 1.401857 0.000000 20 H 2.165566 3.423506 3.903075 3.427715 0.000000 21 H 1.095015 2.171015 3.424251 3.899681 2.485073 22 H 2.170680 1.094764 2.173232 3.425706 4.326253 23 H 3.423565 2.173233 1.094892 2.164856 4.997964 24 H 3.900825 3.428322 2.171430 1.096275 4.331602 25 C 4.975928 5.957614 5.925918 4.905909 3.120901 26 C 5.748318 6.890871 7.063946 6.158587 3.768691 27 C 6.081925 7.340254 7.631764 6.766540 3.961244 28 C 5.705054 6.939130 7.187821 6.297686 3.556684 29 C 4.914236 6.002516 6.064113 5.072433 2.849869 30 H 6.915506 8.222972 8.610504 7.805987 4.848424 31 H 4.996170 5.988607 5.998489 5.030606 3.165780 32 Pd 5.740439 5.926643 5.050678 3.716998 4.901379 33 H 5.109544 5.910501 5.743397 4.718541 3.598589 34 H 6.386001 7.497234 7.698002 6.849959 4.566089 35 H 6.315421 7.575158 7.898915 7.071141 4.251246 21 22 23 24 25 21 H 0.000000 22 H 2.503649 0.000000 23 H 4.331913 2.506131 0.000000 24 H 4.995749 4.333350 2.497115 0.000000 25 C 5.405201 6.953929 6.905832 5.287988 0.000000 26 C 5.941836 7.814073 8.085134 6.631868 1.402378 27 C 6.142816 8.237693 8.697232 7.307949 2.433043 28 C 5.828816 7.861982 8.250700 6.832433 2.805259 29 C 5.268244 6.996324 7.090463 5.532585 2.432282 30 H 6.846284 9.065101 9.685379 8.379898 3.425543 31 H 5.391538 6.965607 6.980745 5.454406 3.427559 32 Pd 6.680971 6.964541 5.601078 3.245008 3.678972 33 H 5.637974 6.893757 6.637692 4.989845 1.096439 34 H 6.521706 8.369230 8.688364 7.308909 2.165351 35 H 6.336141 8.447750 8.960689 7.630590 3.900254 26 27 28 29 30 26 C 0.000000 27 C 1.405772 0.000000 28 C 2.430108 1.404059 0.000000 29 C 2.809219 2.435695 1.404738 0.000000 30 H 2.172639 1.094794 2.170916 3.427812 0.000000 31 H 3.903594 3.424074 2.166102 1.094408 4.326886 32 Pd 5.028018 5.937902 5.779630 4.656783 6.977470 33 H 2.174224 3.429628 3.901551 3.422310 4.335315 34 H 1.094872 2.172974 3.424243 3.904079 2.505690 35 H 3.424599 2.171463 1.095021 2.165874 2.503630 31 32 33 34 35 31 H 0.000000 32 Pd 4.964551 0.000000 33 H 4.329440 3.155181 0.000000 34 H 4.998462 5.558963 2.501165 0.000000 35 H 2.486666 6.736715 4.996495 4.332215 0.000000 Symmetry turned off by external request. Stoichiometry C18H15PPd Framework group C1[X(C18H15PPd)] Deg. of freedom 99 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2188001 0.2186811 0.2093378 Leave Link 202 at Thu Jan 23 20:35:02 2014, MaxMem= 1336934400 cpu: 0.0 (Enter /prod/G09/g09d1/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 457 basis functions, 802 primitive gaussians, 479 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1720.3791108873 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0246754606 Hartrees. Nuclear repulsion after empirical dispersion term = 1720.3544354268 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 35 GePol: Total number of spheres = 35 GePol: Number of exposed spheres = 35 (100.00%) GePol: Number of points = 2783 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.87D-11 GePol: Maximum weight of points = 0.21314 GePol: Number of points with low weight = 133 GePol: Fraction of low-weight points (<1% of avg) = 4.78% GePol: Cavity surface area = 314.740 Ang**2 GePol: Cavity volume = 294.640 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0118224825 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1720.3426129442 Hartrees. Leave Link 301 at Thu Jan 23 20:35:03 2014, MaxMem= 1336934400 cpu: 0.6 (Enter /prod/G09/g09d1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10968 LenP2D= 32758. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 1.23D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 474 474 474 474 474 MxSgAt= 35 MxSgA2= 35. Leave Link 302 at Thu Jan 23 20:35:04 2014, MaxMem= 1336934400 cpu: 5.0 (Enter /prod/G09/g09d1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 23 20:35:05 2014, MaxMem= 1336934400 cpu: 0.4 (Enter /prod/G09/g09d1/l401.exe) Initial guess from the checkpoint file: "/cescascratch/mbesora/PBEDTolPdPPh3.chk" B after Tr= 0.000222 0.002025 0.001245 Rot= 1.000000 -0.000216 0.000280 -0.000291 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.60D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1163.71777742888 Leave Link 401 at Thu Jan 23 20:35:21 2014, MaxMem= 1336934400 cpu: 62.3 (Enter /prod/G09/g09d1/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 712691 IEndB= 712691 NGot= 1336934400 MDV= 1336468270 LenX= 1336468270 LenY= 1336238350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 23235267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2755. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 2470 600. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2769 403. E= -1163.22604868396 DIIS: error= 3.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1163.22604868396 IErMin= 1 ErrMin= 3.83D-03 ErrMax= 3.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-03 BMatP= 2.55D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.317 Goal= None Shift= 0.000 GapD= 0.317 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.57D-03 MaxDP=1.41D-01 OVMax= 1.29D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.53D-03 CP: 9.97D-01 E= -1163.22774180410 Delta-E= -0.001693120138 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1163.22774180410 IErMin= 2 ErrMin= 2.03D-04 ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 2.55D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: 0.105D-01 0.990D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.105D-01 0.990D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.14D-03 MaxDP=1.19D-01 DE=-1.69D-03 OVMax= 4.33D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.93D-04 CP: 9.93D-01 9.98D-01 E= -1163.22761000665 Delta-E= 0.000131797451 Rises=F Damp=F DIIS: error= 5.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1163.22774180410 IErMin= 2 ErrMin= 2.03D-04 ErrMax= 5.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 2.00D-05 IDIUse=3 WtCom= 2.93D-01 WtEn= 7.07D-01 Coeff-Com: 0.729D-03 0.728D+00 0.272D+00 Coeff-En: 0.000D+00 0.810D+00 0.190D+00 Coeff: 0.214D-03 0.786D+00 0.214D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=7.30D-04 MaxDP=8.01D-02 DE= 1.32D-04 OVMax= 2.38D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.82D-04 CP: 9.96D-01 9.93D-01 4.73D-01 E= -1163.22775863809 Delta-E= -0.000148631437 Rises=F Damp=F DIIS: error= 9.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1163.22775863809 IErMin= 4 ErrMin= 9.18D-05 ErrMax= 9.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-06 BMatP= 2.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-04 0.467D+00 0.106D+00 0.426D+00 Coeff: 0.451D-04 0.467D+00 0.106D+00 0.426D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.87D-04 MaxDP=1.02D-02 DE=-1.49D-04 OVMax= 7.79D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.01D-04 CP: 9.96D-01 9.90D-01 3.29D-01 7.28D-01 E= -1163.22776462957 Delta-E= -0.000005991484 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1163.22776462957 IErMin= 5 ErrMin= 3.11D-05 ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-07 BMatP= 5.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-04 0.244D+00 0.403D-01 0.330D+00 0.386D+00 Coeff: -0.167D-04 0.244D+00 0.403D-01 0.330D+00 0.386D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.81D-05 MaxDP=3.32D-03 DE=-5.99D-06 OVMax= 2.95D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.72D-05 CP: 9.96D-01 9.94D-01 3.22D-01 6.88D-01 8.04D-01 E= -1163.22776528731 Delta-E= -0.000000657737 Rises=F Damp=F DIIS: error= 7.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1163.22776528731 IErMin= 6 ErrMin= 7.53D-06 ErrMax= 7.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-08 BMatP= 7.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-05 0.122D+00 0.189D-01 0.179D+00 0.263D+00 0.417D+00 Coeff: -0.667D-05 0.122D+00 0.189D-01 0.179D+00 0.263D+00 0.417D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=1.27D-03 DE=-6.58D-07 OVMax= 6.95D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 9.96D-01 9.94D-01 3.26D-01 6.87D-01 7.95D-01 CP: 8.25D-01 E= -1163.22776533783 Delta-E= -0.000000050525 Rises=F Damp=F DIIS: error= 3.83D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1163.22776533783 IErMin= 7 ErrMin= 3.83D-06 ErrMax= 3.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-09 BMatP= 5.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-05 0.484D-01 0.780D-02 0.736D-01 0.123D+00 0.263D+00 Coeff-Com: 0.485D+00 Coeff: -0.275D-05 0.484D-01 0.780D-02 0.736D-01 0.123D+00 0.263D+00 Coeff: 0.485D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.88D-06 MaxDP=6.78D-04 DE=-5.05D-08 OVMax= 2.83D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.43D-06 CP: 9.96D-01 9.93D-01 3.27D-01 6.85D-01 8.16D-01 CP: 8.05D-01 9.52D-01 E= -1163.22776534175 Delta-E= -0.000000003913 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1163.22776534175 IErMin= 8 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 4.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-05 0.106D-01 0.192D-02 0.171D-01 0.351D-01 0.105D+00 Coeff-Com: 0.358D+00 0.473D+00 Coeff: -0.207D-05 0.106D-01 0.192D-02 0.171D-01 0.351D-01 0.105D+00 Coeff: 0.358D+00 0.473D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=1.89D-04 DE=-3.91D-09 OVMax= 1.15D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.08D-07 CP: 9.96D-01 9.94D-01 3.27D-01 6.86D-01 8.13D-01 CP: 8.23D-01 9.21D-01 6.67D-01 E= -1163.22776534290 Delta-E= -0.000000001150 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1163.22776534290 IErMin= 9 ErrMin= 2.43D-07 ErrMax= 2.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-11 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-05 0.282D-02 0.545D-03 0.500D-02 0.125D-01 0.457D-01 Coeff-Com: 0.194D+00 0.303D+00 0.436D+00 Coeff: -0.142D-05 0.282D-02 0.545D-03 0.500D-02 0.125D-01 0.457D-01 Coeff: 0.194D+00 0.303D+00 0.436D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=7.69D-07 MaxDP=5.63D-05 DE=-1.15D-09 OVMax= 2.60D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.89D-07 CP: 9.96D-01 9.94D-01 3.27D-01 6.87D-01 8.16D-01 CP: 8.28D-01 9.16D-01 6.68D-01 6.87D-01 E= -1163.22776534296 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 8.33D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1163.22776534296 IErMin=10 ErrMin= 8.33D-08 ErrMax= 8.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-12 BMatP= 8.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-06 0.636D-03 0.118D-03 0.137D-02 0.409D-02 0.170D-01 Coeff-Com: 0.812D-01 0.134D+00 0.258D+00 0.504D+00 Coeff: -0.628D-06 0.636D-03 0.118D-03 0.137D-02 0.409D-02 0.170D-01 Coeff: 0.812D-01 0.134D+00 0.258D+00 0.504D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=2.46D-05 DE=-6.41D-11 OVMax= 8.88D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 9.96D-01 9.94D-01 3.27D-01 6.87D-01 8.16D-01 CP: 8.28D-01 9.21D-01 6.55D-01 6.74D-01 8.12D-01 E= -1163.22776534294 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 3.57D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1163.22776534296 IErMin=11 ErrMin= 3.57D-08 ErrMax= 3.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-13 BMatP= 5.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-06-0.231D-04-0.118D-04 0.128D-03 0.742D-03 0.411D-02 Coeff-Com: 0.235D-01 0.407D-01 0.101D+00 0.325D+00 0.505D+00 Coeff: -0.158D-06-0.231D-04-0.118D-04 0.128D-03 0.742D-03 0.411D-02 Coeff: 0.235D-01 0.407D-01 0.101D+00 0.325D+00 0.505D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.20D-08 MaxDP=5.52D-06 DE= 2.18D-11 OVMax= 3.46D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 3.26D-08 CP: 9.96D-01 9.94D-01 3.27D-01 6.87D-01 8.16D-01 CP: 8.28D-01 9.23D-01 6.59D-01 6.72D-01 8.47D-01 CP: 8.21D-01 E= -1163.22776534296 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.30D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1163.22776534296 IErMin=12 ErrMin= 1.30D-08 ErrMax= 1.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-13 BMatP= 8.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-07-0.906D-04-0.237D-04-0.697D-04 0.107D-04 0.738D-03 Coeff-Com: 0.596D-02 0.112D-01 0.372D-01 0.159D+00 0.347D+00 0.439D+00 Coeff: -0.240D-07-0.906D-04-0.237D-04-0.697D-04 0.107D-04 0.738D-03 Coeff: 0.596D-02 0.112D-01 0.372D-01 0.159D+00 0.347D+00 0.439D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=2.56D-06 DE=-2.41D-11 OVMax= 1.12D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 9.96D-01 9.94D-01 3.27D-01 6.87D-01 8.16D-01 CP: 8.28D-01 9.22D-01 6.60D-01 6.85D-01 8.29D-01 CP: 7.60D-01 6.08D-01 E= -1163.22776534305 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 2.05D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1163.22776534305 IErMin=13 ErrMin= 2.05D-09 ErrMax= 2.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-15 BMatP= 1.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-08-0.487D-04-0.124D-04-0.477D-04-0.489D-04 0.107D-03 Coeff-Com: 0.152D-02 0.322D-02 0.133D-01 0.639D-01 0.152D+00 0.235D+00 Coeff-Com: 0.532D+00 Coeff: -0.438D-08-0.487D-04-0.124D-04-0.477D-04-0.489D-04 0.107D-03 Coeff: 0.152D-02 0.322D-02 0.133D-01 0.639D-01 0.152D+00 0.235D+00 Coeff: 0.532D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=7.38D-09 MaxDP=4.09D-07 DE=-8.55D-11 OVMax= 2.85D-08 Error on total polarization charges = 0.05865 SCF Done: E(RPBE-PBE) = -1163.22776534 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0792 KE= 1.077902144204D+03 PE=-6.136726503817D+03 EE= 2.175253981326D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -7.42 (included in total energy above) Leave Link 502 at Thu Jan 23 20:40:50 2014, MaxMem= 1336934400 cpu: 1295.6 (Enter /prod/G09/g09d1/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10968 LenP2D= 32758. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 194 Leave Link 701 at Thu Jan 23 20:41:03 2014, MaxMem= 1336934400 cpu: 50.5 (Enter /prod/G09/g09d1/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jan 23 20:41:04 2014, MaxMem= 1336934400 cpu: 0.1 (Enter /prod/G09/g09d1/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Thu Jan 23 20:44:01 2014, MaxMem= 1336934400 cpu: 704.4 (Enter /prod/G09/g09d1/l716.exe) Dipole =-3.55765386D-01-1.58372424D-02 3.08819550D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000002906 -0.000002948 -0.000041906 2 6 -0.000011158 0.000068785 0.000029920 3 6 -0.000003881 0.000011218 0.000002478 4 6 0.000050945 -0.000019216 0.000007827 5 6 -0.000050472 0.000014854 0.000001633 6 6 -0.000017349 -0.000024565 -0.000012758 7 6 -0.000036776 -0.000028202 0.000038173 8 6 0.000015282 0.000033112 0.000001252 9 6 0.000008758 0.000007202 -0.000049534 10 1 0.000006289 0.000008666 0.000005904 11 1 -0.000013358 0.000009877 0.000014194 12 1 -0.000004466 -0.000000157 0.000013215 13 1 -0.000008899 -0.000010287 0.000010433 14 1 0.000005484 -0.000056686 0.000004641 15 6 0.000020813 0.000016211 -0.000003647 16 6 0.000028896 0.000002783 -0.000011734 17 6 -0.000029093 0.000003728 0.000005820 18 6 0.000013761 0.000000487 -0.000033595 19 6 -0.000023176 0.000011618 0.000002545 20 1 -0.000005810 0.000008738 -0.000003378 21 1 0.000000941 -0.000011422 -0.000008221 22 1 0.000004410 -0.000009306 -0.000007584 23 1 0.000004182 0.000005801 0.000001790 24 1 0.000004347 0.000008030 0.000016693 25 6 0.000008782 -0.000018352 -0.000000375 26 6 0.000032242 0.000031433 -0.000031554 27 6 -0.000023927 0.000018263 0.000018286 28 6 0.000019330 -0.000057438 -0.000009592 29 6 0.000012988 -0.000044097 0.000019578 30 1 0.000002356 -0.000003891 -0.000001885 31 1 0.000005347 -0.000008589 0.000009724 32 46 -0.000025239 0.000029859 0.000032726 33 1 0.000000519 0.000007060 -0.000015070 34 1 0.000009668 0.000000949 -0.000007839 35 1 -0.000004641 -0.000003516 0.000001843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068785 RMS 0.000020964 Leave Link 716 at Thu Jan 23 20:44:01 2014, MaxMem= 1336934400 cpu: 0.2 (Enter /prod/G09/g09d1/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000118912 RMS 0.000026633 Search for a local minimum. Step number 10 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26633D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.39D-06 DEPred=-2.13D-07 R= 1.12D+01 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 8.4853D-01 1.1069D-01 Trust test= 1.12D+01 RLast= 3.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00209 0.00471 0.01320 0.01441 Eigenvalues --- 0.01446 0.01882 0.01942 0.01947 0.01972 Eigenvalues --- 0.01974 0.01979 0.01981 0.01984 0.01988 Eigenvalues --- 0.01991 0.01992 0.01993 0.01996 0.01997 Eigenvalues --- 0.02000 0.02001 0.02001 0.02009 0.02009 Eigenvalues --- 0.02010 0.02037 0.02079 0.02501 0.02618 Eigenvalues --- 0.07389 0.07758 0.11232 0.15834 0.15959 Eigenvalues --- 0.15995 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16013 Eigenvalues --- 0.16042 0.16107 0.16169 0.18838 0.19701 Eigenvalues --- 0.21964 0.21988 0.21995 0.22014 0.22041 Eigenvalues --- 0.22092 0.22169 0.22284 0.22566 0.23306 Eigenvalues --- 0.23476 0.23525 0.23554 0.25735 0.27177 Eigenvalues --- 0.29100 0.34466 0.34478 0.34511 0.34609 Eigenvalues --- 0.34614 0.34618 0.34621 0.34623 0.34630 Eigenvalues --- 0.34635 0.34637 0.34729 0.34763 0.35032 Eigenvalues --- 0.36125 0.40416 0.40445 0.40488 0.40520 Eigenvalues --- 0.40634 0.40757 0.43704 0.44045 0.44071 Eigenvalues --- 0.44110 0.44293 0.44356 0.44465 0.44555 Eigenvalues --- 0.44686 0.44729 0.44959 0.47001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.02909122D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.09D-06 SmlDif= 1.00D-05 RMS Error= 0.3286278388D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.09854 1.72267 -2.49499 0.29925 0.37452 Iteration 1 RMS(Cart)= 0.03052845 RMS(Int)= 0.00027921 Iteration 2 RMS(Cart)= 0.00047997 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000199 ITry= 1 IFail=0 DXMaxC= 1.43D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50745 -0.00004 0.00011 -0.00026 -0.00015 3.50730 R2 3.50800 -0.00002 -0.00068 0.00033 -0.00035 3.50765 R3 3.50794 -0.00008 0.00032 -0.00052 -0.00020 3.50774 R4 4.10165 -0.00004 -0.00018 -0.00009 -0.00026 4.10139 R5 2.66603 0.00002 -0.00072 0.00008 -0.00064 2.66539 R6 2.66444 -0.00004 0.00051 -0.00016 0.00035 2.66479 R7 2.66367 -0.00002 -0.00013 0.00011 -0.00002 2.66365 R8 2.66799 -0.00002 0.00006 0.00001 0.00007 2.66806 R9 2.66735 0.00000 0.00036 0.00012 0.00048 2.66783 R10 2.66397 -0.00005 -0.00015 -0.00013 -0.00028 2.66369 R11 2.64904 -0.00001 -0.00031 -0.00009 -0.00041 2.64864 R12 2.07178 0.00000 -0.00021 0.00001 -0.00020 2.07158 R13 2.65720 0.00002 0.00015 0.00012 0.00027 2.65747 R14 2.06906 0.00001 -0.00004 0.00002 -0.00002 2.06904 R15 2.65239 -0.00002 -0.00016 -0.00012 -0.00028 2.65211 R16 2.06882 0.00000 -0.00005 0.00001 -0.00003 2.06879 R17 2.65547 0.00001 0.00024 0.00008 0.00032 2.65578 R18 2.06927 0.00000 -0.00005 0.00003 -0.00002 2.06925 R19 2.06800 0.00005 -0.00007 0.00004 -0.00003 2.06797 R20 2.65559 -0.00002 0.00001 -0.00004 -0.00003 2.65556 R21 2.06766 0.00001 0.00005 -0.00013 -0.00008 2.06758 R22 2.65217 -0.00003 0.00005 -0.00006 -0.00001 2.65216 R23 2.06928 0.00001 -0.00006 0.00004 -0.00003 2.06925 R24 2.65746 0.00002 -0.00002 -0.00002 -0.00004 2.65742 R25 2.06880 0.00000 -0.00004 0.00002 -0.00002 2.06879 R26 2.64913 0.00001 0.00007 -0.00001 0.00006 2.64918 R27 2.06905 0.00000 -0.00004 0.00002 -0.00002 2.06903 R28 2.07166 0.00000 0.00001 0.00000 0.00001 2.07167 R29 2.65011 -0.00001 0.00038 -0.00005 0.00034 2.65045 R30 2.07197 0.00000 -0.00003 0.00001 -0.00001 2.07196 R31 2.65652 0.00002 -0.00039 0.00012 -0.00027 2.65625 R32 2.06901 0.00000 -0.00005 0.00003 -0.00003 2.06898 R33 2.65329 -0.00002 0.00035 -0.00011 0.00024 2.65352 R34 2.06886 0.00000 0.00002 0.00000 0.00001 2.06888 R35 2.65457 0.00000 -0.00033 0.00004 -0.00029 2.65428 R36 2.06929 0.00001 -0.00008 0.00005 -0.00003 2.06926 R37 2.06813 0.00000 0.00004 0.00009 0.00013 2.06826 A1 1.79035 -0.00010 0.00123 0.00028 0.00151 1.79186 A2 1.78648 0.00005 -0.00145 -0.00023 -0.00168 1.78480 A3 2.02351 0.00002 0.00258 0.00041 0.00299 2.02649 A4 1.79158 -0.00006 0.00138 -0.00029 0.00109 1.79266 A5 2.01969 0.00011 -0.00162 0.00039 -0.00123 2.01846 A6 2.01733 -0.00003 -0.00193 -0.00061 -0.00253 2.01480 A7 2.05947 -0.00001 0.00209 -0.00015 0.00193 2.06140 A8 2.14399 0.00001 -0.00253 0.00018 -0.00235 2.14163 A9 2.07950 0.00001 0.00044 -0.00003 0.00041 2.07991 A10 2.14788 -0.00012 -0.00005 0.00006 0.00001 2.14789 A11 2.05696 0.00012 -0.00008 0.00013 0.00005 2.05702 A12 2.07833 0.00000 0.00013 -0.00020 -0.00006 2.07827 A13 2.05523 0.00004 -0.00121 -0.00005 -0.00127 2.05396 A14 2.14904 -0.00007 0.00163 0.00005 0.00167 2.15071 A15 2.07884 0.00003 -0.00035 0.00000 -0.00035 2.07849 A16 2.10334 -0.00002 0.00018 0.00001 0.00020 2.10354 A17 2.08031 0.00001 0.00102 0.00017 0.00119 2.08150 A18 2.09951 0.00001 -0.00120 -0.00018 -0.00138 2.09812 A19 2.09619 0.00000 0.00015 0.00000 0.00014 2.09633 A20 2.08983 0.00000 -0.00008 -0.00002 -0.00010 2.08973 A21 2.09709 0.00000 -0.00007 0.00002 -0.00005 2.09704 A22 2.08925 0.00000 -0.00027 -0.00005 -0.00031 2.08894 A23 2.09697 0.00000 0.00009 0.00000 0.00009 2.09706 A24 2.09694 0.00000 0.00018 0.00004 0.00022 2.09717 A25 2.09949 -0.00001 0.00014 0.00007 0.00021 2.09970 A26 2.09700 0.00001 -0.00003 0.00004 0.00001 2.09701 A27 2.08670 0.00000 -0.00011 -0.00011 -0.00022 2.08647 A28 2.09911 0.00000 0.00014 -0.00003 0.00010 2.09921 A29 2.09663 -0.00003 0.00038 0.00010 0.00047 2.09710 A30 2.08745 0.00003 -0.00052 -0.00006 -0.00058 2.08687 A31 2.09953 0.00002 -0.00003 0.00005 0.00002 2.09956 A32 2.09671 -0.00001 0.00006 0.00007 0.00013 2.09685 A33 2.08694 -0.00001 -0.00004 -0.00012 -0.00016 2.08678 A34 2.09961 -0.00001 -0.00007 0.00009 0.00002 2.09963 A35 2.08628 0.00000 0.00006 -0.00002 0.00004 2.08633 A36 2.09729 0.00001 0.00001 -0.00008 -0.00006 2.09723 A37 2.08894 -0.00001 0.00011 -0.00008 0.00002 2.08897 A38 2.09708 0.00000 -0.00002 0.00001 -0.00001 2.09707 A39 2.09714 0.00001 -0.00008 0.00008 -0.00001 2.09713 A40 2.09637 0.00001 -0.00005 0.00000 -0.00006 2.09631 A41 2.09697 -0.00001 -0.00002 0.00002 0.00000 2.09696 A42 2.08979 0.00000 0.00008 -0.00002 0.00006 2.08984 A43 2.10343 -0.00002 -0.00009 0.00014 0.00005 2.10348 A44 2.08110 0.00002 -0.00030 0.00008 -0.00022 2.08088 A45 2.09863 0.00000 0.00040 -0.00023 0.00017 2.09880 A46 2.10295 0.00000 -0.00034 0.00002 -0.00033 2.10262 A47 2.07799 0.00001 -0.00048 0.00017 -0.00031 2.07768 A48 2.10222 -0.00001 0.00083 -0.00019 0.00064 2.10285 A49 2.09598 0.00000 -0.00003 0.00001 -0.00002 2.09597 A50 2.08986 0.00000 0.00018 -0.00006 0.00012 2.08998 A51 2.09730 0.00000 -0.00015 0.00004 -0.00011 2.09719 A52 2.08974 -0.00001 0.00047 -0.00011 0.00036 2.09010 A53 2.09686 0.00001 -0.00022 0.00010 -0.00012 2.09673 A54 2.09656 0.00000 -0.00024 0.00002 -0.00023 2.09633 A55 2.09897 0.00002 -0.00050 0.00011 -0.00039 2.09858 A56 2.09715 -0.00001 0.00001 0.00001 0.00002 2.09717 A57 2.08707 -0.00001 0.00049 -0.00012 0.00037 2.08743 A58 2.09911 0.00000 -0.00001 -0.00001 -0.00002 2.09910 A59 2.09582 -0.00001 -0.00037 -0.00002 -0.00039 2.09543 A60 2.08825 0.00001 0.00038 0.00003 0.00040 2.08866 D1 -1.56153 -0.00009 -0.02515 -0.00036 -0.02552 -1.58705 D2 1.55707 -0.00010 -0.02545 -0.00075 -0.02621 1.53086 D3 2.86854 -0.00001 -0.02656 -0.00006 -0.02662 2.84191 D4 -0.29605 -0.00002 -0.02686 -0.00046 -0.02731 -0.32336 D5 0.65652 -0.00001 -0.02461 0.00063 -0.02398 0.63254 D6 -2.50807 -0.00003 -0.02491 0.00024 -0.02467 -2.53274 D7 -0.16108 -0.00001 -0.00050 -0.00138 -0.00188 -0.16296 D8 2.98498 0.00002 -0.00136 -0.00071 -0.00208 2.98291 D9 1.68812 0.00000 -0.00128 -0.00163 -0.00290 1.68522 D10 -1.44900 0.00002 -0.00214 -0.00096 -0.00310 -1.45210 D11 -2.38156 -0.00002 -0.00372 -0.00238 -0.00610 -2.38765 D12 0.76450 0.00000 -0.00459 -0.00171 -0.00629 0.75821 D13 -1.47040 -0.00002 0.03268 0.00439 0.03706 -1.43334 D14 1.65762 -0.00003 0.03797 0.00441 0.04238 1.70000 D15 2.96061 0.00009 0.03139 0.00424 0.03563 2.99624 D16 -0.19455 0.00008 0.03668 0.00427 0.04095 -0.15360 D17 0.74559 0.00002 0.03364 0.00435 0.03799 0.78358 D18 -2.40957 0.00001 0.03894 0.00437 0.04331 -2.36626 D19 3.10541 0.00000 0.00208 -0.00109 0.00099 3.10640 D20 -0.04370 -0.00001 0.00174 -0.00075 0.00099 -0.04270 D21 -0.01407 0.00002 0.00241 -0.00072 0.00169 -0.01237 D22 3.12002 0.00000 0.00207 -0.00037 0.00170 3.12172 D23 -3.11518 0.00002 -0.00124 0.00076 -0.00048 -3.11566 D24 0.02516 0.00000 -0.00131 0.00082 -0.00049 0.02467 D25 0.00317 0.00000 -0.00152 0.00036 -0.00116 0.00201 D26 -3.13968 -0.00001 -0.00159 0.00042 -0.00117 -3.14085 D27 -3.13458 0.00002 -0.00034 -0.00017 -0.00051 -3.13509 D28 0.00902 0.00001 0.00012 -0.00024 -0.00011 0.00891 D29 0.00250 0.00000 0.00053 -0.00084 -0.00031 0.00218 D30 -3.13709 -0.00001 0.00099 -0.00091 0.00008 -3.13701 D31 3.12134 -0.00002 0.00039 -0.00019 0.00020 3.12154 D32 -0.02742 -0.00001 0.00034 -0.00016 0.00018 -0.02724 D33 -0.01597 0.00001 -0.00043 0.00045 0.00001 -0.01596 D34 3.11846 0.00001 -0.00049 0.00048 -0.00001 3.11845 D35 3.11217 -0.00001 0.00519 0.00032 0.00550 3.11767 D36 -0.03664 -0.00001 0.00597 0.00015 0.00611 -0.03054 D37 -0.01642 0.00000 0.00010 0.00029 0.00039 -0.01603 D38 3.11796 0.00000 0.00087 0.00012 0.00100 3.11895 D39 -3.12452 0.00000 -0.00579 -0.00056 -0.00636 -3.13088 D40 0.01693 0.00001 -0.00495 -0.00071 -0.00566 0.01127 D41 0.00333 -0.00001 -0.00044 -0.00053 -0.00097 0.00236 D42 -3.13840 0.00000 0.00040 -0.00068 -0.00028 -3.13868 D43 0.01787 0.00001 0.00085 -0.00007 0.00078 0.01865 D44 -3.13707 0.00000 0.00031 -0.00003 0.00028 -3.13679 D45 -3.11642 0.00001 0.00006 0.00010 0.00015 -3.11626 D46 0.01182 0.00000 -0.00048 0.00013 -0.00034 0.01148 D47 -0.00607 0.00000 -0.00144 0.00008 -0.00136 -0.00743 D48 3.12814 -0.00001 -0.00071 -0.00013 -0.00084 3.12730 D49 -3.13425 0.00000 -0.00090 0.00005 -0.00085 -3.13511 D50 -0.00004 0.00000 -0.00018 -0.00016 -0.00034 -0.00038 D51 -0.00698 -0.00001 0.00110 -0.00033 0.00077 -0.00621 D52 3.13694 0.00000 0.00051 0.00009 0.00059 3.13753 D53 -3.14119 0.00000 0.00037 -0.00011 0.00026 -3.14093 D54 0.00272 0.00001 -0.00022 0.00030 0.00008 0.00281 D55 0.00832 0.00001 -0.00016 0.00056 0.00040 0.00871 D56 -3.13313 0.00000 -0.00100 0.00071 -0.00030 -3.13343 D57 -3.13559 0.00001 0.00043 0.00014 0.00057 -3.13501 D58 0.00615 0.00000 -0.00041 0.00029 -0.00012 0.00603 D59 0.00915 0.00000 -0.00010 0.00036 0.00026 0.00941 D60 -3.13434 0.00000 0.00000 0.00049 0.00049 -3.13385 D61 -3.13443 0.00001 -0.00056 0.00043 -0.00013 -3.13457 D62 0.00525 0.00001 -0.00046 0.00055 0.00009 0.00535 D63 -0.00741 0.00000 -0.00043 0.00052 0.00009 -0.00731 D64 3.14117 0.00000 -0.00009 0.00008 -0.00001 3.14115 D65 3.13610 0.00000 -0.00053 0.00040 -0.00014 3.13597 D66 0.00149 0.00000 -0.00019 -0.00005 -0.00024 0.00125 D67 -0.00604 0.00000 0.00053 -0.00092 -0.00039 -0.00643 D68 -3.13533 -0.00001 0.00034 -0.00046 -0.00012 -3.13545 D69 3.12858 0.00000 0.00019 -0.00047 -0.00029 3.12829 D70 -0.00072 -0.00001 0.00000 -0.00001 -0.00001 -0.00073 D71 0.01783 -0.00001 -0.00010 0.00043 0.00034 0.01817 D72 -3.11652 -0.00001 -0.00004 0.00040 0.00036 -3.11616 D73 -3.13601 0.00000 0.00009 -0.00003 0.00006 -3.13594 D74 0.01282 0.00000 0.00015 -0.00006 0.00009 0.01291 D75 0.01442 -0.00002 -0.00127 0.00066 -0.00061 0.01381 D76 -3.13750 -0.00001 -0.00099 0.00029 -0.00070 -3.13819 D77 -3.11956 -0.00001 -0.00092 0.00031 -0.00061 -3.12017 D78 0.01171 0.00001 -0.00064 -0.00006 -0.00070 0.01101 D79 -0.00374 0.00001 -0.00078 -0.00024 -0.00102 -0.00476 D80 3.13021 0.00001 -0.00041 0.00003 -0.00038 3.12983 D81 -3.13496 0.00000 -0.00107 0.00013 -0.00094 -3.13590 D82 -0.00101 0.00000 -0.00070 0.00040 -0.00030 -0.00131 D83 -0.00713 0.00001 0.00167 -0.00012 0.00155 -0.00558 D84 3.13636 0.00000 0.00106 -0.00010 0.00096 3.13732 D85 -3.14108 0.00001 0.00130 -0.00039 0.00091 -3.14017 D86 0.00241 0.00000 0.00069 -0.00037 0.00031 0.00272 D87 0.00739 -0.00001 -0.00051 0.00005 -0.00046 0.00694 D88 -3.13295 0.00000 -0.00044 -0.00001 -0.00045 -3.13339 D89 -3.13608 0.00000 0.00010 0.00003 0.00013 -3.13595 D90 0.00676 0.00001 0.00017 -0.00003 0.00015 0.00690 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.143344 0.001800 NO RMS Displacement 0.030570 0.001200 NO Predicted change in Energy=-8.041839D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 23 20:44:03 2014, MaxMem= 1336934400 cpu: 6.4 (Enter /prod/G09/g09d1/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.271216 0.003399 -0.329476 2 6 0 -0.426227 -0.347512 -0.992967 3 6 0 1.461069 -1.277256 1.000650 4 6 0 1.000756 1.562748 0.640482 5 6 0 0.994819 2.783509 -0.068577 6 6 0 0.767388 3.994090 0.600187 7 6 0 0.564776 4.004097 1.991752 8 6 0 0.582546 2.795812 2.705450 9 6 0 0.794091 1.579070 2.034716 10 1 0 1.176553 2.776156 -1.149618 11 1 0 0.761109 4.932862 0.036759 12 1 0 0.400399 4.950603 2.516728 13 1 0 0.429429 2.795182 3.789692 14 1 0 0.797945 0.643279 2.602010 15 6 0 0.398819 -2.092919 1.440119 16 6 0 0.606068 -3.039560 2.457804 17 6 0 1.869714 -3.173558 3.053579 18 6 0 2.933142 -2.361185 2.621490 19 6 0 2.732869 -1.427582 1.595058 20 1 0 -0.592872 -1.994081 0.988597 21 1 0 -0.226108 -3.671790 2.784602 22 1 0 2.028380 -3.911537 3.846487 23 1 0 3.923482 -2.463414 3.077062 24 1 0 3.566030 -0.809808 1.240051 25 6 0 -0.544769 -1.246976 -2.072927 26 6 0 -1.806967 -1.580302 -2.585677 27 6 0 -2.965498 -1.005217 -2.035339 28 6 0 -2.854508 -0.100655 -0.967077 29 6 0 -1.592234 0.224897 -0.444068 30 1 0 -3.950337 -1.256444 -2.442238 31 1 0 -1.517085 0.925155 0.393712 32 46 0 2.871591 0.081800 -1.793420 33 1 0 0.364375 -1.676261 -2.510345 34 1 0 -1.885400 -2.282290 -3.422203 35 1 0 -3.752362 0.354338 -0.535937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.855982 0.000000 3 C 1.856167 2.898416 0.000000 4 C 1.856216 2.890247 2.899523 0.000000 5 C 2.805972 3.560501 4.224979 1.411757 0.000000 6 C 4.128406 4.776229 5.331853 2.442848 1.401598 7 C 4.678969 5.369091 5.447781 2.824216 2.433049 8 C 4.181221 4.957458 4.502003 2.441196 2.804522 9 C 2.880937 3.790483 3.110105 1.409563 2.432038 10 H 2.893057 3.514363 4.597255 2.169728 1.096235 11 H 4.969300 5.509306 6.323337 3.432139 2.164586 12 H 5.773563 6.408689 6.496903 3.918966 3.425410 13 H 5.046802 5.786407 5.042598 3.429699 3.899493 14 H 3.037605 3.924809 2.586996 2.175810 3.428028 15 C 2.878731 3.105970 1.409544 3.790204 5.139156 16 C 4.179826 4.496729 2.441319 4.963837 6.359391 17 C 4.679350 5.443566 2.824442 5.386160 6.782326 18 C 4.130551 5.329590 2.443158 4.801641 6.120574 19 C 2.808553 4.224253 1.411876 3.585179 4.849927 20 H 3.033491 2.581773 2.175467 3.913038 5.144293 21 H 5.044449 5.035960 3.429700 5.788163 7.162554 22 H 5.773966 6.492124 3.919192 6.426685 7.824296 23 H 4.972341 6.321561 3.432482 5.539786 6.782500 24 H 2.896703 4.597629 2.169488 3.545297 4.608205 25 C 2.810847 1.410461 3.670311 4.200688 4.757369 26 C 4.132041 2.441914 4.861444 5.307558 5.764430 27 C 4.677287 2.822589 5.374544 5.430067 5.822947 28 C 4.175999 2.440934 4.886773 4.496022 4.893161 29 C 2.874290 1.410147 3.696801 3.112827 3.657914 30 H 5.771965 3.917384 6.413831 6.477988 6.812493 31 H 3.024444 2.175438 3.753451 2.609012 3.158616 32 Pd 2.170363 3.420619 3.412247 3.408387 3.714375 33 H 2.898241 2.166347 3.699868 4.563317 5.123401 34 H 4.975295 3.431289 5.636540 6.294412 6.723451 35 H 5.040052 3.429963 5.674775 5.043446 5.353039 6 7 8 9 10 6 C 0.000000 7 C 1.406273 0.000000 8 C 2.429437 1.403436 0.000000 9 C 2.809076 2.436224 1.405380 0.000000 10 H 2.170852 3.427873 3.900612 3.423343 0.000000 11 H 1.094890 2.173281 3.423562 3.903952 2.496289 12 H 2.173184 1.094757 2.170695 3.428492 4.332750 13 H 3.424111 2.170802 1.095001 2.166067 4.995532 14 H 3.903352 3.423723 2.165754 1.094323 4.332115 15 C 6.155729 6.124169 5.053168 3.740761 5.569515 16 C 7.276606 7.059179 5.840671 4.641778 6.867423 17 C 7.655680 7.372183 6.116484 4.978205 7.317543 18 C 7.011823 6.820743 5.668065 4.521665 6.610532 19 C 5.852129 5.861837 4.867640 3.604458 5.256119 20 H 6.152996 6.190687 5.222285 3.973090 5.518876 21 H 8.032709 7.757148 6.518440 5.401358 7.682548 22 H 8.638721 8.260717 6.955640 5.912085 8.391181 23 H 7.602315 7.368005 6.241746 5.217398 7.270731 24 H 5.596361 5.722435 4.903984 3.744579 4.927398 25 C 6.027940 6.732494 6.359863 5.162540 4.472252 26 C 6.917433 7.600233 7.270225 6.172129 5.471964 27 C 6.772998 7.333043 7.036441 6.113788 5.678016 28 C 5.686949 6.106977 5.804336 5.014431 4.955685 29 C 4.567833 4.986809 4.610719 3.697662 3.830523 30 H 7.686442 8.229205 7.966586 7.112866 6.649641 31 H 3.831424 4.045709 3.640321 2.908958 3.614382 32 Pd 5.046091 5.918896 5.731091 4.605697 3.247644 33 H 6.480024 7.250897 6.873976 5.607086 4.726016 34 H 7.912639 8.650603 8.332227 7.201927 6.334673 35 H 5.913266 6.192547 5.937913 5.364557 5.525939 11 12 13 14 15 11 H 0.000000 12 H 2.506128 0.000000 13 H 4.331766 2.503421 0.000000 14 H 4.998239 4.326471 2.485373 0.000000 15 C 7.173720 7.125327 5.423556 2.999345 0.000000 16 C 8.333367 7.993026 5.987432 3.690653 1.405263 17 C 8.720336 8.273396 6.184023 3.990094 2.436097 18 C 8.037517 7.738734 5.849905 3.685953 2.808985 19 C 6.838961 6.853549 5.287154 3.007716 2.431969 20 H 7.121924 7.179861 5.641655 3.390154 1.094116 21 H 9.086543 8.649273 6.577360 4.438676 2.165872 22 H 9.713053 9.108024 6.894923 4.879451 3.428330 23 H 8.599357 8.227620 6.353667 4.432403 3.903857 24 H 6.503364 6.695779 5.416170 3.410087 3.423102 25 C 6.659315 7.769701 7.187378 5.218332 3.734631 26 C 7.476195 8.576697 8.049327 6.216268 4.619015 27 C 7.310401 8.217199 7.739480 6.195647 4.957875 28 C 6.278269 6.945972 6.465057 5.160643 4.510858 29 C 5.285296 5.921925 5.349599 3.894431 3.589808 30 H 8.163985 9.058018 8.627571 7.183284 5.889613 31 H 4.623775 4.938438 4.338041 3.211760 3.724839 32 Pd 5.597900 6.956249 6.670662 4.892348 4.615168 33 H 7.094056 8.317938 7.725833 5.630668 3.972525 34 H 8.427742 9.633822 9.118695 7.214599 5.375472 35 H 6.454632 6.905783 6.492778 5.534934 5.208279 16 17 18 19 20 16 C 0.000000 17 C 1.403462 0.000000 18 C 2.429456 1.406247 0.000000 19 C 2.804654 2.433260 1.401886 0.000000 20 H 2.165422 3.423397 3.903060 3.427721 0.000000 21 H 1.095002 2.170957 3.424201 3.899619 2.484925 22 H 2.170658 1.094756 2.173201 3.425678 4.326099 23 H 3.423545 2.173205 1.094884 2.164911 4.997940 24 H 3.900781 3.428365 2.171565 1.096281 4.331535 25 C 5.006527 5.985192 5.947679 4.922362 3.151732 26 C 5.778311 6.917923 7.084702 6.173491 3.797457 27 C 6.089578 7.346977 7.636665 6.769754 3.968803 28 C 5.687052 6.922910 7.175284 6.288407 3.539029 29 C 4.889792 5.980645 6.046858 5.059174 2.824025 30 H 6.924647 8.231180 8.616500 7.809885 4.856677 31 H 4.948457 5.945146 5.963853 5.004070 3.119295 32 Pd 5.740068 5.924062 5.046127 3.712043 4.904223 33 H 5.157470 5.955266 5.779568 4.746150 3.641418 34 H 6.430813 7.538634 7.729864 6.872543 4.605307 35 H 6.283068 7.545755 7.876508 7.055112 4.221571 21 22 23 24 25 21 H 0.000000 22 H 2.503557 0.000000 23 H 4.331836 2.506090 0.000000 24 H 4.995687 4.333428 2.497358 0.000000 25 C 5.438461 6.982868 6.925849 5.297698 0.000000 26 C 5.976063 7.843295 8.104600 6.640704 1.402556 27 C 6.151967 8.245083 8.701783 7.309392 2.433061 28 C 5.808320 7.844477 8.238862 6.826245 2.805682 29 C 5.241638 6.973363 7.074496 5.523998 2.432442 30 H 6.857378 9.074284 9.691051 8.381796 3.425547 31 H 5.339933 6.919940 6.948564 5.437319 3.427515 32 Pd 6.681576 6.961774 5.595193 3.237152 3.676315 33 H 5.689223 6.940798 6.671279 5.006675 1.096432 34 H 6.573309 8.414629 8.718737 7.322766 2.165575 35 H 6.298425 8.415481 8.939355 7.620251 3.900666 26 27 28 29 30 26 C 0.000000 27 C 1.405628 0.000000 28 C 2.430343 1.404185 0.000000 29 C 2.809154 2.435401 1.404585 0.000000 30 H 2.172439 1.094802 2.170896 3.427493 0.000000 31 H 3.903602 3.424109 2.166272 1.094479 4.326974 32 Pd 5.027839 5.942368 5.788294 4.665508 6.982160 33 H 2.174767 3.429867 3.901977 3.422312 4.335623 34 H 1.094858 2.172768 3.424376 3.904001 2.505325 35 H 3.424738 2.171578 1.095008 2.165952 2.503558 31 32 33 34 35 31 H 0.000000 32 Pd 4.975467 0.000000 33 H 4.329065 3.144979 0.000000 34 H 4.998457 5.556152 2.502049 0.000000 35 H 2.487276 6.747762 4.996914 4.332192 0.000000 Symmetry turned off by external request. Stoichiometry C18H15PPd Framework group C1[X(C18H15PPd)] Deg. of freedom 99 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2192789 0.2184136 0.2091470 Leave Link 202 at Thu Jan 23 20:44:04 2014, MaxMem= 1336934400 cpu: 0.0 (Enter /prod/G09/g09d1/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 457 basis functions, 802 primitive gaussians, 479 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1720.3485301707 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0246728019 Hartrees. Nuclear repulsion after empirical dispersion term = 1720.3238573687 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 35 GePol: Total number of spheres = 35 GePol: Number of exposed spheres = 35 (100.00%) GePol: Number of points = 2778 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-10 GePol: Maximum weight of points = 0.21314 GePol: Number of points with low weight = 136 GePol: Fraction of low-weight points (<1% of avg) = 4.90% GePol: Cavity surface area = 314.785 Ang**2 GePol: Cavity volume = 294.666 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0118327029 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1720.3120246658 Hartrees. Leave Link 301 at Thu Jan 23 20:44:04 2014, MaxMem= 1336934400 cpu: 0.6 (Enter /prod/G09/g09d1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10962 LenP2D= 32750. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 1.22D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 474 474 474 474 474 MxSgAt= 35 MxSgA2= 35. Leave Link 302 at Thu Jan 23 20:44:06 2014, MaxMem= 1336934400 cpu: 7.0 (Enter /prod/G09/g09d1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 23 20:44:07 2014, MaxMem= 1336934400 cpu: 0.4 (Enter /prod/G09/g09d1/l401.exe) Initial guess from the checkpoint file: "/cescascratch/mbesora/PBEDTolPdPPh3.chk" B after Tr= 0.005946 -0.002453 0.003459 Rot= 0.999999 0.000328 0.001377 0.000458 Ang= 0.17 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.60D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1163.71838227052 Leave Link 401 at Thu Jan 23 20:44:20 2014, MaxMem= 1336934400 cpu: 52.3 (Enter /prod/G09/g09d1/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 712691 IEndB= 712691 NGot= 1336934400 MDV= 1336468270 LenX= 1336468270 LenY= 1336238350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 23151852. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1873 341. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 665. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-13 for 1463 1415. E= -1163.20991871552 DIIS: error= 8.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1163.20991871552 IErMin= 1 ErrMin= 8.22D-03 ErrMax= 8.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-02 BMatP= 2.74D-02 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.318 Goal= None Shift= 0.000 GapD= 0.318 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.69D-03 MaxDP=5.94D-01 OVMax= 4.42D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.61D-03 CP: 1.01D+00 E= -1163.22744225542 Delta-E= -0.017523539898 Rises=F Damp=F DIIS: error= 7.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1163.22744225542 IErMin= 2 ErrMin= 7.41D-04 ErrMax= 7.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-04 BMatP= 2.74D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.41D-03 Coeff-Com: 0.138D-01 0.986D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.137D-01 0.986D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=3.09D-03 MaxDP=2.13D-01 DE=-1.75D-02 OVMax= 1.51D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.01D-03 CP: 1.01D+00 9.97D-01 E= -1163.22556446642 Delta-E= 0.001877788998 Rises=F Damp=F DIIS: error= 1.80D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1163.22744225542 IErMin= 2 ErrMin= 7.41D-04 ErrMax= 1.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-03 BMatP= 2.94D-04 IDIUse=3 WtCom= 1.91D-01 WtEn= 8.09D-01 Coeff-Com: 0.654D-03 0.732D+00 0.267D+00 Coeff-En: 0.000D+00 0.810D+00 0.190D+00 Coeff: 0.125D-03 0.795D+00 0.205D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.87D-03 MaxDP=1.76D-01 DE= 1.88D-03 OVMax= 8.98D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.20D-04 CP: 1.01D+00 9.84D-01 4.86D-01 E= -1163.22763861052 Delta-E= -0.002074144099 Rises=F Damp=F DIIS: error= 4.75D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1163.22763861052 IErMin= 4 ErrMin= 4.75D-04 ErrMax= 4.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-04 BMatP= 2.94D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.75D-03 Coeff-Com: 0.323D-05 0.498D+00 0.103D+00 0.399D+00 Coeff-En: 0.000D+00 0.333D+00 0.000D+00 0.667D+00 Coeff: 0.322D-05 0.498D+00 0.103D+00 0.400D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=7.60D-04 MaxDP=4.91D-02 DE=-2.07D-03 OVMax= 3.19D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.71D-04 CP: 1.01D+00 9.88D-01 2.94D-01 7.36D-01 E= -1163.22776356882 Delta-E= -0.000124958298 Rises=F Damp=F DIIS: error= 9.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1163.22776356882 IErMin= 5 ErrMin= 9.74D-05 ErrMax= 9.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-06 BMatP= 1.13D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-04 0.249D+00 0.285D-01 0.310D+00 0.413D+00 Coeff: -0.318D-04 0.249D+00 0.285D-01 0.310D+00 0.413D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.90D-04 MaxDP=1.40D-02 DE=-1.25D-04 OVMax= 7.71D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.42D-04 CP: 1.01D+00 9.90D-01 2.87D-01 6.74D-01 7.66D-01 E= -1163.22777059108 Delta-E= -0.000007022256 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1163.22777059108 IErMin= 6 ErrMin= 1.81D-05 ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-07 BMatP= 7.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-04 0.117D+00 0.858D-02 0.167D+00 0.248D+00 0.460D+00 Coeff: -0.109D-04 0.117D+00 0.858D-02 0.167D+00 0.248D+00 0.460D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.33D-05 MaxDP=2.07D-03 DE=-7.02D-06 OVMax= 1.73D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.83D-05 CP: 1.01D+00 9.90D-01 2.87D-01 6.94D-01 7.71D-01 CP: 9.70D-01 E= -1163.22777092588 Delta-E= -0.000000334801 Rises=F Damp=F DIIS: error= 6.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1163.22777092588 IErMin= 7 ErrMin= 6.27D-06 ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 3.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-05 0.379D-01 0.110D-02 0.602D-01 0.898D-01 0.262D+00 Coeff-Com: 0.549D+00 Coeff: -0.284D-05 0.379D-01 0.110D-02 0.602D-01 0.898D-01 0.262D+00 Coeff: 0.549D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.19D-03 DE=-3.35D-07 OVMax= 6.26D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.61D-06 CP: 1.01D+00 9.90D-01 2.87D-01 7.02D-01 7.63D-01 CP: 9.81D-01 9.35D-01 E= -1163.22777094967 Delta-E= -0.000000023787 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1163.22777094967 IErMin= 8 ErrMin= 2.42D-06 ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-09 BMatP= 2.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-05 0.893D-02-0.406D-03 0.167D-01 0.246D-01 0.107D+00 Coeff-Com: 0.352D+00 0.492D+00 Coeff: -0.152D-05 0.893D-02-0.406D-03 0.167D-01 0.246D-01 0.107D+00 Coeff: 0.352D+00 0.492D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=3.96D-04 DE=-2.38D-08 OVMax= 2.67D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.76D-06 CP: 1.01D+00 9.90D-01 2.87D-01 7.00D-01 7.67D-01 CP: 9.74D-01 8.96D-01 7.44D-01 E= -1163.22777095429 Delta-E= -0.000000004627 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1163.22777095429 IErMin= 9 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-10 BMatP= 4.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-06 0.249D-02-0.388D-03 0.569D-02 0.846D-02 0.485D-01 Coeff-Com: 0.188D+00 0.332D+00 0.415D+00 Coeff: -0.974D-06 0.249D-02-0.388D-03 0.569D-02 0.846D-02 0.485D-01 Coeff: 0.188D+00 0.332D+00 0.415D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=9.90D-05 DE=-4.63D-09 OVMax= 9.17D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.24D-07 CP: 1.01D+00 9.90D-01 2.87D-01 7.00D-01 7.68D-01 CP: 9.79D-01 8.95D-01 7.25D-01 7.29D-01 E= -1163.22777095484 Delta-E= -0.000000000548 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1163.22777095484 IErMin=10 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-11 BMatP= 6.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-06 0.508D-03-0.172D-03 0.153D-02 0.237D-02 0.166D-01 Coeff-Com: 0.715D-01 0.141D+00 0.238D+00 0.529D+00 Coeff: -0.427D-06 0.508D-03-0.172D-03 0.153D-02 0.237D-02 0.166D-01 Coeff: 0.715D-01 0.141D+00 0.238D+00 0.529D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.41D-07 MaxDP=5.78D-05 DE=-5.48D-10 OVMax= 2.20D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.62D-07 CP: 1.01D+00 9.90D-01 2.87D-01 7.00D-01 7.68D-01 CP: 9.81D-01 9.00D-01 7.20D-01 6.75D-01 9.26D-01 E= -1163.22777095519 Delta-E= -0.000000000348 Rises=F Damp=F DIIS: error= 9.97D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1163.22777095519 IErMin=11 ErrMin= 9.97D-08 ErrMax= 9.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-12 BMatP= 3.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-06 0.365D-05-0.569D-04 0.234D-03 0.448D-03 0.438D-02 Coeff-Com: 0.213D-01 0.463D-01 0.972D-01 0.337D+00 0.493D+00 Coeff: -0.119D-06 0.365D-05-0.569D-04 0.234D-03 0.448D-03 0.438D-02 Coeff: 0.213D-01 0.463D-01 0.972D-01 0.337D+00 0.493D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.66D-07 MaxDP=2.98D-05 DE=-3.48D-10 OVMax= 1.12D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.66D-08 CP: 1.01D+00 9.90D-01 2.87D-01 7.00D-01 7.68D-01 CP: 9.81D-01 9.00D-01 7.26D-01 6.87D-01 9.21D-01 CP: 7.32D-01 E= -1163.22777095486 Delta-E= 0.000000000334 Rises=F Damp=F DIIS: error= 7.02D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1163.22777095519 IErMin=12 ErrMin= 7.02D-08 ErrMax= 7.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-12 BMatP= 5.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-07-0.777D-04-0.168D-04-0.579D-04-0.948D-05 0.827D-03 Coeff-Com: 0.558D-02 0.145D-01 0.390D-01 0.178D+00 0.380D+00 0.383D+00 Coeff: -0.186D-07-0.777D-04-0.168D-04-0.579D-04-0.948D-05 0.827D-03 Coeff: 0.558D-02 0.145D-01 0.390D-01 0.178D+00 0.380D+00 0.383D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=1.02D-05 DE= 3.34D-10 OVMax= 4.47D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 2.67D-08 CP: 1.01D+00 9.90D-01 2.87D-01 7.00D-01 7.68D-01 CP: 9.81D-01 9.00D-01 7.28D-01 6.95D-01 9.03D-01 CP: 6.94D-01 4.68D-01 E= -1163.22777095490 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 9.33D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1163.22777095519 IErMin=13 ErrMin= 9.33D-09 ErrMax= 9.33D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-14 BMatP= 1.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-08-0.474D-04-0.542D-05-0.544D-04-0.450D-04 0.127D-03 Coeff-Com: 0.155D-02 0.486D-02 0.154D-01 0.784D-01 0.185D+00 0.222D+00 Coeff-Com: 0.493D+00 Coeff: -0.233D-08-0.474D-04-0.542D-05-0.544D-04-0.450D-04 0.127D-03 Coeff: 0.155D-02 0.486D-02 0.154D-01 0.784D-01 0.185D+00 0.222D+00 Coeff: 0.493D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=1.40D-06 DE=-4.87D-11 OVMax= 7.61D-08 Cycle 14 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.01D+00 9.90D-01 2.87D-01 7.00D-01 7.68D-01 CP: 9.81D-01 9.00D-01 7.27D-01 6.96D-01 9.10D-01 CP: 7.05D-01 4.73D-01 8.62D-01 E= -1163.22777095512 Delta-E= -0.000000000220 Rises=F Damp=F DIIS: error= 2.56D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -1163.22777095519 IErMin=14 ErrMin= 2.56D-09 ErrMax= 2.56D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-15 BMatP= 5.36D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-09-0.176D-04-0.130D-05-0.232D-04-0.244D-04-0.237D-04 Coeff-Com: 0.222D-03 0.106D-02 0.415D-02 0.237D-01 0.604D-01 0.826D-01 Coeff-Com: 0.289D+00 0.539D+00 Coeff: -0.234D-09-0.176D-04-0.130D-05-0.232D-04-0.244D-04-0.237D-04 Coeff: 0.222D-03 0.106D-02 0.415D-02 0.237D-01 0.604D-01 0.826D-01 Coeff: 0.289D+00 0.539D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.77D-09 MaxDP=4.64D-07 DE=-2.20D-10 OVMax= 2.47D-08 Error on total polarization charges = 0.05864 SCF Done: E(RPBE-PBE) = -1163.22777096 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0792 KE= 1.077902738306D+03 PE=-6.136665682971D+03 EE= 2.175223149044D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -7.43 (included in total energy above) Leave Link 502 at Thu Jan 23 20:50:27 2014, MaxMem= 1336934400 cpu: 1405.8 (Enter /prod/G09/g09d1/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10962 LenP2D= 32750. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 199 Leave Link 701 at Thu Jan 23 20:50:38 2014, MaxMem= 1336934400 cpu: 43.6 (Enter /prod/G09/g09d1/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jan 23 20:50:38 2014, MaxMem= 1336934400 cpu: 0.1 (Enter /prod/G09/g09d1/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Thu Jan 23 20:52:31 2014, MaxMem= 1336934400 cpu: 449.5 (Enter /prod/G09/g09d1/l716.exe) Dipole =-3.59605503D-01-2.10440259D-02 3.01244562D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000030945 -0.000038903 -0.000041343 2 6 -0.000009122 0.000089267 0.000124188 3 6 -0.000060702 0.000003064 0.000031465 4 6 0.000052499 -0.000011471 0.000023886 5 6 -0.000015849 0.000033051 0.000038229 6 6 -0.000001843 -0.000025425 -0.000006445 7 6 -0.000008160 -0.000030835 0.000043164 8 6 -0.000027790 0.000031504 -0.000026121 9 6 0.000010510 -0.000004951 -0.000005641 10 1 -0.000003040 -0.000001941 -0.000009228 11 1 -0.000019217 0.000015045 0.000005359 12 1 -0.000015954 0.000003549 0.000013782 13 1 0.000000968 -0.000013062 0.000019826 14 1 -0.000000795 -0.000020092 -0.000009932 15 6 0.000024707 -0.000027817 -0.000023920 16 6 0.000037821 0.000012413 -0.000015458 17 6 -0.000021977 0.000013424 0.000021161 18 6 0.000015280 -0.000011001 -0.000051000 19 6 -0.000042440 0.000007442 -0.000009344 20 1 -0.000003970 0.000004666 0.000008603 21 1 -0.000005912 -0.000011150 -0.000010196 22 1 0.000006515 -0.000012324 -0.000006525 23 1 0.000009817 0.000010538 0.000004052 24 1 0.000020035 0.000005583 0.000014402 25 6 -0.000022460 -0.000055419 -0.000014682 26 6 0.000062863 0.000012804 -0.000009174 27 6 -0.000026402 0.000022263 0.000031794 28 6 0.000007701 -0.000035855 -0.000060208 29 6 0.000026112 -0.000023973 -0.000037252 30 1 0.000001260 -0.000010518 -0.000002236 31 1 -0.000010138 0.000017792 0.000000858 32 46 -0.000023476 0.000034025 -0.000003071 33 1 0.000002493 0.000005430 -0.000024283 34 1 0.000011947 0.000001077 -0.000017702 35 1 -0.000002224 0.000011800 0.000002994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124188 RMS 0.000027534 Leave Link 716 at Thu Jan 23 20:52:43 2014, MaxMem= 1336934400 cpu: 36.0 (Enter /prod/G09/g09d1/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000105159 RMS 0.000018653 Search for a local minimum. Step number 11 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18653D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= -5.61D-06 DEPred=-8.04D-06 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 8.4853D-01 3.5151D-01 Trust test= 6.98D-01 RLast= 1.17D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00204 0.00455 0.01322 0.01408 Eigenvalues --- 0.01451 0.01885 0.01914 0.01949 0.01972 Eigenvalues --- 0.01973 0.01978 0.01982 0.01985 0.01988 Eigenvalues --- 0.01991 0.01992 0.01993 0.01996 0.01997 Eigenvalues --- 0.02000 0.02001 0.02002 0.02008 0.02009 Eigenvalues --- 0.02010 0.02023 0.02081 0.02499 0.02570 Eigenvalues --- 0.07390 0.07747 0.10847 0.15839 0.15957 Eigenvalues --- 0.15988 0.15994 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16014 Eigenvalues --- 0.16044 0.16083 0.16110 0.18694 0.19414 Eigenvalues --- 0.21941 0.21979 0.21988 0.22011 0.22039 Eigenvalues --- 0.22067 0.22141 0.22261 0.22332 0.23134 Eigenvalues --- 0.23468 0.23491 0.23553 0.25768 0.26071 Eigenvalues --- 0.28302 0.34464 0.34478 0.34501 0.34607 Eigenvalues --- 0.34611 0.34618 0.34621 0.34623 0.34629 Eigenvalues --- 0.34635 0.34637 0.34695 0.34764 0.34953 Eigenvalues --- 0.35575 0.40406 0.40455 0.40484 0.40520 Eigenvalues --- 0.40545 0.40688 0.43691 0.43928 0.44071 Eigenvalues --- 0.44109 0.44198 0.44332 0.44353 0.44523 Eigenvalues --- 0.44694 0.44765 0.44858 0.45975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.87317362D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.72D-06 SmlDif= 1.00D-05 RMS Error= 0.8191508213D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.19212 -0.38277 -0.26762 0.69435 -0.23608 Iteration 1 RMS(Cart)= 0.00602958 RMS(Int)= 0.00001400 Iteration 2 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 ITry= 1 IFail=0 DXMaxC= 2.78D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50730 -0.00002 -0.00012 -0.00003 -0.00015 3.50715 R2 3.50765 0.00000 0.00008 -0.00003 0.00005 3.50770 R3 3.50774 -0.00001 -0.00009 -0.00002 -0.00011 3.50763 R4 4.10139 -0.00001 0.00025 -0.00026 -0.00001 4.10138 R5 2.66539 0.00006 0.00014 0.00012 0.00026 2.66565 R6 2.66479 -0.00003 -0.00011 0.00000 -0.00011 2.66468 R7 2.66365 -0.00001 0.00003 0.00000 0.00003 2.66369 R8 2.66806 -0.00002 -0.00006 -0.00003 -0.00008 2.66798 R9 2.66783 0.00000 -0.00004 0.00003 -0.00001 2.66782 R10 2.66369 -0.00003 0.00000 -0.00007 -0.00007 2.66362 R11 2.64864 -0.00001 0.00004 -0.00002 0.00002 2.64866 R12 2.07158 0.00002 0.00006 -0.00001 0.00004 2.07163 R13 2.65747 0.00002 -0.00002 0.00008 0.00006 2.65754 R14 2.06904 0.00001 0.00002 0.00000 0.00002 2.06906 R15 2.65211 -0.00003 0.00001 -0.00002 0.00000 2.65211 R16 2.06879 0.00001 0.00002 -0.00002 0.00000 2.06879 R17 2.65578 0.00001 -0.00004 0.00006 0.00002 2.65580 R18 2.06925 0.00001 0.00003 -0.00002 0.00001 2.06926 R19 2.06797 0.00001 0.00002 -0.00007 -0.00005 2.06792 R20 2.65556 -0.00001 -0.00004 0.00001 -0.00003 2.65553 R21 2.06758 0.00000 0.00003 -0.00003 0.00000 2.06758 R22 2.65216 -0.00001 0.00002 0.00003 0.00004 2.65220 R23 2.06925 0.00001 0.00003 -0.00002 0.00001 2.06926 R24 2.65742 0.00001 -0.00003 0.00004 0.00001 2.65743 R25 2.06879 0.00001 0.00002 -0.00003 0.00000 2.06879 R26 2.64918 -0.00002 0.00000 0.00002 0.00003 2.64921 R27 2.06903 0.00001 0.00002 -0.00002 0.00000 2.06903 R28 2.07167 0.00001 0.00003 -0.00002 0.00002 2.07169 R29 2.65045 -0.00004 -0.00010 -0.00003 -0.00013 2.65032 R30 2.07196 0.00001 0.00002 -0.00004 -0.00002 2.07194 R31 2.65625 0.00002 0.00008 0.00004 0.00013 2.65638 R32 2.06898 0.00001 0.00003 -0.00002 0.00001 2.06899 R33 2.65352 -0.00003 -0.00007 0.00000 -0.00007 2.65346 R34 2.06888 0.00000 0.00001 -0.00003 -0.00002 2.06886 R35 2.65428 0.00002 0.00006 0.00006 0.00012 2.65440 R36 2.06926 0.00001 0.00003 -0.00002 0.00001 2.06927 R37 2.06826 0.00001 0.00001 -0.00003 -0.00002 2.06825 A1 1.79186 -0.00002 -0.00046 -0.00017 -0.00063 1.79123 A2 1.78480 0.00004 0.00016 0.00037 0.00053 1.78534 A3 2.02649 -0.00003 -0.00027 -0.00007 -0.00034 2.02616 A4 1.79266 -0.00005 -0.00015 0.00008 -0.00007 1.79259 A5 2.01846 0.00005 0.00036 0.00017 0.00054 2.01899 A6 2.01480 0.00000 0.00028 -0.00034 -0.00006 2.01474 A7 2.06140 -0.00008 -0.00033 -0.00032 -0.00065 2.06075 A8 2.14163 0.00011 0.00041 0.00037 0.00078 2.14241 A9 2.07991 -0.00002 -0.00007 -0.00006 -0.00013 2.07978 A10 2.14789 0.00004 -0.00009 0.00002 -0.00008 2.14782 A11 2.05702 -0.00004 0.00009 -0.00003 0.00006 2.05707 A12 2.07827 0.00000 0.00001 0.00001 0.00002 2.07829 A13 2.05396 0.00005 0.00021 -0.00004 0.00017 2.05413 A14 2.15071 -0.00005 -0.00027 0.00004 -0.00023 2.15049 A15 2.07849 0.00000 0.00004 0.00000 0.00005 2.07854 A16 2.10354 0.00000 -0.00001 0.00001 -0.00001 2.10353 A17 2.08150 -0.00001 -0.00017 0.00003 -0.00014 2.08137 A18 2.09812 0.00001 0.00018 -0.00003 0.00015 2.09827 A19 2.09633 0.00000 -0.00003 -0.00001 -0.00003 2.09630 A20 2.08973 0.00000 0.00000 0.00001 0.00001 2.08974 A21 2.09704 0.00000 0.00003 0.00000 0.00003 2.09707 A22 2.08894 0.00000 0.00002 -0.00002 0.00000 2.08894 A23 2.09706 0.00000 0.00000 -0.00001 -0.00001 2.09705 A24 2.09717 0.00000 -0.00002 0.00003 0.00001 2.09718 A25 2.09970 0.00000 0.00000 0.00001 0.00001 2.09971 A26 2.09701 0.00001 0.00000 0.00003 0.00004 2.09705 A27 2.08647 -0.00001 -0.00001 -0.00004 -0.00005 2.08642 A28 2.09921 0.00001 -0.00003 0.00000 -0.00003 2.09919 A29 2.09710 -0.00002 -0.00004 -0.00007 -0.00011 2.09699 A30 2.08687 0.00002 0.00007 0.00007 0.00014 2.08701 A31 2.09956 0.00000 -0.00002 -0.00001 -0.00003 2.09952 A32 2.09685 0.00001 0.00000 -0.00001 -0.00001 2.09684 A33 2.08678 0.00000 0.00002 0.00002 0.00004 2.08682 A34 2.09963 0.00001 0.00002 0.00002 0.00004 2.09967 A35 2.08633 -0.00001 0.00000 -0.00003 -0.00003 2.08630 A36 2.09723 0.00000 -0.00001 0.00000 -0.00001 2.09722 A37 2.08897 -0.00001 0.00000 -0.00003 -0.00003 2.08893 A38 2.09707 0.00001 -0.00002 0.00001 -0.00001 2.09706 A39 2.09713 0.00001 0.00002 0.00001 0.00004 2.09717 A40 2.09631 0.00000 -0.00001 0.00000 -0.00001 2.09630 A41 2.09696 0.00001 0.00004 0.00001 0.00005 2.09702 A42 2.08984 0.00000 -0.00003 -0.00001 -0.00004 2.08981 A43 2.10348 0.00001 0.00001 0.00001 0.00002 2.10350 A44 2.08088 0.00002 -0.00002 0.00006 0.00004 2.08092 A45 2.09880 -0.00003 0.00001 -0.00007 -0.00006 2.09874 A46 2.10262 0.00002 0.00006 0.00007 0.00013 2.10275 A47 2.07768 0.00001 0.00014 0.00004 0.00018 2.07786 A48 2.10285 -0.00003 -0.00019 -0.00011 -0.00031 2.10255 A49 2.09597 0.00000 0.00002 -0.00002 -0.00001 2.09596 A50 2.08998 0.00000 -0.00005 0.00000 -0.00005 2.08993 A51 2.09719 0.00001 0.00003 0.00003 0.00006 2.09725 A52 2.09010 -0.00001 -0.00010 -0.00003 -0.00013 2.08996 A53 2.09673 0.00000 0.00005 0.00000 0.00004 2.09678 A54 2.09633 0.00001 0.00005 0.00004 0.00009 2.09642 A55 2.09858 0.00002 0.00010 0.00007 0.00017 2.09876 A56 2.09717 0.00000 0.00001 -0.00001 0.00000 2.09717 A57 2.08743 -0.00002 -0.00011 -0.00006 -0.00017 2.08726 A58 2.09910 0.00000 -0.00001 -0.00003 -0.00003 2.09906 A59 2.09543 0.00001 0.00005 0.00007 0.00013 2.09555 A60 2.08866 -0.00001 -0.00005 -0.00005 -0.00009 2.08857 D1 -1.58705 0.00000 0.00825 0.00081 0.00906 -1.57798 D2 1.53086 0.00000 0.00828 0.00056 0.00884 1.53970 D3 2.84191 0.00004 0.00849 0.00067 0.00916 2.85108 D4 -0.32336 0.00004 0.00853 0.00041 0.00894 -0.31442 D5 0.63254 0.00003 0.00818 0.00086 0.00904 0.64158 D6 -2.53274 0.00003 0.00822 0.00060 0.00882 -2.52393 D7 -0.16296 -0.00001 0.00002 -0.00107 -0.00104 -0.16400 D8 2.98291 -0.00002 0.00019 -0.00101 -0.00082 2.98208 D9 1.68522 0.00002 0.00002 -0.00070 -0.00068 1.68454 D10 -1.45210 0.00001 0.00018 -0.00064 -0.00046 -1.45256 D11 -2.38765 0.00001 0.00050 -0.00096 -0.00046 -2.38812 D12 0.75821 0.00000 0.00066 -0.00090 -0.00024 0.75796 D13 -1.43334 0.00002 -0.00489 0.00387 -0.00103 -1.43437 D14 1.70000 0.00000 -0.00589 0.00395 -0.00194 1.69806 D15 2.99624 0.00004 -0.00441 0.00391 -0.00049 2.99574 D16 -0.15360 0.00002 -0.00540 0.00399 -0.00141 -0.15501 D17 0.78358 0.00001 -0.00494 0.00385 -0.00109 0.78249 D18 -2.36626 -0.00001 -0.00593 0.00393 -0.00200 -2.36826 D19 3.10640 0.00000 -0.00048 -0.00012 -0.00061 3.10579 D20 -0.04270 0.00000 -0.00049 -0.00043 -0.00092 -0.04362 D21 -0.01237 0.00000 -0.00052 0.00012 -0.00040 -0.01278 D22 3.12172 -0.00001 -0.00053 -0.00019 -0.00072 3.12100 D23 -3.11566 0.00000 0.00021 0.00041 0.00063 -3.11503 D24 0.02467 0.00001 0.00030 0.00034 0.00064 0.02531 D25 0.00201 0.00000 0.00024 0.00015 0.00039 0.00240 D26 -3.14085 0.00001 0.00033 0.00008 0.00041 -3.14044 D27 -3.13509 0.00000 0.00004 0.00028 0.00032 -3.13477 D28 0.00891 -0.00001 0.00003 -0.00008 -0.00005 0.00885 D29 0.00218 0.00001 -0.00013 0.00023 0.00010 0.00228 D30 -3.13701 -0.00001 -0.00014 -0.00013 -0.00027 -3.13728 D31 3.12154 0.00000 -0.00013 -0.00015 -0.00028 3.12125 D32 -0.02724 0.00000 -0.00007 -0.00011 -0.00018 -0.02742 D33 -0.01596 0.00000 0.00003 -0.00010 -0.00007 -0.01603 D34 3.11845 0.00000 0.00009 -0.00005 0.00003 3.11848 D35 3.11767 -0.00002 -0.00084 -0.00031 -0.00115 3.11652 D36 -0.03054 -0.00001 -0.00096 0.00029 -0.00067 -0.03120 D37 -0.01603 -0.00001 0.00012 -0.00039 -0.00027 -0.01630 D38 3.11895 0.00001 0.00000 0.00022 0.00021 3.11916 D39 -3.13088 0.00002 0.00089 0.00028 0.00117 -3.12971 D40 0.01127 0.00001 0.00064 -0.00003 0.00062 0.01189 D41 0.00236 0.00000 -0.00012 0.00036 0.00024 0.00260 D42 -3.13868 0.00000 -0.00036 0.00005 -0.00031 -3.13899 D43 0.01865 0.00000 -0.00014 0.00024 0.00010 0.01875 D44 -3.13679 0.00001 -0.00009 0.00049 0.00040 -3.13639 D45 -3.11626 -0.00001 -0.00001 -0.00037 -0.00039 -3.11665 D46 0.01148 0.00000 0.00004 -0.00012 -0.00008 0.01139 D47 -0.00743 0.00000 0.00015 -0.00005 0.00010 -0.00732 D48 3.12730 0.00000 0.00011 0.00005 0.00016 3.12746 D49 -3.13511 -0.00001 0.00010 -0.00030 -0.00020 -3.13531 D50 -0.00038 0.00000 0.00005 -0.00020 -0.00015 -0.00053 D51 -0.00621 0.00000 -0.00015 0.00002 -0.00013 -0.00634 D52 3.13753 0.00000 0.00002 -0.00019 -0.00017 3.13736 D53 -3.14093 0.00000 -0.00010 -0.00008 -0.00019 -3.14112 D54 0.00281 -0.00001 0.00006 -0.00029 -0.00023 0.00258 D55 0.00871 0.00000 0.00013 -0.00018 -0.00004 0.00867 D56 -3.13343 0.00001 0.00038 0.00013 0.00051 -3.13292 D57 -3.13501 0.00000 -0.00003 0.00003 0.00000 -3.13501 D58 0.00603 0.00001 0.00021 0.00034 0.00055 0.00658 D59 0.00941 0.00000 0.00006 -0.00012 -0.00006 0.00935 D60 -3.13385 0.00000 0.00010 -0.00020 -0.00009 -3.13395 D61 -3.13457 0.00001 0.00007 0.00024 0.00031 -3.13426 D62 0.00535 0.00001 0.00012 0.00016 0.00028 0.00563 D63 -0.00731 -0.00001 0.00011 -0.00011 0.00000 -0.00732 D64 3.14115 0.00000 0.00003 0.00001 0.00004 3.14120 D65 3.13597 0.00000 0.00007 -0.00003 0.00003 3.13600 D66 0.00125 0.00000 -0.00001 0.00008 0.00008 0.00132 D67 -0.00643 0.00001 -0.00021 0.00023 0.00003 -0.00640 D68 -3.13545 0.00000 -0.00009 -0.00005 -0.00015 -3.13559 D69 3.12829 0.00000 -0.00013 0.00011 -0.00002 3.12827 D70 -0.00073 -0.00001 -0.00002 -0.00017 -0.00019 -0.00092 D71 0.01817 -0.00001 0.00014 -0.00013 0.00001 0.01818 D72 -3.11616 -0.00001 0.00008 -0.00018 -0.00010 -3.11626 D73 -3.13594 0.00000 0.00003 0.00016 0.00019 -3.13576 D74 0.01291 0.00000 -0.00003 0.00011 0.00008 0.01299 D75 0.01381 0.00000 0.00024 -0.00042 -0.00018 0.01363 D76 -3.13819 0.00000 0.00021 -0.00013 0.00008 -3.13811 D77 -3.12017 0.00000 0.00025 -0.00011 0.00014 -3.12003 D78 0.01101 0.00000 0.00021 0.00018 0.00040 0.01141 D79 -0.00476 0.00001 0.00032 0.00046 0.00078 -0.00398 D80 3.12983 0.00000 0.00010 0.00032 0.00043 3.13026 D81 -3.13590 0.00001 0.00035 0.00016 0.00051 -3.13539 D82 -0.00131 0.00000 0.00014 0.00003 0.00016 -0.00114 D83 -0.00558 -0.00001 -0.00060 -0.00019 -0.00079 -0.00636 D84 3.13732 -0.00001 -0.00031 -0.00018 -0.00049 3.13683 D85 -3.14017 -0.00001 -0.00038 -0.00005 -0.00044 -3.14061 D86 0.00272 -0.00001 -0.00010 -0.00004 -0.00014 0.00258 D87 0.00694 0.00001 0.00032 -0.00012 0.00020 0.00714 D88 -3.13339 0.00000 0.00023 -0.00004 0.00018 -3.13321 D89 -3.13595 0.00001 0.00003 -0.00013 -0.00009 -3.13604 D90 0.00690 0.00000 -0.00005 -0.00006 -0.00011 0.00679 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.027834 0.001800 NO RMS Displacement 0.006031 0.001200 NO Predicted change in Energy=-5.302998D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 23 20:52:46 2014, MaxMem= 1336934400 cpu: 7.1 (Enter /prod/G09/g09d1/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.271286 0.005380 -0.330132 2 6 0 -0.426211 -0.346040 -0.992999 3 6 0 1.461428 -1.276448 0.998857 4 6 0 1.001353 1.563822 0.641321 5 6 0 0.995889 2.785402 -0.066320 6 6 0 0.767484 3.995157 0.603627 7 6 0 0.563529 4.003455 1.995041 8 6 0 0.581070 2.794342 2.707337 9 6 0 0.793560 1.578435 2.035371 10 1 0 1.178325 2.779151 -1.147273 11 1 0 0.761210 4.934564 0.041235 12 1 0 0.398243 4.949284 2.520950 13 1 0 0.427078 2.792359 3.791458 14 1 0 0.796772 0.641889 2.601372 15 6 0 0.398955 -2.091772 1.438476 16 6 0 0.606291 -3.039075 2.455505 17 6 0 1.870237 -3.174169 3.050452 18 6 0 2.933873 -2.362181 2.618136 19 6 0 2.733478 -1.427879 1.592346 20 1 0 -0.593017 -1.991878 0.987806 21 1 0 -0.226077 -3.670967 2.782486 22 1 0 2.028939 -3.912710 3.842826 23 1 0 3.924426 -2.465099 3.073096 24 1 0 3.566794 -0.810355 1.237244 25 6 0 -0.544949 -1.253626 -2.066303 26 6 0 -1.806923 -1.588705 -2.578279 27 6 0 -2.965314 -1.007569 -2.033861 28 6 0 -2.854050 -0.094528 -0.972913 29 6 0 -1.591932 0.232906 -0.450533 30 1 0 -3.950046 -1.260496 -2.439939 31 1 0 -1.516887 0.939748 0.381697 32 46 0 2.870429 0.085426 -1.795321 33 1 0 0.363904 -1.687746 -2.499514 34 1 0 -1.885319 -2.297019 -3.409465 35 1 0 -3.751631 0.365595 -0.546667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.855905 0.000000 3 C 1.856193 2.897643 0.000000 4 C 1.856159 2.890763 2.899420 0.000000 5 C 2.806058 3.561885 4.224921 1.411752 0.000000 6 C 4.128443 4.777040 5.331753 2.442848 1.401608 7 C 4.678884 5.368992 5.447567 2.824191 2.433063 8 C 4.181019 4.956723 4.501696 2.441155 2.804519 9 C 2.880682 3.789786 3.109786 1.409527 2.432038 10 H 2.893124 3.516412 4.597163 2.169658 1.096258 11 H 4.969401 5.510389 6.323292 3.432153 2.164611 12 H 5.773478 6.408433 6.496681 3.918941 3.425424 13 H 5.046527 5.785212 5.042191 3.429643 3.899493 14 H 3.037108 3.923161 2.586472 2.175687 3.427955 15 C 2.878712 3.104923 1.409563 3.789684 5.138829 16 C 4.179796 4.495628 2.441297 4.963264 6.358923 17 C 4.679382 5.442562 2.824448 5.385854 6.781978 18 C 4.130597 5.328723 2.443148 4.801659 6.120433 19 C 2.808587 4.223508 1.411832 3.585384 4.849961 20 H 3.033418 2.580736 2.175479 3.912169 5.143754 21 H 5.044404 5.034827 3.429683 5.787416 7.161954 22 H 5.773998 6.491079 3.919197 6.426349 7.823894 23 H 4.972362 6.320726 3.432450 5.539864 6.782331 24 H 2.896800 4.597136 2.169478 3.545889 4.608503 25 C 2.810355 1.410600 3.663506 4.202415 4.763177 26 C 4.131663 2.442068 4.855464 5.309488 5.770485 27 C 4.677343 2.822775 5.372683 5.431675 5.826575 28 C 4.176307 2.440915 4.889597 4.496666 4.892641 29 C 2.874766 1.410090 3.701607 3.112653 3.655088 30 H 5.772004 3.917561 6.411679 6.479760 6.816570 31 H 3.025500 2.175458 3.763347 2.607375 3.149793 32 Pd 2.170356 3.420192 3.412831 3.408273 3.713922 33 H 2.897626 2.166573 3.689488 4.565509 5.131168 34 H 4.974685 3.431417 5.628107 6.296653 6.731194 35 H 5.040469 3.429877 5.679871 5.043601 5.350246 6 7 8 9 10 6 C 0.000000 7 C 1.406307 0.000000 8 C 2.429465 1.403434 0.000000 9 C 2.809113 2.436239 1.405389 0.000000 10 H 2.170970 3.427978 3.900636 3.423301 0.000000 11 H 1.094902 2.173338 3.423609 3.904001 2.496466 12 H 2.173206 1.094756 2.170700 3.428510 4.332882 13 H 3.424159 2.170826 1.095005 2.166047 4.995559 14 H 3.903364 3.423766 2.165829 1.094298 4.331953 15 C 6.154957 6.122797 5.051464 3.739307 5.569507 16 C 7.275702 7.057697 5.838905 4.640364 6.867240 17 C 7.655210 7.371544 6.115783 4.977637 7.317216 18 C 7.011935 6.821152 5.668631 4.522059 6.610110 19 C 5.852522 5.862613 4.868595 3.605202 5.255770 20 H 6.151678 6.188388 5.219499 3.970784 5.518961 21 H 8.031441 7.755018 6.515931 5.399451 7.682407 22 H 8.638173 8.259988 6.954870 5.911491 8.390807 23 H 7.602596 7.368855 6.242879 5.218177 7.270127 24 H 5.597370 5.724214 4.906074 3.746219 4.926994 25 C 6.033301 6.734994 6.359371 5.160999 4.480801 26 C 6.923266 7.603062 7.269894 6.170823 5.480661 27 C 6.776237 7.334518 7.036358 6.113526 5.682871 28 C 5.685641 6.105904 5.804297 5.015340 4.954642 29 C 4.564278 4.984364 4.610319 3.698749 3.826635 30 H 7.690272 8.231075 7.966629 7.112646 6.655067 31 H 3.821404 4.039469 3.639993 2.912169 3.603515 32 Pd 5.046120 5.919424 5.731782 4.606155 3.246435 33 H 6.487506 7.254698 6.873686 5.605152 4.737615 34 H 7.920464 8.654566 8.331885 7.200124 6.345938 35 H 5.909255 6.189904 5.937984 5.366252 5.521815 11 12 13 14 15 11 H 0.000000 12 H 2.506182 0.000000 13 H 4.331842 2.503467 0.000000 14 H 4.998263 4.326540 2.485458 0.000000 15 C 7.173068 7.123778 5.421443 2.997246 0.000000 16 C 8.332563 7.991335 5.985190 3.688773 1.405247 17 C 8.719912 8.272703 6.183142 3.989523 2.436128 18 C 8.037623 7.739275 5.850640 3.686722 2.809009 19 C 6.839333 6.854475 5.288287 3.008804 2.431959 20 H 7.120781 7.177245 5.638260 3.387010 1.094116 21 H 9.085393 8.646785 6.574132 4.436186 2.165845 22 H 9.712543 9.107220 6.893950 4.878915 3.428347 23 H 8.599601 8.228724 6.355183 4.433748 3.903883 24 H 6.504294 6.697840 5.418613 3.412167 3.423117 25 C 6.666443 7.772296 7.185276 5.213481 3.725174 26 C 7.483996 8.579638 8.047237 6.211567 4.610129 27 C 7.314503 8.218510 7.738354 6.193495 4.954889 28 C 6.276175 6.944388 6.465226 5.162007 4.515066 29 C 5.280597 5.919014 5.349924 3.897089 3.596681 30 H 8.168900 9.059768 8.626422 7.180959 5.886164 31 H 4.611312 4.931582 4.340235 3.220046 3.738629 32 Pd 5.597847 6.956940 6.671548 4.892915 4.615823 33 H 7.104100 8.322042 7.723448 5.624376 3.958817 34 H 8.438439 9.638121 9.116043 7.208395 5.363074 35 H 6.448786 6.902313 6.493853 5.538452 5.216014 16 17 18 19 20 16 C 0.000000 17 C 1.403485 0.000000 18 C 2.429459 1.406251 0.000000 19 C 2.804624 2.433266 1.401900 0.000000 20 H 2.165433 3.423439 3.903083 3.427700 0.000000 21 H 1.095008 2.170978 3.424210 3.899595 2.484927 22 H 2.170674 1.094754 2.173226 3.425699 4.326129 23 H 3.423578 2.173243 1.094886 2.164902 4.997966 24 H 3.900760 3.428359 2.171547 1.096289 4.331540 25 C 4.995991 5.975181 5.939282 4.915705 3.142437 26 C 5.767682 6.907808 7.076450 6.167270 3.788546 27 C 6.085867 7.343496 7.633902 6.767737 3.965744 28 C 5.691956 6.927520 7.178993 6.291172 3.543533 29 C 4.897254 5.987626 6.052613 5.063668 2.831310 30 H 6.920182 8.226921 8.613140 7.807486 4.853246 31 H 4.963829 5.959797 5.976092 5.013675 3.132944 32 Pd 5.740936 5.925104 5.047119 3.712834 4.904737 33 H 5.141697 5.939748 5.766277 4.735581 3.628994 34 H 6.415344 7.523571 7.717567 6.863440 4.593381 35 H 6.292558 7.554772 7.883699 7.060351 4.229554 21 22 23 24 25 21 H 0.000000 22 H 2.503569 0.000000 23 H 4.331887 2.506179 0.000000 24 H 4.995672 4.333435 2.497284 0.000000 25 C 5.427336 6.972334 6.917832 5.293047 0.000000 26 C 5.964285 7.832332 8.096571 6.636330 1.402489 27 C 6.147707 8.241229 8.699076 7.308040 2.433056 28 C 5.813792 7.849423 8.242422 6.828209 2.805522 29 C 5.249590 6.980671 7.079929 5.527155 2.432419 30 H 6.852156 9.069490 9.687721 8.380166 3.425542 31 H 5.356181 6.935319 6.960209 5.444138 3.427573 32 Pd 6.682451 6.962894 5.596210 3.237870 3.678491 33 H 5.672809 6.924456 6.658496 4.999168 1.096423 34 H 6.555995 8.398071 8.706606 7.316257 2.165490 35 H 6.309249 8.425350 8.946360 7.623945 3.900510 26 27 28 29 30 26 C 0.000000 27 C 1.405695 0.000000 28 C 2.430276 1.404149 0.000000 29 C 2.809233 2.435546 1.404647 0.000000 30 H 2.172518 1.094792 2.170911 3.427636 0.000000 31 H 3.903672 3.424165 2.166264 1.094470 4.327004 32 Pd 5.029250 5.942006 5.786052 4.662926 6.981828 33 H 2.174512 3.429746 3.901804 3.422356 4.335464 34 H 1.094863 2.172868 3.424352 3.904084 2.505485 35 H 3.424708 2.171548 1.095011 2.165905 2.503602 31 32 33 34 35 31 H 0.000000 32 Pd 4.971702 0.000000 33 H 4.329258 3.150031 0.000000 34 H 4.998531 5.558655 2.501645 0.000000 35 H 2.487084 6.744576 4.996743 4.332233 0.000000 Symmetry turned off by external request. Stoichiometry C18H15PPd Framework group C1[X(C18H15PPd)] Deg. of freedom 99 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2191922 0.2185223 0.2091443 Leave Link 202 at Thu Jan 23 20:52:46 2014, MaxMem= 1336934400 cpu: 0.0 (Enter /prod/G09/g09d1/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 457 basis functions, 802 primitive gaussians, 479 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1720.3819179421 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0246771066 Hartrees. Nuclear repulsion after empirical dispersion term = 1720.3572408355 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 35 GePol: Total number of spheres = 35 GePol: Number of exposed spheres = 35 (100.00%) GePol: Number of points = 2784 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-09 GePol: Maximum weight of points = 0.21314 GePol: Number of points with low weight = 142 GePol: Fraction of low-weight points (<1% of avg) = 5.10% GePol: Cavity surface area = 314.851 Ang**2 GePol: Cavity volume = 294.669 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0118305937 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1720.3454102418 Hartrees. Leave Link 301 at Thu Jan 23 20:52:47 2014, MaxMem= 1336934400 cpu: 0.6 (Enter /prod/G09/g09d1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10968 LenP2D= 32757. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 1.22D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 474 474 474 474 474 MxSgAt= 35 MxSgA2= 35. Leave Link 302 at Thu Jan 23 20:52:48 2014, MaxMem= 1336934400 cpu: 4.8 (Enter /prod/G09/g09d1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 23 20:52:50 2014, MaxMem= 1336934400 cpu: 4.8 (Enter /prod/G09/g09d1/l401.exe) Initial guess from the checkpoint file: "/cescascratch/mbesora/PBEDTolPdPPh3.chk" B after Tr= -0.000404 0.001376 -0.000459 Rot= 1.000000 -0.000179 -0.000130 -0.000148 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.60D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1163.71835669886 Leave Link 401 at Thu Jan 23 20:53:06 2014, MaxMem= 1336934400 cpu: 59.6 (Enter /prod/G09/g09d1/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 712691 IEndB= 712691 NGot= 1336934400 MDV= 1336468270 LenX= 1336468270 LenY= 1336238350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 23251968. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2782. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1947 550. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2782. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-13 for 1478 1418. E= -1163.22708769958 DIIS: error= 2.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1163.22708769958 IErMin= 1 ErrMin= 2.32D-03 ErrMax= 2.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-04 BMatP= 9.83D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.318 Goal= None Shift= 0.000 GapD= 0.318 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.58D-03 MaxDP=7.97D-02 OVMax= 1.19D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.58D-03 CP: 9.99D-01 E= -1163.22776228731 Delta-E= -0.000674587727 Rises=F Damp=F DIIS: error= 9.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1163.22776228731 IErMin= 2 ErrMin= 9.87D-05 ErrMax= 9.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-06 BMatP= 9.83D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-01 0.989D+00 Coeff: 0.108D-01 0.989D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.64D-04 MaxDP=5.85D-02 DE=-6.75D-04 OVMax= 2.94D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.33D-04 CP: 1.00D+00 9.85D-01 E= -1163.22770866185 Delta-E= 0.000053625456 Rises=F Damp=F DIIS: error= 2.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1163.22776228731 IErMin= 2 ErrMin= 9.87D-05 ErrMax= 2.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-05 BMatP= 8.15D-06 IDIUse=3 WtCom= 3.76D-01 WtEn= 6.24D-01 Coeff-Com: 0.535D-03 0.729D+00 0.270D+00 Coeff-En: 0.000D+00 0.811D+00 0.189D+00 Coeff: 0.201D-03 0.781D+00 0.219D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.49D-04 MaxDP=4.61D-02 DE= 5.36D-05 OVMax= 1.71D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.25D-04 CP: 1.00D+00 9.79D-01 4.07D-01 E= -1163.22776923330 Delta-E= -0.000060571451 Rises=F Damp=F DIIS: error= 5.49D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1163.22776923330 IErMin= 4 ErrMin= 5.49D-05 ErrMax= 5.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 8.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D-06 0.476D+00 0.118D+00 0.406D+00 Coeff: 0.609D-06 0.476D+00 0.118D+00 0.406D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=9.18D-05 MaxDP=7.32D-03 DE=-6.06D-05 OVMax= 4.84D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.60D-05 CP: 1.00D+00 9.75D-01 2.95D-01 8.72D-01 E= -1163.22777131128 Delta-E= -0.000002077978 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1163.22777131128 IErMin= 5 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 2.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-04 0.233D+00 0.405D-01 0.327D+00 0.399D+00 Coeff: -0.279D-04 0.233D+00 0.405D-01 0.327D+00 0.399D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.51D-05 MaxDP=3.06D-03 DE=-2.08D-06 OVMax= 1.70D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.82D-05 CP: 1.00D+00 9.80D-01 2.92D-01 7.78D-01 7.75D-01 E= -1163.22777158401 Delta-E= -0.000000272732 Rises=F Damp=F DIIS: error= 2.58D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1163.22777158401 IErMin= 6 ErrMin= 2.58D-06 ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 2.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-04 0.121D+00 0.193D-01 0.183D+00 0.250D+00 0.427D+00 Coeff: -0.112D-04 0.121D+00 0.193D-01 0.183D+00 0.250D+00 0.427D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=7.49D-06 MaxDP=6.78D-04 DE=-2.73D-07 OVMax= 3.27D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.08D-06 CP: 1.00D+00 9.81D-01 2.92D-01 7.85D-01 7.70D-01 CP: 9.27D-01 E= -1163.22777159395 Delta-E= -0.000000009939 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1163.22777159395 IErMin= 7 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-05 0.396D-01 0.595D-02 0.647D-01 0.952D-01 0.283D+00 Coeff-Com: 0.512D+00 Coeff: -0.244D-05 0.396D-01 0.595D-02 0.647D-01 0.952D-01 0.283D+00 Coeff: 0.512D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=3.96D-04 DE=-9.94D-09 OVMax= 1.43D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 9.80D-01 2.93D-01 7.91D-01 7.86D-01 CP: 9.12D-01 8.88D-01 E= -1163.22777159497 Delta-E= -0.000000001021 Rises=F Damp=F DIIS: error= 7.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1163.22777159497 IErMin= 8 ErrMin= 7.20D-07 ErrMax= 7.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-05 0.113D-01 0.154D-02 0.202D-01 0.320D-01 0.142D+00 Coeff-Com: 0.371D+00 0.422D+00 Coeff: -0.163D-05 0.113D-01 0.154D-02 0.202D-01 0.320D-01 0.142D+00 Coeff: 0.371D+00 0.422D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.30D-04 DE=-1.02D-09 OVMax= 6.37D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.98D-07 CP: 1.00D+00 9.80D-01 2.93D-01 7.91D-01 7.83D-01 CP: 9.23D-01 9.00D-01 7.01D-01 E= -1163.22777159545 Delta-E= -0.000000000475 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1163.22777159545 IErMin= 9 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 3.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-05 0.198D-02 0.185D-03 0.457D-02 0.831D-02 0.556D-01 Coeff-Com: 0.177D+00 0.274D+00 0.478D+00 Coeff: -0.116D-05 0.198D-02 0.185D-03 0.457D-02 0.831D-02 0.556D-01 Coeff: 0.177D+00 0.274D+00 0.478D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.44D-07 MaxDP=4.16D-05 DE=-4.75D-10 OVMax= 1.66D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 9.80D-01 2.93D-01 7.91D-01 7.86D-01 CP: 9.29D-01 8.78D-01 6.65D-01 6.90D-01 E= -1163.22777159539 Delta-E= 0.000000000058 Rises=F Damp=F DIIS: error= 4.01D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1163.22777159545 IErMin=10 ErrMin= 4.01D-08 ErrMax= 4.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-12 BMatP= 2.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-06 0.584D-03 0.181D-04 0.169D-02 0.332D-02 0.255D-01 Coeff-Com: 0.864D-01 0.140D+00 0.291D+00 0.452D+00 Coeff: -0.594D-06 0.584D-03 0.181D-04 0.169D-02 0.332D-02 0.255D-01 Coeff: 0.864D-01 0.140D+00 0.291D+00 0.452D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=1.28D-05 DE= 5.78D-11 OVMax= 5.92D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 7.60D-08 CP: 1.00D+00 9.80D-01 2.93D-01 7.91D-01 7.85D-01 CP: 9.30D-01 8.83D-01 6.57D-01 6.72D-01 7.94D-01 E= -1163.22777159545 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.85D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1163.22777159545 IErMin=11 ErrMin= 1.85D-08 ErrMax= 1.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-13 BMatP= 1.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.999D-07-0.749D-04-0.365D-04 0.761D-04 0.315D-03 0.432D-02 Coeff-Com: 0.175D-01 0.309D-01 0.874D-01 0.310D+00 0.549D+00 Coeff: -0.999D-07-0.749D-04-0.365D-04 0.761D-04 0.315D-03 0.432D-02 Coeff: 0.175D-01 0.309D-01 0.874D-01 0.310D+00 0.549D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.41D-08 MaxDP=2.69D-06 DE=-5.50D-11 OVMax= 2.03D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 9.80D-01 2.93D-01 7.91D-01 7.86D-01 CP: 9.30D-01 8.86D-01 6.62D-01 6.82D-01 7.96D-01 CP: 8.32D-01 E= -1163.22777159579 Delta-E= -0.000000000346 Rises=F Damp=F DIIS: error= 4.28D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1163.22777159579 IErMin=12 ErrMin= 4.28D-09 ErrMax= 4.28D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-14 BMatP= 2.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-07-0.944D-04-0.260D-04-0.774D-04-0.500D-04 0.853D-03 Coeff-Com: 0.467D-02 0.927D-02 0.342D-01 0.168D+00 0.358D+00 0.426D+00 Coeff: -0.169D-07-0.944D-04-0.260D-04-0.774D-04-0.500D-04 0.853D-03 Coeff: 0.467D-02 0.927D-02 0.342D-01 0.168D+00 0.358D+00 0.426D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=1.69D-06 DE=-3.46D-10 OVMax= 5.09D-08 Cycle 13 Pass 1 IDiag 1: RMSU= 5.16D-09 CP: 1.00D+00 9.80D-01 2.93D-01 7.91D-01 7.86D-01 CP: 9.30D-01 8.85D-01 6.62D-01 6.91D-01 7.99D-01 CP: 7.61D-01 5.67D-01 E= -1163.22777159568 Delta-E= 0.000000000112 Rises=F Damp=F DIIS: error= 6.88D-10 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1163.22777159579 IErMin=13 ErrMin= 6.88D-10 ErrMax= 6.88D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-16 BMatP= 3.47D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-08-0.373D-04-0.907D-05-0.396D-04-0.444D-04 0.902D-04 Coeff-Com: 0.868D-03 0.211D-02 0.917D-02 0.531D-01 0.120D+00 0.181D+00 Coeff-Com: 0.634D+00 Coeff: -0.233D-08-0.373D-04-0.907D-05-0.396D-04-0.444D-04 0.902D-04 Coeff: 0.868D-03 0.211D-02 0.917D-02 0.531D-01 0.120D+00 0.181D+00 Coeff: 0.634D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.33D-09 MaxDP=1.57D-07 DE= 1.12D-10 OVMax= 8.82D-09 Error on total polarization charges = 0.05865 SCF Done: E(RPBE-PBE) = -1163.22777160 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0792 KE= 1.077902509627D+03 PE=-6.136732005003D+03 EE= 2.175256313539D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -7.42 (included in total energy above) Leave Link 502 at Thu Jan 23 20:59:59 2014, MaxMem= 1336934400 cpu: 1557.7 (Enter /prod/G09/g09d1/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10968 LenP2D= 32757. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 200 Leave Link 701 at Thu Jan 23 21:00:16 2014, MaxMem= 1336934400 cpu: 67.4 (Enter /prod/G09/g09d1/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jan 23 21:00:17 2014, MaxMem= 1336934400 cpu: 0.1 (Enter /prod/G09/g09d1/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Thu Jan 23 21:02:25 2014, MaxMem= 1336934400 cpu: 509.5 (Enter /prod/G09/g09d1/l716.exe) Dipole =-3.59060236D-01-2.11118314D-02 3.02267246D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000054701 -0.000029327 -0.000028847 2 6 -0.000021048 0.000063252 0.000055243 3 6 -0.000048829 0.000001210 0.000009257 4 6 0.000010670 -0.000021485 -0.000003163 5 6 -0.000026633 0.000023970 0.000017983 6 6 -0.000009120 -0.000023141 0.000010874 7 6 0.000002120 -0.000030267 0.000013132 8 6 -0.000007417 0.000012851 -0.000014477 9 6 -0.000020097 0.000018477 -0.000004137 10 1 0.000000571 0.000008217 0.000004414 11 1 -0.000010874 0.000009047 0.000013051 12 1 -0.000013982 0.000003579 0.000014201 13 1 -0.000005901 -0.000008102 0.000015737 14 1 0.000008060 -0.000022611 0.000015717 15 6 0.000030889 0.000002873 -0.000007275 16 6 0.000038883 -0.000001041 -0.000007519 17 6 -0.000021757 0.000018128 0.000001279 18 6 0.000006553 -0.000007750 -0.000042227 19 6 -0.000016438 0.000005953 0.000003184 20 1 -0.000007703 0.000004417 -0.000003176 21 1 -0.000002569 -0.000009449 -0.000009144 22 1 0.000006585 -0.000010135 -0.000004045 23 1 0.000008447 0.000002509 0.000001489 24 1 0.000013336 0.000005165 0.000012422 25 6 -0.000009649 -0.000005911 -0.000021774 26 6 0.000035953 0.000009912 0.000008155 27 6 -0.000002488 0.000034684 0.000015965 28 6 0.000011209 -0.000046345 -0.000030370 29 6 0.000024943 -0.000040058 -0.000019356 30 1 -0.000002280 -0.000004346 -0.000005589 31 1 -0.000005142 0.000008537 0.000006354 32 46 -0.000034594 0.000019195 0.000004849 33 1 0.000009645 0.000004961 -0.000013810 34 1 0.000009177 0.000000318 -0.000012795 35 1 -0.000005220 0.000002713 0.000004397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063252 RMS 0.000019538 Leave Link 716 at Thu Jan 23 21:02:27 2014, MaxMem= 1336934400 cpu: 0.9 (Enter /prod/G09/g09d1/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000050949 RMS 0.000011950 Search for a local minimum. Step number 12 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11950D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 DE= -6.41D-07 DEPred=-5.30D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 2.26D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00211 0.00466 0.01320 0.01398 Eigenvalues --- 0.01443 0.01870 0.01891 0.01942 0.01971 Eigenvalues --- 0.01973 0.01978 0.01981 0.01987 0.01988 Eigenvalues --- 0.01991 0.01992 0.01993 0.01996 0.01998 Eigenvalues --- 0.01999 0.02001 0.02007 0.02008 0.02009 Eigenvalues --- 0.02010 0.02024 0.02086 0.02463 0.02530 Eigenvalues --- 0.07405 0.07747 0.10743 0.15813 0.15867 Eigenvalues --- 0.15965 0.15984 0.15994 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16008 Eigenvalues --- 0.16026 0.16053 0.16125 0.18473 0.19004 Eigenvalues --- 0.21754 0.21962 0.21989 0.22008 0.22025 Eigenvalues --- 0.22043 0.22153 0.22220 0.22264 0.23093 Eigenvalues --- 0.23466 0.23499 0.23535 0.24344 0.26038 Eigenvalues --- 0.27810 0.34465 0.34481 0.34500 0.34602 Eigenvalues --- 0.34610 0.34617 0.34621 0.34623 0.34628 Eigenvalues --- 0.34634 0.34637 0.34668 0.34774 0.34959 Eigenvalues --- 0.35661 0.40373 0.40431 0.40466 0.40513 Eigenvalues --- 0.40604 0.40683 0.43577 0.43746 0.44078 Eigenvalues --- 0.44122 0.44152 0.44343 0.44358 0.44545 Eigenvalues --- 0.44700 0.44801 0.44854 0.45637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.12774034D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.24D-06 SmlDif= 1.00D-05 RMS Error= 0.5679120157D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.49440 -0.15178 -0.27668 -0.13395 0.06801 Iteration 1 RMS(Cart)= 0.00887812 RMS(Int)= 0.00002742 Iteration 2 RMS(Cart)= 0.00004693 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 ITry= 1 IFail=0 DXMaxC= 4.65D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50715 -0.00003 -0.00013 -0.00012 -0.00025 3.50690 R2 3.50770 -0.00001 -0.00006 -0.00006 -0.00012 3.50758 R3 3.50763 -0.00002 -0.00015 0.00006 -0.00010 3.50754 R4 4.10138 -0.00003 -0.00014 -0.00005 -0.00019 4.10119 R5 2.66565 0.00002 -0.00006 0.00002 -0.00004 2.66561 R6 2.66468 -0.00004 0.00005 -0.00009 -0.00004 2.66464 R7 2.66369 -0.00002 0.00003 -0.00006 -0.00002 2.66366 R8 2.66798 0.00000 -0.00002 -0.00001 -0.00003 2.66794 R9 2.66782 0.00001 0.00015 0.00004 0.00019 2.66801 R10 2.66362 0.00000 -0.00013 0.00006 -0.00007 2.66355 R11 2.64866 -0.00002 -0.00011 -0.00006 -0.00017 2.64848 R12 2.07163 0.00000 -0.00005 0.00001 -0.00004 2.07159 R13 2.65754 -0.00001 0.00012 -0.00004 0.00008 2.65762 R14 2.06906 0.00001 0.00000 0.00002 0.00002 2.06908 R15 2.65211 -0.00002 -0.00009 -0.00006 -0.00015 2.65195 R16 2.06879 0.00001 -0.00002 0.00003 0.00001 2.06880 R17 2.65580 0.00000 0.00012 -0.00002 0.00010 2.65590 R18 2.06926 0.00001 -0.00001 0.00003 0.00002 2.06928 R19 2.06792 0.00002 -0.00004 0.00004 0.00000 2.06792 R20 2.65553 -0.00001 -0.00003 -0.00001 -0.00004 2.65549 R21 2.06758 0.00001 -0.00004 0.00006 0.00001 2.06759 R22 2.65220 -0.00002 0.00002 -0.00003 -0.00001 2.65219 R23 2.06926 0.00001 -0.00001 0.00003 0.00002 2.06928 R24 2.65743 0.00000 -0.00001 -0.00002 -0.00004 2.65739 R25 2.06879 0.00001 -0.00001 0.00003 0.00002 2.06880 R26 2.64921 -0.00001 0.00004 -0.00003 0.00001 2.64922 R27 2.06903 0.00001 -0.00001 0.00003 0.00002 2.06905 R28 2.07169 0.00001 0.00000 0.00004 0.00004 2.07172 R29 2.65032 -0.00003 0.00004 -0.00006 -0.00002 2.65030 R30 2.07194 0.00001 -0.00002 0.00004 0.00002 2.07196 R31 2.65638 0.00001 -0.00001 0.00001 0.00000 2.65638 R32 2.06899 0.00001 -0.00001 0.00003 0.00002 2.06901 R33 2.65346 -0.00003 0.00003 -0.00007 -0.00004 2.65342 R34 2.06886 0.00001 -0.00001 0.00003 0.00002 2.06887 R35 2.65440 0.00000 -0.00002 0.00000 -0.00002 2.65437 R36 2.06927 0.00001 -0.00001 0.00004 0.00002 2.06930 R37 2.06825 0.00001 0.00003 0.00005 0.00008 2.06833 A1 1.79123 -0.00002 0.00017 -0.00004 0.00013 1.79136 A2 1.78534 0.00002 -0.00016 -0.00018 -0.00035 1.78499 A3 2.02616 -0.00003 0.00076 -0.00019 0.00056 2.02672 A4 1.79259 -0.00004 0.00031 0.00002 0.00033 1.79292 A5 2.01899 0.00005 -0.00012 0.00033 0.00021 2.01920 A6 2.01474 0.00000 -0.00090 0.00004 -0.00086 2.01388 A7 2.06075 -0.00005 0.00021 -0.00014 0.00006 2.06081 A8 2.14241 0.00005 -0.00027 0.00014 -0.00013 2.14228 A9 2.07978 0.00000 0.00006 0.00000 0.00006 2.07984 A10 2.14782 -0.00001 -0.00005 0.00006 0.00001 2.14782 A11 2.05707 0.00001 0.00007 -0.00006 0.00001 2.05708 A12 2.07829 0.00000 -0.00002 0.00000 -0.00001 2.07827 A13 2.05413 0.00002 -0.00033 -0.00004 -0.00037 2.05376 A14 2.15049 -0.00001 0.00042 0.00012 0.00053 2.15102 A15 2.07854 -0.00001 -0.00008 -0.00008 -0.00015 2.07839 A16 2.10353 0.00000 0.00005 0.00003 0.00009 2.10362 A17 2.08137 0.00000 0.00031 0.00002 0.00033 2.08170 A18 2.09827 0.00000 -0.00036 -0.00006 -0.00042 2.09785 A19 2.09630 0.00000 0.00002 0.00002 0.00004 2.09634 A20 2.08974 0.00000 -0.00003 0.00001 -0.00001 2.08972 A21 2.09707 -0.00001 0.00000 -0.00003 -0.00003 2.09704 A22 2.08894 0.00000 -0.00009 0.00000 -0.00010 2.08884 A23 2.09705 0.00000 0.00002 -0.00002 0.00001 2.09706 A24 2.09718 0.00000 0.00007 0.00002 0.00010 2.09727 A25 2.09971 0.00000 0.00007 0.00002 0.00009 2.09981 A26 2.09705 0.00000 0.00002 -0.00001 0.00002 2.09706 A27 2.08642 0.00000 -0.00010 -0.00001 -0.00011 2.08631 A28 2.09919 0.00000 0.00001 0.00002 0.00003 2.09922 A29 2.09699 0.00000 0.00011 0.00007 0.00017 2.09716 A30 2.08701 0.00000 -0.00012 -0.00008 -0.00020 2.08681 A31 2.09952 0.00000 -0.00001 -0.00001 -0.00002 2.09950 A32 2.09684 0.00000 0.00003 0.00002 0.00005 2.09689 A33 2.08682 0.00000 -0.00002 0.00000 -0.00003 2.08679 A34 2.09967 0.00000 0.00002 0.00002 0.00004 2.09971 A35 2.08630 -0.00001 0.00001 -0.00004 -0.00003 2.08627 A36 2.09722 0.00000 -0.00004 0.00002 -0.00002 2.09720 A37 2.08893 -0.00001 0.00000 -0.00001 -0.00002 2.08892 A38 2.09706 0.00000 -0.00001 0.00001 0.00000 2.09706 A39 2.09717 0.00000 0.00002 0.00000 0.00002 2.09718 A40 2.09630 0.00000 -0.00002 0.00000 -0.00003 2.09627 A41 2.09702 0.00000 0.00002 0.00000 0.00003 2.09704 A42 2.08981 0.00000 0.00000 0.00000 0.00000 2.08981 A43 2.10350 0.00000 0.00003 0.00001 0.00004 2.10354 A44 2.08092 0.00002 -0.00006 0.00006 0.00000 2.08092 A45 2.09874 -0.00002 0.00003 -0.00007 -0.00004 2.09870 A46 2.10275 0.00000 -0.00003 -0.00001 -0.00004 2.10272 A47 2.07786 0.00000 0.00001 0.00000 0.00001 2.07787 A48 2.10255 -0.00001 0.00002 0.00001 0.00003 2.10257 A49 2.09596 0.00000 -0.00001 0.00000 -0.00001 2.09595 A50 2.08993 0.00000 0.00001 -0.00001 0.00000 2.08993 A51 2.09725 0.00000 0.00000 0.00001 0.00001 2.09726 A52 2.08996 -0.00001 0.00003 -0.00001 0.00002 2.08998 A53 2.09678 0.00000 -0.00001 0.00001 0.00000 2.09678 A54 2.09642 0.00000 -0.00002 0.00000 -0.00002 2.09640 A55 2.09876 0.00001 -0.00002 0.00001 -0.00001 2.09875 A56 2.09717 0.00000 0.00000 0.00003 0.00003 2.09720 A57 2.08726 -0.00001 0.00002 -0.00005 -0.00002 2.08724 A58 2.09906 0.00000 -0.00003 0.00000 -0.00003 2.09904 A59 2.09555 0.00001 -0.00005 0.00003 -0.00001 2.09554 A60 2.08857 0.00000 0.00007 -0.00003 0.00004 2.08861 D1 -1.57798 -0.00003 -0.00371 0.00001 -0.00370 -1.58168 D2 1.53970 -0.00003 -0.00407 0.00009 -0.00398 1.53572 D3 2.85108 0.00001 -0.00404 0.00006 -0.00398 2.84710 D4 -0.31442 0.00000 -0.00440 0.00014 -0.00427 -0.31869 D5 0.64158 0.00000 -0.00324 0.00028 -0.00296 0.63861 D6 -2.52393 0.00000 -0.00360 0.00035 -0.00325 -2.52717 D7 -0.16400 -0.00001 -0.00246 -0.00074 -0.00320 -0.16720 D8 2.98208 -0.00001 -0.00223 -0.00085 -0.00308 2.97900 D9 1.68454 -0.00001 -0.00249 -0.00095 -0.00343 1.68111 D10 -1.45256 0.00000 -0.00226 -0.00105 -0.00331 -1.45587 D11 -2.38812 0.00000 -0.00348 -0.00068 -0.00416 -2.39228 D12 0.75796 0.00001 -0.00326 -0.00078 -0.00404 0.75393 D13 -1.43437 0.00001 0.01070 0.00127 0.01197 -1.42240 D14 1.69806 0.00000 0.01202 0.00157 0.01359 1.71165 D15 2.99574 0.00003 0.01047 0.00137 0.01184 3.00758 D16 -0.15501 0.00003 0.01179 0.00167 0.01346 -0.14155 D17 0.78249 -0.00001 0.01097 0.00091 0.01188 0.79437 D18 -2.36826 -0.00001 0.01228 0.00121 0.01350 -2.35476 D19 3.10579 0.00000 -0.00008 -0.00003 -0.00011 3.10568 D20 -0.04362 0.00000 -0.00023 0.00005 -0.00018 -0.04380 D21 -0.01278 0.00000 0.00027 -0.00010 0.00017 -0.01261 D22 3.12100 0.00000 0.00012 -0.00002 0.00010 3.12110 D23 -3.11503 0.00000 0.00027 -0.00012 0.00016 -3.11488 D24 0.02531 0.00000 0.00026 0.00009 0.00036 0.02567 D25 0.00240 0.00000 -0.00009 -0.00004 -0.00013 0.00227 D26 -3.14044 0.00000 -0.00010 0.00017 0.00007 -3.14037 D27 -3.13477 0.00001 0.00013 0.00003 0.00016 -3.13461 D28 0.00885 0.00000 0.00005 -0.00008 -0.00003 0.00882 D29 0.00228 0.00000 -0.00010 0.00014 0.00004 0.00232 D30 -3.13728 -0.00001 -0.00018 0.00003 -0.00015 -3.13743 D31 3.12125 0.00000 -0.00017 0.00009 -0.00008 3.12118 D32 -0.02742 0.00000 -0.00017 0.00005 -0.00011 -0.02753 D33 -0.01603 0.00000 0.00005 -0.00001 0.00004 -0.01600 D34 3.11848 0.00000 0.00005 -0.00005 0.00000 3.11848 D35 3.11652 0.00000 0.00126 0.00046 0.00172 3.11824 D36 -0.03120 0.00000 0.00171 0.00020 0.00191 -0.02930 D37 -0.01630 0.00000 0.00000 0.00017 0.00017 -0.01613 D38 3.11916 0.00000 0.00044 -0.00009 0.00035 3.11951 D39 -3.12971 0.00000 -0.00151 -0.00047 -0.00198 -3.13169 D40 0.01189 0.00001 -0.00155 -0.00001 -0.00156 0.01033 D41 0.00260 0.00000 -0.00017 -0.00017 -0.00034 0.00226 D42 -3.13899 0.00000 -0.00022 0.00030 0.00008 -3.13891 D43 0.01875 0.00000 0.00028 -0.00001 0.00027 0.01902 D44 -3.13639 0.00000 0.00030 -0.00014 0.00015 -3.13624 D45 -3.11665 0.00000 -0.00018 0.00025 0.00008 -3.11657 D46 0.01139 0.00000 -0.00016 0.00012 -0.00004 0.01136 D47 -0.00732 0.00000 -0.00037 -0.00015 -0.00052 -0.00784 D48 3.12746 0.00000 -0.00019 0.00003 -0.00016 3.12730 D49 -3.13531 0.00000 -0.00039 -0.00002 -0.00041 -3.13572 D50 -0.00053 0.00000 -0.00021 0.00017 -0.00004 -0.00057 D51 -0.00634 0.00000 0.00019 0.00016 0.00035 -0.00599 D52 3.13736 0.00000 0.00008 -0.00005 0.00003 3.13739 D53 -3.14112 0.00000 0.00001 -0.00003 -0.00002 -3.14114 D54 0.00258 0.00000 -0.00010 -0.00024 -0.00033 0.00225 D55 0.00867 0.00000 0.00008 0.00000 0.00009 0.00876 D56 -3.13292 -0.00001 0.00013 -0.00046 -0.00033 -3.13326 D57 -3.13501 0.00000 0.00019 0.00021 0.00040 -3.13461 D58 0.00658 0.00000 0.00024 -0.00026 -0.00002 0.00656 D59 0.00935 0.00000 0.00005 -0.00006 -0.00002 0.00934 D60 -3.13395 0.00000 0.00010 -0.00008 0.00002 -3.13393 D61 -3.13426 0.00001 0.00013 0.00004 0.00018 -3.13408 D62 0.00563 0.00000 0.00019 0.00002 0.00021 0.00584 D63 -0.00732 0.00000 0.00006 -0.00014 -0.00009 -0.00740 D64 3.14120 0.00000 0.00003 0.00001 0.00005 3.14124 D65 3.13600 0.00000 0.00000 -0.00012 -0.00012 3.13587 D66 0.00132 0.00000 -0.00003 0.00003 0.00001 0.00133 D67 -0.00640 0.00001 -0.00011 0.00027 0.00016 -0.00624 D68 -3.13559 0.00000 -0.00013 0.00008 -0.00005 -3.13564 D69 3.12827 0.00001 -0.00008 0.00011 0.00003 3.12830 D70 -0.00092 0.00000 -0.00010 -0.00008 -0.00018 -0.00110 D71 0.01818 -0.00001 0.00006 -0.00020 -0.00014 0.01804 D72 -3.11626 -0.00001 0.00005 -0.00015 -0.00010 -3.11636 D73 -3.13576 0.00000 0.00008 0.00000 0.00007 -3.13568 D74 0.01299 0.00000 0.00007 0.00004 0.00011 0.01310 D75 0.01363 0.00000 -0.00025 0.00025 0.00000 0.01363 D76 -3.13811 0.00000 -0.00015 0.00002 -0.00013 -3.13824 D77 -3.12003 0.00000 -0.00011 0.00018 0.00007 -3.11996 D78 0.01141 0.00000 0.00000 -0.00006 -0.00006 0.01135 D79 -0.00398 0.00000 0.00006 -0.00026 -0.00020 -0.00419 D80 3.13026 0.00000 0.00011 -0.00012 -0.00001 3.13025 D81 -3.13539 0.00000 -0.00004 -0.00003 -0.00007 -3.13546 D82 -0.00114 0.00000 0.00001 0.00011 0.00012 -0.00102 D83 -0.00636 0.00000 0.00012 0.00012 0.00024 -0.00612 D84 3.13683 0.00000 0.00005 0.00005 0.00010 3.13693 D85 -3.14061 0.00000 0.00007 -0.00002 0.00004 -3.14056 D86 0.00258 0.00000 0.00000 -0.00009 -0.00009 0.00249 D87 0.00714 0.00000 -0.00011 0.00003 -0.00007 0.00707 D88 -3.13321 0.00000 -0.00010 -0.00018 -0.00027 -3.13348 D89 -3.13604 0.00000 -0.00003 0.00010 0.00006 -3.13598 D90 0.00679 0.00000 -0.00003 -0.00011 -0.00014 0.00666 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.046472 0.001800 NO RMS Displacement 0.008881 0.001200 NO Predicted change in Energy=-2.534745D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 23 21:02:33 2014, MaxMem= 1336934400 cpu: 18.9 (Enter /prod/G09/g09d1/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.272168 0.004653 -0.328387 2 6 0 -0.424417 -0.346059 -0.993589 3 6 0 1.460216 -1.277240 1.000752 4 6 0 1.000954 1.563334 0.642228 5 6 0 0.982185 2.783260 -0.068229 6 6 0 0.754175 3.993404 0.600963 7 6 0 0.564219 4.004193 1.994383 8 6 0 0.594727 2.796950 2.709251 9 6 0 0.806644 1.580401 2.038157 10 1 0 1.153757 2.775709 -1.150932 11 1 0 0.737367 4.931356 0.036346 12 1 0 0.399398 4.950501 2.519591 13 1 0 0.451670 2.796802 3.794883 14 1 0 0.820302 0.645427 2.606597 15 6 0 0.396063 -2.089700 1.441570 16 6 0 0.601871 -3.037086 2.458804 17 6 0 1.865946 -3.175154 3.052776 18 6 0 2.931290 -2.366123 2.619185 19 6 0 2.732354 -1.431678 1.593234 20 1 0 -0.596090 -1.987404 0.991825 21 1 0 -0.231825 -3.666764 2.786709 22 1 0 2.023423 -3.913812 3.845298 23 1 0 3.921962 -2.471314 3.073389 24 1 0 3.566956 -0.816394 1.237202 25 6 0 -0.541642 -1.250001 -2.070104 26 6 0 -1.803004 -1.584515 -2.583924 27 6 0 -2.962245 -1.006405 -2.038100 28 6 0 -2.852478 -0.097164 -0.973763 29 6 0 -1.590973 0.229707 -0.449588 30 1 0 -3.946523 -1.258862 -2.445593 31 1 0 -1.517018 0.933784 0.385134 32 46 0 2.873871 0.085882 -1.790563 33 1 0 0.367894 -1.681658 -2.504363 34 1 0 -1.880256 -2.289912 -3.417706 35 1 0 -3.750744 0.360535 -0.546317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.855773 0.000000 3 C 1.856131 2.897643 0.000000 4 C 1.856108 2.890218 2.899710 0.000000 5 C 2.805786 3.553513 4.225979 1.411851 0.000000 6 C 4.128213 4.771017 5.332730 2.442917 1.401518 7 C 4.678972 5.369364 5.448270 2.824333 2.433051 8 C 4.181279 4.962679 4.501895 2.441191 2.804408 9 C 2.881011 3.797136 3.109578 1.409491 2.431984 10 H 2.892984 3.501546 4.598920 2.169937 1.096239 11 H 4.969049 5.501055 6.324496 3.432221 2.164529 12 H 5.773571 6.408951 6.497458 3.919089 3.425403 13 H 5.046847 5.794356 5.042038 3.429634 3.899392 14 H 3.037911 3.936205 2.585512 2.175760 3.428007 15 C 2.878649 3.105394 1.409550 3.788073 5.135054 16 C 4.179701 4.495988 2.441255 4.962164 6.356647 17 C 4.679317 5.442667 2.824447 5.386299 6.784129 18 C 4.130550 5.328561 2.443164 4.803664 6.126774 19 C 2.808525 4.223201 1.411815 3.587792 4.856877 20 H 3.033420 2.581735 2.175501 3.909029 5.135553 21 H 5.044315 5.035357 3.429645 5.785539 7.157325 22 H 5.773941 6.491195 3.919203 6.426836 7.826279 23 H 4.972313 6.320446 3.432468 5.542672 6.791363 24 H 2.896763 4.596597 2.169479 3.549854 4.619817 25 C 2.810275 1.410581 3.665834 4.201333 4.753604 26 C 4.131536 2.442016 4.857255 5.308408 5.758773 27 C 4.677137 2.822700 5.372721 5.430899 5.813819 28 C 4.176073 2.440865 4.887803 4.496401 4.880725 29 C 2.874529 1.410069 3.699207 3.112669 3.645163 30 H 5.771808 3.917494 6.411744 6.478963 6.803145 31 H 3.025220 2.175466 3.759193 2.608182 3.141993 32 Pd 2.170256 3.420591 3.412912 3.407221 3.717629 33 H 2.897625 2.166569 3.693583 4.564184 5.123241 34 H 4.974606 3.431382 5.630900 6.295391 6.719349 35 H 5.040218 3.429836 5.677132 5.043610 5.338425 6 7 8 9 10 6 C 0.000000 7 C 1.406350 0.000000 8 C 2.429363 1.403354 0.000000 9 C 2.809068 2.436279 1.405442 0.000000 10 H 2.170617 3.427789 3.900510 3.423381 0.000000 11 H 1.094910 2.173366 3.423515 3.903966 2.495961 12 H 2.173255 1.094764 2.170692 3.428586 4.332611 13 H 3.424105 2.170774 1.095017 2.166039 4.995444 14 H 3.903318 3.423696 2.165750 1.094297 4.332242 15 C 6.151343 6.121227 5.052310 3.740874 5.564834 16 C 7.273414 7.056679 5.839413 4.641127 6.864646 17 C 7.657392 7.372769 6.115557 4.976633 7.320598 18 C 7.018307 6.824539 5.667889 4.519598 6.619052 19 C 5.859121 5.866040 4.867878 3.602629 5.265408 20 H 6.143782 6.184714 5.220885 3.973878 5.508232 21 H 8.026696 7.752744 6.516808 5.401063 7.676608 22 H 8.640646 8.261354 6.954574 5.910388 8.394542 23 H 7.611855 7.373661 6.241610 5.214720 7.282795 24 H 5.608092 5.729556 4.904827 3.742389 4.942664 25 C 6.025532 6.734207 6.364855 5.167868 4.463810 26 C 6.913454 7.602520 7.277640 6.179854 5.459621 27 C 6.765687 7.335051 7.046623 6.124701 5.659764 28 C 5.676306 6.107769 5.815815 5.027431 4.933022 29 C 4.557279 4.986442 4.620204 3.709693 3.808878 30 H 7.678826 8.231642 7.977780 7.124467 6.630744 31 H 3.816566 4.043346 3.651353 2.924040 3.589600 32 Pd 5.047894 5.917218 5.726493 4.600664 3.256239 33 H 6.480632 7.253011 6.876856 5.609636 4.724138 34 H 7.910119 8.653435 8.339143 7.208689 6.324873 35 H 5.899855 6.192763 5.951299 5.379346 5.500250 11 12 13 14 15 11 H 0.000000 12 H 2.506212 0.000000 13 H 4.331806 2.503502 0.000000 14 H 4.998225 4.326476 2.485222 0.000000 15 C 7.168429 7.122259 5.423936 3.003030 0.000000 16 C 8.329629 7.990383 5.986811 3.691944 1.405227 17 C 8.722846 8.274136 6.181841 3.986137 2.436135 18 C 8.045965 7.742957 5.846929 3.677752 2.809015 19 C 6.847778 6.858063 5.284772 2.999535 2.431923 20 H 7.110576 7.173535 5.643010 3.397861 1.094122 21 H 9.079179 8.644480 6.577329 4.442341 2.165819 22 H 9.715917 9.108842 6.892408 4.875299 3.428351 23 H 8.611898 8.233983 6.349529 4.421794 3.903899 24 H 6.518072 6.703359 5.413125 3.399451 3.423103 25 C 6.654485 7.771556 7.194537 5.226765 3.730448 26 C 7.468324 8.579212 8.060315 6.228634 4.614727 27 C 7.297086 8.219363 7.755185 6.213648 4.955791 28 C 6.260456 6.946736 6.483241 5.182637 4.511879 29 C 5.269042 5.921444 5.364504 3.915015 3.592275 30 H 8.149702 9.060699 8.645002 7.202330 5.887137 31 H 4.602661 4.935846 4.355796 3.237455 3.730602 32 Pd 5.601862 6.954492 6.664334 4.885208 4.617291 33 H 7.093917 8.320255 7.729432 5.633996 3.967074 34 H 8.421944 9.637007 9.128745 7.225058 5.369756 35 H 6.432343 6.905886 6.514729 5.560260 5.210696 16 17 18 19 20 16 C 0.000000 17 C 1.403479 0.000000 18 C 2.429425 1.406233 0.000000 19 C 2.804551 2.433236 1.401906 0.000000 20 H 2.165403 3.423433 3.903094 3.427691 0.000000 21 H 1.095018 2.170971 3.424183 3.899532 2.484863 22 H 2.170674 1.094762 2.173227 3.425692 4.326107 23 H 3.423568 2.173251 1.094896 2.164918 4.997987 24 H 3.900706 3.428336 2.171544 1.096308 4.331561 25 C 5.001230 5.978846 5.941079 4.916513 3.149943 26 C 5.772564 6.911130 7.077909 6.167777 3.795384 27 C 6.086767 7.343836 7.633668 6.767267 3.967555 28 C 5.688425 6.924635 7.177007 6.289734 3.539468 29 C 4.892775 5.984140 6.050336 5.062063 2.825429 30 H 6.921205 8.227335 8.612916 7.807009 4.855102 31 H 4.955563 5.953498 5.972254 5.011195 3.122423 32 Pd 5.742128 5.925218 5.045940 3.711212 4.907222 33 H 5.150239 5.946133 5.769769 4.737453 3.639516 34 H 6.422819 7.528933 7.720158 6.864565 4.602669 35 H 6.286480 7.549952 7.880650 7.058347 4.222622 21 22 23 24 25 21 H 0.000000 22 H 2.503555 0.000000 23 H 4.331886 2.506212 0.000000 24 H 4.995629 4.333434 2.497273 0.000000 25 C 5.433724 6.976205 6.918880 5.292151 0.000000 26 C 5.970599 7.835947 8.097336 6.635321 1.402478 27 C 6.149104 8.241618 8.698597 7.307131 2.433040 28 C 5.809562 7.846309 8.240696 6.827502 2.805524 29 C 5.244367 6.977009 7.078089 5.526646 2.432427 30 H 6.853755 9.069968 9.687222 8.379208 3.425535 31 H 5.346431 6.928683 6.957293 5.443890 3.427604 32 Pd 6.684244 6.963027 5.594263 3.234476 3.678105 33 H 5.682935 6.931197 6.660802 4.998199 1.096432 34 H 6.565654 8.403987 8.708213 7.315158 2.165487 35 H 6.301665 8.420055 8.943828 7.623308 3.900524 26 27 28 29 30 26 C 0.000000 27 C 1.405694 0.000000 28 C 2.430274 1.404131 0.000000 29 C 2.809225 2.435514 1.404635 0.000000 30 H 2.172524 1.094801 2.170890 3.427607 0.000000 31 H 3.903706 3.424190 2.166311 1.094511 4.327032 32 Pd 5.029195 5.942610 5.787205 4.664089 6.982490 33 H 2.174526 3.429751 3.901814 3.422364 4.335482 34 H 1.094873 2.172880 3.424358 3.904086 2.505500 35 H 3.424727 2.171560 1.095025 2.165891 2.503603 31 32 33 34 35 31 H 0.000000 32 Pd 4.973179 0.000000 33 H 4.329275 3.148592 0.000000 34 H 4.998575 5.558211 2.501668 0.000000 35 H 2.487116 6.746044 4.996766 4.332260 0.000000 Symmetry turned off by external request. Stoichiometry C18H15PPd Framework group C1[X(C18H15PPd)] Deg. of freedom 99 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2193114 0.2184919 0.2090809 Leave Link 202 at Thu Jan 23 21:02:33 2014, MaxMem= 1336934400 cpu: 0.0 (Enter /prod/G09/g09d1/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 457 basis functions, 802 primitive gaussians, 479 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1720.3945065017 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0246771566 Hartrees. Nuclear repulsion after empirical dispersion term = 1720.3698293451 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 35 GePol: Total number of spheres = 35 GePol: Number of exposed spheres = 35 (100.00%) GePol: Number of points = 2789 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-09 GePol: Maximum weight of points = 0.21314 GePol: Number of points with low weight = 150 GePol: Fraction of low-weight points (<1% of avg) = 5.38% GePol: Cavity surface area = 314.890 Ang**2 GePol: Cavity volume = 294.695 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0118321377 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1720.3579972075 Hartrees. Leave Link 301 at Thu Jan 23 21:02:34 2014, MaxMem= 1336934400 cpu: 0.7 (Enter /prod/G09/g09d1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10965 LenP2D= 32751. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 1.22D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 473 474 474 474 474 MxSgAt= 35 MxSgA2= 35. Leave Link 302 at Thu Jan 23 21:02:37 2014, MaxMem= 1336934400 cpu: 10.7 (Enter /prod/G09/g09d1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 23 21:02:37 2014, MaxMem= 1336934400 cpu: 0.5 (Enter /prod/G09/g09d1/l401.exe) Initial guess from the checkpoint file: "/cescascratch/mbesora/PBEDTolPdPPh3.chk" B after Tr= 0.001538 0.000146 0.000943 Rot= 1.000000 -0.000018 0.000391 0.000031 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.60D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1163.71852710813 Leave Link 401 at Thu Jan 23 21:02:58 2014, MaxMem= 1336934400 cpu: 80.3 (Enter /prod/G09/g09d1/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 712691 IEndB= 712691 NGot= 1336934400 MDV= 1336468270 LenX= 1336468270 LenY= 1336238350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 23335563. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2775 405. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-13 for 1481 1419. E= -1163.22625622388 DIIS: error= 2.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1163.22625622388 IErMin= 1 ErrMin= 2.46D-03 ErrMax= 2.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-03 BMatP= 2.37D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.318 Goal= None Shift= 0.000 GapD= 0.318 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.30D-03 MaxDP=1.60D-01 OVMax= 1.27D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.27D-03 CP: 1.00D+00 E= -1163.22774734406 Delta-E= -0.001491120183 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1163.22774734406 IErMin= 2 ErrMin= 1.70D-04 ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 2.37D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: 0.120D-01 0.988D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.119D-01 0.988D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=9.12D-04 MaxDP=6.44D-02 DE=-1.49D-03 OVMax= 3.93D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.01D-04 CP: 1.00D+00 9.89D-01 E= -1163.22761542767 Delta-E= 0.000131916390 Rises=F Damp=F DIIS: error= 4.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1163.22774734406 IErMin= 2 ErrMin= 1.70D-04 ErrMax= 4.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 2.17D-05 IDIUse=3 WtCom= 3.32D-01 WtEn= 6.68D-01 Coeff-Com: 0.597D-03 0.725D+00 0.274D+00 Coeff-En: 0.000D+00 0.805D+00 0.195D+00 Coeff: 0.198D-03 0.779D+00 0.221D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.55D-04 MaxDP=5.06D-02 DE= 1.32D-04 OVMax= 2.41D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.87D-04 CP: 1.00D+00 9.84D-01 4.71D-01 E= -1163.22776509489 Delta-E= -0.000149667222 Rises=F Damp=F DIIS: error= 8.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1163.22776509489 IErMin= 4 ErrMin= 8.81D-05 ErrMax= 8.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-06 BMatP= 2.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-04 0.485D+00 0.124D+00 0.390D+00 Coeff: 0.164D-04 0.485D+00 0.124D+00 0.390D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.16D-04 MaxDP=1.33D-02 DE=-1.50D-04 OVMax= 6.34D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.81D-05 CP: 1.00D+00 9.88D-01 3.07D-01 6.70D-01 E= -1163.22777123524 Delta-E= -0.000006140352 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1163.22777123524 IErMin= 5 ErrMin= 2.75D-05 ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-07 BMatP= 5.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-04 0.242D+00 0.451D-01 0.306D+00 0.407D+00 Coeff: -0.269D-04 0.242D+00 0.451D-01 0.306D+00 0.407D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.95D-05 MaxDP=3.74D-03 DE=-6.14D-06 OVMax= 2.19D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.95D-05 CP: 1.00D+00 9.91D-01 2.95D-01 6.29D-01 7.60D-01 E= -1163.22777179604 Delta-E= -0.000000560799 Rises=F Damp=F DIIS: error= 5.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1163.22777179604 IErMin= 6 ErrMin= 5.18D-06 ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 5.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.918D-05 0.118D+00 0.191D-01 0.166D+00 0.257D+00 0.440D+00 Coeff: -0.918D-05 0.118D+00 0.191D-01 0.166D+00 0.257D+00 0.440D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=7.86D-04 DE=-5.61D-07 OVMax= 5.26D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.70D-06 CP: 1.00D+00 9.90D-01 2.98D-01 6.47D-01 7.66D-01 CP: 9.22D-01 E= -1163.22777182724 Delta-E= -0.000000031196 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1163.22777182724 IErMin= 7 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-05 0.394D-01 0.574D-02 0.598D-01 0.976D-01 0.246D+00 Coeff-Com: 0.552D+00 Coeff: -0.281D-05 0.394D-01 0.574D-02 0.598D-01 0.976D-01 0.246D+00 Coeff: 0.552D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=2.68D-04 DE=-3.12D-08 OVMax= 1.92D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.16D-06 CP: 1.00D+00 9.90D-01 2.99D-01 6.47D-01 7.65D-01 CP: 9.25D-01 9.07D-01 E= -1163.22777182864 Delta-E= -0.000000001398 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1163.22777182864 IErMin= 8 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-10 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-05 0.106D-01 0.126D-02 0.179D-01 0.309D-01 0.110D+00 Coeff-Com: 0.392D+00 0.437D+00 Coeff: -0.163D-05 0.106D-01 0.126D-02 0.179D-01 0.309D-01 0.110D+00 Coeff: 0.392D+00 0.437D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=1.65D-04 DE=-1.40D-09 OVMax= 9.31D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.97D-07 CP: 1.00D+00 9.91D-01 2.98D-01 6.49D-01 7.66D-01 CP: 9.25D-01 8.87D-01 7.16D-01 E= -1163.22777182933 Delta-E= -0.000000000695 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1163.22777182933 IErMin= 9 ErrMin= 2.97D-07 ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-11 BMatP= 5.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-05 0.300D-02 0.241D-03 0.581D-02 0.107D-01 0.475D-01 Coeff-Com: 0.205D+00 0.294D+00 0.434D+00 Coeff: -0.109D-05 0.300D-02 0.241D-03 0.581D-02 0.107D-01 0.475D-01 Coeff: 0.205D+00 0.294D+00 0.434D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=7.76D-07 MaxDP=6.30D-05 DE=-6.95D-10 OVMax= 2.62D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 1.00D+00 9.91D-01 2.98D-01 6.48D-01 7.69D-01 CP: 9.29D-01 8.80D-01 6.94D-01 7.22D-01 E= -1163.22777182917 Delta-E= 0.000000000157 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1163.22777182933 IErMin=10 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-12 BMatP= 5.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-06 0.880D-03 0.266D-04 0.199D-02 0.388D-02 0.200D-01 Coeff-Com: 0.944D-01 0.149D+00 0.288D+00 0.441D+00 Coeff: -0.564D-06 0.880D-03 0.266D-04 0.199D-02 0.388D-02 0.200D-01 Coeff: 0.944D-01 0.149D+00 0.288D+00 0.441D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=2.36D-05 DE= 1.57D-10 OVMax= 9.19D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 9.91D-01 2.98D-01 6.48D-01 7.68D-01 CP: 9.31D-01 8.89D-01 6.80D-01 6.81D-01 8.18D-01 E= -1163.22777182940 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 3.38D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1163.22777182940 IErMin=11 ErrMin= 3.38D-08 ErrMax= 3.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-13 BMatP= 5.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-06 0.792D-04-0.224D-04 0.345D-03 0.805D-03 0.531D-02 Coeff-Com: 0.287D-01 0.506D-01 0.120D+00 0.291D+00 0.504D+00 Coeff: -0.159D-06 0.792D-04-0.224D-04 0.345D-03 0.805D-03 0.531D-02 Coeff: 0.287D-01 0.506D-01 0.120D+00 0.291D+00 0.504D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.38D-08 MaxDP=4.83D-06 DE=-2.27D-10 OVMax= 3.47D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 3.17D-08 CP: 1.00D+00 9.91D-01 2.98D-01 6.48D-01 7.69D-01 CP: 9.30D-01 8.90D-01 6.85D-01 6.83D-01 8.31D-01 CP: 8.23D-01 E= -1163.22777182949 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 1.14D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1163.22777182949 IErMin=12 ErrMin= 1.14D-08 ErrMax= 1.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-13 BMatP= 7.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-07-0.800D-04-0.202D-04-0.611D-04-0.181D-04 0.694D-03 Coeff-Com: 0.566D-02 0.125D-01 0.395D-01 0.137D+00 0.356D+00 0.448D+00 Coeff: -0.182D-07-0.800D-04-0.202D-04-0.611D-04-0.181D-04 0.694D-03 Coeff: 0.566D-02 0.125D-01 0.395D-01 0.137D+00 0.356D+00 0.448D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=1.39D-06 DE=-8.59D-11 OVMax= 1.17D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 7.38D-09 CP: 1.00D+00 9.91D-01 2.98D-01 6.48D-01 7.69D-01 CP: 9.31D-01 8.90D-01 6.89D-01 6.94D-01 8.12D-01 CP: 7.69D-01 5.45D-01 E= -1163.22777182936 Delta-E= 0.000000000126 Rises=F Damp=F DIIS: error= 1.45D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1163.22777182949 IErMin=13 ErrMin= 1.45D-09 ErrMax= 1.45D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-15 BMatP= 1.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-08-0.384D-04-0.749D-05-0.428D-04-0.471D-04 0.433D-04 Coeff-Com: 0.104D-02 0.296D-02 0.112D-01 0.451D-01 0.127D+00 0.187D+00 Coeff-Com: 0.626D+00 Coeff: -0.253D-08-0.384D-04-0.749D-05-0.428D-04-0.471D-04 0.433D-04 Coeff: 0.104D-02 0.296D-02 0.112D-01 0.451D-01 0.127D+00 0.187D+00 Coeff: 0.626D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.86D-09 MaxDP=2.47D-07 DE= 1.26D-10 OVMax= 1.66D-08 Error on total polarization charges = 0.05866 SCF Done: E(RPBE-PBE) = -1163.22777183 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0792 KE= 1.077902956072D+03 PE=-6.136757342518D+03 EE= 2.175268617410D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -7.42 (included in total energy above) Leave Link 502 at Thu Jan 23 21:12:09 2014, MaxMem= 1336934400 cpu: 1955.2 (Enter /prod/G09/g09d1/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10965 LenP2D= 32751. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 198 Leave Link 701 at Thu Jan 23 21:12:24 2014, MaxMem= 1336934400 cpu: 48.9 (Enter /prod/G09/g09d1/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jan 23 21:12:25 2014, MaxMem= 1336934400 cpu: 0.1 (Enter /prod/G09/g09d1/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Thu Jan 23 21:14:34 2014, MaxMem= 1336934400 cpu: 513.4 (Enter /prod/G09/g09d1/l716.exe) Dipole =-3.59556408D-01-2.34519372D-02 3.00170090D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000046385 -0.000007057 0.000006736 2 6 -0.000005942 0.000022486 0.000011232 3 6 -0.000031539 0.000006728 0.000004113 4 6 -0.000001935 0.000000721 0.000016329 5 6 0.000001587 0.000004588 0.000011931 6 6 0.000000797 -0.000001409 0.000012398 7 6 -0.000013461 -0.000005830 0.000009434 8 6 -0.000007441 -0.000006037 0.000001073 9 6 -0.000003483 0.000006361 0.000004576 10 1 -0.000006457 0.000002427 0.000003587 11 1 -0.000010549 0.000004410 0.000012656 12 1 -0.000011128 -0.000003102 0.000012743 13 1 -0.000007738 -0.000007640 0.000009716 14 1 -0.000002627 -0.000013211 0.000002074 15 6 0.000012873 0.000001086 -0.000005272 16 6 0.000015404 -0.000005843 -0.000001305 17 6 -0.000004142 -0.000002008 -0.000007404 18 6 0.000006640 0.000001579 -0.000010889 19 6 0.000002997 0.000006872 -0.000004306 20 1 0.000003844 -0.000003939 -0.000004224 21 1 0.000003456 -0.000005856 -0.000010124 22 1 0.000005785 -0.000005408 -0.000007801 23 1 0.000003569 0.000000333 -0.000003279 24 1 0.000004021 0.000003216 0.000004184 25 6 -0.000007929 -0.000006631 -0.000014055 26 6 0.000014837 0.000007667 -0.000006388 27 6 0.000000999 0.000006554 0.000006026 28 6 -0.000005185 -0.000011306 -0.000013473 29 6 0.000008539 -0.000011206 -0.000010005 30 1 0.000003243 -0.000001135 -0.000006380 31 1 -0.000007444 -0.000000337 -0.000003462 32 46 -0.000020712 0.000012852 -0.000008973 33 1 0.000007201 0.000007826 -0.000003220 34 1 0.000005520 0.000004213 -0.000007782 35 1 0.000000015 -0.000001965 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046385 RMS 0.000009573 Leave Link 716 at Thu Jan 23 21:14:37 2014, MaxMem= 1336934400 cpu: 9.2 (Enter /prod/G09/g09d1/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000034186 RMS 0.000007204 Search for a local minimum. Step number 13 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .72043D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.34D-07 DEPred=-2.53D-07 R= 9.22D-01 Trust test= 9.22D-01 RLast= 3.39D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00209 0.00453 0.01317 0.01388 Eigenvalues --- 0.01439 0.01858 0.01864 0.01936 0.01967 Eigenvalues --- 0.01972 0.01977 0.01980 0.01988 0.01989 Eigenvalues --- 0.01990 0.01992 0.01993 0.01997 0.01999 Eigenvalues --- 0.02001 0.02001 0.02008 0.02008 0.02010 Eigenvalues --- 0.02012 0.02025 0.02079 0.02334 0.02550 Eigenvalues --- 0.07379 0.07573 0.10656 0.14751 0.15849 Eigenvalues --- 0.15956 0.15985 0.15994 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16009 Eigenvalues --- 0.16025 0.16059 0.16123 0.16867 0.19121 Eigenvalues --- 0.21509 0.21839 0.21986 0.21991 0.22008 Eigenvalues --- 0.22038 0.22098 0.22169 0.22283 0.22939 Eigenvalues --- 0.23414 0.23467 0.23506 0.23712 0.26081 Eigenvalues --- 0.27820 0.34465 0.34481 0.34498 0.34601 Eigenvalues --- 0.34610 0.34617 0.34621 0.34623 0.34627 Eigenvalues --- 0.34633 0.34637 0.34667 0.34780 0.34921 Eigenvalues --- 0.35696 0.40337 0.40395 0.40444 0.40513 Eigenvalues --- 0.40613 0.40690 0.43315 0.43715 0.44058 Eigenvalues --- 0.44110 0.44136 0.44347 0.44360 0.44504 Eigenvalues --- 0.44702 0.44793 0.44873 0.45498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.63323761D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.39D-06 SmlDif= 1.00D-05 RMS Error= 0.3665284612D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.81530 0.09391 -0.01115 0.08813 0.01381 Iteration 1 RMS(Cart)= 0.00474696 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00001357 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 ITry= 1 IFail=0 DXMaxC= 2.50D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50690 0.00002 0.00008 0.00003 0.00011 3.50701 R2 3.50758 0.00000 0.00005 -0.00002 0.00003 3.50761 R3 3.50754 0.00000 0.00005 -0.00003 0.00002 3.50756 R4 4.10119 -0.00001 0.00006 -0.00013 -0.00006 4.10113 R5 2.66561 0.00002 0.00005 0.00006 0.00011 2.66572 R6 2.66464 -0.00001 -0.00002 -0.00004 -0.00006 2.66459 R7 2.66366 -0.00001 0.00000 -0.00003 -0.00003 2.66363 R8 2.66794 0.00000 0.00001 0.00001 0.00002 2.66796 R9 2.66801 0.00000 -0.00008 -0.00001 -0.00009 2.66792 R10 2.66355 0.00000 0.00005 0.00000 0.00005 2.66360 R11 2.64848 0.00000 0.00007 0.00000 0.00008 2.64856 R12 2.07159 0.00000 0.00002 0.00001 0.00003 2.07162 R13 2.65762 0.00000 -0.00005 0.00001 -0.00004 2.65757 R14 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 R15 2.65195 0.00000 0.00006 -0.00001 0.00005 2.65201 R16 2.06880 0.00000 0.00000 0.00000 0.00000 2.06881 R17 2.65590 0.00000 -0.00005 0.00000 -0.00006 2.65584 R18 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 R19 2.06792 0.00001 0.00001 0.00003 0.00003 2.06796 R20 2.65549 0.00000 0.00001 0.00001 0.00003 2.65552 R21 2.06759 0.00000 0.00001 -0.00001 0.00000 2.06759 R22 2.65219 -0.00001 0.00000 -0.00003 -0.00003 2.65216 R23 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 R24 2.65739 0.00000 0.00001 0.00002 0.00003 2.65743 R25 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 R26 2.64922 0.00000 -0.00001 -0.00001 -0.00002 2.64919 R27 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 R28 2.07172 0.00000 -0.00001 -0.00001 -0.00002 2.07170 R29 2.65030 -0.00001 -0.00002 -0.00002 -0.00004 2.65026 R30 2.07196 0.00000 0.00000 0.00000 0.00000 2.07196 R31 2.65638 0.00000 0.00002 0.00002 0.00004 2.65642 R32 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R33 2.65342 -0.00001 -0.00001 -0.00004 -0.00005 2.65337 R34 2.06887 0.00000 0.00000 0.00000 -0.00001 2.06887 R35 2.65437 0.00001 0.00002 0.00003 0.00005 2.65442 R36 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R37 2.06833 0.00000 -0.00003 -0.00001 -0.00003 2.06829 A1 1.79136 0.00002 -0.00012 0.00000 -0.00012 1.79124 A2 1.78499 0.00002 0.00018 0.00011 0.00029 1.78527 A3 2.02672 -0.00003 -0.00038 -0.00027 -0.00065 2.02606 A4 1.79292 -0.00003 -0.00017 -0.00022 -0.00039 1.79253 A5 2.01920 0.00002 0.00004 0.00027 0.00031 2.01951 A6 2.01388 0.00001 0.00044 0.00009 0.00053 2.01441 A7 2.06081 -0.00002 -0.00014 -0.00016 -0.00030 2.06051 A8 2.14228 0.00003 0.00019 0.00020 0.00039 2.14267 A9 2.07984 -0.00001 -0.00004 -0.00005 -0.00009 2.07976 A10 2.14782 0.00002 0.00001 0.00006 0.00006 2.14789 A11 2.05708 -0.00002 -0.00002 -0.00004 -0.00006 2.05702 A12 2.07827 0.00000 0.00001 -0.00001 0.00000 2.07827 A13 2.05376 0.00001 0.00019 0.00007 0.00026 2.05401 A14 2.15102 -0.00001 -0.00026 -0.00009 -0.00035 2.15067 A15 2.07839 0.00000 0.00006 0.00002 0.00008 2.07847 A16 2.10362 0.00000 -0.00004 -0.00002 -0.00006 2.10356 A17 2.08170 0.00000 -0.00017 -0.00003 -0.00020 2.08150 A18 2.09785 0.00000 0.00021 0.00005 0.00026 2.09811 A19 2.09634 0.00000 -0.00002 0.00000 -0.00002 2.09632 A20 2.08972 0.00000 0.00001 0.00002 0.00003 2.08976 A21 2.09704 0.00000 0.00001 -0.00002 -0.00001 2.09703 A22 2.08884 0.00000 0.00005 0.00001 0.00006 2.08890 A23 2.09706 0.00000 -0.00001 -0.00001 -0.00002 2.09703 A24 2.09727 0.00000 -0.00004 0.00000 -0.00004 2.09723 A25 2.09981 0.00000 -0.00004 -0.00001 -0.00005 2.09975 A26 2.09706 0.00000 -0.00001 0.00001 0.00000 2.09706 A27 2.08631 0.00000 0.00005 0.00000 0.00005 2.08637 A28 2.09922 0.00000 -0.00001 0.00000 -0.00002 2.09920 A29 2.09716 0.00000 -0.00007 -0.00005 -0.00013 2.09703 A30 2.08681 0.00000 0.00009 0.00006 0.00014 2.08695 A31 2.09950 0.00000 0.00000 0.00001 0.00002 2.09952 A32 2.09689 0.00000 -0.00002 0.00000 -0.00002 2.09686 A33 2.08679 0.00000 0.00002 -0.00001 0.00001 2.08680 A34 2.09971 0.00000 -0.00001 0.00001 0.00000 2.09971 A35 2.08627 0.00000 0.00000 -0.00003 -0.00003 2.08624 A36 2.09720 0.00000 0.00001 0.00002 0.00003 2.09723 A37 2.08892 0.00000 0.00000 -0.00002 -0.00002 2.08890 A38 2.09706 0.00000 0.00000 0.00001 0.00001 2.09708 A39 2.09718 0.00000 -0.00001 0.00001 0.00000 2.09719 A40 2.09627 0.00000 0.00001 0.00001 0.00002 2.09629 A41 2.09704 0.00000 -0.00001 -0.00001 -0.00002 2.09702 A42 2.08981 0.00000 0.00000 0.00000 0.00000 2.08981 A43 2.10354 0.00000 -0.00001 0.00000 -0.00001 2.10353 A44 2.08092 0.00000 0.00002 0.00008 0.00011 2.08103 A45 2.09870 -0.00001 -0.00001 -0.00008 -0.00009 2.09861 A46 2.10272 0.00001 0.00003 0.00003 0.00006 2.10278 A47 2.07787 -0.00001 0.00001 -0.00001 0.00000 2.07787 A48 2.10257 0.00000 -0.00004 -0.00002 -0.00006 2.10251 A49 2.09595 0.00000 0.00000 0.00000 0.00000 2.09595 A50 2.08993 0.00000 -0.00001 0.00000 -0.00001 2.08992 A51 2.09726 0.00000 0.00000 0.00001 0.00001 2.09727 A52 2.08998 0.00000 -0.00003 -0.00002 -0.00005 2.08993 A53 2.09678 0.00000 0.00001 0.00001 0.00002 2.09680 A54 2.09640 0.00000 0.00002 0.00001 0.00003 2.09644 A55 2.09875 0.00000 0.00002 0.00003 0.00005 2.09880 A56 2.09720 0.00000 -0.00001 0.00001 0.00000 2.09720 A57 2.08724 0.00000 -0.00002 -0.00004 -0.00006 2.08718 A58 2.09904 0.00000 0.00001 0.00001 0.00002 2.09906 A59 2.09554 0.00000 0.00003 0.00003 0.00006 2.09560 A60 2.08861 -0.00001 -0.00004 -0.00005 -0.00009 2.08852 D1 -1.58168 -0.00001 0.00246 -0.00035 0.00211 -1.57957 D2 1.53572 -0.00001 0.00261 -0.00038 0.00223 1.53795 D3 2.84710 0.00001 0.00263 -0.00015 0.00248 2.84958 D4 -0.31869 0.00002 0.00278 -0.00018 0.00260 -0.31609 D5 0.63861 0.00001 0.00218 -0.00019 0.00199 0.64060 D6 -2.52717 0.00001 0.00233 -0.00021 0.00211 -2.52506 D7 -0.16720 -0.00001 0.00109 0.00018 0.00127 -0.16592 D8 2.97900 -0.00001 0.00105 0.00030 0.00135 2.98036 D9 1.68111 0.00000 0.00119 0.00023 0.00143 1.68253 D10 -1.45587 0.00000 0.00115 0.00036 0.00151 -1.45437 D11 -2.39228 0.00001 0.00165 0.00035 0.00201 -2.39027 D12 0.75393 0.00001 0.00161 0.00048 0.00209 0.75601 D13 -1.42240 0.00001 -0.00589 -0.00051 -0.00640 -1.42880 D14 1.71165 0.00001 -0.00668 -0.00073 -0.00741 1.70424 D15 3.00758 -0.00001 -0.00576 -0.00048 -0.00624 3.00134 D16 -0.14155 -0.00001 -0.00655 -0.00070 -0.00725 -0.14880 D17 0.79437 -0.00001 -0.00596 -0.00071 -0.00668 0.78769 D18 -2.35476 -0.00001 -0.00676 -0.00093 -0.00769 -2.36245 D19 3.10568 0.00000 -0.00001 0.00002 0.00001 3.10569 D20 -0.04380 0.00000 0.00003 -0.00005 -0.00003 -0.04382 D21 -0.01261 0.00000 -0.00016 0.00004 -0.00012 -0.01272 D22 3.12110 0.00000 -0.00012 -0.00003 -0.00015 3.12095 D23 -3.11488 0.00000 -0.00005 0.00005 0.00000 -3.11488 D24 0.02567 0.00000 -0.00008 0.00015 0.00007 0.02574 D25 0.00227 0.00000 0.00010 0.00002 0.00012 0.00239 D26 -3.14037 0.00000 0.00007 0.00012 0.00019 -3.14019 D27 -3.13461 0.00000 -0.00002 0.00013 0.00011 -3.13450 D28 0.00882 0.00000 0.00000 0.00003 0.00003 0.00886 D29 0.00232 0.00000 0.00002 0.00000 0.00002 0.00235 D30 -3.13743 0.00000 0.00005 -0.00010 -0.00005 -3.13748 D31 3.12118 0.00000 0.00003 -0.00006 -0.00003 3.12115 D32 -0.02753 0.00000 0.00004 -0.00001 0.00003 -0.02751 D33 -0.01600 0.00000 -0.00001 0.00006 0.00005 -0.01595 D34 3.11848 0.00000 0.00000 0.00011 0.00010 3.11858 D35 3.11824 0.00000 -0.00081 -0.00025 -0.00106 3.11719 D36 -0.02930 0.00000 -0.00095 -0.00022 -0.00118 -0.03047 D37 -0.01613 0.00000 -0.00005 -0.00004 -0.00008 -0.01622 D38 3.11951 0.00000 -0.00019 -0.00001 -0.00020 3.11931 D39 -3.13169 0.00000 0.00094 0.00030 0.00124 -3.13045 D40 0.01033 0.00000 0.00084 0.00026 0.00111 0.01143 D41 0.00226 0.00000 0.00014 0.00007 0.00021 0.00247 D42 -3.13891 0.00000 0.00004 0.00004 0.00008 -3.13883 D43 0.01902 0.00000 -0.00014 -0.00007 -0.00020 0.01881 D44 -3.13624 0.00000 -0.00009 0.00005 -0.00004 -3.13628 D45 -3.11657 0.00000 0.00001 -0.00009 -0.00008 -3.11666 D46 0.01136 0.00000 0.00005 0.00003 0.00008 0.01143 D47 -0.00784 0.00000 0.00023 0.00013 0.00036 -0.00748 D48 3.12730 0.00000 0.00010 0.00006 0.00016 3.12747 D49 -3.13572 0.00000 0.00018 0.00002 0.00020 -3.13551 D50 -0.00057 0.00000 0.00006 -0.00006 0.00000 -0.00057 D51 -0.00599 0.00000 -0.00014 -0.00010 -0.00023 -0.00623 D52 3.13739 0.00000 -0.00005 -0.00008 -0.00014 3.13725 D53 -3.14114 0.00000 -0.00001 -0.00003 -0.00004 -3.14117 D54 0.00225 0.00000 0.00008 -0.00001 0.00006 0.00231 D55 0.00876 0.00000 -0.00005 -0.00001 -0.00005 0.00871 D56 -3.13326 0.00000 0.00005 0.00002 0.00008 -3.13318 D57 -3.13461 0.00000 -0.00013 -0.00002 -0.00015 -3.13476 D58 0.00656 0.00000 -0.00003 0.00001 -0.00002 0.00654 D59 0.00934 0.00000 -0.00002 -0.00001 -0.00003 0.00931 D60 -3.13393 0.00000 -0.00005 -0.00005 -0.00009 -3.13402 D61 -3.13408 0.00000 -0.00004 0.00008 0.00004 -3.13404 D62 0.00584 0.00000 -0.00007 0.00005 -0.00002 0.00582 D63 -0.00740 0.00000 0.00000 -0.00003 -0.00003 -0.00744 D64 3.14124 0.00000 -0.00001 0.00000 -0.00001 3.14123 D65 3.13587 0.00000 0.00003 0.00000 0.00003 3.13590 D66 0.00133 0.00000 0.00002 0.00004 0.00005 0.00139 D67 -0.00624 0.00000 0.00001 0.00010 0.00011 -0.00613 D68 -3.13564 0.00000 0.00003 -0.00004 -0.00001 -3.13565 D69 3.12830 0.00000 0.00002 0.00006 0.00008 3.12839 D70 -0.00110 0.00000 0.00005 -0.00008 -0.00003 -0.00113 D71 0.01804 0.00000 -0.00001 -0.00011 -0.00012 0.01793 D72 -3.11636 0.00000 -0.00001 -0.00016 -0.00017 -3.11653 D73 -3.13568 0.00000 -0.00003 0.00003 0.00000 -3.13569 D74 0.01310 0.00000 -0.00004 -0.00002 -0.00006 0.01304 D75 0.01363 0.00000 0.00008 -0.00009 -0.00001 0.01362 D76 -3.13824 0.00000 0.00008 -0.00002 0.00006 -3.13818 D77 -3.11996 0.00000 0.00004 -0.00002 0.00002 -3.11994 D78 0.01135 0.00000 0.00004 0.00005 0.00009 0.01145 D79 -0.00419 0.00000 0.00007 0.00007 0.00015 -0.00404 D80 3.13025 0.00000 0.00000 0.00006 0.00006 3.13031 D81 -3.13546 0.00000 0.00006 0.00001 0.00007 -3.13539 D82 -0.00102 0.00000 -0.00001 -0.00001 -0.00001 -0.00104 D83 -0.00612 0.00000 -0.00013 -0.00001 -0.00015 -0.00627 D84 3.13693 0.00000 -0.00008 -0.00010 -0.00018 3.13675 D85 -3.14056 0.00000 -0.00006 0.00000 -0.00006 -3.14062 D86 0.00249 0.00000 0.00000 -0.00009 -0.00009 0.00240 D87 0.00707 0.00000 0.00005 -0.00004 0.00001 0.00708 D88 -3.13348 0.00000 0.00008 -0.00014 -0.00006 -3.13354 D89 -3.13598 0.00000 -0.00001 0.00005 0.00005 -3.13593 D90 0.00666 0.00000 0.00002 -0.00005 -0.00003 0.00663 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.024987 0.001800 NO RMS Displacement 0.004747 0.001200 NO Predicted change in Energy=-1.113332D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 23 21:14:50 2014, MaxMem= 1336934400 cpu: 36.4 (Enter /prod/G09/g09d1/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.271630 0.005129 -0.329554 2 6 0 -0.425500 -0.345918 -0.993348 3 6 0 1.460738 -1.276654 0.999560 4 6 0 1.001360 1.563550 0.641763 5 6 0 0.989640 2.784515 -0.066962 6 6 0 0.761438 3.994299 0.602898 7 6 0 0.564008 4.003449 1.995268 8 6 0 0.587674 2.795074 2.708534 9 6 0 0.799919 1.579013 2.036723 10 1 0 1.166979 2.777862 -1.148758 11 1 0 0.750169 4.933168 0.039670 12 1 0 0.398879 4.949397 2.521029 13 1 0 0.438890 2.793717 3.793395 14 1 0 0.808165 0.643053 2.603679 15 6 0 0.397383 -2.090202 1.440243 16 6 0 0.604006 -3.037338 2.457563 17 6 0 1.868121 -3.174089 3.051719 18 6 0 2.932713 -2.364002 2.618193 19 6 0 2.732960 -1.429754 1.592238 20 1 0 -0.594814 -1.988904 0.990370 21 1 0 -0.229129 -3.667794 2.785396 22 1 0 2.026246 -3.912536 3.844306 23 1 0 3.923422 -2.468158 3.072550 24 1 0 3.567013 -0.813600 1.236459 25 6 0 -0.543312 -1.252094 -2.067993 26 6 0 -1.804855 -1.587191 -2.580930 27 6 0 -2.963815 -1.007497 -2.036138 28 6 0 -2.853469 -0.095975 -0.973848 29 6 0 -1.591743 0.231513 -0.450522 30 1 0 -3.948258 -1.260456 -2.442913 31 1 0 -1.517486 0.937441 0.382584 32 46 0 2.871207 0.085891 -1.794032 33 1 0 0.365962 -1.685020 -2.501535 34 1 0 -1.882489 -2.294347 -3.413185 35 1 0 -3.751453 0.363111 -0.547300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.855830 0.000000 3 C 1.856146 2.897559 0.000000 4 C 1.856119 2.890603 2.899278 0.000000 5 C 2.805968 3.558149 4.225222 1.411802 0.000000 6 C 4.128345 4.774338 5.331914 2.442869 1.401558 7 C 4.678898 5.369166 5.447481 2.824244 2.433055 8 C 4.181096 4.959464 4.501311 2.441174 2.804473 9 C 2.880779 3.793197 3.109216 1.409515 2.432020 10 H 2.893111 3.509721 4.597898 2.169781 1.096256 11 H 4.969287 5.506185 6.323622 3.432191 2.164584 12 H 5.773500 6.408651 6.496624 3.919002 3.425406 13 H 5.046621 5.789420 5.041588 3.429646 3.899458 14 H 3.037368 3.929198 2.585406 2.175719 3.427990 15 C 2.878698 3.105162 1.409534 3.788438 5.136662 16 C 4.179755 4.495821 2.441263 4.962176 6.357351 17 C 4.679342 5.442593 2.824460 5.385573 6.782542 18 C 4.130520 5.328554 2.443155 4.802298 6.123138 19 C 2.808498 4.223248 1.411826 3.586323 4.853059 20 H 3.033477 2.581318 2.175472 3.910144 5.139453 21 H 5.044359 5.035109 3.429637 5.785865 7.159165 22 H 5.773964 6.491126 3.919215 6.426056 7.824517 23 H 4.972270 6.320487 3.432459 5.540925 6.786324 24 H 2.896808 4.596839 2.169547 3.547828 4.613913 25 C 2.810123 1.410637 3.664247 4.201980 4.759021 26 C 4.131457 2.442088 4.855970 5.309215 5.765505 27 C 4.677268 2.822789 5.372577 5.431763 5.821238 28 C 4.176335 2.440877 4.888837 4.497102 4.887653 29 C 2.874854 1.410038 3.700669 3.113132 3.650819 30 H 5.771933 3.917581 6.411562 6.479888 6.811004 31 H 3.025808 2.175461 3.762007 2.608404 3.146340 32 Pd 2.170222 3.419917 3.413226 3.407771 3.715594 33 H 2.897299 2.166619 3.690930 4.564785 5.127657 34 H 4.974418 3.431444 5.628960 6.296234 6.726156 35 H 5.040528 3.429817 5.678780 5.044220 5.345267 6 7 8 9 10 6 C 0.000000 7 C 1.406328 0.000000 8 C 2.429411 1.403381 0.000000 9 C 2.809082 2.436239 1.405412 0.000000 10 H 2.170825 3.427906 3.900589 3.423341 0.000000 11 H 1.094910 2.173338 3.423549 3.903979 2.496285 12 H 2.173221 1.094765 2.170693 3.428538 4.332768 13 H 3.424136 2.170799 1.095017 2.166043 4.995523 14 H 3.903351 3.423746 2.165826 1.094316 4.332083 15 C 6.152627 6.121143 5.050810 3.739112 5.567158 16 C 7.273821 7.056061 5.837832 4.639632 6.865788 17 C 7.655538 7.371150 6.114591 4.976269 7.318561 18 C 7.014544 6.822260 5.667754 4.520429 6.614114 19 C 5.855428 5.863999 4.868012 3.603733 5.260170 20 H 6.147216 6.185546 5.218889 3.971167 5.513786 21 H 8.028212 7.752505 6.514732 5.398929 7.679399 22 H 8.638547 8.259534 6.953524 5.910021 8.392285 23 H 7.606620 7.370746 6.241901 5.216205 7.275860 24 H 5.602547 5.726935 4.905710 3.744573 4.934371 25 C 6.029980 6.734759 6.361910 5.164119 4.473324 26 C 6.919223 7.603181 7.273711 6.175145 5.471435 27 C 6.772000 7.335349 7.041628 6.119144 5.672728 28 C 5.681903 6.107378 5.810298 5.021590 4.945051 29 C 4.561328 4.985645 4.615337 3.704348 3.818635 30 H 7.685743 8.232053 7.972415 7.118631 6.644434 31 H 3.819217 4.041506 3.645894 2.918588 3.597015 32 Pd 5.046984 5.918549 5.729511 4.603730 3.250766 33 H 6.484487 7.253905 6.874970 5.606962 4.731696 34 H 7.916207 8.654418 8.335428 7.204147 6.336733 35 H 5.905478 6.191923 5.944991 5.373135 5.512145 11 12 13 14 15 11 H 0.000000 12 H 2.506154 0.000000 13 H 4.331812 2.503492 0.000000 14 H 4.998258 4.326539 2.485386 0.000000 15 C 7.170340 7.122081 5.421411 2.998834 0.000000 16 C 8.330458 7.989621 5.984389 3.688944 1.405240 17 C 8.720658 8.272323 6.181221 3.986831 2.436131 18 C 8.041204 7.740514 5.848274 3.681887 2.808991 19 C 6.843150 6.855957 5.286356 3.004060 2.431915 20 H 7.115327 7.174285 5.639056 3.390916 1.094122 21 H 9.081552 8.644088 6.573692 4.437613 2.165814 22 H 9.713398 9.106769 6.891743 4.876092 3.428354 23 H 8.605087 8.230838 6.352079 4.427674 3.903873 24 H 6.510933 6.700696 5.416254 3.406225 3.423126 25 C 6.661291 7.772087 7.189518 5.219443 3.727607 26 C 7.477351 8.579826 8.053494 6.219488 4.612235 27 C 7.307130 8.219493 7.746682 6.203229 4.955314 28 C 6.269426 6.946057 6.474299 5.172274 4.513625 29 C 5.275453 5.920399 5.357163 3.906030 3.594715 30 H 8.160846 9.060938 8.635677 7.191314 5.886593 31 H 4.607134 4.933679 4.348195 3.229331 3.735236 32 Pd 5.599764 6.955993 6.668420 4.889420 4.616895 33 H 7.099701 8.321221 7.725966 5.628381 3.962673 34 H 8.431493 9.638017 9.122061 7.215995 5.366122 35 H 6.441626 6.904630 6.504494 5.549518 5.213628 16 17 18 19 20 16 C 0.000000 17 C 1.403463 0.000000 18 C 2.429415 1.406251 0.000000 19 C 2.804560 2.433256 1.401893 0.000000 20 H 2.165419 3.423430 3.903070 3.427677 0.000000 21 H 1.095018 2.170974 3.424190 3.899541 2.484857 22 H 2.170667 1.094761 2.173245 3.425706 4.326115 23 H 3.423550 2.173254 1.094894 2.164903 4.997961 24 H 3.900707 3.428311 2.171468 1.096298 4.331594 25 C 4.998409 5.976665 5.939649 4.915568 3.146287 26 C 5.769918 6.909105 7.076643 6.166999 3.792065 27 C 6.086292 7.343570 7.633607 6.767323 3.966746 28 C 5.690371 6.926282 7.178203 6.290623 3.541589 29 C 4.895269 5.986190 6.051811 5.063174 2.828478 30 H 6.920627 8.226982 8.612803 7.807033 4.854241 31 H 4.960356 5.957457 5.975093 5.013299 3.127974 32 Pd 5.742022 5.925788 5.047127 3.712562 4.906217 33 H 5.145685 5.942427 5.767221 4.735696 3.634396 34 H 6.418752 7.525690 7.718066 6.863246 4.598119 35 H 6.289855 7.552770 7.882612 7.059716 4.226201 21 22 23 24 25 21 H 0.000000 22 H 2.503579 0.000000 23 H 4.331889 2.506214 0.000000 24 H 4.995631 4.333386 2.497163 0.000000 25 C 5.430442 6.973941 6.917782 5.292112 0.000000 26 C 5.967351 7.833787 8.096363 6.635350 1.402457 27 C 6.148405 8.241334 8.698636 7.307476 2.433039 28 C 5.811795 7.848080 8.241773 6.828105 2.805457 29 C 5.247140 6.979150 7.079358 5.527289 2.432387 30 H 6.852912 9.069584 9.687219 8.379544 3.425535 31 H 5.351780 6.932808 6.959705 5.444940 3.427595 32 Pd 6.683816 6.963636 5.595886 3.236835 3.677526 33 H 5.677778 6.927342 6.658772 4.997869 1.096432 34 H 6.560668 8.400471 8.706524 7.314976 2.165463 35 H 6.305698 8.423133 8.945563 7.624066 3.900457 26 27 28 29 30 26 C 0.000000 27 C 1.405714 0.000000 28 C 2.430233 1.404104 0.000000 29 C 2.809224 2.435550 1.404660 0.000000 30 H 2.172552 1.094798 2.170883 3.427646 0.000000 31 H 3.903686 3.424160 2.166265 1.094493 4.326989 32 Pd 5.028317 5.941515 5.785991 4.663062 6.981318 33 H 2.174470 3.429730 3.901747 3.422333 4.335457 34 H 1.094872 2.172904 3.424326 3.904084 2.505546 35 H 3.424701 2.171539 1.095025 2.165879 2.503608 31 32 33 34 35 31 H 0.000000 32 Pd 4.972266 0.000000 33 H 4.329299 3.148482 0.000000 34 H 4.998555 5.557411 2.501583 0.000000 35 H 2.486995 6.744688 4.996698 4.332253 0.000000 Symmetry turned off by external request. Stoichiometry C18H15PPd Framework group C1[X(C18H15PPd)] Deg. of freedom 99 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2192505 0.2185074 0.2091258 Leave Link 202 at Thu Jan 23 21:14:50 2014, MaxMem= 1336934400 cpu: 0.0 (Enter /prod/G09/g09d1/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 457 basis functions, 802 primitive gaussians, 479 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1720.4040509818 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0246773931 Hartrees. Nuclear repulsion after empirical dispersion term = 1720.3793735886 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 35 GePol: Total number of spheres = 35 GePol: Number of exposed spheres = 35 (100.00%) GePol: Number of points = 2789 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.65D-11 GePol: Maximum weight of points = 0.21314 GePol: Number of points with low weight = 148 GePol: Fraction of low-weight points (<1% of avg) = 5.31% GePol: Cavity surface area = 314.865 Ang**2 GePol: Cavity volume = 294.676 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0118309861 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1720.3675426025 Hartrees. Leave Link 301 at Thu Jan 23 21:14:51 2014, MaxMem= 1336934400 cpu: 1.3 (Enter /prod/G09/g09d1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10968 LenP2D= 32759. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 1.22D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 474 474 474 474 474 MxSgAt= 35 MxSgA2= 35. Leave Link 302 at Thu Jan 23 21:14:53 2014, MaxMem= 1336934400 cpu: 8.5 (Enter /prod/G09/g09d1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 23 21:14:54 2014, MaxMem= 1336934400 cpu: 0.4 (Enter /prod/G09/g09d1/l401.exe) Initial guess from the checkpoint file: "/cescascratch/mbesora/PBEDTolPdPPh3.chk" B after Tr= -0.001182 0.000003 -0.000743 Rot= 1.000000 0.000001 -0.000265 -0.000027 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.60D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1163.71841829117 Leave Link 401 at Thu Jan 23 21:15:17 2014, MaxMem= 1336934400 cpu: 91.0 (Enter /prod/G09/g09d1/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 712691 IEndB= 712691 NGot= 1336934400 MDV= 1336468270 LenX= 1336468270 LenY= 1336238350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 23335563. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2782. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 2782 1549. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2760. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-13 for 1480 1419. E= -1163.22732945380 DIIS: error= 1.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1163.22732945380 IErMin= 1 ErrMin= 1.37D-03 ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-04 BMatP= 6.89D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.318 Goal= None Shift= 0.000 GapD= 0.318 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.24D-03 MaxDP=8.53D-02 OVMax= 7.24D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-03 CP: 9.99D-01 E= -1163.22776558611 Delta-E= -0.000436132312 Rises=F Damp=F DIIS: error= 9.62D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1163.22776558611 IErMin= 2 ErrMin= 9.62D-05 ErrMax= 9.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-06 BMatP= 6.89D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-01 0.989D+00 Coeff: 0.105D-01 0.989D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.49D-04 MaxDP=2.66D-02 DE=-4.36D-04 OVMax= 2.07D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.48D-04 CP: 9.99D-01 9.97D-01 E= -1163.22773538317 Delta-E= 0.000030202948 Rises=F Damp=F DIIS: error= 2.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1163.22776558611 IErMin= 2 ErrMin= 9.62D-05 ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-05 BMatP= 5.44D-06 IDIUse=3 WtCom= 3.97D-01 WtEn= 6.03D-01 Coeff-Com: 0.425D-03 0.711D+00 0.289D+00 Coeff-En: 0.000D+00 0.795D+00 0.205D+00 Coeff: 0.169D-03 0.761D+00 0.238D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=2.06D-02 DE= 3.02D-05 OVMax= 1.31D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.23D-05 CP: 9.99D-01 9.88D-01 4.59D-01 E= -1163.22777077876 Delta-E= -0.000035395596 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1163.22777077876 IErMin= 4 ErrMin= 3.56D-05 ErrMax= 3.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 5.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.892D-05 0.448D+00 0.123D+00 0.429D+00 Coeff: 0.892D-05 0.448D+00 0.123D+00 0.429D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=6.74D-03 DE=-3.54D-05 OVMax= 2.52D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.85D-05 CP: 9.99D-01 9.90D-01 3.17D-01 7.58D-01 E= -1163.22777172885 Delta-E= -0.000000950091 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1163.22777172885 IErMin= 5 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-04 0.236D+00 0.474D-01 0.360D+00 0.356D+00 Coeff: -0.253D-04 0.236D+00 0.474D-01 0.360D+00 0.356D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=2.53D-03 DE=-9.50D-07 OVMax= 1.35D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.07D-05 CP: 9.99D-01 9.93D-01 3.03D-01 7.14D-01 7.18D-01 E= -1163.22777190692 Delta-E= -0.000000178066 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1163.22777190692 IErMin= 6 ErrMin= 2.40D-06 ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-09 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.927D-05 0.117D+00 0.211D-01 0.198D+00 0.237D+00 0.426D+00 Coeff: -0.927D-05 0.117D+00 0.211D-01 0.198D+00 0.237D+00 0.426D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.74D-06 MaxDP=4.54D-04 DE=-1.78D-07 OVMax= 2.68D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.15D-06 CP: 9.99D-01 9.92D-01 3.07D-01 7.25D-01 7.26D-01 CP: 8.84D-01 E= -1163.22777191623 Delta-E= -0.000000009311 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1163.22777191623 IErMin= 7 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-10 BMatP= 9.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-05 0.410D-01 0.709D-02 0.736D-01 0.976D-01 0.249D+00 Coeff-Com: 0.532D+00 Coeff: -0.287D-05 0.410D-01 0.709D-02 0.736D-01 0.976D-01 0.249D+00 Coeff: 0.532D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=1.84D-04 DE=-9.31D-09 OVMax= 1.15D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 9.99D-01 9.92D-01 3.09D-01 7.24D-01 7.33D-01 CP: 8.74D-01 9.12D-01 E= -1163.22777191673 Delta-E= -0.000000000497 Rises=F Damp=F DIIS: error= 7.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1163.22777191673 IErMin= 8 ErrMin= 7.10D-07 ErrMax= 7.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 6.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-05 0.111D-01 0.181D-02 0.218D-01 0.325D-01 0.113D+00 Coeff-Com: 0.392D+00 0.427D+00 Coeff: -0.169D-05 0.111D-01 0.181D-02 0.218D-01 0.325D-01 0.113D+00 Coeff: 0.392D+00 0.427D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=8.44D-07 MaxDP=8.95D-05 DE=-4.97D-10 OVMax= 5.12D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.28D-07 CP: 9.99D-01 9.92D-01 3.08D-01 7.27D-01 7.31D-01 CP: 8.81D-01 8.92D-01 6.90D-01 E= -1163.22777191696 Delta-E= -0.000000000236 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1163.22777191696 IErMin= 9 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-05 0.307D-02 0.448D-03 0.677D-02 0.114D-01 0.489D-01 Coeff-Com: 0.206D+00 0.285D+00 0.439D+00 Coeff: -0.117D-05 0.307D-02 0.448D-03 0.677D-02 0.114D-01 0.489D-01 Coeff: 0.206D+00 0.285D+00 0.439D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=3.52D-05 DE=-2.36D-10 OVMax= 1.46D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 9.99D-01 9.92D-01 3.08D-01 7.26D-01 7.34D-01 CP: 8.84D-01 8.83D-01 6.70D-01 7.31D-01 E= -1163.22777191695 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 5.09D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1163.22777191696 IErMin=10 ErrMin= 5.09D-08 ErrMax= 5.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 1.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-06 0.834D-03 0.950D-04 0.219D-02 0.409D-02 0.204D-01 Coeff-Com: 0.946D-01 0.143D+00 0.288D+00 0.446D+00 Coeff: -0.581D-06 0.834D-03 0.950D-04 0.219D-02 0.409D-02 0.204D-01 Coeff: 0.946D-01 0.143D+00 0.288D+00 0.446D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=1.25D-05 DE= 1.05D-11 OVMax= 4.65D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 6.66D-08 CP: 9.99D-01 9.92D-01 3.08D-01 7.26D-01 7.34D-01 CP: 8.87D-01 8.92D-01 6.53D-01 6.81D-01 7.94D-01 E= -1163.22777191700 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 1.63D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1163.22777191700 IErMin=11 ErrMin= 1.63D-08 ErrMax= 1.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 1.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-06 0.454D-04-0.986D-05 0.312D-03 0.800D-03 0.515D-02 Coeff-Com: 0.274D-01 0.458D-01 0.113D+00 0.284D+00 0.524D+00 Coeff: -0.153D-06 0.454D-04-0.986D-05 0.312D-03 0.800D-03 0.515D-02 Coeff: 0.274D-01 0.458D-01 0.113D+00 0.284D+00 0.524D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.01D-08 MaxDP=2.36D-06 DE=-4.59D-11 OVMax= 1.81D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 9.99D-01 9.92D-01 3.08D-01 7.26D-01 7.34D-01 CP: 8.86D-01 8.93D-01 6.59D-01 6.84D-01 8.15D-01 CP: 8.29D-01 E= -1163.22777191704 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 5.64D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1163.22777191704 IErMin=12 ErrMin= 5.64D-09 ErrMax= 5.64D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-14 BMatP= 1.94D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-07-0.844D-04-0.210D-04-0.819D-04-0.736D-05 0.750D-03 Coeff-Com: 0.570D-02 0.116D-01 0.374D-01 0.135D+00 0.364D+00 0.446D+00 Coeff: -0.165D-07-0.844D-04-0.210D-04-0.819D-04-0.736D-05 0.750D-03 Coeff: 0.570D-02 0.116D-01 0.374D-01 0.135D+00 0.364D+00 0.446D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=9.02D-07 DE=-4.68D-11 OVMax= 5.60D-08 Cycle 13 Pass 1 IDiag 1: RMSU= 4.43D-09 CP: 9.99D-01 9.92D-01 3.08D-01 7.26D-01 7.35D-01 CP: 8.87D-01 8.92D-01 6.62D-01 6.96D-01 7.99D-01 CP: 7.77D-01 5.61D-01 E= -1163.22777191697 Delta-E= 0.000000000071 Rises=F Damp=F DIIS: error= 6.46D-10 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1163.22777191704 IErMin=13 ErrMin= 6.46D-10 ErrMax= 6.46D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-16 BMatP= 4.08D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-08-0.375D-04-0.833D-05-0.493D-04-0.450D-04 0.492D-04 Coeff-Com: 0.950D-03 0.247D-02 0.996D-02 0.416D-01 0.123D+00 0.179D+00 Coeff-Com: 0.643D+00 Coeff: -0.245D-08-0.375D-04-0.833D-05-0.493D-04-0.450D-04 0.492D-04 Coeff: 0.950D-03 0.247D-02 0.996D-02 0.416D-01 0.123D+00 0.179D+00 Coeff: 0.643D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.61D-09 MaxDP=3.27D-07 DE= 7.09D-11 OVMax= 7.70D-09 Error on total polarization charges = 0.05865 SCF Done: E(RPBE-PBE) = -1163.22777192 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0792 KE= 1.077902946042D+03 PE=-6.136776552794D+03 EE= 2.175278292232D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -7.42 (included in total energy above) Leave Link 502 at Thu Jan 23 21:24:38 2014, MaxMem= 1336934400 cpu: 1998.9 (Enter /prod/G09/g09d1/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10968 LenP2D= 32759. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 199 Leave Link 701 at Thu Jan 23 21:24:58 2014, MaxMem= 1336934400 cpu: 69.6 (Enter /prod/G09/g09d1/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jan 23 21:24:58 2014, MaxMem= 1336934400 cpu: 0.1 (Enter /prod/G09/g09d1/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Thu Jan 23 21:26:55 2014, MaxMem= 1336934400 cpu: 461.5 (Enter /prod/G09/g09d1/l716.exe) Dipole =-3.59113575D-01-2.21592796D-02 3.01224375D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000017973 -0.000004358 0.000008438 2 6 -0.000001566 0.000004305 -0.000005635 3 6 -0.000006780 0.000002522 -0.000001606 4 6 -0.000011393 -0.000005113 0.000006332 5 6 -0.000008846 0.000005561 0.000011845 6 6 -0.000014312 -0.000004098 0.000011037 7 6 -0.000004171 -0.000004881 0.000007508 8 6 -0.000004031 -0.000005588 0.000004728 9 6 -0.000006124 0.000004929 0.000000205 10 1 -0.000004666 0.000008008 0.000007370 11 1 -0.000008293 0.000003552 0.000012487 12 1 -0.000010552 -0.000002518 0.000013154 13 1 -0.000009131 -0.000007636 0.000008437 14 1 -0.000002067 -0.000003735 0.000006420 15 6 0.000009818 0.000001128 -0.000002076 16 6 0.000006989 -0.000003468 -0.000006338 17 6 0.000005266 0.000000262 -0.000011734 18 6 -0.000001595 0.000000685 -0.000003332 19 6 0.000002553 -0.000001600 -0.000001292 20 1 0.000000264 -0.000003367 -0.000007271 21 1 0.000004013 -0.000007153 -0.000008789 22 1 0.000006120 -0.000006018 -0.000006773 23 1 0.000005320 -0.000000140 -0.000003512 24 1 0.000001929 0.000006520 -0.000001653 25 6 -0.000003468 0.000005169 -0.000007527 26 6 0.000007884 0.000005812 -0.000000412 27 6 0.000006758 0.000003263 -0.000001550 28 6 0.000000563 -0.000005315 -0.000004348 29 6 0.000006410 -0.000004702 -0.000005483 30 1 0.000002041 -0.000000880 -0.000006968 31 1 0.000000407 -0.000001713 0.000007686 32 46 -0.000000057 0.000014283 -0.000008192 33 1 0.000008182 0.000006918 -0.000003658 34 1 0.000006003 0.000004155 -0.000008281 35 1 -0.000001441 -0.000004792 0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017973 RMS 0.000006432 Leave Link 716 at Thu Jan 23 21:26:55 2014, MaxMem= 1336934400 cpu: 0.9 (Enter /prod/G09/g09d1/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013196 RMS 0.000003115 Search for a local minimum. Step number 14 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31153D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -8.76D-08 DEPred=-1.11D-07 R= 7.87D-01 Trust test= 7.87D-01 RLast= 1.86D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00200 0.00463 0.01322 0.01391 Eigenvalues --- 0.01432 0.01848 0.01892 0.01935 0.01968 Eigenvalues --- 0.01971 0.01976 0.01981 0.01988 0.01989 Eigenvalues --- 0.01990 0.01991 0.01993 0.01997 0.01998 Eigenvalues --- 0.02000 0.02001 0.02008 0.02008 0.02010 Eigenvalues --- 0.02026 0.02029 0.02081 0.02321 0.02585 Eigenvalues --- 0.06379 0.07424 0.10485 0.14888 0.15839 Eigenvalues --- 0.15960 0.15975 0.15994 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16056 0.16067 0.16134 0.16403 0.19185 Eigenvalues --- 0.21712 0.21936 0.21983 0.21994 0.22011 Eigenvalues --- 0.22042 0.22132 0.22221 0.22280 0.23085 Eigenvalues --- 0.23441 0.23479 0.23632 0.24269 0.26265 Eigenvalues --- 0.27843 0.34466 0.34480 0.34502 0.34605 Eigenvalues --- 0.34610 0.34617 0.34621 0.34623 0.34627 Eigenvalues --- 0.34634 0.34637 0.34674 0.34792 0.34928 Eigenvalues --- 0.35876 0.40316 0.40362 0.40441 0.40516 Eigenvalues --- 0.40667 0.40697 0.43163 0.43691 0.44025 Eigenvalues --- 0.44101 0.44143 0.44347 0.44356 0.44528 Eigenvalues --- 0.44708 0.44815 0.44885 0.45601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.34791053D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.61D-06 SmlDif= 1.00D-05 RMS Error= 0.1760661198D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.86686 0.33160 -0.26301 0.01492 0.04963 Iteration 1 RMS(Cart)= 0.00119413 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000005 ITry= 1 IFail=0 DXMaxC= 6.28D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50701 0.00000 -0.00005 0.00004 0.00000 3.50701 R2 3.50761 0.00000 -0.00001 0.00000 -0.00002 3.50759 R3 3.50756 0.00001 0.00000 0.00002 0.00002 3.50757 R4 4.10113 0.00001 -0.00002 0.00002 0.00001 4.10113 R5 2.66572 0.00000 -0.00001 0.00001 0.00000 2.66572 R6 2.66459 -0.00001 -0.00001 0.00000 -0.00001 2.66457 R7 2.66363 0.00000 0.00000 0.00000 0.00000 2.66363 R8 2.66796 0.00000 -0.00001 0.00000 0.00000 2.66796 R9 2.66792 0.00000 0.00003 0.00000 0.00002 2.66794 R10 2.66360 0.00000 0.00000 -0.00001 -0.00001 2.66359 R11 2.64856 0.00000 -0.00003 0.00000 -0.00002 2.64854 R12 2.07162 0.00000 0.00000 0.00000 0.00000 2.07162 R13 2.65757 -0.00001 0.00000 0.00000 0.00000 2.65758 R14 2.06908 0.00000 0.00000 0.00000 0.00001 2.06909 R15 2.65201 0.00000 -0.00002 0.00000 -0.00002 2.65199 R16 2.06881 0.00000 0.00000 0.00000 0.00001 2.06881 R17 2.65584 0.00000 0.00001 0.00000 0.00001 2.65585 R18 2.06928 0.00000 0.00000 0.00000 0.00001 2.06929 R19 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R20 2.65552 0.00000 -0.00001 0.00000 -0.00001 2.65551 R21 2.06759 0.00000 0.00001 0.00000 0.00001 2.06760 R22 2.65216 0.00000 0.00000 0.00000 0.00000 2.65216 R23 2.06928 0.00000 0.00000 0.00000 0.00001 2.06929 R24 2.65743 0.00000 -0.00001 0.00000 -0.00001 2.65742 R25 2.06880 0.00000 0.00000 0.00000 0.00001 2.06881 R26 2.64919 0.00000 0.00000 0.00000 0.00000 2.64920 R27 2.06905 0.00000 0.00001 0.00000 0.00001 2.06906 R28 2.07170 0.00000 0.00001 0.00000 0.00001 2.07171 R29 2.65026 0.00000 -0.00001 0.00000 -0.00001 2.65025 R30 2.07196 0.00000 0.00000 0.00000 0.00001 2.07196 R31 2.65642 0.00000 0.00000 0.00000 0.00000 2.65642 R32 2.06901 0.00000 0.00000 0.00000 0.00001 2.06902 R33 2.65337 0.00000 -0.00001 0.00000 -0.00001 2.65336 R34 2.06887 0.00000 0.00000 0.00000 0.00001 2.06887 R35 2.65442 0.00000 0.00000 0.00001 0.00000 2.65442 R36 2.06930 0.00000 0.00001 0.00000 0.00001 2.06930 R37 2.06829 0.00001 0.00001 0.00000 0.00002 2.06831 A1 1.79124 0.00000 0.00001 0.00002 0.00003 1.79127 A2 1.78527 -0.00001 -0.00006 -0.00004 -0.00010 1.78518 A3 2.02606 -0.00001 0.00007 -0.00009 -0.00002 2.02604 A4 1.79253 0.00000 0.00007 -0.00004 0.00003 1.79256 A5 2.01951 0.00001 0.00003 0.00011 0.00014 2.01965 A6 2.01441 0.00000 -0.00011 0.00003 -0.00009 2.01432 A7 2.06051 0.00001 0.00000 0.00003 0.00003 2.06055 A8 2.14267 -0.00001 -0.00001 -0.00003 -0.00004 2.14264 A9 2.07976 0.00000 0.00001 -0.00001 0.00000 2.07976 A10 2.14789 0.00000 0.00000 0.00001 0.00001 2.14790 A11 2.05702 0.00000 0.00000 -0.00001 -0.00001 2.05702 A12 2.07827 0.00000 0.00000 0.00000 0.00000 2.07826 A13 2.05401 0.00000 -0.00006 -0.00001 -0.00006 2.05395 A14 2.15067 0.00001 0.00008 0.00002 0.00010 2.15078 A15 2.07847 -0.00001 -0.00003 -0.00001 -0.00003 2.07843 A16 2.10356 0.00000 0.00002 0.00001 0.00002 2.10359 A17 2.08150 0.00000 0.00004 0.00000 0.00004 2.08153 A18 2.09811 0.00000 -0.00006 0.00000 -0.00006 2.09805 A19 2.09632 0.00000 0.00001 0.00000 0.00001 2.09633 A20 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A21 2.09703 0.00000 0.00000 0.00000 0.00000 2.09702 A22 2.08890 0.00000 -0.00001 -0.00001 -0.00002 2.08888 A23 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A24 2.09723 0.00000 0.00001 0.00000 0.00002 2.09725 A25 2.09975 0.00000 0.00001 0.00000 0.00001 2.09977 A26 2.09706 0.00000 0.00000 0.00000 0.00000 2.09706 A27 2.08637 0.00000 -0.00001 0.00000 -0.00001 2.08635 A28 2.09920 0.00000 0.00000 0.00001 0.00001 2.09921 A29 2.09703 0.00000 0.00004 0.00000 0.00003 2.09706 A30 2.08695 0.00000 -0.00004 0.00000 -0.00004 2.08691 A31 2.09952 0.00000 0.00000 0.00001 0.00000 2.09952 A32 2.09686 0.00000 0.00001 0.00000 0.00001 2.09687 A33 2.08680 0.00000 0.00000 -0.00001 -0.00001 2.08679 A34 2.09971 0.00000 0.00001 0.00000 0.00000 2.09971 A35 2.08624 0.00000 0.00000 0.00000 0.00000 2.08624 A36 2.09723 0.00000 0.00000 0.00001 0.00000 2.09723 A37 2.08890 0.00000 0.00000 0.00000 0.00000 2.08890 A38 2.09708 0.00000 0.00000 0.00000 0.00000 2.09707 A39 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A40 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A41 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A42 2.08981 0.00000 0.00000 0.00000 0.00000 2.08981 A43 2.10353 0.00000 0.00001 0.00000 0.00000 2.10353 A44 2.08103 0.00000 -0.00001 -0.00001 -0.00001 2.08101 A45 2.09861 0.00000 0.00000 0.00001 0.00001 2.09862 A46 2.10278 0.00000 -0.00001 0.00000 -0.00001 2.10277 A47 2.07787 0.00000 0.00001 -0.00002 -0.00001 2.07785 A48 2.10251 0.00000 0.00000 0.00002 0.00002 2.10253 A49 2.09595 0.00000 0.00000 0.00000 0.00000 2.09595 A50 2.08992 0.00000 0.00000 0.00001 0.00000 2.08993 A51 2.09727 0.00000 0.00000 -0.00001 -0.00001 2.09726 A52 2.08993 0.00000 0.00000 0.00000 0.00001 2.08994 A53 2.09680 0.00000 0.00000 0.00000 0.00000 2.09679 A54 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A55 2.09880 0.00000 0.00000 -0.00001 -0.00001 2.09879 A56 2.09720 0.00000 0.00000 0.00001 0.00001 2.09721 A57 2.08718 0.00000 0.00000 0.00000 0.00000 2.08718 A58 2.09906 0.00000 -0.00001 0.00001 0.00000 2.09906 A59 2.09560 0.00000 0.00000 -0.00001 -0.00001 2.09560 A60 2.08852 0.00000 0.00001 0.00000 0.00000 2.08852 D1 -1.57957 -0.00001 -0.00033 -0.00004 -0.00038 -1.57994 D2 1.53795 -0.00001 -0.00036 0.00000 -0.00036 1.53759 D3 2.84958 0.00000 -0.00039 0.00000 -0.00039 2.84919 D4 -0.31609 0.00000 -0.00041 0.00004 -0.00037 -0.31646 D5 0.64060 0.00000 -0.00025 0.00006 -0.00019 0.64042 D6 -2.52506 0.00000 -0.00027 0.00010 -0.00017 -2.52523 D7 -0.16592 0.00000 -0.00064 -0.00006 -0.00071 -0.16663 D8 2.98036 0.00000 -0.00064 -0.00002 -0.00065 2.97971 D9 1.68253 -0.00001 -0.00068 -0.00011 -0.00080 1.68174 D10 -1.45437 -0.00001 -0.00067 -0.00006 -0.00074 -1.45511 D11 -2.39027 0.00000 -0.00076 -0.00003 -0.00079 -2.39106 D12 0.75601 0.00000 -0.00075 0.00001 -0.00074 0.75527 D13 -1.42880 0.00000 0.00145 0.00011 0.00157 -1.42723 D14 1.70424 0.00000 0.00171 0.00010 0.00180 1.70604 D15 3.00134 0.00001 0.00144 0.00011 0.00156 3.00290 D16 -0.14880 0.00001 0.00169 0.00009 0.00179 -0.14701 D17 0.78769 -0.00001 0.00143 -0.00002 0.00141 0.78911 D18 -2.36245 -0.00001 0.00168 -0.00004 0.00164 -2.36081 D19 3.10569 0.00000 -0.00003 0.00007 0.00004 3.10573 D20 -0.04382 0.00000 -0.00002 0.00006 0.00004 -0.04378 D21 -0.01272 0.00000 -0.00001 0.00004 0.00003 -0.01270 D22 3.12095 0.00000 0.00000 0.00002 0.00003 3.12097 D23 -3.11488 0.00000 0.00001 -0.00005 -0.00003 -3.11491 D24 0.02574 0.00000 0.00005 -0.00008 -0.00003 0.02570 D25 0.00239 0.00000 -0.00001 -0.00001 -0.00002 0.00237 D26 -3.14019 0.00000 0.00002 -0.00003 -0.00001 -3.14020 D27 -3.13450 0.00000 0.00002 0.00005 0.00007 -3.13443 D28 0.00886 0.00000 0.00000 0.00009 0.00008 0.00894 D29 0.00235 0.00000 0.00001 0.00000 0.00001 0.00236 D30 -3.13748 0.00000 -0.00001 0.00004 0.00003 -3.13745 D31 3.12115 0.00000 0.00000 -0.00007 -0.00007 3.12108 D32 -0.02751 0.00000 -0.00002 -0.00004 -0.00006 -0.02757 D33 -0.01595 0.00000 0.00000 -0.00002 -0.00002 -0.01596 D34 3.11858 0.00000 -0.00002 0.00001 -0.00001 3.11858 D35 3.11719 0.00000 0.00028 -0.00003 0.00025 3.11744 D36 -0.03047 0.00000 0.00027 0.00003 0.00030 -0.03017 D37 -0.01622 0.00000 0.00004 -0.00002 0.00003 -0.01619 D38 3.11931 0.00000 0.00003 0.00005 0.00008 3.11939 D39 -3.13045 0.00000 -0.00032 0.00002 -0.00029 -3.13075 D40 0.01143 0.00000 -0.00022 -0.00003 -0.00024 0.01119 D41 0.00247 0.00000 -0.00006 0.00001 -0.00006 0.00242 D42 -3.13883 0.00000 0.00004 -0.00005 -0.00001 -3.13883 D43 0.01881 0.00000 0.00003 0.00002 0.00006 0.01887 D44 -3.13628 0.00000 0.00000 0.00001 0.00000 -3.13628 D45 -3.11666 0.00000 0.00004 -0.00004 0.00000 -3.11665 D46 0.01143 0.00000 0.00000 -0.00006 -0.00005 0.01138 D47 -0.00748 0.00000 -0.00009 -0.00002 -0.00011 -0.00759 D48 3.12747 0.00000 -0.00002 -0.00003 -0.00005 3.12742 D49 -3.13551 0.00000 -0.00005 0.00000 -0.00006 -3.13557 D50 -0.00057 0.00000 0.00002 -0.00001 0.00001 -0.00056 D51 -0.00623 0.00000 0.00007 0.00001 0.00008 -0.00615 D52 3.13725 0.00000 0.00001 0.00005 0.00006 3.13731 D53 -3.14117 0.00000 0.00000 0.00002 0.00002 -3.14116 D54 0.00231 0.00000 -0.00006 0.00006 -0.00001 0.00230 D55 0.00871 0.00000 0.00001 0.00000 0.00000 0.00871 D56 -3.13318 0.00000 -0.00009 0.00005 -0.00005 -3.13322 D57 -3.13476 0.00000 0.00007 -0.00004 0.00003 -3.13474 D58 0.00654 0.00000 -0.00003 0.00001 -0.00002 0.00651 D59 0.00931 0.00000 -0.00001 -0.00001 -0.00002 0.00929 D60 -3.13402 0.00000 0.00000 0.00001 0.00001 -3.13401 D61 -3.13404 0.00000 0.00002 -0.00005 -0.00003 -3.13407 D62 0.00582 0.00000 0.00002 -0.00003 -0.00001 0.00581 D63 -0.00744 0.00000 -0.00002 0.00004 0.00002 -0.00741 D64 3.14123 0.00000 0.00001 0.00000 0.00001 3.14124 D65 3.13590 0.00000 -0.00002 0.00002 0.00000 3.13590 D66 0.00139 0.00000 0.00000 -0.00001 -0.00001 0.00137 D67 -0.00613 0.00000 0.00004 -0.00006 -0.00003 -0.00616 D68 -3.13565 0.00000 0.00001 0.00000 0.00000 -3.13565 D69 3.12839 0.00000 0.00001 -0.00003 -0.00002 3.12837 D70 -0.00113 0.00000 -0.00002 0.00004 0.00002 -0.00112 D71 0.01793 0.00000 -0.00003 0.00005 0.00002 0.01795 D72 -3.11653 0.00000 -0.00001 0.00002 0.00001 -3.11652 D73 -3.13569 0.00000 0.00000 -0.00001 -0.00001 -3.13569 D74 0.01304 0.00000 0.00002 -0.00004 -0.00002 0.01302 D75 0.01362 0.00000 0.00004 -0.00005 0.00000 0.01361 D76 -3.13818 0.00000 -0.00001 -0.00001 -0.00001 -3.13819 D77 -3.11994 0.00000 0.00003 -0.00003 0.00000 -3.11995 D78 0.01145 0.00000 -0.00002 0.00000 -0.00001 0.01143 D79 -0.00404 0.00000 -0.00006 0.00003 -0.00003 -0.00407 D80 3.13031 0.00000 -0.00002 0.00000 -0.00002 3.13029 D81 -3.13539 0.00000 -0.00001 -0.00001 -0.00002 -3.13541 D82 -0.00104 0.00000 0.00003 -0.00004 -0.00001 -0.00105 D83 -0.00627 0.00000 0.00004 0.00000 0.00004 -0.00623 D84 3.13675 0.00000 0.00003 0.00000 0.00003 3.13678 D85 -3.14062 0.00000 0.00000 0.00003 0.00003 -3.14059 D86 0.00240 0.00000 -0.00001 0.00003 0.00002 0.00242 D87 0.00708 0.00000 -0.00001 -0.00001 -0.00002 0.00706 D88 -3.13354 0.00000 -0.00004 0.00002 -0.00002 -3.13356 D89 -3.13593 0.00000 0.00001 -0.00001 -0.00001 -3.13594 D90 0.00663 0.00000 -0.00002 0.00001 -0.00001 0.00662 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.006280 0.001800 NO RMS Displacement 0.001194 0.001200 YES Predicted change in Energy=-2.663834D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 23 21:27:02 2014, MaxMem= 1336934400 cpu: 19.8 (Enter /prod/G09/g09d1/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.271809 0.005009 -0.329309 2 6 0 -0.425202 -0.345947 -0.993447 3 6 0 1.460649 -1.276791 0.999817 4 6 0 1.001242 1.563437 0.641931 5 6 0 0.987743 2.784189 -0.067153 6 6 0 0.759531 3.994015 0.602599 7 6 0 0.563932 4.003492 1.995226 8 6 0 0.589306 2.795358 2.708823 9 6 0 0.801530 1.579222 2.037132 10 1 0 1.163656 2.777373 -1.149180 11 1 0 0.746871 4.932695 0.039078 12 1 0 0.398839 4.949501 2.520895 13 1 0 0.441902 2.794234 3.793877 14 1 0 0.811150 0.643474 2.604420 15 6 0 0.397010 -2.089753 1.440887 16 6 0 0.603438 -3.036876 2.458255 17 6 0 1.867650 -3.174210 3.052064 18 6 0 2.932525 -2.364706 2.618162 19 6 0 2.732957 -1.430477 1.592151 20 1 0 -0.595265 -1.988025 0.991271 21 1 0 -0.229928 -3.666880 2.786383 22 1 0 2.025622 -3.912657 3.844686 23 1 0 3.923313 -2.469325 3.072246 24 1 0 3.567220 -0.814779 1.236056 25 6 0 -0.542844 -1.251733 -2.068441 26 6 0 -1.804309 -1.586681 -2.581655 27 6 0 -2.963356 -1.007227 -2.036792 28 6 0 -2.853183 -0.096127 -0.974129 29 6 0 -1.591530 0.231216 -0.450536 30 1 0 -3.947740 -1.260059 -2.443799 31 1 0 -1.517393 0.936835 0.382856 32 46 0 2.871596 0.086088 -1.793546 33 1 0 0.366512 -1.684461 -2.502020 34 1 0 -1.881822 -2.293525 -3.414191 35 1 0 -3.751236 0.362754 -0.547497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.855828 0.000000 3 C 1.856138 2.897586 0.000000 4 C 1.856129 2.890493 2.899316 0.000000 5 C 2.805933 3.556991 4.225355 1.411814 0.000000 6 C 4.128323 4.773492 5.332049 2.442884 1.401544 7 C 4.678934 5.369187 5.447598 2.824272 2.433048 8 C 4.181162 4.960225 4.501371 2.441181 2.804446 9 C 2.880860 3.794147 3.109223 1.409510 2.432002 10 H 2.893076 3.507685 4.598112 2.169815 1.096255 11 H 4.969241 5.504900 6.323781 3.432205 2.164574 12 H 5.773538 6.408698 6.496756 3.919034 3.425401 13 H 5.046701 5.790602 5.041613 3.429648 3.899435 14 H 3.037534 3.930924 2.585347 2.175736 3.427994 15 C 2.878697 3.105298 1.409531 3.788037 5.135997 16 C 4.179748 4.495936 2.441260 4.961870 6.356899 17 C 4.679331 5.442646 2.824459 5.385601 6.782792 18 C 4.130510 5.328549 2.443157 4.802671 6.124068 19 C 2.808484 4.223208 1.411824 3.586820 4.854118 20 H 3.033493 2.581559 2.175479 3.909444 5.138112 21 H 5.044355 5.035260 3.429635 5.785384 7.158330 22 H 5.773957 6.491185 3.919217 6.426087 7.824795 23 H 4.972261 6.320458 3.432465 5.541489 6.787695 24 H 2.896779 4.596729 2.169540 3.548681 4.615693 25 C 2.810150 1.410638 3.664535 4.201844 4.757785 26 C 4.131469 2.442081 4.856225 5.309036 5.763921 27 C 4.677259 2.822780 5.372661 5.431566 5.819408 28 C 4.176312 2.440875 4.888719 4.496931 4.885851 29 C 2.874818 1.410031 3.700460 3.112999 3.649288 30 H 5.771929 3.917575 6.411665 6.479682 6.809067 31 H 3.025745 2.175458 3.761585 2.608308 3.144985 32 Pd 2.170225 3.419896 3.413368 3.407687 3.716057 33 H 2.897334 2.166616 3.691367 4.564663 5.126728 34 H 4.974449 3.431444 5.629328 6.296058 6.724601 35 H 5.040493 3.429815 5.678559 5.044048 5.343407 6 7 8 9 10 6 C 0.000000 7 C 1.406329 0.000000 8 C 2.429390 1.403371 0.000000 9 C 2.809070 2.436245 1.405417 0.000000 10 H 2.170774 3.427875 3.900562 3.423343 0.000000 11 H 1.094913 2.173338 3.423532 3.903970 2.496213 12 H 2.173226 1.094768 2.170697 3.428552 4.332728 13 H 3.424123 2.170792 1.095021 2.166043 4.995500 14 H 3.903341 3.423733 2.165807 1.094318 4.332123 15 C 6.151941 6.120685 5.050639 3.739054 5.566427 16 C 7.273324 7.055687 5.837631 4.639498 6.865341 17 C 7.655799 7.371295 6.114550 4.976124 7.318975 18 C 7.015535 6.822919 5.667906 4.520321 6.615341 19 C 5.856512 5.864738 4.868253 3.603707 5.261520 20 H 6.145839 6.184653 5.218615 3.971160 5.512200 21 H 8.027282 7.751822 6.514421 5.398784 7.678485 22 H 8.638842 8.259688 6.953464 5.909855 8.392746 23 H 7.608117 7.371755 6.242161 5.216103 7.277636 24 H 5.604363 5.728160 4.906130 3.744596 4.936600 25 C 6.028972 6.734666 6.362622 5.165014 4.471116 26 C 6.917869 7.603054 7.274670 6.176288 5.468617 27 C 6.770428 7.335273 7.042864 6.120535 5.669505 28 C 5.680407 6.107423 5.811674 5.023088 4.941926 29 C 4.560179 4.985763 4.616538 3.705718 3.816027 30 H 7.684025 8.231956 7.973752 7.120100 6.641029 31 H 3.818248 4.041786 3.647247 2.920050 3.594821 32 Pd 5.047199 5.918290 5.728902 4.603120 3.251966 33 H 6.483688 7.253758 6.875413 5.607563 4.730072 34 H 7.914828 8.654244 8.336337 7.205239 6.333974 35 H 5.903880 6.192018 5.946553 5.374736 5.508954 11 12 13 14 15 11 H 0.000000 12 H 2.506157 0.000000 13 H 4.331804 2.503500 0.000000 14 H 4.998251 4.326528 2.485341 0.000000 15 C 7.169536 7.121623 5.421430 2.999309 0.000000 16 C 8.329888 7.989243 5.984298 3.689104 1.405237 17 C 8.721016 8.272498 6.181049 3.986388 2.436127 18 C 8.042438 7.741231 5.848091 3.680974 2.808987 19 C 6.844452 6.856734 5.286276 3.003216 2.431907 20 H 7.113674 7.173371 5.639177 3.391908 1.094127 21 H 9.080446 8.643371 6.573614 4.438030 2.165812 22 H 9.713810 9.106959 6.891527 4.875607 3.428353 23 H 8.606962 8.231944 6.351853 4.426505 3.903872 24 H 6.513108 6.701968 5.416183 3.405120 3.423119 25 C 6.659741 7.772005 7.190712 5.221181 3.728403 26 C 7.475227 8.579717 8.055140 6.221703 4.612996 27 C 7.304636 8.219457 7.748780 6.205849 4.955621 28 C 6.267058 6.946164 6.476546 5.174974 4.513381 29 C 5.273684 5.920573 5.359006 3.908399 3.594255 30 H 8.158079 9.060881 8.637989 7.194094 5.886938 31 H 4.605645 4.934029 4.350153 3.231644 3.734248 32 Pd 5.600229 6.955697 6.667590 4.888580 4.617295 33 H 7.098493 8.321068 7.726753 5.629628 3.963800 34 H 8.429315 9.637847 9.123663 7.218154 5.367158 35 H 6.439052 6.904810 6.507075 5.552364 5.213100 16 17 18 19 20 16 C 0.000000 17 C 1.403461 0.000000 18 C 2.429409 1.406245 0.000000 19 C 2.804551 2.433251 1.401896 0.000000 20 H 2.165414 3.423426 3.903070 3.427678 0.000000 21 H 1.095021 2.170977 3.424188 3.899536 2.484845 22 H 2.170667 1.094764 2.173243 3.425705 4.326110 23 H 3.423547 2.173252 1.094897 2.164910 4.997965 24 H 3.900704 3.428314 2.171481 1.096303 4.331593 25 C 4.999167 5.977120 5.939793 4.915562 3.147493 26 C 5.770702 6.909581 7.076794 6.166996 3.793240 27 C 6.086620 7.343765 7.633660 6.767300 3.967240 28 C 5.690122 6.926116 7.178121 6.290568 3.541225 29 C 4.894831 5.985905 6.051676 5.063100 2.827788 30 H 6.921014 8.227226 8.612882 7.807026 4.854765 31 H 4.959393 5.956835 5.974825 5.013186 3.126547 32 Pd 5.742408 5.925992 5.047105 3.712429 4.906757 33 H 5.146794 5.943115 5.767444 4.735694 3.635966 34 H 6.419868 7.526394 7.718309 6.863272 4.599637 35 H 6.289293 7.552406 7.882455 7.059641 4.225414 21 22 23 24 25 21 H 0.000000 22 H 2.503581 0.000000 23 H 4.331890 2.506213 0.000000 24 H 4.995631 4.333396 2.497182 0.000000 25 C 5.431406 6.974425 6.917785 5.291810 0.000000 26 C 5.968395 7.834309 8.096377 6.635064 1.402453 27 C 6.148854 8.241554 8.698633 7.307325 2.433036 28 C 5.811472 7.847906 8.241731 6.828100 2.805461 29 C 5.246595 6.978854 7.079295 5.527332 2.432384 30 H 6.853446 9.069861 9.687238 8.379394 3.425534 31 H 5.350580 6.932157 6.959600 5.445126 3.427599 32 Pd 6.684307 6.963856 5.595729 3.236347 3.677462 33 H 5.679167 6.928072 6.658775 4.997408 1.096436 34 H 6.562163 8.401250 8.706571 7.314612 2.165465 35 H 6.304944 8.422737 8.945498 7.624136 3.900464 26 27 28 29 30 26 C 0.000000 27 C 1.405715 0.000000 28 C 2.430232 1.404099 0.000000 29 C 2.809215 2.435541 1.404660 0.000000 30 H 2.172553 1.094801 2.170881 3.427642 0.000000 31 H 3.903688 3.424162 2.166276 1.094503 4.326998 32 Pd 5.028256 5.941479 5.785994 4.663070 6.981281 33 H 2.174481 3.429739 3.901755 3.422328 4.335468 34 H 1.094876 2.172903 3.424325 3.904080 2.505540 35 H 3.424708 2.171544 1.095028 2.165880 2.503617 31 32 33 34 35 31 H 0.000000 32 Pd 4.972295 0.000000 33 H 4.329296 3.148368 0.000000 34 H 4.998560 5.557340 2.501604 0.000000 35 H 2.487002 6.744708 4.996709 4.332259 0.000000 Symmetry turned off by external request. Stoichiometry C18H15PPd Framework group C1[X(C18H15PPd)] Deg. of freedom 99 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2192672 0.2184963 0.2091189 Leave Link 202 at Thu Jan 23 21:27:03 2014, MaxMem= 1336934400 cpu: 0.0 (Enter /prod/G09/g09d1/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 457 basis functions, 802 primitive gaussians, 479 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1720.4023909232 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0246773743 Hartrees. Nuclear repulsion after empirical dispersion term = 1720.3777135489 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 35 GePol: Total number of spheres = 35 GePol: Number of exposed spheres = 35 (100.00%) GePol: Number of points = 2789 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.32D-09 GePol: Maximum weight of points = 0.21314 GePol: Number of points with low weight = 146 GePol: Fraction of low-weight points (<1% of avg) = 5.23% GePol: Cavity surface area = 314.870 Ang**2 GePol: Cavity volume = 294.680 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0118310400 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1720.3658825090 Hartrees. Leave Link 301 at Thu Jan 23 21:27:03 2014, MaxMem= 1336934400 cpu: 0.7 (Enter /prod/G09/g09d1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10968 LenP2D= 32757. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 1.22D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 474 474 474 474 474 MxSgAt= 35 MxSgA2= 35. Leave Link 302 at Thu Jan 23 21:27:05 2014, MaxMem= 1336934400 cpu: 5.1 (Enter /prod/G09/g09d1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 23 21:27:05 2014, MaxMem= 1336934400 cpu: 0.4 (Enter /prod/G09/g09d1/l401.exe) Initial guess from the checkpoint file: "/cescascratch/mbesora/PBEDTolPdPPh3.chk" B after Tr= 0.000186 0.000043 0.000086 Rot= 1.000000 -0.000008 0.000046 -0.000004 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Jan 23 21:27:06 2014, MaxMem= 1336934400 cpu: 2.5 (Enter /prod/G09/g09d1/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 712691 IEndB= 712691 NGot= 1336934400 MDV= 1336468270 LenX= 1336468270 LenY= 1336238350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 23335563. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 936 80. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 5.67D-13 for 1480 1419. E= -1163.22774474769 DIIS: error= 3.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1163.22774474769 IErMin= 1 ErrMin= 3.60D-04 ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-05 BMatP= 4.27D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.318 Goal= None Shift= 0.000 RMSDP=3.08D-04 MaxDP=1.90D-02 OVMax= 1.74D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.05D-04 CP: 1.00D+00 E= -1163.22777153931 Delta-E= -0.000026791618 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1163.22777153931 IErMin= 2 ErrMin= 2.06D-05 ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-07 BMatP= 4.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-01 0.989D+00 Coeff: 0.111D-01 0.989D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=7.94D-03 DE=-2.68D-05 OVMax= 4.98D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.18D-04 CP: 1.00D+00 9.89D-01 E= -1163.22776948591 Delta-E= 0.000002053397 Rises=F Damp=F DIIS: error= 4.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1163.22777153931 IErMin= 2 ErrMin= 2.06D-05 ErrMax= 4.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 3.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-03 0.717D+00 0.282D+00 Coeff: 0.516D-03 0.717D+00 0.282D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=8.71D-05 MaxDP=7.80D-03 DE= 2.05D-06 OVMax= 3.82D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.89D-05 CP: 1.00D+00 9.80D-01 3.44D-01 E= -1163.22777188042 Delta-E= -0.000002394503 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1163.22777188042 IErMin= 4 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-08 BMatP= 3.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-04 0.471D+00 0.203D+00 0.326D+00 Coeff: 0.154D-04 0.471D+00 0.203D+00 0.326D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=2.26D-03 DE=-2.39D-06 OVMax= 1.01D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 9.86D-01 3.10D-01 5.77D-01 E= -1163.22777193741 Delta-E= -0.000000056991 Rises=F Damp=F DIIS: error= 4.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1163.22777193741 IErMin= 5 ErrMin= 4.01D-06 ErrMax= 4.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 7.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-04 0.238D+00 0.109D+00 0.265D+00 0.388D+00 Coeff: -0.249D-04 0.238D+00 0.109D+00 0.265D+00 0.388D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.96D-06 MaxDP=5.85D-04 DE=-5.70D-08 OVMax= 3.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.23D-06 CP: 1.00D+00 9.90D-01 2.97D-01 5.46D-01 7.36D-01 E= -1163.22777194793 Delta-E= -0.000000010528 Rises=F Damp=F DIIS: error= 6.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1163.22777194793 IErMin= 6 ErrMin= 6.72D-07 ErrMax= 6.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-10 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.867D-05 0.116D+00 0.539D-01 0.144D+00 0.249D+00 0.437D+00 Coeff: -0.867D-05 0.116D+00 0.539D-01 0.144D+00 0.249D+00 0.437D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=1.04D-04 DE=-1.05D-08 OVMax= 6.74D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 9.89D-01 3.01D-01 5.59D-01 7.43D-01 CP: 9.04D-01 E= -1163.22777194846 Delta-E= -0.000000000522 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1163.22777194846 IErMin= 7 ErrMin= 2.81D-07 ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-11 BMatP= 5.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-05 0.394D-01 0.186D-01 0.523D-01 0.972D-01 0.247D+00 Coeff-Com: 0.545D+00 Coeff: -0.287D-05 0.394D-01 0.186D-01 0.523D-01 0.972D-01 0.247D+00 Coeff: 0.545D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.86D-07 MaxDP=4.09D-05 DE=-5.22D-10 OVMax= 2.70D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.99D-07 CP: 1.00D+00 9.89D-01 3.02D-01 5.58D-01 7.44D-01 CP: 9.06D-01 9.14D-01 E= -1163.22777194849 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1163.22777194849 IErMin= 8 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 3.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-05 0.107D-01 0.521D-02 0.156D-01 0.314D-01 0.111D+00 Coeff-Com: 0.391D+00 0.436D+00 Coeff: -0.172D-05 0.107D-01 0.521D-02 0.156D-01 0.314D-01 0.111D+00 Coeff: 0.391D+00 0.436D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=2.26D-05 DE=-3.23D-11 OVMax= 1.27D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 9.89D-01 3.02D-01 5.60D-01 7.45D-01 CP: 9.07D-01 8.90D-01 7.03D-01 E= -1163.22777194845 Delta-E= 0.000000000040 Rises=F Damp=F DIIS: error= 3.89D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1163.22777194849 IErMin= 9 ErrMin= 3.89D-08 ErrMax= 3.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-13 BMatP= 1.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-05 0.303D-02 0.153D-02 0.501D-02 0.109D-01 0.476D-01 Coeff-Com: 0.202D+00 0.290D+00 0.440D+00 Coeff: -0.113D-05 0.303D-02 0.153D-02 0.501D-02 0.109D-01 0.476D-01 Coeff: 0.202D+00 0.290D+00 0.440D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=8.17D-06 DE= 3.96D-11 OVMax= 3.39D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 3.43D-08 CP: 1.00D+00 9.89D-01 3.02D-01 5.59D-01 7.48D-01 CP: 9.11D-01 8.84D-01 6.81D-01 7.32D-01 E= -1163.22777194855 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 1.54D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1163.22777194855 IErMin=10 ErrMin= 1.54D-08 ErrMax= 1.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 9.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-06 0.855D-03 0.457D-03 0.166D-02 0.387D-02 0.197D-01 Coeff-Com: 0.928D-01 0.147D+00 0.293D+00 0.440D+00 Coeff: -0.563D-06 0.855D-03 0.457D-03 0.166D-02 0.387D-02 0.197D-01 Coeff: 0.928D-01 0.147D+00 0.293D+00 0.440D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.53D-08 MaxDP=3.05D-06 DE=-9.87D-11 OVMax= 1.24D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 1.00D+00 9.89D-01 3.02D-01 5.59D-01 7.47D-01 CP: 9.13D-01 8.92D-01 6.68D-01 6.94D-01 8.09D-01 E= -1163.22777194850 Delta-E= 0.000000000051 Rises=F Damp=F DIIS: error= 5.00D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1163.22777194855 IErMin=11 ErrMin= 5.00D-09 ErrMax= 5.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-14 BMatP= 1.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-06 0.629D-04 0.479D-04 0.265D-03 0.768D-03 0.514D-02 Coeff-Com: 0.278D-01 0.494D-01 0.121D+00 0.290D+00 0.506D+00 Coeff: -0.151D-06 0.629D-04 0.479D-04 0.265D-03 0.768D-03 0.514D-02 Coeff: 0.278D-01 0.494D-01 0.121D+00 0.290D+00 0.506D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=8.82D-09 MaxDP=7.19D-07 DE= 5.09D-11 OVMax= 4.54D-08 Error on total polarization charges = 0.05865 SCF Done: E(RPBE-PBE) = -1163.22777195 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0792 KE= 1.077902955064D+03 PE=-6.136773233618D+03 EE= 2.175276624097D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -7.42 (included in total energy above) Leave Link 502 at Thu Jan 23 21:31:22 2014, MaxMem= 1336934400 cpu: 1012.0 (Enter /prod/G09/g09d1/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10968 LenP2D= 32757. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 199 Leave Link 701 at Thu Jan 23 21:31:34 2014, MaxMem= 1336934400 cpu: 43.6 (Enter /prod/G09/g09d1/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jan 23 21:31:34 2014, MaxMem= 1336934400 cpu: 0.1 (Enter /prod/G09/g09d1/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Thu Jan 23 21:33:27 2014, MaxMem= 1336934400 cpu: 448.8 (Enter /prod/G09/g09d1/l716.exe) Dipole =-3.59128393D-01-2.25157185D-02 3.00958416D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000008559 0.000001825 0.000009732 2 6 0.000002176 -0.000001927 -0.000010706 3 6 -0.000000032 0.000003053 -0.000002476 4 6 -0.000007313 -0.000001064 0.000007561 5 6 -0.000006553 0.000002298 0.000006725 6 6 -0.000009248 0.000001372 0.000009354 7 6 -0.000008654 -0.000001348 0.000010026 8 6 -0.000005527 -0.000005807 0.000008811 9 6 -0.000003067 -0.000002225 0.000002725 10 1 -0.000004610 0.000007217 0.000008032 11 1 -0.000008980 0.000001700 0.000012626 12 1 -0.000010434 -0.000004932 0.000012420 13 1 -0.000007808 -0.000007821 0.000006479 14 1 -0.000002806 -0.000002442 0.000002791 15 6 0.000003429 -0.000000587 -0.000004992 16 6 0.000002417 -0.000004735 -0.000007683 17 6 0.000006823 -0.000002598 -0.000007465 18 6 0.000002705 -0.000000254 -0.000002775 19 6 0.000004032 0.000002191 -0.000001738 20 1 0.000003027 -0.000002697 -0.000005969 21 1 0.000006141 -0.000006209 -0.000009467 22 1 0.000005896 -0.000004383 -0.000008555 23 1 0.000003358 0.000000628 -0.000004337 24 1 0.000000303 0.000005176 -0.000001231 25 6 0.000001908 0.000005322 -0.000003408 26 6 0.000005091 0.000003747 -0.000004774 27 6 0.000003825 -0.000000454 -0.000004517 28 6 -0.000000392 -0.000000281 -0.000000920 29 6 0.000000613 0.000000102 0.000001371 30 1 0.000004217 -0.000000704 -0.000005852 31 1 -0.000001237 -0.000004496 0.000002882 32 46 0.000000397 0.000012502 -0.000003951 33 1 0.000005277 0.000007816 -0.000003260 34 1 0.000006301 0.000005835 -0.000006552 35 1 0.000000164 -0.000005821 -0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012626 RMS 0.000005531 Leave Link 716 at Thu Jan 23 21:33:27 2014, MaxMem= 1336934400 cpu: 0.2 (Enter /prod/G09/g09d1/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008141 RMS 0.000001518 Search for a local minimum. Step number 15 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15176D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.15D-08 DEPred=-2.66D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.52D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00198 0.00466 0.01316 0.01401 Eigenvalues --- 0.01436 0.01821 0.01879 0.01935 0.01969 Eigenvalues --- 0.01971 0.01975 0.01981 0.01988 0.01989 Eigenvalues --- 0.01990 0.01991 0.01993 0.01997 0.01998 Eigenvalues --- 0.02000 0.02002 0.02008 0.02008 0.02010 Eigenvalues --- 0.02027 0.02030 0.02092 0.02331 0.02608 Eigenvalues --- 0.05005 0.07424 0.10446 0.14866 0.15805 Eigenvalues --- 0.15898 0.15972 0.15994 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16010 Eigenvalues --- 0.16016 0.16058 0.16127 0.16335 0.19012 Eigenvalues --- 0.21539 0.21833 0.21980 0.21993 0.22008 Eigenvalues --- 0.22038 0.22112 0.22188 0.22316 0.23015 Eigenvalues --- 0.23450 0.23487 0.23646 0.23821 0.26261 Eigenvalues --- 0.28087 0.34466 0.34481 0.34502 0.34609 Eigenvalues --- 0.34611 0.34618 0.34621 0.34623 0.34627 Eigenvalues --- 0.34634 0.34637 0.34693 0.34820 0.34929 Eigenvalues --- 0.36048 0.40334 0.40387 0.40434 0.40517 Eigenvalues --- 0.40703 0.40756 0.43299 0.43715 0.44036 Eigenvalues --- 0.44110 0.44164 0.44350 0.44361 0.44535 Eigenvalues --- 0.44714 0.44800 0.44900 0.45962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.32361451D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.41D-07 SmlDif= 1.00D-05 RMS Error= 0.8592419710D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.53307 -0.54921 0.02205 -0.01746 0.01155 Iteration 1 RMS(Cart)= 0.00082241 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.31D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50701 0.00000 0.00000 0.00002 0.00002 3.50703 R2 3.50759 0.00000 -0.00001 -0.00002 -0.00003 3.50756 R3 3.50757 0.00000 0.00001 0.00000 0.00001 3.50759 R4 4.10113 0.00000 0.00000 0.00001 0.00001 4.10114 R5 2.66572 0.00000 0.00000 0.00000 -0.00001 2.66571 R6 2.66457 0.00000 -0.00001 0.00001 0.00001 2.66458 R7 2.66363 0.00000 0.00000 0.00000 0.00000 2.66363 R8 2.66796 0.00000 0.00000 0.00000 0.00000 2.66796 R9 2.66794 0.00000 0.00001 0.00000 0.00002 2.66796 R10 2.66359 0.00000 -0.00001 0.00000 -0.00001 2.66358 R11 2.64854 0.00000 -0.00002 0.00000 -0.00001 2.64852 R12 2.07162 0.00000 0.00000 0.00000 0.00000 2.07162 R13 2.65758 0.00000 0.00000 0.00001 0.00001 2.65758 R14 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 R15 2.65199 0.00000 -0.00001 0.00001 -0.00001 2.65198 R16 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 R17 2.65585 0.00000 0.00001 0.00000 0.00001 2.65586 R18 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 R19 2.06796 0.00000 0.00000 -0.00001 0.00000 2.06796 R20 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R21 2.06760 0.00000 0.00000 0.00000 0.00000 2.06760 R22 2.65216 0.00000 0.00000 0.00001 0.00001 2.65216 R23 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 R24 2.65742 0.00000 -0.00001 0.00000 0.00000 2.65741 R25 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 R26 2.64920 0.00000 0.00000 0.00000 0.00000 2.64920 R27 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 R28 2.07171 0.00000 0.00001 0.00000 0.00000 2.07172 R29 2.65025 0.00000 0.00000 0.00000 0.00000 2.65025 R30 2.07196 0.00000 0.00000 0.00000 0.00000 2.07197 R31 2.65642 0.00000 0.00000 0.00000 0.00000 2.65641 R32 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R33 2.65336 0.00000 0.00000 0.00001 0.00000 2.65337 R34 2.06887 0.00000 0.00000 0.00000 0.00000 2.06888 R35 2.65442 0.00000 0.00000 0.00000 0.00000 2.65442 R36 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R37 2.06831 0.00000 0.00001 -0.00001 0.00000 2.06832 A1 1.79127 0.00000 0.00003 0.00000 0.00002 1.79130 A2 1.78518 0.00000 -0.00007 0.00002 -0.00005 1.78513 A3 2.02604 0.00000 0.00001 -0.00004 -0.00004 2.02601 A4 1.79256 0.00000 0.00003 -0.00001 0.00002 1.79258 A5 2.01965 0.00001 0.00006 0.00004 0.00010 2.01975 A6 2.01432 0.00000 -0.00006 0.00000 -0.00006 2.01427 A7 2.06055 0.00001 0.00003 0.00002 0.00005 2.06059 A8 2.14264 -0.00001 -0.00004 -0.00002 -0.00005 2.14258 A9 2.07976 0.00000 0.00000 0.00000 0.00000 2.07976 A10 2.14790 0.00000 0.00001 -0.00001 0.00000 2.14789 A11 2.05702 0.00000 0.00000 0.00000 0.00000 2.05701 A12 2.07826 0.00000 0.00000 0.00001 0.00001 2.07827 A13 2.05395 0.00000 -0.00004 -0.00001 -0.00005 2.05390 A14 2.15078 0.00000 0.00006 0.00000 0.00007 2.15084 A15 2.07843 0.00000 -0.00002 0.00000 -0.00002 2.07842 A16 2.10359 0.00000 0.00001 0.00000 0.00001 2.10360 A17 2.08153 0.00000 0.00003 0.00000 0.00003 2.08157 A18 2.09805 0.00000 -0.00004 0.00000 -0.00005 2.09800 A19 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A20 2.08976 0.00000 0.00000 0.00000 0.00000 2.08975 A21 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A22 2.08888 0.00000 -0.00001 0.00000 -0.00001 2.08887 A23 2.09703 0.00000 0.00000 0.00000 0.00000 2.09704 A24 2.09725 0.00000 0.00001 0.00000 0.00001 2.09726 A25 2.09977 0.00000 0.00001 0.00000 0.00001 2.09978 A26 2.09706 0.00000 0.00000 0.00000 0.00000 2.09706 A27 2.08635 0.00000 -0.00001 0.00000 -0.00001 2.08634 A28 2.09921 0.00000 0.00001 0.00000 0.00001 2.09922 A29 2.09706 0.00000 0.00002 0.00000 0.00002 2.09709 A30 2.08691 0.00000 -0.00003 0.00000 -0.00003 2.08688 A31 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A32 2.09687 0.00000 0.00001 0.00000 0.00000 2.09688 A33 2.08679 0.00000 -0.00001 0.00000 0.00000 2.08679 A34 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A35 2.08624 0.00000 0.00000 0.00000 0.00000 2.08624 A36 2.09723 0.00000 0.00000 0.00000 0.00000 2.09724 A37 2.08890 0.00000 0.00000 0.00000 0.00000 2.08891 A38 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A39 2.09719 0.00000 0.00000 0.00000 0.00000 2.09719 A40 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A41 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A42 2.08981 0.00000 0.00000 0.00000 0.00000 2.08981 A43 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 A44 2.08101 0.00000 -0.00001 0.00000 -0.00001 2.08100 A45 2.09862 0.00000 0.00001 0.00001 0.00002 2.09864 A46 2.10277 0.00000 -0.00001 0.00000 -0.00001 2.10277 A47 2.07785 0.00000 -0.00001 0.00000 -0.00001 2.07784 A48 2.10253 0.00000 0.00001 0.00000 0.00002 2.10255 A49 2.09595 0.00000 0.00000 0.00000 0.00000 2.09595 A50 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A51 2.09726 0.00000 0.00000 0.00000 -0.00001 2.09726 A52 2.08994 0.00000 0.00001 0.00000 0.00001 2.08994 A53 2.09679 0.00000 0.00000 0.00000 -0.00001 2.09678 A54 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A55 2.09879 0.00000 -0.00001 0.00000 -0.00001 2.09878 A56 2.09721 0.00000 0.00001 0.00000 0.00001 2.09722 A57 2.08718 0.00000 0.00000 0.00000 0.00000 2.08718 A58 2.09906 0.00000 0.00000 0.00000 0.00000 2.09907 A59 2.09560 0.00000 -0.00001 0.00000 -0.00001 2.09559 A60 2.08852 0.00000 0.00000 0.00000 0.00000 2.08853 D1 -1.57994 0.00000 -0.00036 -0.00001 -0.00037 -1.58032 D2 1.53759 0.00000 -0.00035 -0.00001 -0.00037 1.53722 D3 2.84919 0.00000 -0.00038 -0.00001 -0.00038 2.84880 D4 -0.31646 0.00000 -0.00037 -0.00001 -0.00038 -0.31684 D5 0.64042 0.00000 -0.00025 0.00000 -0.00025 0.64017 D6 -2.52523 0.00000 -0.00025 0.00000 -0.00024 -2.52548 D7 -0.16663 0.00000 -0.00040 0.00005 -0.00036 -0.16699 D8 2.97971 0.00000 -0.00038 0.00005 -0.00033 2.97938 D9 1.68174 0.00000 -0.00046 0.00006 -0.00040 1.68134 D10 -1.45511 0.00000 -0.00043 0.00006 -0.00037 -1.45548 D11 -2.39106 0.00000 -0.00048 0.00008 -0.00039 -2.39146 D12 0.75527 0.00000 -0.00045 0.00008 -0.00036 0.75491 D13 -1.42723 0.00000 0.00102 0.00006 0.00108 -1.42615 D14 1.70604 0.00000 0.00118 0.00009 0.00127 1.70732 D15 3.00290 0.00000 0.00101 0.00006 0.00106 3.00396 D16 -0.14701 0.00000 0.00117 0.00009 0.00126 -0.14576 D17 0.78911 0.00000 0.00094 0.00002 0.00096 0.79006 D18 -2.36081 0.00000 0.00110 0.00005 0.00115 -2.35965 D19 3.10573 0.00000 0.00003 0.00003 0.00006 3.10579 D20 -0.04378 0.00000 0.00003 0.00002 0.00005 -0.04374 D21 -0.01270 0.00000 0.00002 0.00004 0.00006 -0.01264 D22 3.12097 0.00000 0.00002 0.00002 0.00004 3.12102 D23 -3.11491 0.00000 -0.00002 -0.00004 -0.00007 -3.11498 D24 0.02570 0.00000 -0.00002 -0.00004 -0.00006 0.02564 D25 0.00237 0.00000 -0.00002 -0.00004 -0.00006 0.00231 D26 -3.14020 0.00000 -0.00001 -0.00004 -0.00005 -3.14025 D27 -3.13443 0.00000 0.00003 0.00000 0.00003 -3.13440 D28 0.00894 0.00000 0.00004 0.00000 0.00004 0.00898 D29 0.00236 0.00000 0.00001 0.00000 0.00001 0.00237 D30 -3.13745 0.00000 0.00002 -0.00001 0.00001 -3.13744 D31 3.12108 0.00000 -0.00003 0.00000 -0.00004 3.12104 D32 -0.02757 0.00000 -0.00003 -0.00001 -0.00004 -0.02761 D33 -0.01596 0.00000 -0.00001 0.00000 -0.00001 -0.01598 D34 3.11858 0.00000 -0.00001 -0.00001 -0.00001 3.11856 D35 3.11744 0.00000 0.00017 0.00002 0.00019 3.11763 D36 -0.03017 0.00000 0.00020 0.00002 0.00022 -0.02995 D37 -0.01619 0.00000 0.00002 -0.00001 0.00001 -0.01618 D38 3.11939 0.00000 0.00004 -0.00002 0.00003 3.11942 D39 -3.13075 0.00000 -0.00020 -0.00001 -0.00021 -3.13096 D40 0.01119 0.00000 -0.00016 -0.00004 -0.00020 0.01099 D41 0.00242 0.00000 -0.00004 0.00002 -0.00001 0.00240 D42 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13884 D43 0.01887 0.00000 0.00004 -0.00002 0.00002 0.01889 D44 -3.13628 0.00000 0.00000 0.00000 0.00000 -3.13627 D45 -3.11665 0.00000 0.00001 -0.00001 0.00000 -3.11665 D46 0.01138 0.00000 -0.00003 0.00001 -0.00002 0.01137 D47 -0.00759 0.00000 -0.00007 0.00003 -0.00004 -0.00763 D48 3.12742 0.00000 -0.00003 0.00001 -0.00002 3.12739 D49 -3.13557 0.00000 -0.00003 0.00001 -0.00002 -3.13559 D50 -0.00056 0.00000 0.00001 -0.00001 -0.00001 -0.00057 D51 -0.00615 0.00000 0.00005 -0.00002 0.00003 -0.00611 D52 3.13731 0.00000 0.00003 -0.00001 0.00002 3.13733 D53 -3.14116 0.00000 0.00001 0.00001 0.00002 -3.14114 D54 0.00230 0.00000 0.00000 0.00001 0.00001 0.00231 D55 0.00871 0.00000 0.00000 -0.00001 -0.00001 0.00870 D56 -3.13322 0.00000 -0.00003 0.00002 -0.00002 -3.13324 D57 -3.13474 0.00000 0.00002 -0.00001 0.00000 -3.13473 D58 0.00651 0.00000 -0.00002 0.00001 0.00000 0.00651 D59 0.00929 0.00000 -0.00001 0.00001 0.00000 0.00929 D60 -3.13401 0.00000 0.00001 0.00000 0.00000 -3.13401 D61 -3.13407 0.00000 -0.00002 0.00001 -0.00001 -3.13408 D62 0.00581 0.00000 -0.00001 0.00001 0.00000 0.00581 D63 -0.00741 0.00000 0.00001 -0.00001 0.00000 -0.00741 D64 3.14124 0.00000 0.00001 -0.00001 0.00000 3.14124 D65 3.13590 0.00000 0.00000 0.00000 -0.00001 3.13590 D66 0.00137 0.00000 -0.00001 0.00000 -0.00001 0.00136 D67 -0.00616 0.00000 -0.00002 0.00001 0.00000 -0.00616 D68 -3.13565 0.00000 0.00000 0.00001 0.00001 -3.13563 D69 3.12837 0.00000 -0.00001 0.00001 0.00000 3.12837 D70 -0.00112 0.00000 0.00001 0.00000 0.00001 -0.00110 D71 0.01795 0.00000 0.00001 0.00000 0.00001 0.01796 D72 -3.11652 0.00000 0.00001 0.00000 0.00001 -3.11650 D73 -3.13569 0.00000 -0.00001 0.00000 0.00000 -3.13570 D74 0.01302 0.00000 -0.00001 0.00001 0.00000 0.01302 D75 0.01361 0.00000 0.00000 -0.00002 -0.00001 0.01360 D76 -3.13819 0.00000 -0.00001 -0.00001 -0.00002 -3.13822 D77 -3.11995 0.00000 0.00000 0.00000 0.00000 -3.11995 D78 0.01143 0.00000 -0.00001 0.00000 -0.00001 0.01142 D79 -0.00407 0.00000 -0.00003 0.00000 -0.00003 -0.00410 D80 3.13029 0.00000 -0.00002 0.00000 -0.00002 3.13027 D81 -3.13541 0.00000 -0.00002 0.00000 -0.00002 -3.13543 D82 -0.00105 0.00000 -0.00001 0.00000 -0.00001 -0.00105 D83 -0.00623 0.00000 0.00003 -0.00001 0.00003 -0.00620 D84 3.13678 0.00000 0.00003 0.00001 0.00004 3.13682 D85 -3.14059 0.00000 0.00002 -0.00001 0.00002 -3.14058 D86 0.00242 0.00000 0.00001 0.00002 0.00003 0.00245 D87 0.00706 0.00000 -0.00001 0.00003 0.00002 0.00708 D88 -3.13356 0.00000 -0.00001 0.00003 0.00001 -3.13355 D89 -3.13594 0.00000 0.00000 0.00001 0.00000 -3.13594 D90 0.00662 0.00000 0.00000 0.00000 0.00000 0.00662 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004311 0.001800 NO RMS Displacement 0.000822 0.001200 YES Predicted change in Energy=-6.898477D-09 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 23 21:33:29 2014, MaxMem= 1336934400 cpu: 3.7 (Enter /prod/G09/g09d1/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.271916 0.004898 -0.329138 2 6 0 -0.425021 -0.346014 -0.993518 3 6 0 1.460576 -1.276884 1.000010 4 6 0 1.001167 1.563344 0.642037 5 6 0 0.986457 2.783938 -0.067313 6 6 0 0.758281 3.993811 0.602354 7 6 0 0.563951 4.003532 1.995162 8 6 0 0.590511 2.795573 2.709004 9 6 0 0.802694 1.579372 2.037406 10 1 0 1.161375 2.776996 -1.149498 11 1 0 0.744673 4.932348 0.038618 12 1 0 0.398910 4.949589 2.520759 13 1 0 0.444082 2.794625 3.794190 14 1 0 0.813253 0.643781 2.604930 15 6 0 0.396774 -2.089543 1.441241 16 6 0 0.603063 -3.036646 2.458652 17 6 0 1.867305 -3.174260 3.052341 18 6 0 2.932342 -2.365062 2.618277 19 6 0 2.732908 -1.430855 1.592216 20 1 0 -0.595521 -1.987598 0.991716 21 1 0 -0.230429 -3.666418 2.786904 22 1 0 2.025169 -3.912691 3.845000 23 1 0 3.923153 -2.469910 3.072262 24 1 0 3.567284 -0.815395 1.235973 25 6 0 -0.542557 -1.251430 -2.068829 26 6 0 -1.803978 -1.586234 -2.582247 27 6 0 -2.963080 -1.007012 -2.037255 28 6 0 -2.853019 -0.096311 -0.974236 29 6 0 -1.591410 0.230879 -0.450444 30 1 0 -3.947424 -1.259721 -2.444435 31 1 0 -1.517348 0.936174 0.383233 32 46 0 2.871823 0.086160 -1.793240 33 1 0 0.366851 -1.683967 -2.502491 34 1 0 -1.881419 -2.292775 -3.415047 35 1 0 -3.751118 0.362360 -0.547475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.855839 0.000000 3 C 1.856122 2.897611 0.000000 4 C 1.856135 2.890449 2.899327 0.000000 5 C 2.805905 3.556223 4.225428 1.411823 0.000000 6 C 4.128307 4.772953 5.332126 2.442895 1.401538 7 C 4.678958 5.369247 5.447665 2.824291 2.433047 8 C 4.181206 4.960800 4.501398 2.441184 2.804433 9 C 2.880914 3.794851 3.109212 1.409505 2.431992 10 H 2.893050 3.506304 4.598243 2.169842 1.096252 11 H 4.969204 5.504052 6.323871 3.432213 2.164565 12 H 5.773562 6.408776 6.496828 3.919052 3.425400 13 H 5.046753 5.791467 5.041615 3.429645 3.899421 14 H 3.037646 3.932154 2.585295 2.175743 3.427995 15 C 2.878679 3.105365 1.409530 3.787822 5.135589 16 C 4.179728 4.495991 2.441256 4.961702 6.356626 17 C 4.679309 5.442675 2.824452 5.385597 6.782939 18 C 4.130494 5.328556 2.443157 4.802847 6.124628 19 C 2.808467 4.223200 1.411823 3.587060 4.854752 20 H 3.033482 2.581670 2.175481 3.909076 5.137290 21 H 5.044335 5.035329 3.429630 5.785127 7.157825 22 H 5.773934 6.491215 3.919211 6.426081 7.824957 23 H 4.972248 6.320452 3.432466 5.541763 6.788522 24 H 2.896751 4.596679 2.169532 3.549101 4.616755 25 C 2.810196 1.410634 3.664828 4.201765 4.756906 26 C 4.131504 2.442074 4.856498 5.308925 5.762796 27 C 4.677266 2.822773 5.372759 5.431444 5.818145 28 C 4.176301 2.440880 4.888609 4.496837 4.884662 29 C 2.874790 1.410034 3.700241 3.112946 3.648328 30 H 5.771937 3.917569 6.411783 6.479549 6.807722 31 H 3.025680 2.175459 3.761127 2.608302 3.144243 32 Pd 2.170230 3.419870 3.413466 3.407638 3.716375 33 H 2.897391 2.166606 3.691810 4.564585 5.126030 34 H 4.974501 3.431440 5.629715 6.295942 6.723470 35 H 5.040469 3.429820 5.678344 5.043958 5.342211 6 7 8 9 10 6 C 0.000000 7 C 1.406333 0.000000 8 C 2.429382 1.403368 0.000000 9 C 2.809067 2.436253 1.405421 0.000000 10 H 2.170739 3.427855 3.900547 3.423347 0.000000 11 H 1.094913 2.173343 3.423526 3.903967 2.496157 12 H 2.173232 1.094767 2.170699 3.428561 4.332701 13 H 3.424118 2.170789 1.095020 2.166040 4.995484 14 H 3.903336 3.423725 2.165792 1.094316 4.332150 15 C 6.151553 6.120484 5.050654 3.739134 5.565944 16 C 7.273050 7.055526 5.837603 4.639496 6.865048 17 C 7.655953 7.371367 6.114490 4.975993 7.319237 18 C 7.016107 6.823235 5.667853 4.520108 6.616133 19 C 5.857131 5.865092 4.868242 3.603525 5.262387 20 H 6.145049 6.184247 5.218665 3.971366 5.511155 21 H 8.026762 7.751517 6.514394 5.398834 7.677888 22 H 8.639012 8.259760 6.953383 5.909704 8.393036 23 H 7.608978 7.372234 6.242097 5.215830 7.278784 24 H 5.605393 5.728737 4.906128 3.744351 4.938030 25 C 6.028262 6.734612 6.363157 5.165686 4.469538 26 C 6.916917 7.602975 7.275379 6.177135 5.466613 27 C 6.769364 7.335249 7.043765 6.121544 5.667270 28 C 5.679456 6.107513 5.812671 5.024156 4.939835 29 C 4.559505 4.985928 4.617417 3.706692 3.814343 30 H 7.682849 8.231911 7.974722 7.121164 6.638657 31 H 3.817806 4.042128 3.648239 2.921059 3.593528 32 Pd 5.047342 5.918113 5.728482 4.602698 3.252789 33 H 6.483088 7.253645 6.875753 5.608031 4.728852 34 H 7.913828 8.654113 8.337009 7.206055 6.331973 35 H 5.902899 6.192169 5.947682 5.375866 5.506858 11 12 13 14 15 11 H 0.000000 12 H 2.506167 0.000000 13 H 4.331804 2.503505 0.000000 14 H 4.998246 4.326517 2.485308 0.000000 15 C 7.169053 7.121428 5.421595 2.999780 0.000000 16 C 8.329554 7.989085 5.984367 3.689325 1.405235 17 C 8.721234 8.272587 6.180897 3.986055 2.436127 18 C 8.043179 7.741570 5.847784 3.680197 2.808991 19 C 6.845224 6.857099 5.286028 3.002462 2.431910 20 H 7.112676 7.172965 5.639529 3.392824 1.094127 21 H 9.079795 8.643060 6.573786 4.438491 2.165809 22 H 9.714057 9.107049 6.891335 4.875238 3.428352 23 H 8.608086 8.232461 6.351413 4.425488 3.903877 24 H 6.514395 6.702560 5.415820 3.404104 3.423116 25 C 6.658634 7.771957 7.191593 5.222458 3.728990 26 C 7.473718 8.579648 8.056341 6.223316 4.613576 27 C 7.302922 8.219462 7.750286 6.207712 4.955847 28 C 6.265515 6.946304 6.478138 5.176844 4.513164 29 C 5.272597 5.920781 5.360311 3.910012 3.593842 30 H 8.156166 9.060867 8.639646 7.196072 5.887201 31 H 4.604878 4.934426 4.351514 3.233130 3.733391 32 Pd 5.600536 6.955489 6.667014 4.888000 4.617512 33 H 7.097577 8.320945 7.727350 5.630580 3.964645 34 H 8.427726 9.637714 9.124839 7.219746 5.367960 35 H 6.437425 6.905032 6.508891 5.554308 5.212660 16 17 18 19 20 16 C 0.000000 17 C 1.403464 0.000000 18 C 2.429413 1.406243 0.000000 19 C 2.804553 2.433248 1.401898 0.000000 20 H 2.165412 3.423427 3.903076 3.427682 0.000000 21 H 1.095021 2.170981 3.424191 3.899537 2.484841 22 H 2.170668 1.094765 2.173239 3.425703 4.326110 23 H 3.423551 2.173251 1.094897 2.164914 4.997971 24 H 3.900706 3.428318 2.171493 1.096304 4.331590 25 C 4.999753 5.977549 5.940040 4.915702 3.148283 26 C 5.771326 6.910045 7.077058 6.167140 3.794031 27 C 6.086869 7.343947 7.633759 6.767347 3.967562 28 C 5.689885 6.925933 7.178007 6.290490 3.540936 29 C 4.894412 5.985581 6.051470 5.062958 2.827235 30 H 6.921319 8.227459 8.613015 7.807092 4.855120 31 H 4.958509 5.956147 5.974389 5.012898 3.125453 32 Pd 5.742628 5.926133 5.047141 3.712404 4.907028 33 H 5.147667 5.943778 5.767834 4.735918 3.637009 34 H 6.420773 7.527088 7.718712 6.863498 4.600676 35 H 6.288794 7.552021 7.882224 7.059497 4.224831 21 22 23 24 25 21 H 0.000000 22 H 2.503585 0.000000 23 H 4.331893 2.506209 0.000000 24 H 4.995632 4.333403 2.497202 0.000000 25 C 5.432103 6.974877 6.917953 5.291752 0.000000 26 C 5.969171 7.834811 8.096566 6.635017 1.402453 27 C 6.149174 8.241755 8.698703 7.307284 2.433037 28 C 5.811180 7.847707 8.241639 6.828060 2.805471 29 C 5.246105 6.978513 7.079132 5.527279 2.432386 30 H 6.853843 9.070122 9.687336 8.379360 3.425532 31 H 5.349547 6.931432 6.959263 5.445057 3.427599 32 Pd 6.684574 6.964006 5.595703 3.236140 3.677375 33 H 5.680190 6.928772 6.659044 4.997330 1.096437 34 H 6.563296 8.402014 8.706871 7.314575 2.165468 35 H 6.304315 8.422315 8.945316 7.624094 3.900474 26 27 28 29 30 26 C 0.000000 27 C 1.405714 0.000000 28 C 2.430238 1.404100 0.000000 29 C 2.809211 2.435533 1.404660 0.000000 30 H 2.172548 1.094802 2.170882 3.427637 0.000000 31 H 3.903686 3.424160 2.166279 1.094506 4.327000 32 Pd 5.028175 5.941435 5.786007 4.663099 6.981230 33 H 2.174491 3.429745 3.901766 3.422326 4.335473 34 H 1.094876 2.172898 3.424327 3.904076 2.505527 35 H 3.424714 2.171550 1.095028 2.165881 2.503625 31 32 33 34 35 31 H 0.000000 32 Pd 4.972361 0.000000 33 H 4.329289 3.148217 0.000000 34 H 4.998558 5.557238 2.501624 0.000000 35 H 2.487008 6.744743 4.996720 4.332261 0.000000 Symmetry turned off by external request. Stoichiometry C18H15PPd Framework group C1[X(C18H15PPd)] Deg. of freedom 99 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2192798 0.2184883 0.2091129 Leave Link 202 at Thu Jan 23 21:33:29 2014, MaxMem= 1336934400 cpu: 0.0 (Enter /prod/G09/g09d1/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 457 basis functions, 802 primitive gaussians, 479 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1720.4001153531 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0246773317 Hartrees. Nuclear repulsion after empirical dispersion term = 1720.3754380214 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 35 GePol: Total number of spheres = 35 GePol: Number of exposed spheres = 35 (100.00%) GePol: Number of points = 2787 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.18D-10 GePol: Maximum weight of points = 0.21314 GePol: Number of points with low weight = 145 GePol: Fraction of low-weight points (<1% of avg) = 5.20% GePol: Cavity surface area = 314.872 Ang**2 GePol: Cavity volume = 294.682 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0118311215 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1720.3636068999 Hartrees. Leave Link 301 at Thu Jan 23 21:33:30 2014, MaxMem= 1336934400 cpu: 0.6 (Enter /prod/G09/g09d1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10968 LenP2D= 32756. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 1.22D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 474 475 475 475 475 MxSgAt= 35 MxSgA2= 35. Leave Link 302 at Thu Jan 23 21:33:31 2014, MaxMem= 1336934400 cpu: 4.9 (Enter /prod/G09/g09d1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 23 21:33:32 2014, MaxMem= 1336934400 cpu: 0.4 (Enter /prod/G09/g09d1/l401.exe) Initial guess from the checkpoint file: "/cescascratch/mbesora/PBEDTolPdPPh3.chk" B after Tr= 0.000108 0.000009 0.000056 Rot= 1.000000 -0.000002 0.000029 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Jan 23 21:33:33 2014, MaxMem= 1336934400 cpu: 2.5 (Enter /prod/G09/g09d1/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 712691 IEndB= 712691 NGot= 1336934400 MDV= 1336468270 LenX= 1336468270 LenY= 1336238350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 23302107. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 1368. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 2778 743. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-13 for 1456 1419. E= -1163.22775914065 DIIS: error= 2.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1163.22775914065 IErMin= 1 ErrMin= 2.27D-04 ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 2.01D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.318 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=1.38D-02 OVMax= 1.20D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.06D-04 CP: 1.00D+00 E= -1163.22777176424 Delta-E= -0.000012623584 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1163.22777176424 IErMin= 2 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 2.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-01 0.989D+00 Coeff: 0.109D-01 0.989D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=8.06D-05 MaxDP=5.29D-03 DE=-1.26D-05 OVMax= 3.41D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.02D-05 CP: 1.00D+00 9.84D-01 E= -1163.22777080764 Delta-E= 0.000000956592 Rises=F Damp=F DIIS: error= 3.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1163.22777176424 IErMin= 2 ErrMin= 1.52D-05 ErrMax= 3.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-03 0.717D+00 0.282D+00 Coeff: 0.499D-03 0.717D+00 0.282D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.90D-05 MaxDP=5.14D-03 DE= 9.57D-07 OVMax= 2.64D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.99D-05 CP: 1.00D+00 9.78D-01 3.47D-01 E= -1163.22777192447 Delta-E= -0.000001116824 Rises=F Damp=F DIIS: error= 7.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1163.22777192447 IErMin= 4 ErrMin= 7.11D-06 ErrMax= 7.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-04 0.469D+00 0.202D+00 0.329D+00 Coeff: 0.144D-04 0.469D+00 0.202D+00 0.329D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=1.60D-03 DE=-1.12D-06 OVMax= 6.86D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.67D-06 CP: 1.00D+00 9.84D-01 3.15D-01 5.86D-01 E= -1163.22777194995 Delta-E= -0.000000025482 Rises=F Damp=F DIIS: error= 2.82D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1163.22777194995 IErMin= 5 ErrMin= 2.82D-06 ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-09 BMatP= 3.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-04 0.237D+00 0.108D+00 0.268D+00 0.386D+00 Coeff: -0.246D-04 0.237D+00 0.108D+00 0.268D+00 0.386D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.72D-06 MaxDP=4.01D-04 DE=-2.55D-08 OVMax= 2.09D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.54D-06 CP: 1.00D+00 9.88D-01 3.01D-01 5.54D-01 7.32D-01 E= -1163.22777195489 Delta-E= -0.000000004936 Rises=F Damp=F DIIS: error= 4.55D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1163.22777195489 IErMin= 6 ErrMin= 4.55D-07 ErrMax= 4.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-10 BMatP= 5.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-05 0.116D+00 0.541D-01 0.147D+00 0.248D+00 0.435D+00 Coeff: -0.855D-05 0.116D+00 0.541D-01 0.147D+00 0.248D+00 0.435D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=7.22D-05 DE=-4.94D-09 OVMax= 4.67D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.74D-07 CP: 1.00D+00 9.87D-01 3.05D-01 5.66D-01 7.40D-01 CP: 9.07D-01 E= -1163.22777195519 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1163.22777195519 IErMin= 7 ErrMin= 2.06D-07 ErrMax= 2.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 2.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-05 0.395D-01 0.187D-01 0.532D-01 0.972D-01 0.248D+00 Coeff-Com: 0.543D+00 Coeff: -0.279D-05 0.395D-01 0.187D-01 0.532D-01 0.972D-01 0.248D+00 Coeff: 0.543D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=2.78D-05 DE=-3.06D-10 OVMax= 1.86D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.05D-07 CP: 1.00D+00 9.87D-01 3.06D-01 5.65D-01 7.42D-01 CP: 9.05D-01 9.07D-01 E= -1163.22777195515 Delta-E= 0.000000000047 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1163.22777195519 IErMin= 8 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-12 BMatP= 1.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-05 0.110D-01 0.536D-02 0.162D-01 0.321D-01 0.113D+00 Coeff-Com: 0.390D+00 0.432D+00 Coeff: -0.173D-05 0.110D-01 0.536D-02 0.162D-01 0.321D-01 0.113D+00 Coeff: 0.390D+00 0.432D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.52D-05 DE= 4.68D-11 OVMax= 8.65D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 7.50D-08 CP: 1.00D+00 9.87D-01 3.06D-01 5.67D-01 7.42D-01 CP: 9.07D-01 8.86D-01 7.14D-01 E= -1163.22777195529 Delta-E= -0.000000000143 Rises=F Damp=F DIIS: error= 2.81D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1163.22777195529 IErMin= 9 ErrMin= 2.81D-08 ErrMax= 2.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-13 BMatP= 5.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-05 0.308D-02 0.156D-02 0.514D-02 0.110D-01 0.484D-01 Coeff-Com: 0.202D+00 0.289D+00 0.440D+00 Coeff: -0.114D-05 0.308D-02 0.156D-02 0.514D-02 0.110D-01 0.484D-01 Coeff: 0.202D+00 0.289D+00 0.440D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=7.37D-08 MaxDP=5.80D-06 DE=-1.43D-10 OVMax= 2.44D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 9.87D-01 3.06D-01 5.67D-01 7.45D-01 CP: 9.11D-01 8.79D-01 6.92D-01 7.44D-01 E= -1163.22777195533 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 1.02D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1163.22777195533 IErMin=10 ErrMin= 1.02D-08 ErrMax= 1.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-14 BMatP= 4.72D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-06 0.868D-03 0.466D-03 0.170D-02 0.394D-02 0.202D-01 Coeff-Com: 0.928D-01 0.147D+00 0.293D+00 0.440D+00 Coeff: -0.573D-06 0.868D-03 0.466D-03 0.170D-02 0.394D-02 0.202D-01 Coeff: 0.928D-01 0.147D+00 0.293D+00 0.440D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=2.23D-06 DE=-4.14D-11 OVMax= 8.41D-08 Cycle 11 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 9.87D-01 3.06D-01 5.67D-01 7.45D-01 CP: 9.13D-01 8.87D-01 6.79D-01 7.03D-01 8.08D-01 E= -1163.22777195530 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 3.16D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1163.22777195533 IErMin=11 ErrMin= 3.16D-09 ErrMax= 3.16D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-15 BMatP= 5.04D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-06 0.603D-04 0.471D-04 0.262D-03 0.770D-03 0.518D-02 Coeff-Com: 0.274D-01 0.486D-01 0.119D+00 0.287D+00 0.512D+00 Coeff: -0.151D-06 0.603D-04 0.471D-04 0.262D-03 0.770D-03 0.518D-02 Coeff: 0.274D-01 0.486D-01 0.119D+00 0.287D+00 0.512D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.87D-09 MaxDP=4.91D-07 DE= 2.73D-11 OVMax= 3.17D-08 Error on total polarization charges = 0.05865 SCF Done: E(RPBE-PBE) = -1163.22777196 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0792 KE= 1.077902942227D+03 PE=-6.136768666846D+03 EE= 2.175274345763D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -7.42 (included in total energy above) Leave Link 502 at Thu Jan 23 21:39:32 2014, MaxMem= 1336934400 cpu: 1323.8 (Enter /prod/G09/g09d1/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10968 LenP2D= 32756. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 199 Leave Link 701 at Thu Jan 23 21:39:44 2014, MaxMem= 1336934400 cpu: 43.9 (Enter /prod/G09/g09d1/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jan 23 21:39:45 2014, MaxMem= 1336934400 cpu: 0.1 (Enter /prod/G09/g09d1/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Thu Jan 23 21:41:56 2014, MaxMem= 1336934400 cpu: 524.3 (Enter /prod/G09/g09d1/l716.exe) Dipole =-3.59152017D-01-2.27260749D-02 3.00776692D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000117 0.000004558 0.000005537 2 6 0.000002338 -0.000001585 -0.000006299 3 6 0.000003695 0.000002134 -0.000002633 4 6 -0.000003309 0.000001553 0.000005508 5 6 -0.000004816 0.000002312 0.000006604 6 6 -0.000008124 0.000001385 0.000010164 7 6 -0.000008403 -0.000002617 0.000010452 8 6 -0.000006808 -0.000004427 0.000007370 9 6 -0.000003870 -0.000003879 0.000003897 10 1 -0.000004725 0.000006153 0.000007584 11 1 -0.000009427 0.000001952 0.000012496 12 1 -0.000010918 -0.000004914 0.000012496 13 1 -0.000007203 -0.000007716 0.000006909 14 1 -0.000002797 -0.000003443 0.000001708 15 6 0.000001952 -0.000002549 -0.000004963 16 6 0.000003884 -0.000003716 -0.000007500 17 6 0.000005839 -0.000003268 -0.000007372 18 6 0.000003020 -0.000000142 -0.000003267 19 6 0.000002647 0.000002211 -0.000002221 20 1 0.000004122 -0.000002763 -0.000005416 21 1 0.000006348 -0.000006605 -0.000009212 22 1 0.000005814 -0.000004589 -0.000008771 23 1 0.000003251 0.000000864 -0.000004100 24 1 0.000000695 0.000004770 -0.000000606 25 6 0.000004706 0.000006699 -0.000001994 26 6 0.000003617 0.000003672 -0.000005115 27 6 0.000003497 -0.000000750 -0.000005038 28 6 0.000001276 -0.000001442 -0.000000395 29 6 -0.000000773 0.000000820 0.000000263 30 1 0.000004239 -0.000000693 -0.000005517 31 1 -0.000001675 -0.000003453 0.000001436 32 46 0.000000652 0.000011518 -0.000000063 33 1 0.000004691 0.000007757 -0.000004037 34 1 0.000006569 0.000005658 -0.000006503 35 1 -0.000000119 -0.000005467 -0.000001403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012496 RMS 0.000005244 Leave Link 716 at Thu Jan 23 21:41:58 2014, MaxMem= 1336934400 cpu: 2.4 (Enter /prod/G09/g09d1/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002823 RMS 0.000000503 Search for a local minimum. Step number 16 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .50336D-06 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -6.81D-09 DEPred=-6.90D-09 R= 9.87D-01 Trust test= 9.87D-01 RLast= 3.08D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00198 0.00471 0.01304 0.01401 Eigenvalues --- 0.01436 0.01795 0.01864 0.01934 0.01967 Eigenvalues --- 0.01970 0.01974 0.01980 0.01986 0.01989 Eigenvalues --- 0.01990 0.01992 0.01994 0.01996 0.01999 Eigenvalues --- 0.02001 0.02002 0.02008 0.02009 0.02010 Eigenvalues --- 0.02031 0.02032 0.02093 0.02318 0.02629 Eigenvalues --- 0.04303 0.07412 0.10674 0.14872 0.15670 Eigenvalues --- 0.15827 0.15972 0.15988 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16017 0.16055 0.16123 0.16290 0.18786 Eigenvalues --- 0.20992 0.21747 0.21978 0.21992 0.22007 Eigenvalues --- 0.22030 0.22097 0.22176 0.22285 0.22987 Eigenvalues --- 0.23362 0.23468 0.23644 0.23728 0.26292 Eigenvalues --- 0.28200 0.34466 0.34482 0.34501 0.34609 Eigenvalues --- 0.34611 0.34618 0.34621 0.34623 0.34627 Eigenvalues --- 0.34634 0.34637 0.34694 0.34825 0.34924 Eigenvalues --- 0.36190 0.40352 0.40390 0.40432 0.40521 Eigenvalues --- 0.40707 0.40783 0.43372 0.43761 0.44054 Eigenvalues --- 0.44117 0.44169 0.44359 0.44365 0.44521 Eigenvalues --- 0.44716 0.44797 0.44932 0.46152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.15481144D-10. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.34D-07 SmlDif= 1.00D-05 RMS Error= 0.1559888927D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.19710 -0.17443 -0.01826 -0.03211 0.02770 Iteration 1 RMS(Cart)= 0.00008785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.96D-04 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50703 0.00000 0.00001 0.00000 0.00001 3.50703 R2 3.50756 0.00000 0.00000 0.00000 0.00000 3.50756 R3 3.50759 0.00000 0.00001 -0.00001 0.00000 3.50759 R4 4.10114 0.00000 0.00001 0.00000 0.00001 4.10115 R5 2.66571 0.00000 0.00000 0.00000 0.00000 2.66571 R6 2.66458 0.00000 0.00000 0.00000 0.00000 2.66458 R7 2.66363 0.00000 0.00000 0.00000 0.00000 2.66363 R8 2.66796 0.00000 0.00000 0.00000 0.00000 2.66796 R9 2.66796 0.00000 0.00000 0.00000 0.00000 2.66796 R10 2.66358 0.00000 0.00000 0.00000 0.00000 2.66358 R11 2.64852 0.00000 0.00000 0.00000 0.00000 2.64852 R12 2.07162 0.00000 0.00000 0.00000 0.00000 2.07162 R13 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R14 2.06909 0.00000 0.00000 0.00000 0.00000 2.06908 R15 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R16 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 R17 2.65586 0.00000 0.00000 0.00000 0.00000 2.65586 R18 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 R19 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R20 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R21 2.06760 0.00000 0.00000 0.00000 0.00000 2.06760 R22 2.65216 0.00000 0.00000 0.00000 0.00000 2.65216 R23 2.06929 0.00000 0.00000 0.00000 0.00000 2.06929 R24 2.65741 0.00000 0.00000 0.00000 0.00000 2.65741 R25 2.06881 0.00000 0.00000 0.00000 0.00000 2.06880 R26 2.64920 0.00000 0.00000 0.00000 0.00000 2.64920 R27 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 R28 2.07172 0.00000 0.00000 0.00000 0.00000 2.07171 R29 2.65025 0.00000 0.00000 0.00000 0.00000 2.65025 R30 2.07197 0.00000 0.00000 0.00000 0.00000 2.07196 R31 2.65641 0.00000 0.00000 0.00000 0.00000 2.65641 R32 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R33 2.65337 0.00000 0.00000 0.00000 0.00000 2.65337 R34 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R35 2.65442 0.00000 0.00000 0.00000 0.00000 2.65442 R36 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 R37 2.06832 0.00000 0.00000 0.00000 0.00000 2.06831 A1 1.79130 0.00000 0.00000 0.00000 0.00000 1.79130 A2 1.78513 0.00000 0.00000 0.00000 0.00000 1.78513 A3 2.02601 0.00000 -0.00003 -0.00001 -0.00004 2.02597 A4 1.79258 0.00000 -0.00001 0.00001 0.00000 1.79258 A5 2.01975 0.00000 0.00002 0.00001 0.00003 2.01977 A6 2.01427 0.00000 0.00001 -0.00001 0.00001 2.01428 A7 2.06059 0.00000 0.00001 0.00000 0.00001 2.06060 A8 2.14258 0.00000 -0.00001 -0.00001 -0.00001 2.14257 A9 2.07976 0.00000 0.00000 0.00000 0.00000 2.07976 A10 2.14789 0.00000 0.00000 0.00000 0.00000 2.14789 A11 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 A12 2.07827 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00002 0.00003 -1.45545 D11 -2.39146 0.00000 0.00003 0.00002 0.00005 -2.39141 D12 0.75491 0.00000 0.00003 0.00002 0.00005 0.75496 D13 -1.42615 0.00000 -0.00011 -0.00001 -0.00012 -1.42627 D14 1.70732 0.00000 -0.00012 -0.00002 -0.00013 1.70718 D15 3.00396 0.00000 -0.00011 -0.00001 -0.00013 3.00383 D16 -0.14576 0.00000 -0.00012 -0.00002 -0.00014 -0.14589 D17 0.79006 0.00000 -0.00014 -0.00003 -0.00016 0.78990 D18 -2.35965 0.00000 -0.00014 -0.00003 -0.00018 -2.35983 D19 3.10579 0.00000 0.00002 -0.00001 0.00001 3.10580 D20 -0.04374 0.00000 0.00002 0.00000 0.00001 -0.04372 D21 -0.01264 0.00000 0.00001 -0.00001 -0.00001 -0.01265 D22 3.12102 0.00000 0.00001 -0.00001 0.00000 3.12102 D23 -3.11498 0.00000 -0.00002 0.00001 -0.00001 -3.11499 D24 0.02564 0.00000 -0.00002 0.00000 -0.00002 0.02562 D25 0.00231 0.00000 -0.00001 0.00002 0.00001 0.00232 D26 -3.14025 0.00000 -0.00001 0.00001 -0.00001 -3.14026 D27 -3.13440 0.00000 0.00000 0.00000 0.00001 -3.13439 D28 0.00898 0.00000 0.00001 0.00000 0.00001 0.00899 D29 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D30 -3.13744 0.00000 0.00001 0.00000 0.00000 -3.13744 D31 3.12104 0.00000 -0.00001 0.00000 -0.00001 3.12103 D32 -0.02761 0.00000 -0.00001 0.00000 -0.00001 -0.02761 D33 -0.01598 0.00000 0.00000 0.00000 0.00000 -0.01598 D34 3.11856 0.00000 0.00000 0.00000 0.00000 3.11856 D35 3.11763 0.00000 -0.00001 0.00000 -0.00001 3.11763 D36 -0.02995 0.00000 -0.00001 0.00000 -0.00001 -0.02996 D37 -0.01618 0.00000 0.00000 0.00001 0.00001 -0.01618 D38 3.11942 0.00000 0.00000 0.00000 0.00000 3.11942 D39 -3.13096 0.00000 0.00001 -0.00001 0.00000 -3.13095 D40 0.01099 0.00000 0.00000 0.00000 0.00000 0.01099 D41 0.00240 0.00000 0.00001 -0.00002 -0.00001 0.00239 D42 -3.13884 0.00000 0.00000 -0.00001 -0.00001 -3.13885 D43 0.01889 0.00000 0.00000 0.00000 0.00000 0.01889 D44 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13628 D45 -3.11665 0.00000 0.00000 0.00001 0.00001 -3.11665 D46 0.01137 0.00000 0.00000 0.00000 0.00000 0.01137 D47 -0.00763 0.00000 0.00001 -0.00001 -0.00001 -0.00764 D48 3.12739 0.00000 0.00000 0.00000 0.00000 3.12739 D49 -3.13559 0.00000 0.00001 -0.00001 0.00000 -3.13559 D50 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00056 D51 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00611 D52 3.13733 0.00000 0.00000 0.00000 0.00001 3.13734 D53 -3.14114 0.00000 0.00000 -0.00001 0.00000 -3.14114 D54 0.00231 0.00000 0.00001 -0.00001 0.00000 0.00231 D55 0.00870 0.00000 0.00000 0.00001 0.00000 0.00871 D56 -3.13324 0.00000 0.00001 0.00000 0.00000 -3.13324 D57 -3.13473 0.00000 -0.00001 0.00001 0.00000 -3.13473 D58 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D59 0.00929 0.00000 0.00000 0.00000 0.00000 0.00929 D60 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D61 -3.13408 0.00000 -0.00001 0.00000 0.00000 -3.13408 D62 0.00581 0.00000 -0.00001 0.00001 0.00000 0.00581 D63 -0.00741 0.00000 0.00000 0.00000 0.00000 -0.00741 D64 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D65 3.13590 0.00000 0.00000 0.00000 0.00000 3.13590 D66 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 D67 -0.00616 0.00000 -0.00001 0.00000 0.00000 -0.00617 D68 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13564 D69 3.12837 0.00000 0.00000 0.00000 0.00000 3.12837 D70 -0.00110 0.00000 0.00001 0.00000 0.00000 -0.00110 D71 0.01796 0.00000 0.00001 0.00000 0.00001 0.01797 D72 -3.11650 0.00000 0.00000 0.00000 0.00000 -3.11650 D73 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D74 0.01302 0.00000 0.00000 0.00000 0.00000 0.01302 D75 0.01360 0.00000 0.00000 0.00001 0.00000 0.01360 D76 -3.13822 0.00000 0.00000 0.00001 0.00001 -3.13821 D77 -3.11995 0.00000 0.00000 0.00000 0.00000 -3.11995 D78 0.01142 0.00000 0.00000 0.00000 0.00000 0.01142 D79 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00411 D80 3.13027 0.00000 0.00000 0.00000 -0.00001 3.13027 D81 -3.13543 0.00000 0.00000 0.00000 -0.00001 -3.13543 D82 -0.00105 0.00000 -0.00001 0.00000 -0.00001 -0.00106 D83 -0.00620 0.00000 0.00000 0.00001 0.00001 -0.00620 D84 3.13682 0.00000 0.00000 0.00000 0.00000 3.13683 D85 -3.14058 0.00000 0.00000 0.00000 0.00001 -3.14057 D86 0.00245 0.00000 0.00001 0.00000 0.00001 0.00245 D87 0.00708 0.00000 0.00001 -0.00001 -0.00001 0.00707 D88 -3.13355 0.00000 0.00001 0.00000 0.00001 -3.13354 D89 -3.13594 0.00000 0.00000 -0.00001 -0.00001 -3.13594 D90 0.00662 0.00000 0.00000 0.00000 0.00001 0.00663 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000496 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-2.117464D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8558 -DE/DX = 0.0 ! ! R2 R(1,3) 1.8561 -DE/DX = 0.0 ! ! R3 R(1,4) 1.8561 -DE/DX = 0.0 ! ! R4 R(1,32) 2.1702 -DE/DX = 0.0 ! ! R5 R(2,25) 1.4106 -DE/DX = 0.0 ! ! R6 R(2,29) 1.41 -DE/DX = 0.0 ! ! R7 R(3,15) 1.4095 -DE/DX = 0.0 ! ! R8 R(3,19) 1.4118 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4118 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4095 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4015 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0963 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4063 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0949 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4034 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0948 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4054 -DE/DX = 0.0 ! ! R18 R(8,13) 1.095 -DE/DX = 0.0 ! ! R19 R(9,14) 1.0943 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4052 -DE/DX = 0.0 ! ! R21 R(15,20) 1.0941 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4035 -DE/DX = 0.0 ! ! R23 R(16,21) 1.095 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4062 -DE/DX = 0.0 ! ! R25 R(17,22) 1.0948 -DE/DX = 0.0 ! ! R26 R(18,19) 1.4019 -DE/DX = 0.0 ! ! R27 R(18,23) 1.0949 -DE/DX = 0.0 ! ! R28 R(19,24) 1.0963 -DE/DX = 0.0 ! ! R29 R(25,26) 1.4025 -DE/DX = 0.0 ! ! R30 R(25,33) 1.0964 -DE/DX = 0.0 ! ! R31 R(26,27) 1.4057 -DE/DX = 0.0 ! ! R32 R(26,34) 1.0949 -DE/DX = 0.0 ! ! R33 R(27,28) 1.4041 -DE/DX = 0.0 ! ! R34 R(27,30) 1.0948 -DE/DX = 0.0 ! ! R35 R(28,29) 1.4047 -DE/DX = 0.0 ! ! R36 R(28,35) 1.095 -DE/DX = 0.0 ! ! R37 R(29,31) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,3) 102.6338 -DE/DX = 0.0 ! ! A2 A(2,1,4) 102.2802 -DE/DX = 0.0 ! ! A3 A(2,1,32) 116.0816 -DE/DX = 0.0 ! ! A4 A(3,1,4) 102.7071 -DE/DX = 0.0 ! ! A5 A(3,1,32) 115.723 -DE/DX = 0.0 ! ! A6 A(4,1,32) 115.4091 -DE/DX = 0.0 ! ! A7 A(1,2,25) 118.0633 -DE/DX = 0.0 ! ! A8 A(1,2,29) 122.761 -DE/DX = 0.0 ! ! A9 A(25,2,29) 119.1616 -DE/DX = 0.0 ! ! A10 A(1,3,15) 123.0653 -DE/DX = 0.0 ! ! A11 A(1,3,19) 117.8581 -DE/DX = 0.0 ! ! A12 A(15,3,19) 119.076 -DE/DX = 0.0 ! ! A13 A(1,4,5) 117.6797 -DE/DX = 0.0 ! ! A14 A(1,4,9) 123.2343 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.0844 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.5274 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.265 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2067 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.111 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.7339 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.1505 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.6834 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.1514 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.1641 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.3084 -DE/DX = 0.0 ! ! A26 A(7,8,13) 120.1529 -DE/DX = 0.0 ! ! A27 A(9,8,13) 119.5386 -DE/DX = 0.0 ! ! A28 A(4,9,8) 120.2762 -DE/DX = 0.0 ! ! A29 A(4,9,14) 120.1542 -DE/DX = 0.0 ! ! A30 A(8,9,14) 119.5696 -DE/DX = 0.0 ! ! A31 A(3,15,16) 120.2935 -DE/DX = 0.0 ! ! A32 A(3,15,20) 120.1422 -DE/DX = 0.0 ! ! A33 A(16,15,20) 119.5642 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.3045 -DE/DX = 0.0 ! ! A35 A(15,16,21) 119.5327 -DE/DX = 0.0 ! ! A36 A(17,16,21) 120.1628 -DE/DX = 0.0 ! ! A37 A(16,17,18) 119.6855 -DE/DX = 0.0 ! ! A38 A(16,17,22) 120.1534 -DE/DX = 0.0 ! ! A39 A(18,17,22) 120.1599 -DE/DX = 0.0 ! ! A40 A(17,18,19) 120.1083 -DE/DX = 0.0 ! ! A41 A(17,18,23) 120.1507 -DE/DX = 0.0 ! ! A42 A(19,18,23) 119.7374 -DE/DX = 0.0 ! ! A43 A(3,19,18) 120.5232 -DE/DX = 0.0 ! ! A44 A(3,19,24) 119.2326 -DE/DX = 0.0 ! ! A45 A(18,19,24) 120.243 -DE/DX = 0.0 ! ! A46 A(2,25,26) 120.4797 -DE/DX = 0.0 ! ! A47 A(2,25,33) 119.0516 -DE/DX = 0.0 ! ! A48 A(26,25,33) 120.4671 -DE/DX = 0.0 ! ! A49 A(25,26,27) 120.0892 -DE/DX = 0.0 ! ! A50 A(25,26,34) 119.7443 -DE/DX = 0.0 ! ! A51 A(27,26,34) 120.1639 -DE/DX = 0.0 ! ! A52 A(26,27,28) 119.7449 -DE/DX = 0.0 ! ! A53 A(26,27,30) 120.1369 -DE/DX = 0.0 ! ! A54 A(28,27,30) 120.1169 -DE/DX = 0.0 ! ! A55 A(27,28,29) 120.2514 -DE/DX = 0.0 ! ! A56 A(27,28,35) 120.1618 -DE/DX = 0.0 ! ! A57 A(29,28,35) 119.5867 -DE/DX = 0.0 ! ! A58 A(2,29,28) 120.2678 -DE/DX = 0.0 ! ! A59 A(2,29,31) 120.0685 -DE/DX = 0.0 ! ! A60 A(28,29,31) 119.6637 -DE/DX = 0.0 ! ! D1 D(3,1,2,25) -90.5455 -DE/DX = 0.0 ! ! D2 D(3,1,2,29) 88.0765 -DE/DX = 0.0 ! ! D3 D(4,1,2,25) 163.2245 -DE/DX = 0.0 ! ! D4 D(4,1,2,29) -18.1536 -DE/DX = 0.0 ! ! D5 D(32,1,2,25) 36.6789 -DE/DX = 0.0 ! ! D6 D(32,1,2,29) -144.6992 -DE/DX = 0.0 ! ! D7 D(2,1,3,15) -9.5678 -DE/DX = 0.0 ! ! D8 D(2,1,3,19) 170.7057 -DE/DX = 0.0 ! ! D9 D(4,1,3,15) 96.3338 -DE/DX = 0.0 ! ! D10 D(4,1,3,19) -83.3927 -DE/DX = 0.0 ! ! D11 D(32,1,3,15) -137.0204 -DE/DX = 0.0 ! ! D12 D(32,1,3,19) 43.2531 -DE/DX = 0.0 ! ! D13 D(2,1,4,5) -81.7125 -DE/DX = 0.0 ! ! D14 D(2,1,4,9) 97.822 -DE/DX = 0.0 ! ! D15 D(3,1,4,5) 172.1142 -DE/DX = 0.0 ! ! D16 D(3,1,4,9) -8.3513 -DE/DX = 0.0 ! ! D17 D(32,1,4,5) 45.2673 -DE/DX = 0.0 ! ! D18 D(32,1,4,9) -135.1982 -DE/DX = 0.0 ! ! D19 D(1,2,25,26) 177.9487 -DE/DX = 0.0 ! ! D20 D(1,2,25,33) -2.5058 -DE/DX = 0.0 ! ! D21 D(29,2,25,26) -0.7242 -DE/DX = 0.0 ! ! D22 D(29,2,25,33) 178.8212 -DE/DX = 0.0 ! ! D23 D(1,2,29,28) -178.4752 -DE/DX = 0.0 ! ! D24 D(1,2,29,31) 1.4693 -DE/DX = 0.0 ! ! D25 D(25,2,29,28) 0.1322 -DE/DX = 0.0 ! ! D26 D(25,2,29,31) -179.9233 -DE/DX = 0.0 ! ! D27 D(1,3,15,16) -179.5878 -DE/DX = 0.0 ! ! D28 D(1,3,15,20) 0.5145 -DE/DX = 0.0 ! ! D29 D(19,3,15,16) 0.1356 -DE/DX = 0.0 ! ! D30 D(19,3,15,20) -179.7622 -DE/DX = 0.0 ! ! D31 D(1,3,19,18) 178.8224 -DE/DX = 0.0 ! ! D32 D(1,3,19,24) -1.5818 -DE/DX = 0.0 ! ! D33 D(15,3,19,18) -0.9153 -DE/DX = 0.0 ! ! D34 D(15,3,19,24) 178.6805 -DE/DX = 0.0 ! ! D35 D(1,4,5,6) 178.6271 -DE/DX = 0.0 ! ! D36 D(1,4,5,10) -1.7161 -DE/DX = 0.0 ! ! D37 D(9,4,5,6) -0.9273 -DE/DX = 0.0 ! ! D38 D(9,4,5,10) 178.7295 -DE/DX = 0.0 ! ! D39 D(1,4,9,8) -179.3907 -DE/DX = 0.0 ! ! D40 D(1,4,9,14) 0.6295 -DE/DX = 0.0 ! ! D41 D(5,4,9,8) 0.1376 -DE/DX = 0.0 ! ! D42 D(5,4,9,14) -179.8422 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) 1.0824 -DE/DX = 0.0 ! ! D44 D(4,5,6,11) -179.6952 -DE/DX = 0.0 ! ! D45 D(10,5,6,7) -178.5711 -DE/DX = 0.0 ! ! D46 D(10,5,6,11) 0.6512 -DE/DX = 0.0 ! ! D47 D(5,6,7,8) -0.4372 -DE/DX = 0.0 ! ! D48 D(5,6,7,12) 179.1865 -DE/DX = 0.0 ! ! D49 D(11,6,7,8) -179.6563 -DE/DX = 0.0 ! ! D50 D(11,6,7,12) -0.0326 -DE/DX = 0.0 ! ! D51 D(6,7,8,9) -0.3503 -DE/DX = 0.0 ! ! D52 D(6,7,8,13) 179.7559 -DE/DX = 0.0 ! ! D53 D(12,7,8,9) -179.974 -DE/DX = 0.0 ! ! D54 D(12,7,8,13) 0.1322 -DE/DX = 0.0 ! ! D55 D(7,8,9,4) 0.4986 -DE/DX = 0.0 ! ! D56 D(7,8,9,14) -179.5215 -DE/DX = 0.0 ! ! D57 D(13,8,9,4) -179.607 -DE/DX = 0.0 ! ! D58 D(13,8,9,14) 0.373 -DE/DX = 0.0 ! ! D59 D(3,15,16,17) 0.5322 -DE/DX = 0.0 ! ! D60 D(3,15,16,21) -179.5654 -DE/DX = 0.0 ! ! D61 D(20,15,16,17) -179.5694 -DE/DX = 0.0 ! ! D62 D(20,15,16,21) 0.3329 -DE/DX = 0.0 ! ! D63 D(15,16,17,18) -0.4247 -DE/DX = 0.0 ! ! D64 D(15,16,17,22) 179.9798 -DE/DX = 0.0 ! ! D65 D(21,16,17,18) 179.6736 -DE/DX = 0.0 ! ! D66 D(21,16,17,22) 0.0781 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) -0.3531 -DE/DX = 0.0 ! ! D68 D(16,17,18,23) -179.6587 -DE/DX = 0.0 ! ! D69 D(22,17,18,19) 179.2424 -DE/DX = 0.0 ! ! D70 D(22,17,18,23) -0.0632 -DE/DX = 0.0 ! ! D71 D(17,18,19,3) 1.0292 -DE/DX = 0.0 ! ! D72 D(17,18,19,24) -178.5625 -DE/DX = 0.0 ! ! D73 D(23,18,19,3) -179.6623 -DE/DX = 0.0 ! ! D74 D(23,18,19,24) 0.7459 -DE/DX = 0.0 ! ! D75 D(2,25,26,27) 0.7792 -DE/DX = 0.0 ! ! D76 D(2,25,26,34) -179.8066 -DE/DX = 0.0 ! ! D77 D(33,25,26,27) -178.7597 -DE/DX = 0.0 ! ! D78 D(33,25,26,34) 0.6545 -DE/DX = 0.0 ! ! D79 D(25,26,27,28) -0.2351 -DE/DX = 0.0 ! ! D80 D(25,26,27,30) 179.3513 -DE/DX = 0.0 ! ! D81 D(34,26,27,28) -179.6468 -DE/DX = 0.0 ! ! D82 D(34,26,27,30) -0.0604 -DE/DX = 0.0 ! ! D83 D(26,27,28,29) -0.3554 -DE/DX = 0.0 ! ! D84 D(26,27,28,35) 179.7268 -DE/DX = 0.0 ! ! D85 D(30,27,28,29) -179.9419 -DE/DX = 0.0 ! ! D86 D(30,27,28,35) 0.1403 -DE/DX = 0.0 ! ! D87 D(27,28,29,2) 0.4058 -DE/DX = 0.0 ! ! D88 D(27,28,29,31) -179.539 -DE/DX = 0.0 ! ! D89 D(35,28,29,2) -179.6759 -DE/DX = 0.0 ! ! D90 D(35,28,29,31) 0.3794 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 14 0.076 Angstoms. Leave Link 103 at Thu Jan 23 21:42:02 2014, MaxMem= 1336934400 cpu: 11.6 (Enter /prod/G09/g09d1/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.271916 0.004898 -0.329138 2 6 0 -0.425021 -0.346014 -0.993518 3 6 0 1.460576 -1.276884 1.000010 4 6 0 1.001167 1.563344 0.642037 5 6 0 0.986457 2.783938 -0.067313 6 6 0 0.758281 3.993811 0.602354 7 6 0 0.563951 4.003532 1.995162 8 6 0 0.590511 2.795573 2.709004 9 6 0 0.802694 1.579372 2.037406 10 1 0 1.161375 2.776996 -1.149498 11 1 0 0.744673 4.932348 0.038618 12 1 0 0.398910 4.949589 2.520759 13 1 0 0.444082 2.794625 3.794190 14 1 0 0.813253 0.643781 2.604930 15 6 0 0.396774 -2.089543 1.441241 16 6 0 0.603063 -3.036646 2.458652 17 6 0 1.867305 -3.174260 3.052341 18 6 0 2.932342 -2.365062 2.618277 19 6 0 2.732908 -1.430855 1.592216 20 1 0 -0.595521 -1.987598 0.991716 21 1 0 -0.230429 -3.666418 2.786904 22 1 0 2.025169 -3.912691 3.845000 23 1 0 3.923153 -2.469910 3.072262 24 1 0 3.567284 -0.815395 1.235973 25 6 0 -0.542557 -1.251430 -2.068829 26 6 0 -1.803978 -1.586234 -2.582247 27 6 0 -2.963080 -1.007012 -2.037255 28 6 0 -2.853019 -0.096311 -0.974236 29 6 0 -1.591410 0.230879 -0.450444 30 1 0 -3.947424 -1.259721 -2.444435 31 1 0 -1.517348 0.936174 0.383233 32 46 0 2.871823 0.086160 -1.793240 33 1 0 0.366851 -1.683967 -2.502491 34 1 0 -1.881419 -2.292775 -3.415047 35 1 0 -3.751118 0.362360 -0.547475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.855839 0.000000 3 C 1.856122 2.897611 0.000000 4 C 1.856135 2.890449 2.899327 0.000000 5 C 2.805905 3.556223 4.225428 1.411823 0.000000 6 C 4.128307 4.772953 5.332126 2.442895 1.401538 7 C 4.678958 5.369247 5.447665 2.824291 2.433047 8 C 4.181206 4.960800 4.501398 2.441184 2.804433 9 C 2.880914 3.794851 3.109212 1.409505 2.431992 10 H 2.893050 3.506304 4.598243 2.169842 1.096252 11 H 4.969204 5.504052 6.323871 3.432213 2.164565 12 H 5.773562 6.408776 6.496828 3.919052 3.425400 13 H 5.046753 5.791467 5.041615 3.429645 3.899421 14 H 3.037646 3.932154 2.585295 2.175743 3.427995 15 C 2.878679 3.105365 1.409530 3.787822 5.135589 16 C 4.179728 4.495991 2.441256 4.961702 6.356626 17 C 4.679309 5.442675 2.824452 5.385597 6.782939 18 C 4.130494 5.328556 2.443157 4.802847 6.124628 19 C 2.808467 4.223200 1.411823 3.587060 4.854752 20 H 3.033482 2.581670 2.175481 3.909076 5.137290 21 H 5.044335 5.035329 3.429630 5.785127 7.157825 22 H 5.773934 6.491215 3.919211 6.426081 7.824957 23 H 4.972248 6.320452 3.432466 5.541763 6.788522 24 H 2.896751 4.596679 2.169532 3.549101 4.616755 25 C 2.810196 1.410634 3.664828 4.201765 4.756906 26 C 4.131504 2.442074 4.856498 5.308925 5.762796 27 C 4.677266 2.822773 5.372759 5.431444 5.818145 28 C 4.176301 2.440880 4.888609 4.496837 4.884662 29 C 2.874790 1.410034 3.700241 3.112946 3.648328 30 H 5.771937 3.917569 6.411783 6.479549 6.807722 31 H 3.025680 2.175459 3.761127 2.608302 3.144243 32 Pd 2.170230 3.419870 3.413466 3.407638 3.716375 33 H 2.897391 2.166606 3.691810 4.564585 5.126030 34 H 4.974501 3.431440 5.629715 6.295942 6.723470 35 H 5.040469 3.429820 5.678344 5.043958 5.342211 6 7 8 9 10 6 C 0.000000 7 C 1.406333 0.000000 8 C 2.429382 1.403368 0.000000 9 C 2.809067 2.436253 1.405421 0.000000 10 H 2.170739 3.427855 3.900547 3.423347 0.000000 11 H 1.094913 2.173343 3.423526 3.903967 2.496157 12 H 2.173232 1.094767 2.170699 3.428561 4.332701 13 H 3.424118 2.170789 1.095020 2.166040 4.995484 14 H 3.903336 3.423725 2.165792 1.094316 4.332150 15 C 6.151553 6.120484 5.050654 3.739134 5.565944 16 C 7.273050 7.055526 5.837603 4.639496 6.865048 17 C 7.655953 7.371367 6.114490 4.975993 7.319237 18 C 7.016107 6.823235 5.667853 4.520108 6.616133 19 C 5.857131 5.865092 4.868242 3.603525 5.262387 20 H 6.145049 6.184247 5.218665 3.971366 5.511155 21 H 8.026762 7.751517 6.514394 5.398834 7.677888 22 H 8.639012 8.259760 6.953383 5.909704 8.393036 23 H 7.608978 7.372234 6.242097 5.215830 7.278784 24 H 5.605393 5.728737 4.906128 3.744351 4.938030 25 C 6.028262 6.734612 6.363157 5.165686 4.469538 26 C 6.916917 7.602975 7.275379 6.177135 5.466613 27 C 6.769364 7.335249 7.043765 6.121544 5.667270 28 C 5.679456 6.107513 5.812671 5.024156 4.939835 29 C 4.559505 4.985928 4.617417 3.706692 3.814343 30 H 7.682849 8.231911 7.974722 7.121164 6.638657 31 H 3.817806 4.042128 3.648239 2.921059 3.593528 32 Pd 5.047342 5.918113 5.728482 4.602698 3.252789 33 H 6.483088 7.253645 6.875753 5.608031 4.728852 34 H 7.913828 8.654113 8.337009 7.206055 6.331973 35 H 5.902899 6.192169 5.947682 5.375866 5.506858 11 12 13 14 15 11 H 0.000000 12 H 2.506167 0.000000 13 H 4.331804 2.503505 0.000000 14 H 4.998246 4.326517 2.485308 0.000000 15 C 7.169053 7.121428 5.421595 2.999780 0.000000 16 C 8.329554 7.989085 5.984367 3.689325 1.405235 17 C 8.721234 8.272587 6.180897 3.986055 2.436127 18 C 8.043179 7.741570 5.847784 3.680197 2.808991 19 C 6.845224 6.857099 5.286028 3.002462 2.431910 20 H 7.112676 7.172965 5.639529 3.392824 1.094127 21 H 9.079795 8.643060 6.573786 4.438491 2.165809 22 H 9.714057 9.107049 6.891335 4.875238 3.428352 23 H 8.608086 8.232461 6.351413 4.425488 3.903877 24 H 6.514395 6.702560 5.415820 3.404104 3.423116 25 C 6.658634 7.771957 7.191593 5.222458 3.728990 26 C 7.473718 8.579648 8.056341 6.223316 4.613576 27 C 7.302922 8.219462 7.750286 6.207712 4.955847 28 C 6.265515 6.946304 6.478138 5.176844 4.513164 29 C 5.272597 5.920781 5.360311 3.910012 3.593842 30 H 8.156166 9.060867 8.639646 7.196072 5.887201 31 H 4.604878 4.934426 4.351514 3.233130 3.733391 32 Pd 5.600536 6.955489 6.667014 4.888000 4.617512 33 H 7.097577 8.320945 7.727350 5.630580 3.964645 34 H 8.427726 9.637714 9.124839 7.219746 5.367960 35 H 6.437425 6.905032 6.508891 5.554308 5.212660 16 17 18 19 20 16 C 0.000000 17 C 1.403464 0.000000 18 C 2.429413 1.406243 0.000000 19 C 2.804553 2.433248 1.401898 0.000000 20 H 2.165412 3.423427 3.903076 3.427682 0.000000 21 H 1.095021 2.170981 3.424191 3.899537 2.484841 22 H 2.170668 1.094765 2.173239 3.425703 4.326110 23 H 3.423551 2.173251 1.094897 2.164914 4.997971 24 H 3.900706 3.428318 2.171493 1.096304 4.331590 25 C 4.999753 5.977549 5.940040 4.915702 3.148283 26 C 5.771326 6.910045 7.077058 6.167140 3.794031 27 C 6.086869 7.343947 7.633759 6.767347 3.967562 28 C 5.689885 6.925933 7.178007 6.290490 3.540936 29 C 4.894412 5.985581 6.051470 5.062958 2.827235 30 H 6.921319 8.227459 8.613015 7.807092 4.855120 31 H 4.958509 5.956147 5.974389 5.012898 3.125453 32 Pd 5.742628 5.926133 5.047141 3.712404 4.907028 33 H 5.147667 5.943778 5.767834 4.735918 3.637009 34 H 6.420773 7.527088 7.718712 6.863498 4.600676 35 H 6.288794 7.552021 7.882224 7.059497 4.224831 21 22 23 24 25 21 H 0.000000 22 H 2.503585 0.000000 23 H 4.331893 2.506209 0.000000 24 H 4.995632 4.333403 2.497202 0.000000 25 C 5.432103 6.974877 6.917953 5.291752 0.000000 26 C 5.969171 7.834811 8.096566 6.635017 1.402453 27 C 6.149174 8.241755 8.698703 7.307284 2.433037 28 C 5.811180 7.847707 8.241639 6.828060 2.805471 29 C 5.246105 6.978513 7.079132 5.527279 2.432386 30 H 6.853843 9.070122 9.687336 8.379360 3.425532 31 H 5.349547 6.931432 6.959263 5.445057 3.427599 32 Pd 6.684574 6.964006 5.595703 3.236140 3.677375 33 H 5.680190 6.928772 6.659044 4.997330 1.096437 34 H 6.563296 8.402014 8.706871 7.314575 2.165468 35 H 6.304315 8.422315 8.945316 7.624094 3.900474 26 27 28 29 30 26 C 0.000000 27 C 1.405714 0.000000 28 C 2.430238 1.404100 0.000000 29 C 2.809211 2.435533 1.404660 0.000000 30 H 2.172548 1.094802 2.170882 3.427637 0.000000 31 H 3.903686 3.424160 2.166279 1.094506 4.327000 32 Pd 5.028175 5.941435 5.786007 4.663099 6.981230 33 H 2.174491 3.429745 3.901766 3.422326 4.335473 34 H 1.094876 2.172898 3.424327 3.904076 2.505527 35 H 3.424714 2.171550 1.095028 2.165881 2.503625 31 32 33 34 35 31 H 0.000000 32 Pd 4.972361 0.000000 33 H 4.329289 3.148217 0.000000 34 H 4.998558 5.557238 2.501624 0.000000 35 H 2.487008 6.744743 4.996720 4.332261 0.000000 Symmetry turned off by external request. Stoichiometry C18H15PPd Framework group C1[X(C18H15PPd)] Deg. of freedom 99 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2192798 0.2184883 0.2091129 Leave Link 202 at Thu Jan 23 21:42:03 2014, MaxMem= 1336934400 cpu: 0.0 (Enter /prod/G09/g09d1/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -76.34339 -9.91251 -9.91232 -9.91218 -9.90554 Alpha occ. eigenvalues -- -9.90543 -9.90490 -9.90481 -9.90471 -9.90469 Alpha occ. eigenvalues -- -9.90463 -9.90460 -9.90444 -9.90419 -9.90415 Alpha occ. eigenvalues -- -9.90414 -9.90395 -9.90391 -9.90357 -6.33383 Alpha occ. eigenvalues -- -4.55181 -4.55180 -4.54877 -3.23295 -1.96528 Alpha occ. eigenvalues -- -1.94001 -1.93991 -0.78330 -0.77535 -0.77496 Alpha occ. eigenvalues -- -0.70245 -0.67632 -0.67609 -0.67499 -0.67110 Alpha occ. eigenvalues -- -0.67101 -0.59242 -0.54622 -0.54559 -0.54435 Alpha occ. eigenvalues -- -0.53473 -0.53457 -0.50388 -0.46296 -0.46272 Alpha occ. eigenvalues -- -0.44373 -0.40589 -0.40537 -0.40384 -0.39692 Alpha occ. eigenvalues -- -0.39684 -0.39113 -0.37240 -0.37158 -0.37123 Alpha occ. eigenvalues -- -0.36350 -0.36241 -0.33696 -0.32882 -0.32785 Alpha occ. eigenvalues -- -0.32225 -0.30156 -0.30009 -0.29985 -0.28727 Alpha occ. eigenvalues -- -0.28680 -0.28608 -0.23592 -0.23501 -0.23425 Alpha occ. eigenvalues -- -0.22782 -0.22770 -0.22514 -0.18094 -0.18057 Alpha occ. eigenvalues -- -0.15412 -0.15411 -0.14791 Alpha virt. eigenvalues -- -0.06887 -0.05820 -0.05700 -0.05210 -0.03980 Alpha virt. eigenvalues -- -0.03914 -0.03690 -0.01475 -0.01308 -0.00891 Alpha virt. eigenvalues -- 0.00893 0.00949 0.01681 0.02217 0.02343 Alpha virt. eigenvalues -- 0.02891 0.03530 0.03618 0.04140 0.04345 Alpha virt. eigenvalues -- 0.04556 0.04879 0.05220 0.05283 0.06008 Alpha virt. eigenvalues -- 0.06508 0.06560 0.07016 0.07755 0.08056 Alpha virt. eigenvalues -- 0.08123 0.08263 0.08440 0.08508 0.08815 Alpha virt. eigenvalues -- 0.10094 0.10223 0.10543 0.10659 0.10920 Alpha virt. eigenvalues -- 0.11459 0.11538 0.11592 0.11894 0.12278 Alpha virt. eigenvalues -- 0.12341 0.12515 0.13147 0.13254 0.14046 Alpha virt. eigenvalues -- 0.14974 0.15101 0.15517 0.15706 0.15873 Alpha virt. eigenvalues -- 0.16224 0.16401 0.16610 0.17074 0.17368 Alpha virt. eigenvalues -- 0.17447 0.17654 0.17701 0.17973 0.18346 Alpha virt. eigenvalues -- 0.18504 0.19796 0.19974 0.20127 0.20319 Alpha virt. eigenvalues -- 0.20440 0.20799 0.20966 0.21095 0.21601 Alpha virt. eigenvalues -- 0.21934 0.22146 0.22692 0.22798 0.23114 Alpha virt. eigenvalues -- 0.23299 0.23532 0.23653 0.23770 0.24013 Alpha virt. eigenvalues -- 0.24140 0.24550 0.24850 0.25078 0.25522 Alpha virt. eigenvalues -- 0.25745 0.25788 0.26067 0.26232 0.26376 Alpha virt. eigenvalues -- 0.26558 0.26917 0.27150 0.27827 0.28037 Alpha virt. eigenvalues -- 0.28663 0.28933 0.29154 0.29548 0.30008 Alpha virt. eigenvalues -- 0.30059 0.30218 0.30466 0.30552 0.30705 Alpha virt. eigenvalues -- 0.30995 0.31337 0.32036 0.33532 0.33924 Alpha virt. eigenvalues -- 0.34278 0.35275 0.35422 0.35600 0.35808 Alpha virt. eigenvalues -- 0.36090 0.36405 0.37048 0.37554 0.37630 Alpha virt. eigenvalues -- 0.41269 0.42543 0.43482 0.45486 0.48132 Alpha virt. eigenvalues -- 0.48383 0.51997 0.53171 0.53209 0.55083 Alpha virt. eigenvalues -- 0.58286 0.58875 0.60799 0.62007 0.62368 Alpha virt. eigenvalues -- 0.64195 0.64993 0.65080 0.66747 0.67010 Alpha virt. eigenvalues -- 0.67301 0.67852 0.68278 0.68644 0.69030 Alpha virt. eigenvalues -- 0.69387 0.69636 0.69780 0.70500 0.71167 Alpha virt. eigenvalues -- 0.71253 0.71542 0.71895 0.72961 0.73146 Alpha virt. eigenvalues -- 0.73253 0.74696 0.75136 0.75306 0.76996 Alpha virt. eigenvalues -- 0.77583 0.78129 0.78650 0.79172 0.79599 Alpha virt. eigenvalues -- 0.81700 0.81889 0.82941 0.84326 0.84785 Alpha virt. eigenvalues -- 0.85401 0.85595 0.85942 0.86125 0.87808 Alpha virt. eigenvalues -- 0.88002 0.88222 0.88965 0.89139 0.89254 Alpha virt. eigenvalues -- 0.89556 0.89778 0.91146 0.92289 0.92822 Alpha virt. eigenvalues -- 0.94064 0.96278 0.96683 0.96885 0.98505 Alpha virt. eigenvalues -- 0.98767 0.99154 1.00587 1.01514 1.01616 Alpha virt. eigenvalues -- 1.02765 1.03906 1.04107 1.05890 1.06415 Alpha virt. eigenvalues -- 1.07058 1.09461 1.10223 1.10879 1.12240 Alpha virt. eigenvalues -- 1.12612 1.12883 1.14139 1.15143 1.17029 Alpha virt. eigenvalues -- 1.17250 1.18413 1.18945 1.19480 1.20364 Alpha virt. eigenvalues -- 1.21121 1.21869 1.23903 1.24600 1.25322 Alpha virt. eigenvalues -- 1.27042 1.30383 1.30928 1.31715 1.32204 Alpha virt. eigenvalues -- 1.33266 1.33444 1.33689 1.34233 1.34463 Alpha virt. eigenvalues -- 1.35338 1.35423 1.35570 1.36053 1.36476 Alpha virt. eigenvalues -- 1.36835 1.37657 1.39402 1.40421 1.41803 Alpha virt. eigenvalues -- 1.42099 1.43135 1.44927 1.47909 1.48340 Alpha virt. eigenvalues -- 1.49641 1.55558 1.56150 1.61754 1.72496 Alpha virt. eigenvalues -- 1.72741 1.75505 1.77525 1.77763 1.78543 Alpha virt. eigenvalues -- 1.81442 1.83326 1.83494 1.84817 1.84954 Alpha virt. eigenvalues -- 1.85149 1.87780 1.88195 1.88229 1.90668 Alpha virt. eigenvalues -- 1.91120 1.91645 1.92007 1.92154 1.92177 Alpha virt. eigenvalues -- 1.93424 1.93450 1.93597 1.96210 1.96323 Alpha virt. eigenvalues -- 1.96530 1.97416 1.97959 1.98346 2.01765 Alpha virt. eigenvalues -- 2.01987 2.02172 2.05331 2.05618 2.07115 Alpha virt. eigenvalues -- 2.07497 2.07890 2.11758 2.19555 2.19639 Alpha virt. eigenvalues -- 2.19770 2.22454 2.22543 2.25080 2.26671 Alpha virt. eigenvalues -- 2.29838 2.30001 2.30703 2.30902 2.30957 Alpha virt. eigenvalues -- 2.31122 2.31174 2.31217 2.33477 2.33510 Alpha virt. eigenvalues -- 2.33902 2.39307 2.39586 2.39641 2.44216 Alpha virt. eigenvalues -- 2.44343 2.44411 2.44524 2.44715 2.45459 Alpha virt. eigenvalues -- 2.46962 2.47130 2.47765 2.49060 2.49663 Alpha virt. eigenvalues -- 2.49971 2.50093 2.50966 2.51267 2.51301 Alpha virt. eigenvalues -- 2.54047 2.54057 2.54148 2.59099 2.59364 Alpha virt. eigenvalues -- 2.59596 2.62247 2.62674 2.63770 2.64003 Alpha virt. eigenvalues -- 2.64093 2.65577 2.69147 2.69759 2.69894 Alpha virt. eigenvalues -- 2.74338 2.75167 2.75557 2.87440 2.87633 Alpha virt. eigenvalues -- 2.89247 2.96516 2.96853 2.96897 3.09774 Alpha virt. eigenvalues -- 3.10329 3.11228 3.18682 3.18743 3.18794 Alpha virt. eigenvalues -- 3.20710 3.20919 3.21248 3.21946 3.22000 Alpha virt. eigenvalues -- 3.22117 3.34427 3.35443 3.35671 3.44954 Alpha virt. eigenvalues -- 3.45081 3.45438 3.78925 3.78986 3.79069 Alpha virt. eigenvalues -- 39.92789 39.93188 40.27562 51.64209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 28.390886 -3.541300 -2.070634 -2.112865 -0.118584 -0.998601 2 C -3.541300 29.773422 -0.156776 -0.334928 0.068920 -0.267093 3 C -2.070634 -0.156776 27.564545 -0.237807 1.364958 0.379630 4 C -2.112865 -0.334928 -0.237807 27.701177 -10.924748 -0.842347 5 C -0.118584 0.068920 1.364958 -10.924748 36.111669 -0.924718 6 C -0.998601 -0.267093 0.379630 -0.842347 -0.924718 8.772147 7 C 0.163519 -0.287122 -0.082744 -2.304713 1.068788 0.269219 8 C -1.414934 1.224777 -0.236863 0.101085 -2.001293 0.559119 9 C -0.025373 -0.097831 -2.267917 -4.508687 -18.445519 -1.448314 10 H 0.042494 0.008800 0.022469 0.005889 0.221350 -0.039765 11 H 0.002918 0.001060 0.000063 0.056274 -0.050807 0.298305 12 H 0.000107 0.000404 -0.000344 -0.002712 0.005250 0.003172 13 H 0.008845 0.004038 0.006501 0.068164 -0.010633 0.021514 14 H -0.017756 -0.031448 -0.008467 0.085316 0.017128 0.006461 15 C -1.913403 -0.970181 -2.823115 -0.935525 2.243271 0.130458 16 C -0.384901 -0.230529 -0.765987 0.884751 0.076635 0.040298 17 C 0.061532 -0.083963 -2.379929 -0.261269 -0.075503 -0.002821 18 C -0.807578 0.183842 -1.056668 -0.497384 -0.428408 -0.019071 19 C 1.008131 0.303535 -11.854334 1.094013 -3.769024 -0.223457 20 H 0.011248 -0.014864 0.107092 -0.015952 -0.001038 -0.000011 21 H 0.009834 0.007052 0.060773 0.002703 0.000117 0.000025 22 H 0.000111 -0.000287 -0.003563 0.000961 0.000034 0.000000 23 H 0.001497 0.000360 0.061341 0.001062 0.000619 0.000022 24 H 0.048841 0.021799 0.018010 -0.016709 -0.005373 -0.001315 25 C 3.325114 -12.763067 -0.147972 0.737106 -4.572959 -0.146493 26 C -0.562492 -0.624351 -0.347093 0.287948 -0.156823 -0.017508 27 C 0.221049 -2.750989 -0.224334 -0.094549 0.054328 0.017111 28 C -1.464211 -0.611199 0.972681 -0.393985 0.322646 0.288323 29 C -2.729428 -3.310668 0.136542 -1.505742 5.739847 0.493394 30 H 0.000211 -0.002031 0.000800 -0.000461 0.000166 0.000080 31 H -0.002235 0.171031 -0.045523 0.021273 0.101531 -0.007140 32 Pd 0.069785 0.078143 -0.153310 -0.210725 0.443365 0.033926 33 H 0.059328 -0.005367 0.003176 0.024710 -0.013100 -0.000524 34 H 0.002336 0.054882 -0.000809 -0.000016 0.000915 -0.000016 35 H 0.009639 0.063850 0.005434 0.006190 -0.002073 -0.000089 7 8 9 10 11 12 1 P 0.163519 -1.414934 -0.025373 0.042494 0.002918 0.000107 2 C -0.287122 1.224777 -0.097831 0.008800 0.001060 0.000404 3 C -0.082744 -0.236863 -2.267917 0.022469 0.000063 -0.000344 4 C -2.304713 0.101085 -4.508687 0.005889 0.056274 -0.002712 5 C 1.068788 -2.001293 -18.445519 0.221350 -0.050807 0.005250 6 C 0.269219 0.559119 -1.448314 -0.039765 0.298305 0.003172 7 C 6.110018 -0.284713 0.979912 0.002759 -0.013776 0.292177 8 C -0.284713 16.597974 -7.982254 0.003125 0.001748 0.000266 9 C 0.979912 -7.982254 37.326647 0.036661 0.014494 0.011564 10 H 0.002759 0.003125 0.036661 0.543922 -0.005599 -0.000139 11 H -0.013776 0.001748 0.014494 -0.005599 0.543049 -0.005484 12 H 0.292177 0.000266 0.011564 -0.000139 -0.005484 0.543448 13 H -0.033740 0.367089 -0.112133 0.000014 -0.000147 -0.005398 14 H -0.005546 -0.175030 0.332006 -0.000143 0.000014 -0.000144 15 C -0.012227 0.311480 -2.196352 0.001433 -0.000443 -0.000098 16 C -0.042279 -0.005959 -0.613312 0.000246 -0.000017 -0.000014 17 C 0.012078 -0.003569 0.329946 -0.000112 0.000002 0.000001 18 C 0.021339 0.326831 0.864877 -0.000290 0.000006 0.000037 19 C 0.067826 -0.612872 4.700523 -0.012987 0.000779 0.000076 20 H -0.000275 0.005152 0.001558 0.000000 0.000000 0.000000 21 H -0.000056 0.000200 -0.002792 0.000000 0.000000 0.000000 22 H -0.000010 -0.000289 -0.000990 0.000000 0.000000 0.000000 23 H -0.000068 0.000185 -0.002203 0.000000 0.000000 0.000000 24 H 0.001035 0.002760 0.026339 0.000000 0.000000 0.000000 25 C -0.065416 -0.020528 2.898620 0.006427 0.000850 -0.000007 26 C -0.004094 0.057018 0.053958 0.001183 -0.000003 -0.000005 27 C 0.014428 -0.067340 0.009856 0.000609 -0.000031 0.000000 28 C 0.027342 -0.062389 -0.302954 -0.005075 -0.000097 -0.000201 29 C 0.291206 -0.595203 -3.297980 0.001321 -0.002493 -0.000439 30 H 0.000002 -0.000019 -0.000084 0.000000 0.000000 0.000000 31 H 0.000566 0.004217 -0.075382 -0.000114 -0.000004 0.000000 32 Pd -0.016702 0.084365 -0.392016 0.004403 -0.000150 -0.000063 33 H -0.000068 0.000003 0.000824 -0.000003 0.000000 0.000000 34 H 0.000002 -0.000019 -0.000572 0.000000 0.000000 0.000000 35 H -0.000474 -0.000526 -0.003554 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 P 0.008845 -0.017756 -1.913403 -0.384901 0.061532 -0.807578 2 C 0.004038 -0.031448 -0.970181 -0.230529 -0.083963 0.183842 3 C 0.006501 -0.008467 -2.823115 -0.765987 -2.379929 -1.056668 4 C 0.068164 0.085316 -0.935525 0.884751 -0.261269 -0.497384 5 C -0.010633 0.017128 2.243271 0.076635 -0.075503 -0.428408 6 C 0.021514 0.006461 0.130458 0.040298 -0.002821 -0.019071 7 C -0.033740 -0.005546 -0.012227 -0.042279 0.012078 0.021339 8 C 0.367089 -0.175030 0.311480 -0.005959 -0.003569 0.326831 9 C -0.112133 0.332006 -2.196352 -0.613312 0.329946 0.864877 10 H 0.000014 -0.000143 0.001433 0.000246 -0.000112 -0.000290 11 H -0.000147 0.000014 -0.000443 -0.000017 0.000002 0.000006 12 H -0.005398 -0.000144 -0.000098 -0.000014 0.000001 0.000037 13 H 0.543885 -0.006173 -0.003040 -0.000210 -0.000527 -0.000157 14 H -0.006173 0.552484 -0.063476 -0.011266 0.005196 -0.001755 15 C -0.003040 -0.063476 34.107126 -6.102623 0.622596 -1.589440 16 C -0.000210 -0.011266 -6.102623 15.476104 -0.083259 0.351539 17 C -0.000527 0.005196 0.622596 -0.083259 6.127027 0.370273 18 C -0.000157 -0.001755 -1.589440 0.351539 0.370273 8.729413 19 C -0.003260 0.131879 -17.463587 -2.625891 1.265225 -0.398681 20 H 0.000000 -0.000218 0.284233 -0.165879 -0.007915 0.009389 21 H 0.000000 -0.000005 -0.102272 0.360742 -0.029134 0.018382 22 H 0.000000 0.000000 0.012197 0.000236 0.292342 -0.000522 23 H 0.000000 -0.000007 0.011922 0.003957 -0.020114 0.294651 24 H 0.000000 -0.000290 0.042007 0.003077 0.003162 -0.047028 25 C 0.000223 -0.005516 4.187013 -0.029140 0.052627 -0.052004 26 C 0.000044 -0.000223 0.557108 0.245544 0.011285 -0.004221 27 C -0.000088 -0.000240 0.264234 0.021025 0.011890 -0.004704 28 C -0.000177 0.011744 -0.489936 -0.234714 -0.050659 0.049938 29 C -0.003849 0.018955 -2.134595 -0.099141 0.021403 -0.012588 30 H 0.000000 0.000000 -0.000926 -0.000271 -0.000010 0.000001 31 H -0.000005 -0.000395 0.037913 0.012185 0.000484 -0.001706 32 Pd 0.000152 0.000412 -0.218592 0.088626 -0.022558 0.033290 33 H 0.000000 0.000000 -0.005333 -0.000773 0.000277 0.000823 34 H 0.000000 0.000000 -0.000540 0.000363 -0.000009 -0.000017 35 H 0.000000 0.000000 -0.005261 -0.000236 -0.000131 0.000049 19 20 21 22 23 24 1 P 1.008131 0.011248 0.009834 0.000111 0.001497 0.048841 2 C 0.303535 -0.014864 0.007052 -0.000287 0.000360 0.021799 3 C -11.854334 0.107092 0.060773 -0.003563 0.061341 0.018010 4 C 1.094013 -0.015952 0.002703 0.000961 0.001062 -0.016709 5 C -3.769024 -0.001038 0.000117 0.000034 0.000619 -0.005373 6 C -0.223457 -0.000011 0.000025 0.000000 0.000022 -0.001315 7 C 0.067826 -0.000275 -0.000056 -0.000010 -0.000068 0.001035 8 C -0.612872 0.005152 0.000200 -0.000289 0.000185 0.002760 9 C 4.700523 0.001558 -0.002792 -0.000990 -0.002203 0.026339 10 H -0.012987 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000779 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000076 0.000000 0.000000 0.000000 0.000000 0.000000 13 H -0.003260 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.131879 -0.000218 -0.000005 0.000000 -0.000007 -0.000290 15 C -17.463587 0.284233 -0.102272 0.012197 0.011922 0.042007 16 C -2.625891 -0.165879 0.360742 0.000236 0.003957 0.003077 17 C 1.265225 -0.007915 -0.029134 0.292342 -0.020114 0.003162 18 C -0.398681 0.009389 0.018382 -0.000522 0.294651 -0.047028 19 C 35.874562 0.020705 -0.009090 0.009001 -0.044610 0.212012 20 H 0.020705 0.551421 -0.006190 -0.000143 0.000014 -0.000140 21 H -0.009090 -0.006190 0.543682 -0.005391 -0.000146 0.000014 22 H 0.009001 -0.000143 -0.005391 0.543228 -0.005463 -0.000139 23 H -0.044610 0.000014 -0.000146 -0.005463 0.542931 -0.005545 24 H 0.212012 -0.000140 0.000014 -0.000139 -0.005545 0.544879 25 C -3.352975 0.062211 -0.000687 0.000184 0.000716 -0.006546 26 C -0.246321 -0.018423 0.000293 0.000036 0.000009 0.000083 27 C -0.065889 0.004248 -0.000508 0.000005 0.000000 -0.000099 28 C 0.128713 0.027443 -0.001572 -0.000047 -0.000018 -0.000295 29 C 2.143819 -0.018225 -0.005353 -0.000156 -0.000541 -0.004459 30 H 0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 31 H -0.010243 -0.000655 0.000001 0.000000 0.000000 0.000000 32 Pd 0.140536 0.000080 0.000103 -0.000031 -0.000035 0.003347 33 H 0.008082 -0.000096 0.000000 0.000000 0.000000 0.000000 34 H 0.000243 -0.000004 0.000000 0.000000 0.000000 0.000000 35 H 0.000382 -0.000002 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 P 3.325114 -0.562492 0.221049 -1.464211 -2.729428 0.000211 2 C -12.763067 -0.624351 -2.750989 -0.611199 -3.310668 -0.002031 3 C -0.147972 -0.347093 -0.224334 0.972681 0.136542 0.000800 4 C 0.737106 0.287948 -0.094549 -0.393985 -1.505742 -0.000461 5 C -4.572959 -0.156823 0.054328 0.322646 5.739847 0.000166 6 C -0.146493 -0.017508 0.017111 0.288323 0.493394 0.000080 7 C -0.065416 -0.004094 0.014428 0.027342 0.291206 0.000002 8 C -0.020528 0.057018 -0.067340 -0.062389 -0.595203 -0.000019 9 C 2.898620 0.053958 0.009856 -0.302954 -3.297980 -0.000084 10 H 0.006427 0.001183 0.000609 -0.005075 0.001321 0.000000 11 H 0.000850 -0.000003 -0.000031 -0.000097 -0.002493 0.000000 12 H -0.000007 -0.000005 0.000000 -0.000201 -0.000439 0.000000 13 H 0.000223 0.000044 -0.000088 -0.000177 -0.003849 0.000000 14 H -0.005516 -0.000223 -0.000240 0.011744 0.018955 0.000000 15 C 4.187013 0.557108 0.264234 -0.489936 -2.134595 -0.000926 16 C -0.029140 0.245544 0.021025 -0.234714 -0.099141 -0.000271 17 C 0.052627 0.011285 0.011890 -0.050659 0.021403 -0.000010 18 C -0.052004 -0.004221 -0.004704 0.049938 -0.012588 0.000001 19 C -3.352975 -0.246321 -0.065889 0.128713 2.143819 0.000012 20 H 0.062211 -0.018423 0.004248 0.027443 -0.018225 0.000000 21 H -0.000687 0.000293 -0.000508 -0.001572 -0.005353 0.000000 22 H 0.000184 0.000036 0.000005 -0.000047 -0.000156 0.000000 23 H 0.000716 0.000009 0.000000 -0.000018 -0.000541 0.000000 24 H -0.006546 0.000083 -0.000099 -0.000295 -0.004459 0.000000 25 C 35.459032 -1.104852 1.413005 -3.083417 -16.629642 0.005693 26 C -1.104852 8.849118 0.266464 0.336343 -1.465868 0.008035 27 C 1.413005 0.266464 6.286381 -0.130068 0.696030 0.289817 28 C -3.083417 0.336343 -0.130068 14.996536 -4.388794 0.002502 29 C -16.629642 -1.465868 0.696030 -4.388794 32.291521 0.005828 30 H 0.005693 0.008035 0.289817 0.002502 0.005828 0.542921 31 H 0.041812 0.012951 -0.013421 -0.193409 0.235564 -0.000143 32 Pd -0.024791 -0.010957 -0.018034 0.060724 -0.077430 -0.000071 33 H 0.226924 -0.041756 0.006153 -0.001614 0.037293 -0.000137 34 H -0.045707 0.304186 -0.016066 0.004260 0.005032 -0.005485 35 H -0.005280 0.016132 -0.030063 0.337356 -0.082629 -0.005391 31 32 33 34 35 1 P -0.002235 0.069785 0.059328 0.002336 0.009639 2 C 0.171031 0.078143 -0.005367 0.054882 0.063850 3 C -0.045523 -0.153310 0.003176 -0.000809 0.005434 4 C 0.021273 -0.210725 0.024710 -0.000016 0.006190 5 C 0.101531 0.443365 -0.013100 0.000915 -0.002073 6 C -0.007140 0.033926 -0.000524 -0.000016 -0.000089 7 C 0.000566 -0.016702 -0.000068 0.000002 -0.000474 8 C 0.004217 0.084365 0.000003 -0.000019 -0.000526 9 C -0.075382 -0.392016 0.000824 -0.000572 -0.003554 10 H -0.000114 0.004403 -0.000003 0.000000 0.000000 11 H -0.000004 -0.000150 0.000000 0.000000 0.000000 12 H 0.000000 -0.000063 0.000000 0.000000 0.000000 13 H -0.000005 0.000152 0.000000 0.000000 0.000000 14 H -0.000395 0.000412 0.000000 0.000000 0.000000 15 C 0.037913 -0.218592 -0.005333 -0.000540 -0.005261 16 C 0.012185 0.088626 -0.000773 0.000363 -0.000236 17 C 0.000484 -0.022558 0.000277 -0.000009 -0.000131 18 C -0.001706 0.033290 0.000823 -0.000017 0.000049 19 C -0.010243 0.140536 0.008082 0.000243 0.000382 20 H -0.000655 0.000080 -0.000096 -0.000004 -0.000002 21 H 0.000001 0.000103 0.000000 0.000000 0.000000 22 H 0.000000 -0.000031 0.000000 0.000000 0.000000 23 H 0.000000 -0.000035 0.000000 0.000000 0.000000 24 H 0.000000 0.003347 0.000000 0.000000 0.000000 25 C 0.041812 -0.024791 0.226924 -0.045707 -0.005280 26 C 0.012951 -0.010957 -0.041756 0.304186 0.016132 27 C -0.013421 -0.018034 0.006153 -0.016066 -0.030063 28 C -0.193409 0.060724 -0.001614 0.004260 0.337356 29 C 0.235564 -0.077430 0.037293 0.005032 -0.082629 30 H -0.000143 -0.000071 -0.000137 -0.005485 -0.005391 31 H 0.552406 0.001486 -0.000138 0.000014 -0.006081 32 Pd 0.001486 18.063939 0.003534 0.000220 0.000110 33 H -0.000138 0.003534 0.542897 -0.005470 0.000014 34 H 0.000014 0.000220 -0.005470 0.542584 -0.000145 35 H -0.006081 0.000110 0.000014 -0.000145 0.543499 Mulliken charges: 1 1 P -0.273129 2 C 0.118080 3 C 0.160174 4 C 0.122502 5 C -0.340936 6 C -0.373921 7 C -0.168192 8 C -0.183594 9 C 0.188434 10 H 0.161123 11 H 0.159485 12 H 0.158544 13 H 0.159068 14 H 0.166500 15 C 0.217972 16 C -0.168926 17 C -0.165861 18 C -0.332457 19 C -0.416832 20 H 0.165234 21 H 0.159275 22 H 0.158695 23 H 0.159463 24 H 0.160575 25 C -0.360557 26 C -0.402750 27 C -0.160212 28 C -0.151722 29 C 0.247467 30 H 0.158962 31 H 0.163161 32 Pd 0.034913 33 H 0.160343 34 H 0.159838 35 H 0.159279 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P -0.273129 2 C 0.118080 3 C 0.160174 4 C 0.122502 5 C -0.179813 6 C -0.214436 7 C -0.009649 8 C -0.024526 9 C 0.354935 15 C 0.383206 16 C -0.009651 17 C -0.007166 18 C -0.172994 19 C -0.256257 25 C -0.200214 26 C -0.242912 27 C -0.001249 28 C 0.007556 29 C 0.410628 32 Pd 0.034913 Electronic spatial extent (au): = 6409.2365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9129 Y= -0.0578 Z= 0.7645 Tot= 1.1921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -130.3427 YY= -130.5543 ZZ= -128.2591 XY= 0.2224 XZ= 0.1674 YZ= -0.1231 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6240 YY= -0.8356 ZZ= 1.4596 XY= 0.2224 XZ= 0.1674 YZ= -0.1231 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -288.4250 YYY= 44.9130 ZZZ= -68.3465 XYY= -102.5263 XXY= -16.1239 XXZ= -45.2540 XZZ= -79.0346 YZZ= -18.0132 YYZ= -1.5155 XYZ= -21.2063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2848.5008 YYYY= -3261.0026 ZZZZ= -2744.8484 XXXY= -19.2355 XXXZ= -433.1504 YYYX= 48.3200 YYYZ= -34.0156 ZZZX= -440.0390 ZZZY= 13.8068 XXYY= -1152.1689 XXZZ= -879.3381 YYZZ= -897.0439 XXYZ= -46.0192 YYXZ= -118.6354 ZZXY= -7.5353 N-N= 1.720363606900D+03 E-N=-6.136768668173D+03 KE= 1.077902942227D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jan 23 21:42:04 2014, MaxMem= 1336934400 cpu: 3.6 (Enter /prod/G09/g09d1/l9999.exe) 1\1\GINC-PIRINEUS\FOpt\RPBEPBE\Gen\C18H15P1Pd1\MBESORA\23-Jan-2014\0\\ #p pbepbe/gen EmpiricalDispersion=GD3 nosymm opt scrf=(SMD,solvent=tol uene) pseudo=(read) freq\\Title Card Required\\0,1\P,1.2719162997,0.00 48978861,-0.3291375582\C,-0.4250213846,-0.3460136846,-0.9935175017\C,1 .4605764208,-1.2768839773,1.000009691\C,1.0011671817,1.5633439726,0.64 20366906\C,0.9864567401,2.783938269,-0.0673125424\C,0.7582808504,3.993 8106323,0.6023535858\C,0.5639511479,4.0035315124,1.9951616115\C,0.5905 106431,2.7955727246,2.7090040748\C,0.8026941819,1.5793723392,2.0374058 895\H,1.1613749967,2.7769955941,-1.1494976993\H,0.7446734249,4.9323475 592,0.0386184292\H,0.3989101131,4.9495889994,2.5207588818\H,0.44408196 87,2.7946247715,3.7941895272\H,0.813253044,0.6437805688,2.6049296807\C ,0.3967739877,-2.0895425796,1.4412409368\C,0.6030630992,-3.0366459871, 2.4586521311\C,1.8673045091,-3.1742602161,3.0523410338\C,2.9323424446, -2.3650618755,2.6182773958\C,2.7329084128,-1.4308552062,1.5922163009\H ,-0.5955210096,-1.9875975443,0.9917158399\H,-0.2304286161,-3.666418078 4,2.7869043256\H,2.0251690765,-3.9126906573,3.8450002474\H,3.923152868 1,-2.4699101284,3.0722618871\H,3.5672844347,-0.8153951796,1.2359733737 \C,-0.542556975,-1.2514301836,-2.0688292413\C,-1.8039775983,-1.5862339 435,-2.5822466839\C,-2.9630797372,-1.007012051,-2.0372549354\C,-2.8530 189482,-0.0963114956,-0.974236032\C,-1.5914096874,0.230878805,-0.45044 36385\H,-3.9474239712,-1.2597210773,-2.444435338\H,-1.517347845,0.9361 740205,0.3832325408\Pd,2.8718227216,0.0861596404,-1.7932400482\H,0.366 8509333,-1.6839668309,-2.5024911779\H,-1.8814187749,-2.2927752102,-3.4 150467156\H,-3.751117953,0.3623596112,-0.5474749628\\Version=ES64L-G09 RevD.01\HF=-1163.227772\RMSD=5.868e-09\RMSF=5.244e-06\Dipole=-0.359152 ,-0.0227261,0.3007767\Quadrupole=-0.4639386,-0.6212272,1.0851658,0.165 3288,0.1244277,-0.0915225\PG=C01 [X(C18H15P1Pd1)]\\@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Leave Link 9999 at Thu Jan 23 21:42:04 2014, MaxMem= 1336934400 cpu: 0.5 Job cpu time: 0 days 9 hours 54 minutes 29.7 seconds. File lengths (MBytes): RWF= 378 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 21:42:05 2014. (Enter /prod/G09/g09d1/l1.exe) Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBEPBE/ChkBas Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,67=1,70=2,71=2,72=13,74=1009,82=7,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=13,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Thu Jan 23 21:42:05 2014, MaxMem= 1336934400 cpu: 0.3 (Enter /prod/G09/g09d1/l101.exe) Structure from the checkpoint file: "/cescascratch/mbesora/PBEDTolPdPPh3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,1.2719162997,0.0048978861,-0.3291375582 C,0,-0.4250213846,-0.3460136846,-0.9935175017 C,0,1.4605764208,-1.2768839773,1.000009691 C,0,1.0011671817,1.5633439726,0.6420366906 C,0,0.9864567401,2.783938269,-0.0673125424 C,0,0.7582808504,3.9938106323,0.6023535858 C,0,0.5639511479,4.0035315124,1.9951616115 C,0,0.5905106431,2.7955727246,2.7090040748 C,0,0.8026941819,1.5793723392,2.0374058895 H,0,1.1613749967,2.7769955941,-1.1494976993 H,0,0.7446734249,4.9323475592,0.0386184292 H,0,0.3989101131,4.9495889994,2.5207588818 H,0,0.4440819687,2.7946247715,3.7941895272 H,0,0.813253044,0.6437805688,2.6049296807 C,0,0.3967739877,-2.0895425796,1.4412409368 C,0,0.6030630992,-3.0366459871,2.4586521311 C,0,1.8673045091,-3.1742602161,3.0523410338 C,0,2.9323424446,-2.3650618755,2.6182773958 C,0,2.7329084128,-1.4308552062,1.5922163009 H,0,-0.5955210096,-1.9875975443,0.9917158399 H,0,-0.2304286161,-3.6664180784,2.7869043256 H,0,2.0251690765,-3.9126906573,3.8450002474 H,0,3.9231528681,-2.4699101284,3.0722618871 H,0,3.5672844347,-0.8153951796,1.2359733737 C,0,-0.542556975,-1.2514301836,-2.0688292413 C,0,-1.8039775983,-1.5862339435,-2.5822466839 C,0,-2.9630797372,-1.007012051,-2.0372549354 C,0,-2.8530189482,-0.0963114956,-0.974236032 C,0,-1.5914096874,0.230878805,-0.4504436385 H,0,-3.9474239712,-1.2597210773,-2.444435338 H,0,-1.517347845,0.9361740205,0.3832325408 Pd,0,2.8718227216,0.0861596404,-1.7932400482 H,0,0.3668509333,-1.6839668309,-2.5024911779 H,0,-1.8814187749,-2.2927752102,-3.4150467156 H,0,-3.751117953,0.3623596112,-0.5474749628 Recover connectivity data from disk. NAtoms= 35 NQM= 35 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 31 12 12 12 12 12 12 12 12 1 AtmWgt= 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 1 0 0 0 0 0 0 0 0 1 AtZEff= -12.9400000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 1.1316000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 15.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 1 12 12 12 12 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 1 1 0 0 0 0 0 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 1 1 12 12 12 12 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 1 1 0 0 0 0 0 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 31 32 33 34 35 IAtWgt= 1 106 1 1 1 AtmWgt= 1.0078250 105.9032000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 1 1 1 AtZEff= -1.0000000-237.3600000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 46.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Jan 23 21:42:08 2014, MaxMem= 1336934400 cpu: 8.8 (Enter /prod/G09/g09d1/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8558 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.8561 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.8561 calculate D2E/DX2 analytically ! ! R4 R(1,32) 2.1702 calculate D2E/DX2 analytically ! ! R5 R(2,25) 1.4106 calculate D2E/DX2 analytically ! ! R6 R(2,29) 1.41 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.4095 calculate D2E/DX2 analytically ! ! R8 R(3,19) 1.4118 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4118 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4095 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4015 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0963 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4063 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0949 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4034 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0948 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.4054 calculate D2E/DX2 analytically ! ! R18 R(8,13) 1.095 calculate D2E/DX2 analytically ! ! R19 R(9,14) 1.0943 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4052 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4035 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.095 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4062 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.0948 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.4019 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.0949 calculate D2E/DX2 analytically ! ! R28 R(19,24) 1.0963 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.4025 calculate D2E/DX2 analytically ! ! R30 R(25,33) 1.0964 calculate D2E/DX2 analytically ! ! R31 R(26,27) 1.4057 calculate D2E/DX2 analytically ! ! R32 R(26,34) 1.0949 calculate D2E/DX2 analytically ! ! R33 R(27,28) 1.4041 calculate D2E/DX2 analytically ! ! R34 R(27,30) 1.0948 calculate D2E/DX2 analytically ! ! R35 R(28,29) 1.4047 calculate D2E/DX2 analytically ! ! R36 R(28,35) 1.095 calculate D2E/DX2 analytically ! ! R37 R(29,31) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 102.6338 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 102.2802 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 116.0816 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 102.7071 calculate D2E/DX2 analytically ! ! A5 A(3,1,32) 115.723 calculate D2E/DX2 analytically ! ! A6 A(4,1,32) 115.4091 calculate D2E/DX2 analytically ! ! A7 A(1,2,25) 118.0633 calculate D2E/DX2 analytically ! ! A8 A(1,2,29) 122.761 calculate D2E/DX2 analytically ! ! A9 A(25,2,29) 119.1616 calculate D2E/DX2 analytically ! ! A10 A(1,3,15) 123.0653 calculate D2E/DX2 analytically ! ! A11 A(1,3,19) 117.8581 calculate D2E/DX2 analytically ! ! A12 A(15,3,19) 119.076 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 117.6797 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 123.2343 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.0844 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.5274 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 119.265 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.2067 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.111 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.7339 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.1505 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.6834 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 120.1514 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 120.1641 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.3084 calculate D2E/DX2 analytically ! ! A26 A(7,8,13) 120.1529 calculate D2E/DX2 analytically ! ! A27 A(9,8,13) 119.5386 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 120.2762 calculate D2E/DX2 analytically ! ! A29 A(4,9,14) 120.1542 calculate D2E/DX2 analytically ! ! A30 A(8,9,14) 119.5696 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 120.2935 calculate D2E/DX2 analytically ! ! A32 A(3,15,20) 120.1422 calculate D2E/DX2 analytically ! ! A33 A(16,15,20) 119.5642 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 120.3045 calculate D2E/DX2 analytically ! ! A35 A(15,16,21) 119.5327 calculate D2E/DX2 analytically ! ! A36 A(17,16,21) 120.1628 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 119.6855 calculate D2E/DX2 analytically ! ! A38 A(16,17,22) 120.1534 calculate D2E/DX2 analytically ! ! A39 A(18,17,22) 120.1599 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 120.1083 calculate D2E/DX2 analytically ! ! A41 A(17,18,23) 120.1507 calculate D2E/DX2 analytically ! ! A42 A(19,18,23) 119.7374 calculate D2E/DX2 analytically ! ! A43 A(3,19,18) 120.5232 calculate D2E/DX2 analytically ! ! A44 A(3,19,24) 119.2326 calculate D2E/DX2 analytically ! ! A45 A(18,19,24) 120.243 calculate D2E/DX2 analytically ! ! A46 A(2,25,26) 120.4797 calculate D2E/DX2 analytically ! ! A47 A(2,25,33) 119.0516 calculate D2E/DX2 analytically ! ! A48 A(26,25,33) 120.4671 calculate D2E/DX2 analytically ! ! A49 A(25,26,27) 120.0892 calculate D2E/DX2 analytically ! ! A50 A(25,26,34) 119.7443 calculate D2E/DX2 analytically ! ! A51 A(27,26,34) 120.1639 calculate D2E/DX2 analytically ! ! A52 A(26,27,28) 119.7449 calculate D2E/DX2 analytically ! ! A53 A(26,27,30) 120.1369 calculate D2E/DX2 analytically ! ! A54 A(28,27,30) 120.1169 calculate D2E/DX2 analytically ! ! A55 A(27,28,29) 120.2514 calculate D2E/DX2 analytically ! ! A56 A(27,28,35) 120.1618 calculate D2E/DX2 analytically ! ! A57 A(29,28,35) 119.5867 calculate D2E/DX2 analytically ! ! A58 A(2,29,28) 120.2678 calculate D2E/DX2 analytically ! ! A59 A(2,29,31) 120.0685 calculate D2E/DX2 analytically ! ! A60 A(28,29,31) 119.6637 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,25) -90.5455 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,29) 88.0765 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,25) 163.2245 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,29) -18.1536 calculate D2E/DX2 analytically ! ! D5 D(32,1,2,25) 36.6789 calculate D2E/DX2 analytically ! ! D6 D(32,1,2,29) -144.6992 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,15) -9.5678 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,19) 170.7057 calculate D2E/DX2 analytically ! ! D9 D(4,1,3,15) 96.3338 calculate D2E/DX2 analytically ! ! D10 D(4,1,3,19) -83.3927 calculate D2E/DX2 analytically ! ! D11 D(32,1,3,15) -137.0204 calculate D2E/DX2 analytically ! ! D12 D(32,1,3,19) 43.2531 calculate D2E/DX2 analytically ! ! D13 D(2,1,4,5) -81.7125 calculate D2E/DX2 analytically ! ! D14 D(2,1,4,9) 97.822 calculate D2E/DX2 analytically ! ! D15 D(3,1,4,5) 172.1142 calculate D2E/DX2 analytically ! ! D16 D(3,1,4,9) -8.3513 calculate D2E/DX2 analytically ! ! D17 D(32,1,4,5) 45.2673 calculate D2E/DX2 analytically ! ! D18 D(32,1,4,9) -135.1982 calculate D2E/DX2 analytically ! ! D19 D(1,2,25,26) 177.9487 calculate D2E/DX2 analytically ! ! D20 D(1,2,25,33) -2.5058 calculate D2E/DX2 analytically ! ! D21 D(29,2,25,26) -0.7242 calculate D2E/DX2 analytically ! ! D22 D(29,2,25,33) 178.8212 calculate D2E/DX2 analytically ! ! D23 D(1,2,29,28) -178.4752 calculate D2E/DX2 analytically ! ! D24 D(1,2,29,31) 1.4693 calculate D2E/DX2 analytically ! ! D25 D(25,2,29,28) 0.1322 calculate D2E/DX2 analytically ! ! D26 D(25,2,29,31) -179.9233 calculate D2E/DX2 analytically ! ! D27 D(1,3,15,16) -179.5878 calculate D2E/DX2 analytically ! ! D28 D(1,3,15,20) 0.5145 calculate D2E/DX2 analytically ! ! D29 D(19,3,15,16) 0.1356 calculate D2E/DX2 analytically ! ! D30 D(19,3,15,20) -179.7622 calculate D2E/DX2 analytically ! ! D31 D(1,3,19,18) 178.8224 calculate D2E/DX2 analytically ! ! D32 D(1,3,19,24) -1.5818 calculate D2E/DX2 analytically ! ! D33 D(15,3,19,18) -0.9153 calculate D2E/DX2 analytically ! ! D34 D(15,3,19,24) 178.6805 calculate D2E/DX2 analytically ! ! D35 D(1,4,5,6) 178.6271 calculate D2E/DX2 analytically ! ! D36 D(1,4,5,10) -1.7161 calculate D2E/DX2 analytically ! ! D37 D(9,4,5,6) -0.9273 calculate D2E/DX2 analytically ! ! D38 D(9,4,5,10) 178.7295 calculate D2E/DX2 analytically ! ! D39 D(1,4,9,8) -179.3907 calculate D2E/DX2 analytically ! ! D40 D(1,4,9,14) 0.6295 calculate D2E/DX2 analytically ! ! D41 D(5,4,9,8) 0.1376 calculate D2E/DX2 analytically ! ! D42 D(5,4,9,14) -179.8422 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,7) 1.0824 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,11) -179.6952 calculate D2E/DX2 analytically ! ! D45 D(10,5,6,7) -178.5711 calculate D2E/DX2 analytically ! ! D46 D(10,5,6,11) 0.6512 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,8) -0.4372 calculate D2E/DX2 analytically ! ! D48 D(5,6,7,12) 179.1865 calculate D2E/DX2 analytically ! ! D49 D(11,6,7,8) -179.6563 calculate D2E/DX2 analytically ! ! D50 D(11,6,7,12) -0.0326 calculate D2E/DX2 analytically ! ! D51 D(6,7,8,9) -0.3503 calculate D2E/DX2 analytically ! ! D52 D(6,7,8,13) 179.7559 calculate D2E/DX2 analytically ! ! D53 D(12,7,8,9) -179.974 calculate D2E/DX2 analytically ! ! D54 D(12,7,8,13) 0.1322 calculate D2E/DX2 analytically ! ! D55 D(7,8,9,4) 0.4986 calculate D2E/DX2 analytically ! ! D56 D(7,8,9,14) -179.5215 calculate D2E/DX2 analytically ! ! D57 D(13,8,9,4) -179.607 calculate D2E/DX2 analytically ! ! D58 D(13,8,9,14) 0.373 calculate D2E/DX2 analytically ! ! D59 D(3,15,16,17) 0.5322 calculate D2E/DX2 analytically ! ! D60 D(3,15,16,21) -179.5654 calculate D2E/DX2 analytically ! ! D61 D(20,15,16,17) -179.5694 calculate D2E/DX2 analytically ! ! D62 D(20,15,16,21) 0.3329 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,18) -0.4247 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,22) 179.9798 calculate D2E/DX2 analytically ! ! D65 D(21,16,17,18) 179.6736 calculate D2E/DX2 analytically ! ! D66 D(21,16,17,22) 0.0781 calculate D2E/DX2 analytically ! ! D67 D(16,17,18,19) -0.3531 calculate D2E/DX2 analytically ! ! D68 D(16,17,18,23) -179.6587 calculate D2E/DX2 analytically ! ! D69 D(22,17,18,19) 179.2424 calculate D2E/DX2 analytically ! ! D70 D(22,17,18,23) -0.0632 calculate D2E/DX2 analytically ! ! D71 D(17,18,19,3) 1.0292 calculate D2E/DX2 analytically ! ! D72 D(17,18,19,24) -178.5625 calculate D2E/DX2 analytically ! ! D73 D(23,18,19,3) -179.6623 calculate D2E/DX2 analytically ! ! D74 D(23,18,19,24) 0.7459 calculate D2E/DX2 analytically ! ! D75 D(2,25,26,27) 0.7792 calculate D2E/DX2 analytically ! ! D76 D(2,25,26,34) -179.8066 calculate D2E/DX2 analytically ! ! D77 D(33,25,26,27) -178.7597 calculate D2E/DX2 analytically ! ! D78 D(33,25,26,34) 0.6545 calculate D2E/DX2 analytically ! ! D79 D(25,26,27,28) -0.2351 calculate D2E/DX2 analytically ! ! D80 D(25,26,27,30) 179.3513 calculate D2E/DX2 analytically ! ! D81 D(34,26,27,28) -179.6468 calculate D2E/DX2 analytically ! ! D82 D(34,26,27,30) -0.0604 calculate D2E/DX2 analytically ! ! D83 D(26,27,28,29) -0.3554 calculate D2E/DX2 analytically ! ! D84 D(26,27,28,35) 179.7268 calculate D2E/DX2 analytically ! ! D85 D(30,27,28,29) -179.9419 calculate D2E/DX2 analytically ! ! D86 D(30,27,28,35) 0.1403 calculate D2E/DX2 analytically ! ! D87 D(27,28,29,2) 0.4058 calculate D2E/DX2 analytically ! ! D88 D(27,28,29,31) -179.539 calculate D2E/DX2 analytically ! ! D89 D(35,28,29,2) -179.6759 calculate D2E/DX2 analytically ! ! D90 D(35,28,29,31) 0.3794 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 23 21:42:08 2014, MaxMem= 1336934400 cpu: 0.1 (Enter /prod/G09/g09d1/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.271916 0.004898 -0.329138 2 6 0 -0.425021 -0.346014 -0.993518 3 6 0 1.460576 -1.276884 1.000010 4 6 0 1.001167 1.563344 0.642037 5 6 0 0.986457 2.783938 -0.067313 6 6 0 0.758281 3.993811 0.602354 7 6 0 0.563951 4.003532 1.995162 8 6 0 0.590511 2.795573 2.709004 9 6 0 0.802694 1.579372 2.037406 10 1 0 1.161375 2.776996 -1.149498 11 1 0 0.744673 4.932348 0.038618 12 1 0 0.398910 4.949589 2.520759 13 1 0 0.444082 2.794625 3.794190 14 1 0 0.813253 0.643781 2.604930 15 6 0 0.396774 -2.089543 1.441241 16 6 0 0.603063 -3.036646 2.458652 17 6 0 1.867305 -3.174260 3.052341 18 6 0 2.932342 -2.365062 2.618277 19 6 0 2.732908 -1.430855 1.592216 20 1 0 -0.595521 -1.987598 0.991716 21 1 0 -0.230429 -3.666418 2.786904 22 1 0 2.025169 -3.912691 3.845000 23 1 0 3.923153 -2.469910 3.072262 24 1 0 3.567284 -0.815395 1.235973 25 6 0 -0.542557 -1.251430 -2.068829 26 6 0 -1.803978 -1.586234 -2.582247 27 6 0 -2.963080 -1.007012 -2.037255 28 6 0 -2.853019 -0.096311 -0.974236 29 6 0 -1.591410 0.230879 -0.450444 30 1 0 -3.947424 -1.259721 -2.444435 31 1 0 -1.517348 0.936174 0.383233 32 46 0 2.871823 0.086160 -1.793240 33 1 0 0.366851 -1.683967 -2.502491 34 1 0 -1.881419 -2.292775 -3.415047 35 1 0 -3.751118 0.362360 -0.547475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.855839 0.000000 3 C 1.856122 2.897611 0.000000 4 C 1.856135 2.890449 2.899327 0.000000 5 C 2.805905 3.556223 4.225428 1.411823 0.000000 6 C 4.128307 4.772953 5.332126 2.442895 1.401538 7 C 4.678958 5.369247 5.447665 2.824291 2.433047 8 C 4.181206 4.960800 4.501398 2.441184 2.804433 9 C 2.880914 3.794851 3.109212 1.409505 2.431992 10 H 2.893050 3.506304 4.598243 2.169842 1.096252 11 H 4.969204 5.504052 6.323871 3.432213 2.164565 12 H 5.773562 6.408776 6.496828 3.919052 3.425400 13 H 5.046753 5.791467 5.041615 3.429645 3.899421 14 H 3.037646 3.932154 2.585295 2.175743 3.427995 15 C 2.878679 3.105365 1.409530 3.787822 5.135589 16 C 4.179728 4.495991 2.441256 4.961702 6.356626 17 C 4.679309 5.442675 2.824452 5.385597 6.782939 18 C 4.130494 5.328556 2.443157 4.802847 6.124628 19 C 2.808467 4.223200 1.411823 3.587060 4.854752 20 H 3.033482 2.581670 2.175481 3.909076 5.137290 21 H 5.044335 5.035329 3.429630 5.785127 7.157825 22 H 5.773934 6.491215 3.919211 6.426081 7.824957 23 H 4.972248 6.320452 3.432466 5.541763 6.788522 24 H 2.896751 4.596679 2.169532 3.549101 4.616755 25 C 2.810196 1.410634 3.664828 4.201765 4.756906 26 C 4.131504 2.442074 4.856498 5.308925 5.762796 27 C 4.677266 2.822773 5.372759 5.431444 5.818145 28 C 4.176301 2.440880 4.888609 4.496837 4.884662 29 C 2.874790 1.410034 3.700241 3.112946 3.648328 30 H 5.771937 3.917569 6.411783 6.479549 6.807722 31 H 3.025680 2.175459 3.761127 2.608302 3.144243 32 Pd 2.170230 3.419870 3.413466 3.407638 3.716375 33 H 2.897391 2.166606 3.691810 4.564585 5.126030 34 H 4.974501 3.431440 5.629715 6.295942 6.723470 35 H 5.040469 3.429820 5.678344 5.043958 5.342211 6 7 8 9 10 6 C 0.000000 7 C 1.406333 0.000000 8 C 2.429382 1.403368 0.000000 9 C 2.809067 2.436253 1.405421 0.000000 10 H 2.170739 3.427855 3.900547 3.423347 0.000000 11 H 1.094913 2.173343 3.423526 3.903967 2.496157 12 H 2.173232 1.094767 2.170699 3.428561 4.332701 13 H 3.424118 2.170789 1.095020 2.166040 4.995484 14 H 3.903336 3.423725 2.165792 1.094316 4.332150 15 C 6.151553 6.120484 5.050654 3.739134 5.565944 16 C 7.273050 7.055526 5.837603 4.639496 6.865048 17 C 7.655953 7.371367 6.114490 4.975993 7.319237 18 C 7.016107 6.823235 5.667853 4.520108 6.616133 19 C 5.857131 5.865092 4.868242 3.603525 5.262387 20 H 6.145049 6.184247 5.218665 3.971366 5.511155 21 H 8.026762 7.751517 6.514394 5.398834 7.677888 22 H 8.639012 8.259760 6.953383 5.909704 8.393036 23 H 7.608978 7.372234 6.242097 5.215830 7.278784 24 H 5.605393 5.728737 4.906128 3.744351 4.938030 25 C 6.028262 6.734612 6.363157 5.165686 4.469538 26 C 6.916917 7.602975 7.275379 6.177135 5.466613 27 C 6.769364 7.335249 7.043765 6.121544 5.667270 28 C 5.679456 6.107513 5.812671 5.024156 4.939835 29 C 4.559505 4.985928 4.617417 3.706692 3.814343 30 H 7.682849 8.231911 7.974722 7.121164 6.638657 31 H 3.817806 4.042128 3.648239 2.921059 3.593528 32 Pd 5.047342 5.918113 5.728482 4.602698 3.252789 33 H 6.483088 7.253645 6.875753 5.608031 4.728852 34 H 7.913828 8.654113 8.337009 7.206055 6.331973 35 H 5.902899 6.192169 5.947682 5.375866 5.506858 11 12 13 14 15 11 H 0.000000 12 H 2.506167 0.000000 13 H 4.331804 2.503505 0.000000 14 H 4.998246 4.326517 2.485308 0.000000 15 C 7.169053 7.121428 5.421595 2.999780 0.000000 16 C 8.329554 7.989085 5.984367 3.689325 1.405235 17 C 8.721234 8.272587 6.180897 3.986055 2.436127 18 C 8.043179 7.741570 5.847784 3.680197 2.808991 19 C 6.845224 6.857099 5.286028 3.002462 2.431910 20 H 7.112676 7.172965 5.639529 3.392824 1.094127 21 H 9.079795 8.643060 6.573786 4.438491 2.165809 22 H 9.714057 9.107049 6.891335 4.875238 3.428352 23 H 8.608086 8.232461 6.351413 4.425488 3.903877 24 H 6.514395 6.702560 5.415820 3.404104 3.423116 25 C 6.658634 7.771957 7.191593 5.222458 3.728990 26 C 7.473718 8.579648 8.056341 6.223316 4.613576 27 C 7.302922 8.219462 7.750286 6.207712 4.955847 28 C 6.265515 6.946304 6.478138 5.176844 4.513164 29 C 5.272597 5.920781 5.360311 3.910012 3.593842 30 H 8.156166 9.060867 8.639646 7.196072 5.887201 31 H 4.604878 4.934426 4.351514 3.233130 3.733391 32 Pd 5.600536 6.955489 6.667014 4.888000 4.617512 33 H 7.097577 8.320945 7.727350 5.630580 3.964645 34 H 8.427726 9.637714 9.124839 7.219746 5.367960 35 H 6.437425 6.905032 6.508891 5.554308 5.212660 16 17 18 19 20 16 C 0.000000 17 C 1.403464 0.000000 18 C 2.429413 1.406243 0.000000 19 C 2.804553 2.433248 1.401898 0.000000 20 H 2.165412 3.423427 3.903076 3.427682 0.000000 21 H 1.095021 2.170981 3.424191 3.899537 2.484841 22 H 2.170668 1.094765 2.173239 3.425703 4.326110 23 H 3.423551 2.173251 1.094897 2.164914 4.997971 24 H 3.900706 3.428318 2.171493 1.096304 4.331590 25 C 4.999753 5.977549 5.940040 4.915702 3.148283 26 C 5.771326 6.910045 7.077058 6.167140 3.794031 27 C 6.086869 7.343947 7.633759 6.767347 3.967562 28 C 5.689885 6.925933 7.178007 6.290490 3.540936 29 C 4.894412 5.985581 6.051470 5.062958 2.827235 30 H 6.921319 8.227459 8.613015 7.807092 4.855120 31 H 4.958509 5.956147 5.974389 5.012898 3.125453 32 Pd 5.742628 5.926133 5.047141 3.712404 4.907028 33 H 5.147667 5.943778 5.767834 4.735918 3.637009 34 H 6.420773 7.527088 7.718712 6.863498 4.600676 35 H 6.288794 7.552021 7.882224 7.059497 4.224831 21 22 23 24 25 21 H 0.000000 22 H 2.503585 0.000000 23 H 4.331893 2.506209 0.000000 24 H 4.995632 4.333403 2.497202 0.000000 25 C 5.432103 6.974877 6.917953 5.291752 0.000000 26 C 5.969171 7.834811 8.096566 6.635017 1.402453 27 C 6.149174 8.241755 8.698703 7.307284 2.433037 28 C 5.811180 7.847707 8.241639 6.828060 2.805471 29 C 5.246105 6.978513 7.079132 5.527279 2.432386 30 H 6.853843 9.070122 9.687336 8.379360 3.425532 31 H 5.349547 6.931432 6.959263 5.445057 3.427599 32 Pd 6.684574 6.964006 5.595703 3.236140 3.677375 33 H 5.680190 6.928772 6.659044 4.997330 1.096437 34 H 6.563296 8.402014 8.706871 7.314575 2.165468 35 H 6.304315 8.422315 8.945316 7.624094 3.900474 26 27 28 29 30 26 C 0.000000 27 C 1.405714 0.000000 28 C 2.430238 1.404100 0.000000 29 C 2.809211 2.435533 1.404660 0.000000 30 H 2.172548 1.094802 2.170882 3.427637 0.000000 31 H 3.903686 3.424160 2.166279 1.094506 4.327000 32 Pd 5.028175 5.941435 5.786007 4.663099 6.981230 33 H 2.174491 3.429745 3.901766 3.422326 4.335473 34 H 1.094876 2.172898 3.424327 3.904076 2.505527 35 H 3.424714 2.171550 1.095028 2.165881 2.503625 31 32 33 34 35 31 H 0.000000 32 Pd 4.972361 0.000000 33 H 4.329289 3.148217 0.000000 34 H 4.998558 5.557238 2.501624 0.000000 35 H 2.487008 6.744743 4.996720 4.332261 0.000000 Symmetry turned off by external request. Stoichiometry C18H15PPd Framework group C1[X(C18H15PPd)] Deg. of freedom 99 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2192798 0.2184883 0.2091129 Leave Link 202 at Thu Jan 23 21:42:08 2014, MaxMem= 1336934400 cpu: 0.0 (Enter /prod/G09/g09d1/l301.exe) Basis read from chk: "/cescascratch/mbesora/PBEDTolPdPPh3.chk" (5D, 7F) Pseudo-potential data read from chk file. 457 basis functions, 802 primitive gaussians, 479 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1720.4001153531 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0246773317 Hartrees. Nuclear repulsion after empirical dispersion term = 1720.3754380214 Hartrees. No density basis found on file 20724. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 35 GePol: Total number of spheres = 35 GePol: Number of exposed spheres = 35 (100.00%) GePol: Number of points = 2787 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.18D-10 GePol: Maximum weight of points = 0.21314 GePol: Number of points with low weight = 145 GePol: Fraction of low-weight points (<1% of avg) = 5.20% GePol: Cavity surface area = 314.872 Ang**2 GePol: Cavity volume = 294.682 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0118311215 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1720.3636068999 Hartrees. Leave Link 301 at Thu Jan 23 21:42:09 2014, MaxMem= 1336934400 cpu: 1.4 (Enter /prod/G09/g09d1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10968 LenP2D= 32756. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 1.22D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 474 475 475 475 475 MxSgAt= 35 MxSgA2= 35. Leave Link 302 at Thu Jan 23 21:42:11 2014, MaxMem= 1336934400 cpu: 6.9 (Enter /prod/G09/g09d1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 23 21:42:11 2014, MaxMem= 1336934400 cpu: 0.4 (Enter /prod/G09/g09d1/l401.exe) Initial guess from the checkpoint file: "/cescascratch/mbesora/PBEDTolPdPPh3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Jan 23 21:42:13 2014, MaxMem= 1336934400 cpu: 4.3 (Enter /prod/G09/g09d1/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 712691 IEndB= 712691 NGot= 1336934400 MDV= 1336468270 LenX= 1336468270 LenY= 1336238350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 23302107. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 1368. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 2778 743. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-13 for 1456 1419. E= -1163.22777195532 DIIS: error= 1.00D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1163.22777195532 IErMin= 1 ErrMin= 1.00D-09 ErrMax= 1.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-15 BMatP= 1.26D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=1.94D-06 OVMax= 3.34D-08 Cycle 2 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 1.00D+00 E= -1163.22777195533 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.56D-09 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1163.22777195533 IErMin= 1 ErrMin= 1.00D-09 ErrMax= 2.56D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-15 BMatP= 1.26D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.690D+00 0.310D+00 Coeff: 0.690D+00 0.310D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.76D-09 MaxDP=2.57D-07 DE=-1.14D-11 OVMax= 2.60D-08 Error on total polarization charges = 0.05865 SCF Done: E(RPBE-PBE) = -1163.22777196 A.U. after 2 cycles NFock= 2 Conv=0.38D-08 -V/T= 2.0792 KE= 1.077902942197D+03 PE=-6.136768667078D+03 EE= 2.175274346026D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -7.42 (included in total energy above) Leave Link 502 at Thu Jan 23 21:43:24 2014, MaxMem= 1336934400 cpu: 280.6 (Enter /prod/G09/g09d1/l801.exe) Range of M.O.s used for correlation: 1 457 NBasis= 457 NAE= 78 NBE= 78 NFC= 0 NFV= 0 NROrb= 457 NOA= 78 NOB= 78 NVA= 379 NVB= 379 **** Warning!!: The largest alpha MO coefficient is 0.19797494D+03 **** Warning!!: The smallest alpha delta epsilon is 0.79039999D-01 Leave Link 801 at Thu Jan 23 21:43:25 2014, MaxMem= 1336934400 cpu: 0.2 (Enter /prod/G09/g09d1/l1101.exe) Using compressed storage, NAtomX= 35. Will process 36 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10968 LenP2D= 32756. LDataN: DoStor=T MaxTD1= 7 Len= 274 R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Thu Jan 23 21:43:32 2014, MaxMem= 1336934400 cpu: 28.4 (Enter /prod/G09/g09d1/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Jan 23 21:43:33 2014, MaxMem= 1336934400 cpu: 0.8 (Enter /prod/G09/g09d1/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 35. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1336934016. G2DrvN: will do 36 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3507 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 199 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Thu Jan 23 22:05:59 2014, MaxMem= 1336934400 cpu: 5069.2 (Enter /prod/G09/g09d1/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 1336933589 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 7.10D+02 9.71D+00. AX will form 108 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 2.06D+02 4.85D+00. 105 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 9.97D-01 1.13D-01. 105 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 2.88D-03 5.46D-03. 105 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 1.79D-06 1.66D-04. 39 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 6.05D-10 2.21D-06. 30 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 3.16D-11 5.31D-07. 30 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 5.79D-12 2.43D-07. 30 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.71D-12 9.92D-08. 30 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 2.95D-13 4.28D-08. 30 vectors produced by pass 10 Test12= 2.96D-14 1.00D-09 XBig12= 1.28D-14 8.47D-09. 30 vectors produced by pass 11 Test12= 2.96D-14 1.00D-09 XBig12= 2.36D-14 1.54D-08. 30 vectors produced by pass 12 Test12= 2.96D-14 1.00D-09 XBig12= 1.31D-13 3.80D-08. 30 vectors produced by pass 13 Test12= 2.96D-14 1.00D-09 XBig12= 2.68D-14 1.44D-08. 30 vectors produced by pass 14 Test12= 2.96D-14 1.00D-09 XBig12= 4.87D-14 1.69D-08. 30 vectors produced by pass 15 Test12= 2.96D-14 1.00D-09 XBig12= 3.12D-14 1.11D-08. 30 vectors produced by pass 16 Test12= 2.96D-14 1.00D-09 XBig12= 4.22D-14 2.19D-08. 30 vectors produced by pass 17 Test12= 2.96D-14 1.00D-09 XBig12= 2.02D-14 1.36D-08. 30 vectors produced by pass 18 Test12= 2.96D-14 1.00D-09 XBig12= 5.21D-14 1.54D-08. 30 vectors produced by pass 19 Test12= 2.96D-14 1.00D-09 XBig12= 3.36D-14 1.21D-08. 30 vectors produced by pass 20 Test12= 2.96D-14 1.00D-09 XBig12= 4.12D-14 1.42D-08. 30 vectors produced by pass 21 Test12= 2.96D-14 1.00D-09 XBig12= 4.50D-14 1.22D-08. 20 vectors produced by pass 22 Test12= 2.96D-14 1.00D-09 XBig12= 1.17D-14 6.19D-09. 20 vectors produced by pass 23 Test12= 2.96D-14 1.00D-09 XBig12= 7.76D-14 1.96D-08. 18 vectors produced by pass 24 Test12= 2.96D-14 1.00D-09 XBig12= 1.04D-14 6.53D-09. 18 vectors produced by pass 25 Test12= 2.96D-14 1.00D-09 XBig12= 1.45D-14 8.59D-09. 18 vectors produced by pass 26 Test12= 2.96D-14 1.00D-09 XBig12= 2.44D-14 8.78D-09. 18 vectors produced by pass 27 Test12= 2.96D-14 1.00D-09 XBig12= 1.18D-14 6.28D-09. 18 vectors produced by pass 28 Test12= 2.96D-14 1.00D-09 XBig12= 3.62D-14 1.05D-08. 17 vectors produced by pass 29 Test12= 2.96D-14 1.00D-09 XBig12= 7.76D-15 5.90D-09. 17 vectors produced by pass 30 Test12= 2.96D-14 1.00D-09 XBig12= 2.11D-14 8.58D-09. 17 vectors produced by pass 31 Test12= 2.96D-14 1.00D-09 XBig12= 1.23D-14 7.51D-09. 17 vectors produced by pass 32 Test12= 2.96D-14 1.00D-09 XBig12= 1.73D-14 7.86D-09. 17 vectors produced by pass 33 Test12= 2.96D-14 1.00D-09 XBig12= 1.29D-14 6.40D-09. 17 vectors produced by pass 34 Test12= 2.96D-14 1.00D-09 XBig12= 1.30D-14 6.50D-09. 17 vectors produced by pass 35 Test12= 2.96D-14 1.00D-09 XBig12= 1.27D-14 6.63D-09. 17 vectors produced by pass 36 Test12= 2.96D-14 1.00D-09 XBig12= 2.50D-14 1.04D-08. 17 vectors produced by pass 37 Test12= 2.96D-14 1.00D-09 XBig12= 9.21D-15 5.48D-09. 17 vectors produced by pass 38 Test12= 2.96D-14 1.00D-09 XBig12= 1.81D-14 8.25D-09. 17 vectors produced by pass 39 Test12= 2.96D-14 1.00D-09 XBig12= 1.49D-14 7.38D-09. 17 vectors produced by pass 40 Test12= 2.96D-14 1.00D-09 XBig12= 1.87D-14 7.39D-09. 17 vectors produced by pass 41 Test12= 2.96D-14 1.00D-09 XBig12= 1.56D-14 7.49D-09. 10 vectors produced by pass 42 Test12= 2.96D-14 1.00D-09 XBig12= 4.39D-15 3.26D-09. 10 vectors produced by pass 43 Test12= 2.96D-14 1.00D-09 XBig12= 1.64D-14 7.59D-09. 7 vectors produced by pass 44 Test12= 2.96D-14 1.00D-09 XBig12= 4.84D-15 4.15D-09. 7 vectors produced by pass 45 Test12= 2.96D-14 1.00D-09 XBig12= 1.88D-14 6.63D-09. 7 vectors produced by pass 46 Test12= 2.96D-14 1.00D-09 XBig12= 1.44D-14 6.60D-09. 7 vectors produced by pass 47 Test12= 2.96D-14 1.00D-09 XBig12= 1.25D-14 6.65D-09. 7 vectors produced by pass 48 Test12= 2.96D-14 1.00D-09 XBig12= 2.18D-14 8.37D-09. 7 vectors produced by pass 49 Test12= 2.96D-14 1.00D-09 XBig12= 4.63D-15 3.63D-09. 7 vectors produced by pass 50 Test12= 2.96D-14 1.00D-09 XBig12= 2.07D-14 7.35D-09. 7 vectors produced by pass 51 Test12= 2.96D-14 1.00D-09 XBig12= 7.15D-15 5.43D-09. 7 vectors produced by pass 52 Test12= 2.96D-14 1.00D-09 XBig12= 8.18D-15 4.81D-09. 7 vectors produced by pass 53 Test12= 2.96D-14 1.00D-09 XBig12= 2.35D-14 7.49D-09. 7 vectors produced by pass 54 Test12= 2.96D-14 1.00D-09 XBig12= 5.65D-15 3.53D-09. 7 vectors produced by pass 55 Test12= 2.96D-14 1.00D-09 XBig12= 1.73D-14 6.92D-09. 7 vectors produced by pass 56 Test12= 2.96D-14 1.00D-09 XBig12= 3.93D-15 4.56D-09. 7 vectors produced by pass 57 Test12= 2.96D-14 1.00D-09 XBig12= 1.30D-14 6.85D-09. 6 vectors produced by pass 58 Test12= 2.96D-14 1.00D-09 XBig12= 2.90D-15 3.04D-09. 6 vectors produced by pass 59 Test12= 2.96D-14 1.00D-09 XBig12= 8.37D-15 4.92D-09. 6 vectors produced by pass 60 Test12= 2.96D-14 1.00D-09 XBig12= 1.18D-14 6.18D-09. 6 vectors produced by pass 61 Test12= 2.96D-14 1.00D-09 XBig12= 1.29D-14 6.41D-09. 6 vectors produced by pass 62 Test12= 2.96D-14 1.00D-09 XBig12= 1.41D-14 7.47D-09. 6 vectors produced by pass 63 Test12= 2.96D-14 1.00D-09 XBig12= 7.86D-15 4.14D-09. 3 vectors produced by pass 64 Test12= 2.96D-14 1.00D-09 XBig12= 1.74D-15 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 1555 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 351.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Fri Jan 24 02:11:38 2014, MaxMem= 1336934400 cpu: 55070.5 (Enter /prod/G09/g09d1/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -76.34339 -9.91251 -9.91232 -9.91218 -9.90554 Alpha occ. eigenvalues -- -9.90543 -9.90490 -9.90481 -9.90471 -9.90469 Alpha occ. eigenvalues -- -9.90463 -9.90460 -9.90444 -9.90419 -9.90415 Alpha occ. eigenvalues -- -9.90414 -9.90395 -9.90391 -9.90357 -6.33383 Alpha occ. eigenvalues -- -4.55181 -4.55180 -4.54877 -3.23295 -1.96528 Alpha occ. eigenvalues -- -1.94001 -1.93991 -0.78330 -0.77535 -0.77496 Alpha occ. eigenvalues -- -0.70245 -0.67632 -0.67609 -0.67499 -0.67110 Alpha occ. eigenvalues -- -0.67101 -0.59242 -0.54622 -0.54559 -0.54435 Alpha occ. eigenvalues -- -0.53473 -0.53457 -0.50388 -0.46296 -0.46272 Alpha occ. eigenvalues -- -0.44373 -0.40589 -0.40537 -0.40384 -0.39692 Alpha occ. eigenvalues -- -0.39684 -0.39113 -0.37240 -0.37158 -0.37123 Alpha occ. eigenvalues -- -0.36350 -0.36241 -0.33696 -0.32882 -0.32785 Alpha occ. eigenvalues -- -0.32225 -0.30156 -0.30009 -0.29985 -0.28727 Alpha occ. eigenvalues -- -0.28680 -0.28608 -0.23592 -0.23501 -0.23425 Alpha occ. eigenvalues -- -0.22782 -0.22770 -0.22514 -0.18094 -0.18057 Alpha occ. eigenvalues -- -0.15412 -0.15411 -0.14791 Alpha virt. eigenvalues -- -0.06887 -0.05820 -0.05700 -0.05210 -0.03980 Alpha virt. eigenvalues -- -0.03914 -0.03690 -0.01475 -0.01308 -0.00891 Alpha virt. eigenvalues -- 0.00893 0.00949 0.01681 0.02217 0.02343 Alpha virt. eigenvalues -- 0.02891 0.03530 0.03618 0.04140 0.04345 Alpha virt. eigenvalues -- 0.04556 0.04879 0.05220 0.05283 0.06008 Alpha virt. eigenvalues -- 0.06508 0.06560 0.07016 0.07755 0.08056 Alpha virt. eigenvalues -- 0.08123 0.08263 0.08440 0.08508 0.08815 Alpha virt. eigenvalues -- 0.10094 0.10223 0.10543 0.10659 0.10920 Alpha virt. eigenvalues -- 0.11459 0.11538 0.11592 0.11894 0.12278 Alpha virt. eigenvalues -- 0.12341 0.12515 0.13147 0.13254 0.14046 Alpha virt. eigenvalues -- 0.14974 0.15101 0.15517 0.15706 0.15873 Alpha virt. eigenvalues -- 0.16224 0.16401 0.16610 0.17074 0.17368 Alpha virt. eigenvalues -- 0.17447 0.17654 0.17701 0.17973 0.18346 Alpha virt. eigenvalues -- 0.18504 0.19796 0.19974 0.20127 0.20319 Alpha virt. eigenvalues -- 0.20440 0.20799 0.20966 0.21095 0.21601 Alpha virt. eigenvalues -- 0.21934 0.22146 0.22692 0.22798 0.23114 Alpha virt. eigenvalues -- 0.23299 0.23532 0.23653 0.23770 0.24013 Alpha virt. eigenvalues -- 0.24140 0.24550 0.24850 0.25078 0.25522 Alpha virt. eigenvalues -- 0.25745 0.25788 0.26067 0.26232 0.26376 Alpha virt. eigenvalues -- 0.26558 0.26917 0.27150 0.27827 0.28037 Alpha virt. eigenvalues -- 0.28663 0.28933 0.29154 0.29548 0.30008 Alpha virt. eigenvalues -- 0.30059 0.30218 0.30466 0.30552 0.30705 Alpha virt. eigenvalues -- 0.30995 0.31337 0.32036 0.33532 0.33924 Alpha virt. eigenvalues -- 0.34278 0.35275 0.35422 0.35600 0.35808 Alpha virt. eigenvalues -- 0.36090 0.36405 0.37048 0.37554 0.37630 Alpha virt. eigenvalues -- 0.41269 0.42543 0.43482 0.45486 0.48132 Alpha virt. eigenvalues -- 0.48383 0.51997 0.53171 0.53209 0.55083 Alpha virt. eigenvalues -- 0.58286 0.58875 0.60799 0.62007 0.62368 Alpha virt. eigenvalues -- 0.64195 0.64993 0.65080 0.66747 0.67010 Alpha virt. eigenvalues -- 0.67301 0.67852 0.68278 0.68644 0.69030 Alpha virt. eigenvalues -- 0.69387 0.69636 0.69780 0.70500 0.71167 Alpha virt. eigenvalues -- 0.71253 0.71542 0.71895 0.72961 0.73146 Alpha virt. eigenvalues -- 0.73253 0.74696 0.75136 0.75306 0.76996 Alpha virt. eigenvalues -- 0.77583 0.78129 0.78650 0.79172 0.79599 Alpha virt. eigenvalues -- 0.81700 0.81889 0.82941 0.84326 0.84785 Alpha virt. eigenvalues -- 0.85401 0.85595 0.85942 0.86125 0.87808 Alpha virt. eigenvalues -- 0.88002 0.88222 0.88965 0.89139 0.89254 Alpha virt. eigenvalues -- 0.89556 0.89778 0.91146 0.92289 0.92822 Alpha virt. eigenvalues -- 0.94064 0.96278 0.96683 0.96885 0.98505 Alpha virt. eigenvalues -- 0.98767 0.99154 1.00587 1.01514 1.01616 Alpha virt. eigenvalues -- 1.02765 1.03906 1.04107 1.05890 1.06415 Alpha virt. eigenvalues -- 1.07058 1.09461 1.10223 1.10879 1.12240 Alpha virt. eigenvalues -- 1.12612 1.12883 1.14139 1.15143 1.17029 Alpha virt. eigenvalues -- 1.17250 1.18413 1.18945 1.19480 1.20364 Alpha virt. eigenvalues -- 1.21121 1.21869 1.23903 1.24600 1.25322 Alpha virt. eigenvalues -- 1.27042 1.30383 1.30928 1.31715 1.32204 Alpha virt. eigenvalues -- 1.33266 1.33444 1.33689 1.34233 1.34463 Alpha virt. eigenvalues -- 1.35338 1.35423 1.35570 1.36053 1.36476 Alpha virt. eigenvalues -- 1.36835 1.37657 1.39402 1.40421 1.41803 Alpha virt. eigenvalues -- 1.42099 1.43135 1.44927 1.47909 1.48340 Alpha virt. eigenvalues -- 1.49641 1.55558 1.56150 1.61754 1.72496 Alpha virt. eigenvalues -- 1.72741 1.75505 1.77525 1.77763 1.78543 Alpha virt. eigenvalues -- 1.81442 1.83326 1.83494 1.84817 1.84954 Alpha virt. eigenvalues -- 1.85149 1.87780 1.88195 1.88229 1.90668 Alpha virt. eigenvalues -- 1.91120 1.91645 1.92007 1.92154 1.92177 Alpha virt. eigenvalues -- 1.93424 1.93450 1.93597 1.96210 1.96323 Alpha virt. eigenvalues -- 1.96530 1.97416 1.97959 1.98346 2.01765 Alpha virt. eigenvalues -- 2.01987 2.02172 2.05331 2.05618 2.07115 Alpha virt. eigenvalues -- 2.07497 2.07890 2.11758 2.19555 2.19639 Alpha virt. eigenvalues -- 2.19770 2.22454 2.22543 2.25080 2.26671 Alpha virt. eigenvalues -- 2.29838 2.30001 2.30703 2.30902 2.30957 Alpha virt. eigenvalues -- 2.31122 2.31174 2.31217 2.33477 2.33510 Alpha virt. eigenvalues -- 2.33902 2.39307 2.39586 2.39641 2.44216 Alpha virt. eigenvalues -- 2.44343 2.44411 2.44524 2.44715 2.45459 Alpha virt. eigenvalues -- 2.46962 2.47130 2.47765 2.49060 2.49663 Alpha virt. eigenvalues -- 2.49971 2.50093 2.50966 2.51267 2.51301 Alpha virt. eigenvalues -- 2.54047 2.54057 2.54148 2.59099 2.59364 Alpha virt. eigenvalues -- 2.59596 2.62247 2.62674 2.63770 2.64003 Alpha virt. eigenvalues -- 2.64093 2.65577 2.69147 2.69759 2.69894 Alpha virt. eigenvalues -- 2.74338 2.75167 2.75557 2.87440 2.87633 Alpha virt. eigenvalues -- 2.89247 2.96516 2.96853 2.96897 3.09774 Alpha virt. eigenvalues -- 3.10329 3.11228 3.18682 3.18743 3.18794 Alpha virt. eigenvalues -- 3.20710 3.20919 3.21248 3.21946 3.22000 Alpha virt. eigenvalues -- 3.22117 3.34427 3.35443 3.35671 3.44954 Alpha virt. eigenvalues -- 3.45081 3.45438 3.78925 3.78986 3.79069 Alpha virt. eigenvalues -- 39.92789 39.93188 40.27562 51.64209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 28.390884 -3.541300 -2.070633 -2.112865 -0.118583 -0.998601 2 C -3.541300 29.773422 -0.156776 -0.334928 0.068919 -0.267093 3 C -2.070633 -0.156776 27.564543 -0.237807 1.364958 0.379630 4 C -2.112865 -0.334928 -0.237807 27.701178 -10.924749 -0.842347 5 C -0.118583 0.068919 1.364958 -10.924749 36.111670 -0.924718 6 C -0.998601 -0.267093 0.379630 -0.842347 -0.924718 8.772147 7 C 0.163519 -0.287122 -0.082744 -2.304713 1.068788 0.269219 8 C -1.414934 1.224777 -0.236863 0.101085 -2.001293 0.559119 9 C -0.025373 -0.097830 -2.267917 -4.508686 -18.445519 -1.448314 10 H 0.042494 0.008800 0.022469 0.005889 0.221350 -0.039765 11 H 0.002918 0.001060 0.000063 0.056274 -0.050807 0.298305 12 H 0.000107 0.000404 -0.000344 -0.002712 0.005250 0.003172 13 H 0.008845 0.004038 0.006501 0.068164 -0.010633 0.021514 14 H -0.017756 -0.031448 -0.008467 0.085316 0.017128 0.006461 15 C -1.913402 -0.970182 -2.823117 -0.935525 2.243271 0.130458 16 C -0.384901 -0.230529 -0.765986 0.884751 0.076634 0.040298 17 C 0.061532 -0.083963 -2.379929 -0.261269 -0.075503 -0.002821 18 C -0.807578 0.183842 -1.056668 -0.497384 -0.428408 -0.019071 19 C 1.008129 0.303536 -11.854332 1.094013 -3.769023 -0.223457 20 H 0.011248 -0.014864 0.107092 -0.015952 -0.001038 -0.000011 21 H 0.009834 0.007052 0.060773 0.002703 0.000117 0.000025 22 H 0.000111 -0.000287 -0.003563 0.000961 0.000034 0.000000 23 H 0.001497 0.000360 0.061341 0.001062 0.000619 0.000022 24 H 0.048841 0.021799 0.018010 -0.016709 -0.005373 -0.001315 25 C 3.325114 -12.763068 -0.147972 0.737106 -4.572960 -0.146493 26 C -0.562492 -0.624352 -0.347092 0.287948 -0.156823 -0.017508 27 C 0.221049 -2.750989 -0.224334 -0.094549 0.054328 0.017111 28 C -1.464211 -0.611199 0.972681 -0.393985 0.322647 0.288323 29 C -2.729428 -3.310668 0.136542 -1.505742 5.739848 0.493394 30 H 0.000211 -0.002031 0.000800 -0.000461 0.000166 0.000080 31 H -0.002235 0.171031 -0.045523 0.021273 0.101531 -0.007140 32 Pd 0.069785 0.078143 -0.153311 -0.210725 0.443365 0.033925 33 H 0.059328 -0.005367 0.003176 0.024710 -0.013100 -0.000524 34 H 0.002336 0.054882 -0.000809 -0.000016 0.000915 -0.000016 35 H 0.009639 0.063850 0.005434 0.006190 -0.002073 -0.000089 7 8 9 10 11 12 1 P 0.163519 -1.414934 -0.025373 0.042494 0.002918 0.000107 2 C -0.287122 1.224777 -0.097830 0.008800 0.001060 0.000404 3 C -0.082744 -0.236863 -2.267917 0.022469 0.000063 -0.000344 4 C -2.304713 0.101085 -4.508686 0.005889 0.056274 -0.002712 5 C 1.068788 -2.001293 -18.445519 0.221350 -0.050807 0.005250 6 C 0.269219 0.559119 -1.448314 -0.039765 0.298305 0.003172 7 C 6.110018 -0.284712 0.979912 0.002759 -0.013776 0.292177 8 C -0.284712 16.597974 -7.982253 0.003125 0.001748 0.000266 9 C 0.979912 -7.982253 37.326645 0.036661 0.014494 0.011564 10 H 0.002759 0.003125 0.036661 0.543922 -0.005599 -0.000139 11 H -0.013776 0.001748 0.014494 -0.005599 0.543049 -0.005484 12 H 0.292177 0.000266 0.011564 -0.000139 -0.005484 0.543448 13 H -0.033740 0.367089 -0.112133 0.000014 -0.000147 -0.005398 14 H -0.005545 -0.175030 0.332006 -0.000143 0.000014 -0.000144 15 C -0.012227 0.311480 -2.196352 0.001433 -0.000443 -0.000098 16 C -0.042279 -0.005959 -0.613312 0.000246 -0.000017 -0.000014 17 C 0.012078 -0.003569 0.329946 -0.000112 0.000002 0.000001 18 C 0.021339 0.326831 0.864877 -0.000290 0.000006 0.000037 19 C 0.067826 -0.612872 4.700523 -0.012987 0.000779 0.000076 20 H -0.000275 0.005152 0.001558 0.000000 0.000000 0.000000 21 H -0.000056 0.000200 -0.002792 0.000000 0.000000 0.000000 22 H -0.000010 -0.000289 -0.000990 0.000000 0.000000 0.000000 23 H -0.000068 0.000185 -0.002203 0.000000 0.000000 0.000000 24 H 0.001035 0.002760 0.026339 0.000000 0.000000 0.000000 25 C -0.065416 -0.020528 2.898620 0.006427 0.000850 -0.000007 26 C -0.004094 0.057018 0.053958 0.001183 -0.000003 -0.000005 27 C 0.014428 -0.067340 0.009856 0.000609 -0.000031 0.000000 28 C 0.027342 -0.062389 -0.302954 -0.005075 -0.000097 -0.000201 29 C 0.291206 -0.595203 -3.297981 0.001321 -0.002493 -0.000439 30 H 0.000002 -0.000019 -0.000084 0.000000 0.000000 0.000000 31 H 0.000566 0.004217 -0.075382 -0.000114 -0.000004 0.000000 32 Pd -0.016702 0.084365 -0.392015 0.004403 -0.000150 -0.000063 33 H -0.000068 0.000003 0.000824 -0.000003 0.000000 0.000000 34 H 0.000002 -0.000019 -0.000572 0.000000 0.000000 0.000000 35 H -0.000474 -0.000526 -0.003554 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 P 0.008845 -0.017756 -1.913402 -0.384901 0.061532 -0.807578 2 C 0.004038 -0.031448 -0.970182 -0.230529 -0.083963 0.183842 3 C 0.006501 -0.008467 -2.823117 -0.765986 -2.379929 -1.056668 4 C 0.068164 0.085316 -0.935525 0.884751 -0.261269 -0.497384 5 C -0.010633 0.017128 2.243271 0.076634 -0.075503 -0.428408 6 C 0.021514 0.006461 0.130458 0.040298 -0.002821 -0.019071 7 C -0.033740 -0.005545 -0.012227 -0.042279 0.012078 0.021339 8 C 0.367089 -0.175030 0.311480 -0.005959 -0.003569 0.326831 9 C -0.112133 0.332006 -2.196352 -0.613312 0.329946 0.864877 10 H 0.000014 -0.000143 0.001433 0.000246 -0.000112 -0.000290 11 H -0.000147 0.000014 -0.000443 -0.000017 0.000002 0.000006 12 H -0.005398 -0.000144 -0.000098 -0.000014 0.000001 0.000037 13 H 0.543885 -0.006173 -0.003040 -0.000210 -0.000527 -0.000157 14 H -0.006173 0.552484 -0.063476 -0.011266 0.005196 -0.001755 15 C -0.003040 -0.063476 34.107129 -6.102626 0.622596 -1.589441 16 C -0.000210 -0.011266 -6.102626 15.476106 -0.083260 0.351539 17 C -0.000527 0.005196 0.622596 -0.083260 6.127027 0.370273 18 C -0.000157 -0.001755 -1.589441 0.351539 0.370273 8.729413 19 C -0.003260 0.131879 -17.463586 -2.625890 1.265224 -0.398680 20 H 0.000000 -0.000218 0.284233 -0.165879 -0.007915 0.009389 21 H 0.000000 -0.000005 -0.102272 0.360742 -0.029134 0.018382 22 H 0.000000 0.000000 0.012197 0.000236 0.292342 -0.000522 23 H 0.000000 -0.000007 0.011922 0.003957 -0.020114 0.294651 24 H 0.000000 -0.000290 0.042007 0.003077 0.003162 -0.047028 25 C 0.000223 -0.005516 4.187013 -0.029140 0.052627 -0.052004 26 C 0.000044 -0.000223 0.557108 0.245544 0.011285 -0.004221 27 C -0.000088 -0.000240 0.264234 0.021025 0.011890 -0.004704 28 C -0.000177 0.011744 -0.489936 -0.234714 -0.050659 0.049938 29 C -0.003849 0.018955 -2.134595 -0.099141 0.021403 -0.012588 30 H 0.000000 0.000000 -0.000926 -0.000271 -0.000010 0.000001 31 H -0.000005 -0.000395 0.037913 0.012185 0.000484 -0.001706 32 Pd 0.000152 0.000412 -0.218592 0.088626 -0.022558 0.033290 33 H 0.000000 0.000000 -0.005333 -0.000773 0.000277 0.000823 34 H 0.000000 0.000000 -0.000540 0.000363 -0.000009 -0.000017 35 H 0.000000 0.000000 -0.005261 -0.000236 -0.000131 0.000049 19 20 21 22 23 24 1 P 1.008129 0.011248 0.009834 0.000111 0.001497 0.048841 2 C 0.303536 -0.014864 0.007052 -0.000287 0.000360 0.021799 3 C -11.854332 0.107092 0.060773 -0.003563 0.061341 0.018010 4 C 1.094013 -0.015952 0.002703 0.000961 0.001062 -0.016709 5 C -3.769023 -0.001038 0.000117 0.000034 0.000619 -0.005373 6 C -0.223457 -0.000011 0.000025 0.000000 0.000022 -0.001315 7 C 0.067826 -0.000275 -0.000056 -0.000010 -0.000068 0.001035 8 C -0.612872 0.005152 0.000200 -0.000289 0.000185 0.002760 9 C 4.700523 0.001558 -0.002792 -0.000990 -0.002203 0.026339 10 H -0.012987 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000779 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000076 0.000000 0.000000 0.000000 0.000000 0.000000 13 H -0.003260 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.131879 -0.000218 -0.000005 0.000000 -0.000007 -0.000290 15 C -17.463586 0.284233 -0.102272 0.012197 0.011922 0.042007 16 C -2.625890 -0.165879 0.360742 0.000236 0.003957 0.003077 17 C 1.265224 -0.007915 -0.029134 0.292342 -0.020114 0.003162 18 C -0.398680 0.009389 0.018382 -0.000522 0.294651 -0.047028 19 C 35.874558 0.020705 -0.009090 0.009001 -0.044610 0.212012 20 H 0.020705 0.551421 -0.006190 -0.000143 0.000014 -0.000140 21 H -0.009090 -0.006190 0.543682 -0.005391 -0.000146 0.000014 22 H 0.009001 -0.000143 -0.005391 0.543228 -0.005463 -0.000139 23 H -0.044610 0.000014 -0.000146 -0.005463 0.542931 -0.005545 24 H 0.212012 -0.000140 0.000014 -0.000139 -0.005545 0.544879 25 C -3.352975 0.062211 -0.000687 0.000184 0.000716 -0.006546 26 C -0.246321 -0.018423 0.000293 0.000036 0.000009 0.000083 27 C -0.065889 0.004248 -0.000508 0.000005 0.000000 -0.000099 28 C 0.128713 0.027443 -0.001572 -0.000047 -0.000018 -0.000295 29 C 2.143818 -0.018225 -0.005353 -0.000156 -0.000541 -0.004459 30 H 0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 31 H -0.010243 -0.000655 0.000001 0.000000 0.000000 0.000000 32 Pd 0.140537 0.000080 0.000103 -0.000031 -0.000035 0.003347 33 H 0.008082 -0.000096 0.000000 0.000000 0.000000 0.000000 34 H 0.000243 -0.000004 0.000000 0.000000 0.000000 0.000000 35 H 0.000382 -0.000002 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 P 3.325114 -0.562492 0.221049 -1.464211 -2.729428 0.000211 2 C -12.763068 -0.624352 -2.750989 -0.611199 -3.310668 -0.002031 3 C -0.147972 -0.347092 -0.224334 0.972681 0.136542 0.000800 4 C 0.737106 0.287948 -0.094549 -0.393985 -1.505742 -0.000461 5 C -4.572960 -0.156823 0.054328 0.322647 5.739848 0.000166 6 C -0.146493 -0.017508 0.017111 0.288323 0.493394 0.000080 7 C -0.065416 -0.004094 0.014428 0.027342 0.291206 0.000002 8 C -0.020528 0.057018 -0.067340 -0.062389 -0.595203 -0.000019 9 C 2.898620 0.053958 0.009856 -0.302954 -3.297981 -0.000084 10 H 0.006427 0.001183 0.000609 -0.005075 0.001321 0.000000 11 H 0.000850 -0.000003 -0.000031 -0.000097 -0.002493 0.000000 12 H -0.000007 -0.000005 0.000000 -0.000201 -0.000439 0.000000 13 H 0.000223 0.000044 -0.000088 -0.000177 -0.003849 0.000000 14 H -0.005516 -0.000223 -0.000240 0.011744 0.018955 0.000000 15 C 4.187013 0.557108 0.264234 -0.489936 -2.134595 -0.000926 16 C -0.029140 0.245544 0.021025 -0.234714 -0.099141 -0.000271 17 C 0.052627 0.011285 0.011890 -0.050659 0.021403 -0.000010 18 C -0.052004 -0.004221 -0.004704 0.049938 -0.012588 0.000001 19 C -3.352975 -0.246321 -0.065889 0.128713 2.143818 0.000012 20 H 0.062211 -0.018423 0.004248 0.027443 -0.018225 0.000000 21 H -0.000687 0.000293 -0.000508 -0.001572 -0.005353 0.000000 22 H 0.000184 0.000036 0.000005 -0.000047 -0.000156 0.000000 23 H 0.000716 0.000009 0.000000 -0.000018 -0.000541 0.000000 24 H -0.006546 0.000083 -0.000099 -0.000295 -0.004459 0.000000 25 C 35.459033 -1.104852 1.413005 -3.083417 -16.629643 0.005693 26 C -1.104852 8.849117 0.266464 0.336343 -1.465868 0.008035 27 C 1.413005 0.266464 6.286381 -0.130068 0.696030 0.289817 28 C -3.083417 0.336343 -0.130068 14.996536 -4.388792 0.002502 29 C -16.629643 -1.465868 0.696030 -4.388792 32.291521 0.005828 30 H 0.005693 0.008035 0.289817 0.002502 0.005828 0.542921 31 H 0.041812 0.012951 -0.013421 -0.193409 0.235564 -0.000143 32 Pd -0.024791 -0.010957 -0.018034 0.060724 -0.077430 -0.000071 33 H 0.226924 -0.041756 0.006153 -0.001614 0.037293 -0.000137 34 H -0.045707 0.304186 -0.016066 0.004260 0.005032 -0.005485 35 H -0.005280 0.016132 -0.030063 0.337356 -0.082629 -0.005391 31 32 33 34 35 1 P -0.002235 0.069785 0.059328 0.002336 0.009639 2 C 0.171031 0.078143 -0.005367 0.054882 0.063850 3 C -0.045523 -0.153311 0.003176 -0.000809 0.005434 4 C 0.021273 -0.210725 0.024710 -0.000016 0.006190 5 C 0.101531 0.443365 -0.013100 0.000915 -0.002073 6 C -0.007140 0.033925 -0.000524 -0.000016 -0.000089 7 C 0.000566 -0.016702 -0.000068 0.000002 -0.000474 8 C 0.004217 0.084365 0.000003 -0.000019 -0.000526 9 C -0.075382 -0.392015 0.000824 -0.000572 -0.003554 10 H -0.000114 0.004403 -0.000003 0.000000 0.000000 11 H -0.000004 -0.000150 0.000000 0.000000 0.000000 12 H 0.000000 -0.000063 0.000000 0.000000 0.000000 13 H -0.000005 0.000152 0.000000 0.000000 0.000000 14 H -0.000395 0.000412 0.000000 0.000000 0.000000 15 C 0.037913 -0.218592 -0.005333 -0.000540 -0.005261 16 C 0.012185 0.088626 -0.000773 0.000363 -0.000236 17 C 0.000484 -0.022558 0.000277 -0.000009 -0.000131 18 C -0.001706 0.033290 0.000823 -0.000017 0.000049 19 C -0.010243 0.140537 0.008082 0.000243 0.000382 20 H -0.000655 0.000080 -0.000096 -0.000004 -0.000002 21 H 0.000001 0.000103 0.000000 0.000000 0.000000 22 H 0.000000 -0.000031 0.000000 0.000000 0.000000 23 H 0.000000 -0.000035 0.000000 0.000000 0.000000 24 H 0.000000 0.003347 0.000000 0.000000 0.000000 25 C 0.041812 -0.024791 0.226924 -0.045707 -0.005280 26 C 0.012951 -0.010957 -0.041756 0.304186 0.016132 27 C -0.013421 -0.018034 0.006153 -0.016066 -0.030063 28 C -0.193409 0.060724 -0.001614 0.004260 0.337356 29 C 0.235564 -0.077430 0.037293 0.005032 -0.082629 30 H -0.000143 -0.000071 -0.000137 -0.005485 -0.005391 31 H 0.552406 0.001486 -0.000138 0.000014 -0.006081 32 Pd 0.001486 18.063939 0.003534 0.000220 0.000110 33 H -0.000138 0.003534 0.542897 -0.005470 0.000014 34 H 0.000014 0.000220 -0.005470 0.542584 -0.000145 35 H -0.006081 0.000110 0.000014 -0.000145 0.543499 Mulliken charges: 1 1 P -0.273129 2 C 0.118080 3 C 0.160174 4 C 0.122502 5 C -0.340935 6 C -0.373921 7 C -0.168192 8 C -0.183594 9 C 0.188434 10 H 0.161123 11 H 0.159485 12 H 0.158544 13 H 0.159068 14 H 0.166500 15 C 0.217972 16 C -0.168926 17 C -0.165861 18 C -0.332457 19 C -0.416832 20 H 0.165234 21 H 0.159275 22 H 0.158695 23 H 0.159463 24 H 0.160575 25 C -0.360557 26 C -0.402750 27 C -0.160212 28 C -0.151722 29 C 0.247467 30 H 0.158962 31 H 0.163161 32 Pd 0.034913 33 H 0.160343 34 H 0.159838 35 H 0.159279 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P -0.273129 2 C 0.118080 3 C 0.160174 4 C 0.122502 5 C -0.179813 6 C -0.214436 7 C -0.009649 8 C -0.024526 9 C 0.354935 15 C 0.383206 16 C -0.009651 17 C -0.007166 18 C -0.172994 19 C -0.256257 25 C -0.200214 26 C -0.242912 27 C -0.001249 28 C 0.007556 29 C 0.410628 32 Pd 0.034913 APT charges: 1 1 P 1.275828 2 C -0.218680 3 C -0.233471 4 C -0.225029 5 C -0.114307 6 C 0.000414 7 C -0.052479 8 C -0.050110 9 C -0.121404 10 H 0.068312 11 H 0.022917 12 H 0.032888 13 H 0.024118 14 H 0.066526 15 C -0.108477 16 C -0.054967 17 C -0.068862 18 C 0.003928 19 C -0.108161 20 H 0.071817 21 H 0.026715 22 H 0.034955 23 H 0.028173 24 H 0.069546 25 C -0.118897 26 C -0.025385 27 C -0.062020 28 C -0.007682 29 C -0.133675 30 H 0.034882 31 H 0.064679 32 Pd -0.248003 33 H 0.079965 34 H 0.027936 35 H 0.018011 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.275828 2 C -0.218680 3 C -0.233471 4 C -0.225029 5 C -0.045996 6 C 0.023330 7 C -0.019591 8 C -0.025992 9 C -0.054878 15 C -0.036660 16 C -0.028253 17 C -0.033908 18 C 0.032101 19 C -0.038615 25 C -0.038931 26 C 0.002551 27 C -0.027138 28 C 0.010330 29 C -0.068995 32 Pd -0.248003 Electronic spatial extent (au): = 6409.2365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9129 Y= -0.0578 Z= 0.7645 Tot= 1.1921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -130.3427 YY= -130.5543 ZZ= -128.2591 XY= 0.2224 XZ= 0.1674 YZ= -0.1231 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6240 YY= -0.8356 ZZ= 1.4596 XY= 0.2224 XZ= 0.1674 YZ= -0.1231 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -288.4250 YYY= 44.9130 ZZZ= -68.3465 XYY= -102.5263 XXY= -16.1239 XXZ= -45.2540 XZZ= -79.0346 YZZ= -18.0132 YYZ= -1.5155 XYZ= -21.2063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2848.5008 YYYY= -3261.0026 ZZZZ= -2744.8484 XXXY= -19.2355 XXXZ= -433.1505 YYYX= 48.3200 YYYZ= -34.0156 ZZZX= -440.0390 ZZZY= 13.8068 XXYY= -1152.1689 XXZZ= -879.3381 YYZZ= -897.0439 XXYZ= -46.0192 YYXZ= -118.6354 ZZXY= -7.5353 N-N= 1.720363606900D+03 E-N=-6.136768668029D+03 KE= 1.077902942197D+03 Exact polarizability: 347.291 -1.154 356.694 12.310 1.321 350.980 Approx polarizability: 569.523 1.245 553.606 -12.262 0.660 585.840 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jan 24 02:11:49 2014, MaxMem= 1336934400 cpu: 19.9 (Enter /prod/G09/g09d1/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 2nd derivatives to the Hessian. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 55028 LenC2= 10968 LenP2D= 32756. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 199 Leave Link 701 at Fri Jan 24 02:13:01 2014, MaxMem= 1336934400 cpu: 280.5 (Enter /prod/G09/g09d1/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jan 24 02:13:01 2014, MaxMem= 1336934400 cpu: 0.1 (Enter /prod/G09/g09d1/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Fri Jan 24 02:31:11 2014, MaxMem= 1336934400 cpu: 4317.6 (Enter /prod/G09/g09d1/l716.exe) Dipole =-3.59151924D-01-2.27260831D-02 3.00776721D-01 Polarizability= 3.47290989D+02-1.15397879D+00 3.56693559D+02 1.23100205D+01 1.32067520D+00 3.50980017D+02 Full mass-weighted force constant matrix: Low frequencies --- -11.4597 -4.7106 -1.2277 -0.0014 0.0006 0.0013 Low frequencies --- 20.4620 38.1566 42.6153 Diagonal vibrational polarizability: 28.2016589 26.4800164 30.9263885 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: