8.0 Molcas service pack 1 Thu Jan 21 09:49:49 2016 RASSCF 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 1 1 1 1 1 1 1 1 1 1 1 1 240.13799999999998 C|ano-rcc|||4s3p2d1f|| C1 0.000000000 0.000000000 0.742000000 C2 0.000000000 0.000000000 3.431160000 C3 2.411990000 0.000000000 3.389010000 N|ano-rcc|||4s3p2d1f|| N1 1.191910000 0.000000000 1.320760000 N2 1.156210000 0.000000000 2.684300000 O|ano-rcc|||4s3p2d1f|| O 0.000000000 0.000000000 4.650160000 H|ano-rcc|||3s2p1d|| H1 2.226090000 0.000000000 4.462020000 H2 2.979780000 0.889170000 3.118970000 &SEWARD &END High Cholesky Symmetry X Y Z End of Input &RASSCF &END Nactel 2 0 0 Spin 3 Symmetry 5 Inactive 16 11 4 2 15 11 4 2 RAS2 0 0 0 1 0 0 0 1 End of Input &CASPT2 &END IPEA 0.00 End of Input 6.000000 6.000000 s p d f 14 9 4 3 4 3 2 1 7.000000 7.000000 s p d f 14 9 4 3 4 3 2 1 8.000000 8.000000 s p d f 14 9 4 3 4 3 2 1 1.000000 1.000000 s p d 8 4 3 3 2 1 Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals (point charge) One-Electron Hamiltonian integrals Relativistic Douglas-Kroll-Hess integrals: - Parametrization : EXP - DKH order of Hamiltonian: 2 - DKH order of Properties : 0 - multipole moment operators - electric potential operators - contact operators Atomic mean-field integrals Cholesky decomposed two-electron repulsion integrals - CD Threshold: 0.10E-07 Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane x y xy, Rz z xz, Ry yz, Rx I D2h E s(yz) s(xz) C2(z) s(xy) C2(y) C2(x) i ag b3u b2u b1g b1u b2g b3g au 1 1 1 1 1 1 1 1 1 -1 1 -1 1 -1 1 -1 1 1 -1 -1 1 1 -1 -1 1 -1 -1 1 1 -1 -1 1 1 1 1 1 -1 -1 -1 -1 1 -1 1 -1 -1 1 -1 1 1 1 -1 -1 -1 -1 1 1 1 -1 -1 1 -1 1 1 -1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 1 1 1 1 1 1 1 1 1 1 1 1 240.13799999999998 Thu Jan 21 12:27:11 2016 6 6 6 7 7 8 1 1 6 6 6 6 6 7 7 7 7 7 7 8 1 1 1 1 1 1 1 1 1 1 240.13799999999995 130 2 0 0 65 2 641 1.0 5 1 2 3 4 5 6 7 8 ag b3u b2u b1g b1u b2g b3g au 0 0 0 0 0 0 0 0 16 11 4 2 15 11 4 2 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 107 94 65 54 108 94 65 54 0 0 0 0 0 0 0 0 123 105 69 57 123 105 69 57 1 1 1 1 1 1 0.05 1 -895.905593 4 8 1 u u 1.00000 1.00000 1 4 8 1.000000 1.000000 130 2 0 0 65 2 641 1.0 5 1 2 3 4 5 6 7 8 ag b3u b2u b1g b1u b2g b3g au 0 0 0 0 0 0 0 0 16 11 4 2 15 11 4 2 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 107 94 65 54 108 94 65 54 0 0 0 0 0 0 0 0 123 105 69 57 123 105 69 57 1 1 1 1 1 Thu Jan 21 12:38:36 2016 1 132.000000 -0.000000 C1 C2 C3 N1 N2 O H1 H2 1s 2s 2px 2pz 2py 3s 3px 3pz 3py 4s 3d2+ 3d1+ 3d0 3d1- 3d2- 4px 4pz 4py 4d2+ 4d1+ 4d0 4d1- 4d2- 4f3+ 4f2+ 4f1+ 4f0 4f1- 4f2- 4f3- 6.4110 6.0101 6.3362 6.8680 6.7237 8.5613 0.8140 0.8835 -0.4110 -0.0101 -0.3362 0.1320 0.2763 -0.5613 0.1860 0.1165 2.0027 2.0030 2.0024 2.0005 1.9990 1.9975 0.8132 0.8785 1.6105 1.4204 1.4489 1.3972 1.0668 1.8797 -0.0083 -0.0060 0.7508 0.7303 0.7886 1.3693 1.1255 1.8363 0.0111 0.0084 0.8523 0.6321 0.9704 0.9545 1.0068 1.3121 0.0005 0.0092 0.9057 0.6903 0.9936 1.1380 1.5832 1.5548 0.0113 0.0052 0.0255 0.0479 0.0272 -0.0402 -0.0786 -0.0196 -0.0048 -0.0056 0.0555 0.0427 0.0075 -0.0374 -0.0468 -0.0204 -0.0004 -0.0016 -0.0191 0.0562 -0.0106 -0.0083 -0.0264 -0.0179 -0.0130 -0.0022 -0.0135 -0.0171 -0.0234 -0.0053 -0.0269 -0.0069 -0.0008 -0.0073 0.0027 0.0047 0.0034 0.0038 0.0002 0.0003 0.0000 0.0000 0.0408 0.0249 0.0185 0.0067 0.0047 0.0006 0.0003 0.0017 0.0387 0.1397 0.0227 0.0141 0.0352 0.0087 0.0019 0.0006 0.0479 0.0282 0.0233 0.0272 0.0297 0.0153 0.0004 0.0008 0.0234 0.0945 0.0066 0.0200 0.0177 0.0135 0.0021 0.0010 0.0542 0.0468 0.0406 0.0148 0.0138 0.0002 0.0004 0.0007 -0.0045 -0.0011 -0.0003 0.0003 0.0002 -0.0016 0.0000 0.0000 -0.0009 -0.0078 -0.0010 0.0011 0.0015 0.0036 0.0000 0.0000 -0.0013 -0.0009 -0.0013 -0.0014 -0.0028 0.0001 0.0000 0.0000 0.0012 0.0025 0.0012 -0.0025 -0.0021 0.0002 0.0000 0.0000 0.0011 0.0038 0.0006 -0.0011 -0.0003 0.0006 0.0000 0.0000 -0.0045 0.0047 -0.0007 -0.0003 0.0028 -0.0021 0.0000 0.0000 0.0018 0.0068 -0.0001 0.0024 0.0028 0.0016 0.0000 0.0000 0.0042 0.0022 0.0015 0.0019 0.0029 0.0000 0.0000 0.0000 0.0025 0.0022 0.0029 0.0003 0.0010 0.0000 0.0000 0.0000 0.0033 0.0041 0.0023 0.0005 0.0006 0.0001 0.0000 0.0000 0.0129 0.0192 0.0028 0.0034 0.0057 0.0017 0.0000 0.0000 0.0032 0.0062 0.0029 0.0025 0.0020 0.0011 0.0000 0.0000 0.0024 0.0100 0.0002 0.0036 0.0025 0.0017 0.0000 0.0000 0.0048 0.0080 0.0029 0.0011 0.0013 0.0001 0.0000 0.0000 0.0067 0.0055 0.0025 0.0015 0.0018 -0.0000 0.0000 0.0000 spin 1 1 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -92.4093 0.0000 0.0000 -102.1469 0.0000 -126.0839 0.0000 0.0000 0.0000 21.7061 0.0000 0.0000 7.0997 0.0000 -28.8058 1 C1 C2 C3 N1 N2 O H1 H2 6.0000 6.0000 6.0000 7.0000 7.0000 8.0000 1.0000 1.0000 -5.7921 -5.4295 -6.1652 -7.2000 -7.0743 -8.6169 -0.8551 -0.8931 0.2079 0.5705 -0.1652 -0.2000 -0.0743 -0.6169 0.1449 0.1069 94 2 0 0 47 2 641 1.0 5 1 2 3 4 5 6 7 8 ag b3u b2u b1g b1u b2g b3g au 6 3 0 0 6 3 0 0 10 8 4 2 9 8 4 2 0 0 0 1 0 0 0 1 107 94 65 54 108 94 65 54 0 0 0 0 0 0 0 0 123 105 69 57 123 105 69 57 STANDARD NON-STANDARD IPEA 0.00000000 -895.9055934473 -3.4399842209 -3.4399841982 -899.3455776455 0.0000002080 0.48453 -0.0001424774 -0.2376881176 -3.2021536260 Thu Jan 21 12:42:52 2016 132.000000 -0.000000 C1 C2 C3 N1 N2 O H1 H2 1s 2s 2px 2pz 2py 3s 3px 3pz 3py 4s 3d2+ 3d1+ 3d0 3d1- 3d2- 4px 4pz 4py 4d2+ 4d1+ 4d0 4d1- 4d2- 4f3+ 4f2+ 4f1+ 4f0 4f1- 4f2- 4f3- 6.4105 6.0196 6.3394 6.8698 6.7226 8.5515 0.8132 0.8821 -0.4105 -0.0196 -0.3394 0.1302 0.2774 -0.5515 0.1868 0.1179 2.0027 2.0030 2.0024 2.0005 1.9990 1.9975 0.8088 0.8735 1.6019 1.4150 1.4430 1.3905 1.0644 1.8720 -0.0076 -0.0053 0.7476 0.7283 0.7844 1.3560 1.1158 1.8179 0.0118 0.0090 0.8462 0.6301 0.9639 0.9482 0.9992 1.3017 0.0010 0.0098 0.9009 0.6960 0.9871 1.1316 1.5636 1.5375 0.0119 0.0058 0.0274 0.0488 0.0283 -0.0365 -0.0762 -0.0138 -0.0042 -0.0050 0.0565 0.0437 0.0101 -0.0317 -0.0421 -0.0133 -0.0003 -0.0016 -0.0167 0.0562 -0.0069 -0.0054 -0.0227 -0.0141 -0.0129 -0.0022 -0.0111 -0.0153 -0.0196 -0.0009 -0.0200 -0.0003 -0.0008 -0.0073 0.0032 0.0051 0.0038 0.0043 0.0009 0.0006 0.0000 0.0000 0.0434 0.0266 0.0206 0.0094 0.0078 0.0034 0.0003 0.0018 0.0404 0.1404 0.0248 0.0168 0.0380 0.0115 0.0020 0.0007 0.0499 0.0297 0.0255 0.0297 0.0325 0.0177 0.0006 0.0009 0.0256 0.0949 0.0092 0.0225 0.0210 0.0161 0.0021 0.0011 0.0557 0.0479 0.0425 0.0175 0.0172 0.0031 0.0004 0.0008 -0.0043 -0.0010 -0.0002 0.0006 0.0005 0.0000 0.0000 0.0000 -0.0008 -0.0075 -0.0008 0.0013 0.0017 0.0047 0.0000 0.0000 -0.0011 -0.0008 -0.0011 -0.0011 -0.0023 0.0011 0.0000 0.0000 0.0013 0.0026 0.0014 -0.0022 -0.0019 0.0005 0.0000 0.0000 0.0013 0.0042 0.0008 -0.0009 -0.0001 0.0009 0.0000 0.0000 -0.0043 0.0047 -0.0005 -0.0001 0.0030 -0.0018 0.0000 0.0000 0.0020 0.0071 0.0002 0.0026 0.0030 0.0018 0.0000 0.0000 0.0043 0.0023 0.0017 0.0021 0.0031 0.0003 0.0000 0.0000 0.0029 0.0025 0.0032 0.0006 0.0013 0.0003 0.0000 0.0000 0.0037 0.0046 0.0026 0.0008 0.0009 0.0003 0.0000 0.0000 0.0133 0.0195 0.0031 0.0038 0.0061 0.0020 0.0000 0.0000 0.0037 0.0067 0.0032 0.0028 0.0023 0.0014 0.0000 0.0000 0.0027 0.0101 0.0005 0.0038 0.0028 0.0020 0.0000 0.0000 0.0051 0.0083 0.0032 0.0014 0.0017 0.0003 0.0000 0.0000 0.0069 0.0057 0.0028 0.0018 0.0021 0.0002 0.0000 0.0000 1 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -92.6654 0.0000 0.0000 -102.3884 0.0000 -125.4897 0.0000 0.0000 0.0000 21.2736 0.0000 0.0000 6.6892 0.0000 -27.9628 1 auto|seward|SEWARD|rasscf|RASSCF|caspt2|CASPT2 0.00 6 6 6 7 7 8 1 1 6 6 6 6 6 7 7 7 7 7 7 8 1 1 1 1 1 1 1 1 1 1 240.13799999999995