Orca 3.0.1 RELEASE 1 2 3 7s4p1d 7s4p1d 4s1p 3s2p1d 3s2p1d 2s1p 0 1 2 3 4 5 6 7 C C O O H H H H 1 1 2 2 3 3 3 3 56.0202 Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation P86 LDAOpt PW91-LDA PostSCFGGA off RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 240 IntName run HFTyp RHF Charge 0 Mult 1 NEL 32 Dim 76 ENuc 120.1915806113 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 3.680e-03 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.000 sec Total time needed 0.002 sec Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation P86 LDAOpt PW91-LDA PostSCFGGA off RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 240 IntName run HFTyp RHF Charge 0 Mult 1 NEL 32 Dim 76 ENuc 120.1744980748 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 3.684e-03 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.002 sec 0 1 BP86 def2-SVP TightSCF Opt PAL NPROCS 8 END 56.0202 56.0202 56.0202 56.0202 56.0202 56.0202 56.0202 -228.924942791987 -228.924943887632 -228.924944760495 -228.924947154987 -228.924952370121 -228.924955376101 -228.924957250741 -228.924958478585 0 1 2 3 4 5 6 7 C C O O H H H H 0.054784 -0.092181 -0.044540 -0.168959 0.056029 0.051714 0.047802 0.095350 0 1 2 3 4 5 6 7 C C O O H H H H 5.9674 6.0362 8.1727 8.1962 0.9322 0.9370 0.9392 0.8191 6.0000 6.0000 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.0326 -0.0362 -0.1727 -0.1962 0.0678 0.0630 0.0608 0.1809 4.4276 3.8747 2.2415 2.2916 0.9962 0.9973 1.0070 1.0367 4.4276 3.8747 2.2415 2.2916 0.9962 0.9973 1.0070 1.0367 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0209 1.2091 2.1051 0.9462 0.9472 0.9614 0.9444 0 1 0 2 0 3 1 4 1 5 1 6 2 7 -0.0000000 0 1 2 3 4 5 6 7 C C O O H H H H 0.032580 -0.036162 -0.172662 -0.196241 0.067799 0.062992 0.060783 0.180910 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -512.2185 -510.6652 -273.1166 -270.2125 -27.2600 -24.8685 -18.5488 -14.9449 -11.7799 -11.4189 -11.3700 -9.9299 -9.4186 -9.3403 -7.5738 -6.2821 -0.8884 0.8797 1.6650 2.7846 3.0333 4.5722 6.1183 7.1939 10.8939 11.0472 12.5054 12.8832 13.3220 14.3161 15.2662 16.1602 16.4535 16.9316 17.0022 20.9700 22.8246 24.1750 24.6851 26.3133 28.7752 30.7924 31.5895 33.0294 35.8687 36.4679 39.0852 40.4666 41.3689 42.4502 43.7214 44.9016 46.1039 46.5431 49.4542 51.2824 52.8714 54.1120 56.0210 59.9198 61.7690 63.8898 65.6927 69.2479 70.3031 71.8777 74.7685 75.3648 75.8629 77.8926 81.5583 84.0743 84.4147 91.9381 95.5597 99.3239 56.0202 -228.92494279 120.19158061 -349.11652340 -550.04041106 200.92388765 -455.74431338 226.81937059 2.00928304 15.999998903754 15.999998903754 31.999997807508 -28.295979697945 -1.174679988112 -29.470659686057 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -512.2159 -510.6706 -273.1198 -270.2160 -27.2564 -24.8660 -18.5498 -14.9422 -11.7818 -11.4133 -11.3739 -9.9317 -9.4156 -9.3417 -7.5745 -6.2844 -0.8916 0.8765 1.6635 2.7822 3.0356 4.5662 6.1082 7.1913 10.9599 10.9978 12.4514 12.8792 13.3294 14.3111 15.2591 16.1509 16.4564 16.9318 16.9998 20.9687 22.8291 24.1754 24.6721 26.3253 28.7913 30.9968 31.4507 33.0198 35.8622 36.4315 39.0944 40.4690 41.3269 42.4648 43.6769 44.8796 46.1341 46.5076 49.5175 51.2434 53.0455 53.9678 56.0216 59.9910 61.7742 63.8526 65.6720 69.2457 70.3006 71.8736 74.8183 75.2666 75.8519 77.9246 81.5754 84.0450 84.4100 91.9324 95.5403 99.3323 -0.0000000 0 1 2 3 4 5 6 7 C C O O H H H H 0.033104 -0.036545 -0.173317 -0.195445 0.064715 0.066110 0.060356 0.181022 0 1 2 3 4 5 6 7 C C O O H H H H 0.055102 -0.092218 -0.045058 -0.168783 0.053450 0.054558 0.047490 0.095459 0 1 2 3 4 5 6 7 C C O O H H H H 5.9669 6.0365 8.1733 8.1954 0.9353 0.9339 0.9396 0.8190 6.0000 6.0000 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.0331 -0.0365 -0.1733 -0.1954 0.0647 0.0661 0.0604 0.1810 4.4270 3.8741 2.2396 2.2933 0.9971 0.9966 1.0069 1.0367 4.4270 3.8741 2.2396 2.2933 0.9971 0.9966 1.0069 1.0367 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.0203 1.2079 2.1068 0.9473 0.9459 0.9618 0.9442 0 1 0 2 0 3 1 4 1 5 1 6 2 7 -228.924958705258 -3.67370 3.41148 -0.26222 -0.69522 0.23797 -0.45725 -0.72653 0.39216 -0.33438 0.62421 1.58663