Orca 3.0.1 RELEASE 1 2 3 7s4p1d 7s4p1d 4s1p 3s2p1d 3s2p1d 2s1p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C H H H H N C H H H C H H H 1 2 2 2 2 2 2 2 3 3 3 3 1 2 3 3 3 2 3 3 3 136.1097 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 457 IntName run HFTyp RHF Charge 0 Mult 1 NEL 78 Dim 204 ENuc 537.6696552870 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 3.110e-04 Time for diagonalization 0.043 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.050 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 457 IntName run HFTyp RHF Charge 0 Mult 1 NEL 78 Dim 204 ENuc 537.6657426982 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 3.111e-04 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.021 sec 0 1 BP86 SVP TightSCF Opt PAL NPROCS 8 END cis Nroots 3 Iroot 1 2.69114 -2.44683 0.24431 -0.14445 0.10805 -0.03640 17.35484 -15.47426 1.88058 1.89673 4.82110 -458.037260176620 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C H H H H N C H H H C H H H -0.068472 0.047121 -0.030406 0.007126 -0.031312 0.007944 -0.073296 -0.028016 0.042325 0.044212 0.042359 0.044047 -0.140230 0.010906 0.013107 0.030029 0.008327 0.011731 0.015636 0.032771 0.014091 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C H H H H N C H H H C H H H 6.9668 5.9367 5.9771 5.9769 5.9796 5.9726 6.1099 6.0964 0.9855 0.9942 0.9866 0.9935 7.3651 5.9113 0.9785 0.9610 0.9845 5.9024 0.9800 0.9542 0.9871 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 7.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 0.0332 0.0633 0.0229 0.0231 0.0204 0.0274 -0.1099 -0.0964 0.0145 0.0058 0.0134 0.0065 -0.3651 0.0887 0.0215 0.0390 0.0155 0.0976 0.0200 0.0458 0.0129 3.1019 3.9652 3.8288 3.8299 3.8271 3.8280 3.9504 4.0534 0.9853 0.9935 0.9853 0.9927 3.1220 3.9496 0.9789 0.9986 0.9759 3.9348 0.9839 0.9964 0.9856 3.1019 3.9652 3.8288 3.8299 3.8271 3.8280 3.9504 4.0534 0.9853 0.9935 0.9853 0.9927 3.1220 3.9496 0.9789 0.9986 0.9759 3.9348 0.9839 0.9964 0.9856 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 2.9186 1.3700 1.3682 0.1009 0.9807 1.3613 0.9777 1.3300 0.9691 1.3622 0.9784 1.3289 0.9683 1.1571 1.0255 1.0135 0.9597 0.9676 0.9595 0.9625 0.9670 0.9607 0 7 1 2 1 4 1 6 1 12 2 3 2 9 3 6 3 8 4 5 4 11 5 6 5 10 6 7 12 13 12 17 13 14 13 15 13 16 17 18 17 19 17 20 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C H H H H N C H H H C H H H 0.033168 0.063285 0.022853 0.023078 0.020408 0.027440 -0.109945 -0.096425 0.014543 0.005773 0.013422 0.006470 -0.365132 0.088684 0.021542 0.039001 0.015537 0.097619 0.019960 0.045815 0.012905 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 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 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 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 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 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 -381.3911 -381.2010 -271.4700 -271.3763 -270.9218 -270.8298 -270.8222 -270.6232 -270.5985 -270.5390 -270.5319 -22.9382 -22.0920 -21.3014 -19.0985 -18.9932 -17.5964 -16.6588 -15.3643 -14.7097 -13.9334 -12.5367 -12.0628 -11.4373 -11.2127 -10.9585 -10.6771 -10.5475 -9.8906 -9.6166 -9.3015 -9.1960 -9.1096 -8.4927 -8.3859 -7.9269 -7.0723 -6.4961 -4.4367 -2.6936 -1.7554 -0.4804 0.5287 0.6658 1.0985 1.7077 2.1767 2.2934 2.4376 2.5839 2.7014 2.8901 2.9492 3.1611 3.7313 3.8862 5.3422 5.5732 5.8476 6.1980 6.3408 7.0801 7.8026 8.0412 9.3225 9.5151 9.7740 10.5912 10.7459 10.8866 11.2099 11.3451 11.7146 11.8578 12.5943 13.0816 13.0938 13.6738 14.1037 14.2583 14.9745 15.1896 15.3577 15.6763 15.8592 16.2066 16.2541 16.3698 16.4430 16.4650 16.8045 16.8706 16.9888 17.1101 17.1879 17.2929 17.5726 17.7026 18.6019 19.8136 19.9835 20.4888 21.0794 21.6394 22.5977 22.9374 23.3149 23.8130 24.3464 25.3845 25.6203 27.3302 27.8548 29.2287 29.5070 30.1875 31.2752 31.5414 31.6047 31.6924 32.4010 32.8836 33.9911 34.2480 36.0710 37.7675 37.8951 39.1819 39.5949 39.9505 40.8862 41.4423 42.1026 42.5814 43.4833 43.9408 44.0424 44.4607 45.3129 45.3208 45.5004 45.7134 45.9342 46.0834 46.9020 47.1931 47.7665 48.0156 48.2799 49.0394 49.0895 49.3635 49.7423 50.7536 50.8235 50.9904 52.1714 53.2669 53.5770 54.5212 54.9804 55.3430 56.0463 56.9311 57.4773 57.9686 58.5703 58.6346 58.9201 59.3133 59.7188 60.1044 60.7825 60.8236 60.9501 63.2504 64.1786 64.8265 66.1167 66.6932 67.6356 68.5963 68.8644 69.4875 70.4486 70.8362 71.6143 72.7182 73.9660 74.3943 75.1138 76.4937 76.9786 77.4150 77.8344 78.5710 78.7575 80.2070 81.5805 82.6184 83.0550 86.1832 89.6314 94.9771 136.1097 -458.10137015 537.66965529 -995.77102544 -1683.01467810 687.24365266 -910.54220300 452.44083285 2.01251111 39.000007577895 39.000007577895 78.000015155790 -63.307029969740 -2.806027021318 -66.113056991059 SINGLET 1 0.064110 38 a 39 a 0.999930 0.99996486 2 0.099498 38 a 40 a 0.999295 -0.99964748 3 0.145610 38 a 41 a 0.998239 -0.99911897 1 2 3 14070.5 21837.4 31957.8 710.7 457.9 312.9 0.000011863 0.000196926 0.001649949 0.00028 0.00297 0.01700 0.00967 0.00693 -0.03024 -0.01162 0.00929 -0.00307 -0.00701 -0.05324 -0.12678 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 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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 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 -381.3908 -381.2020 -271.4697 -271.3763 -270.9214 -270.8298 -270.8224 -270.6232 -270.5987 -270.5390 -270.5316 -22.9388 -22.0924 -21.3012 -19.0983 -18.9925 -17.5969 -16.6586 -15.3645 -14.7099 -13.9328 -12.5372 -12.0625 -11.4380 -11.2127 -10.9579 -10.6768 -10.5475 -9.8904 -9.6164 -9.3018 -9.1964 -9.1092 -8.4928 -8.3859 -7.9272 -7.0718 -6.4961 -4.4373 -2.6932 -1.7555 -0.4800 0.5296 0.6664 1.0983 1.7082 2.1763 2.2940 2.4358 2.5841 2.7018 2.8892 2.9503 3.1609 3.7309 3.8867 5.3418 5.5743 5.8472 6.1980 6.3416 7.0800 7.8020 8.0409 9.3218 9.5128 9.7735 10.5927 10.7473 10.8863 11.2096 11.3438 11.7113 11.8586 12.5940 13.0814 13.0952 13.6752 14.1009 14.2603 14.9757 15.1908 15.3575 15.6807 15.8588 16.2056 16.2552 16.3693 16.4434 16.4646 16.8037 16.8700 16.9886 17.1085 17.1872 17.2978 17.5734 17.7043 18.6012 19.8092 19.9856 20.4857 21.0778 21.6445 22.5991 22.9308 23.3193 23.8132 24.3477 25.3775 25.6264 27.3299 27.8571 29.2272 29.5079 30.1941 31.2764 31.5435 31.6030 31.6923 32.3995 32.8834 33.9907 34.2493 36.0780 37.7643 37.8954 39.1826 39.5920 39.9508 40.8857 41.4375 42.1022 42.5816 43.4848 43.9416 44.0397 44.4600 45.3110 45.3217 45.5041 45.7174 45.9343 46.0831 46.8997 47.1899 47.7649 48.0143 48.2818 49.0391 49.0919 49.3621 49.7421 50.7536 50.8204 50.9911 52.1720 53.2660 53.5783 54.5183 54.9806 55.3413 56.0473 56.9323 57.4792 57.9674 58.5705 58.6346 58.9234 59.3140 59.7182 60.1043 60.7828 60.8233 60.9501 63.2504 64.1797 64.8277 66.1105 66.6945 67.6341 68.5962 68.8582 69.4860 70.4494 70.8369 71.6096 72.7210 73.9620 74.3963 75.1137 76.4945 76.9774 77.4144 77.8400 78.5727 78.7615 80.2077 81.5822 82.6157 83.0577 86.1833 89.6327 94.9773 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C H H H H N C H H H C H H H 0.033229 0.062916 0.023060 0.023095 0.020441 0.027462 -0.109982 -0.096501 0.014566 0.005743 0.013427 0.006495 -0.365001 0.088699 0.021615 0.039007 0.015459 0.097599 0.020015 0.045808 0.012849 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C H H H H N C H H H C H H H -0.068447 0.047091 -0.030426 0.007127 -0.031305 0.007941 -0.073291 -0.028038 0.042326 0.044206 0.042355 0.044046 -0.140180 0.010926 0.013170 0.030023 0.008297 0.011695 0.015643 0.032766 0.014074 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C H H H H N C H H H C H H H 6.9668 5.9371 5.9769 5.9769 5.9796 5.9725 6.1100 6.0965 0.9854 0.9943 0.9866 0.9935 7.3650 5.9113 0.9784 0.9610 0.9845 5.9024 0.9800 0.9542 0.9872 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 7.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 0.0332 0.0629 0.0231 0.0231 0.0204 0.0275 -0.1100 -0.0965 0.0146 0.0057 0.0134 0.0065 -0.3650 0.0887 0.0216 0.0390 0.0155 0.0976 0.0200 0.0458 0.0128 3.1020 3.9656 3.8286 3.8297 3.8270 3.8279 3.9504 4.0534 0.9853 0.9936 0.9853 0.9927 3.1221 3.9496 0.9789 0.9986 0.9758 3.9348 0.9838 0.9964 0.9856 3.1020 3.9656 3.8286 3.8297 3.8270 3.8279 3.9504 4.0534 0.9853 0.9936 0.9853 0.9927 3.1221 3.9496 0.9789 0.9986 0.9758 3.9348 0.9838 0.9964 0.9856 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 2.9187 1.3700 1.3684 0.1009 0.9807 1.3611 0.9777 1.3300 0.9691 1.3620 0.9784 1.3290 0.9683 1.1571 1.0256 1.0135 0.9598 0.9675 0.9595 0.9625 0.9670 0.9607 0 7 1 2 1 4 1 6 1 12 2 3 2 9 3 6 3 8 4 5 4 11 5 6 5 10 6 7 12 13 12 17 13 14 13 15 13 16 17 18 17 19 17 20 SINGLET 1 0.064151 38 a 39 a 0.999921 0.99996060 2 0.099527 38 a 40 a 0.999280 -0.99964015 3 0.145649 38 a 41 a 0.998237 0.99911835 1 2 3 14079.5 21843.7 31966.3 710.3 457.8 312.8 0.000019752 0.000217981 0.001650801 0.00046 0.00329 0.01700 0.01274 0.00569 0.03025 -0.01135 0.01034 0.00291 0.01307 -0.05609 0.12680 -458.037256681359 2.69114 -1.73179 0.95935 -0.14445 0.08158 -0.06287 17.35484 -11.00234 6.35249 6.42483 16.33063