Orca 3.0.1 RELEASE 1 2 3 4 7s4p1d 4s 7s4p1d 10s7p1d 3s2p1d 2s 3s2p1d 4s3p1d 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 C C C C C C H H H H O O H H O H H C H C H C O S C H H H 1 1 1 1 1 1 2 2 2 2 3 3 2 2 3 2 2 1 2 1 2 1 3 4 1 2 2 2 216.1696 Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 IntName run HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 240 ENuc 980.9331595157 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 3.024e-04 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.030 sec -1 1 B3LYP def2-SV(P) TightSCF PAL NPROCS 8 END tddft NRoots 10 216.1696 -1086.93857501 980.93315952 -2067.87173453 -3453.17810739 1385.30637285 -2166.95030344 1080.01172843 2.00641368 60.999845314890 60.999845314890 121.999690629779 -90.905290689777 -5.016697299142 -95.921987988919 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 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 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 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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 -2414.6581 -517.3913 -516.2797 -516.2061 -516.1995 -276.8854 -275.4968 -275.1275 -274.7555 -274.2756 -274.2623 -274.1219 -274.1001 -273.6720 -273.6010 -213.1510 -157.8813 -157.7735 -157.6237 -24.8577 -23.4614 -22.5633 -22.4461 -19.6493 -18.6062 -18.0652 -16.8210 -16.3956 -15.0056 -13.5891 -13.1513 -12.1502 -11.0160 -10.6041 -10.0247 -9.9783 -9.6296 -9.4759 -9.1542 -8.9600 -8.7997 -8.4001 -8.2055 -7.9626 -7.7079 -7.4252 -7.2891 -6.9777 -6.5098 -6.4373 -6.1653 -6.0946 -5.9076 -4.3370 -4.1586 -4.1146 -4.1022 -3.8436 -3.8166 -3.3534 -1.9969 1.2229 3.0207 3.5731 3.8403 4.3278 4.8671 5.0577 5.0878 5.3906 5.4455 5.5457 5.5651 6.5290 6.8172 7.1402 7.7499 7.8574 8.3800 8.6361 9.3676 9.6638 9.8792 10.9200 10.9824 11.5243 11.6768 11.8081 12.6842 12.9316 13.5031 13.5901 13.9398 14.0234 14.3000 14.5068 14.8618 15.2011 15.4663 15.7015 16.1561 16.4595 16.9839 17.1362 17.1734 17.3516 17.8267 17.9482 18.3670 18.7315 18.9105 19.3184 19.4752 20.0488 20.1601 20.2512 20.6118 20.8307 20.8931 21.1192 21.2581 21.4804 21.5448 21.9018 22.0796 22.1547 22.2853 22.4492 22.4725 22.5267 22.6523 23.0178 23.6519 23.7213 24.0265 24.1533 24.8053 25.1041 25.1346 25.8133 26.7522 27.4885 28.1148 28.5093 29.4761 30.1683 30.3519 30.9347 31.6386 31.9967 32.1149 32.5868 32.7193 32.9899 33.0539 33.3567 33.8929 34.9859 35.1779 36.0470 37.1423 37.1740 37.5444 38.3410 38.3643 38.7962 39.8263 40.8987 41.8453 42.5685 43.1849 43.4283 43.9651 44.2788 45.4297 45.4949 46.5287 46.8094 48.9684 49.4012 50.0923 50.1632 50.6246 51.1448 52.4474 53.9110 54.0158 54.1977 54.6938 56.0052 56.8540 57.2728 58.6080 58.8997 59.0749 59.7725 60.2028 60.6053 60.7901 61.2118 61.5421 62.0011 62.9374 65.6535 65.9278 66.2400 68.1371 68.7088 69.9483 70.7590 72.8083 73.1114 73.3267 73.8913 73.9295 74.0936 74.4842 74.5221 75.1562 75.4735 76.1596 76.1819 77.0292 77.5100 77.6291 78.0115 80.1061 81.3650 84.0499 84.0749 87.0533 87.5860 88.0503 88.1036 88.8761 92.1738 93.5129 94.6163 100.8899 101.5057 -1.0000000 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 C C C C C C H H H H O O H H O H H C H C H C O S C H H H -0.202743 -0.109796 0.151491 -0.107121 -0.191071 0.275230 0.021739 0.026655 0.032711 0.021896 -0.429697 -0.641140 0.272559 0.319061 -0.639970 0.318483 0.272660 -0.092542 0.060577 -0.142643 0.063664 0.082235 -0.260381 -0.131323 -0.353267 0.159347 0.112004 0.111382 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 C C C C C C H H H H O O H H O H H C H C H C O S C H H H -0.199306 -0.098668 -0.108447 -0.097550 -0.186780 0.040898 0.110629 0.106633 0.109014 0.110950 -0.327487 -0.608738 0.259625 0.272369 -0.608473 0.272122 0.259718 -0.047198 0.120934 -0.258245 0.109516 -0.051933 -0.232331 0.160465 -0.454052 0.133476 0.106638 0.106222 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 C C C C C C H H H H O O H H O H H C H C H C O S C H H H 6.2027 6.1098 5.8485 6.1071 6.1911 5.7248 0.9783 0.9733 0.9673 0.9781 8.4297 8.6411 0.7274 0.6809 8.6400 0.6815 0.7273 6.0925 0.9394 6.1426 0.9363 5.9178 8.2604 16.1313 6.3533 0.8407 0.8880 0.8886 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 8.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 8.0000 16.0000 6.0000 1.0000 1.0000 1.0000 -0.2027 -0.1098 0.1515 -0.1071 -0.1911 0.2752 0.0217 0.0267 0.0327 0.0219 -0.4297 -0.6411 0.2726 0.3191 -0.6400 0.3185 0.2727 -0.0925 0.0606 -0.1426 0.0637 0.0822 -0.2604 -0.1313 -0.3533 0.1593 0.1120 0.1114 3.7407 3.7460 3.7932 3.7553 3.7495 4.0292 1.0479 0.9596 0.9606 1.0507 2.0726 1.7869 0.8919 0.9328 1.7889 0.9335 0.8919 3.9047 0.9824 3.7302 0.9661 4.1005 2.2925 2.1773 3.8619 0.9988 0.9461 0.9457 3.7407 3.7460 3.7932 3.7553 3.7495 4.0292 1.0479 0.9596 0.9606 1.0507 2.0726 1.7869 0.8919 0.9328 1.7889 0.9335 0.8919 3.9047 0.9824 3.7302 0.9661 4.1005 2.2925 2.1773 3.8619 0.9988 0.9461 0.9457 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.4463 1.2128 0.9306 1.2256 0.9640 1.2357 1.2240 1.4787 0.9528 1.1969 0.9283 1.4855 0.1211 0.1249 0.1693 0.1702 0.8897 0.7631 0.7627 0.8897 0.9366 1.5750 0.9122 1.1174 1.9451 0.9383 0.1280 1.0374 0.9028 0.9560 0.9561 0 1 0 5 0 6 1 2 1 7 2 3 2 17 3 4 3 8 4 5 4 9 5 10 6 11 9 14 10 13 10 15 11 12 11 13 14 15 14 16 17 18 17 19 19 20 19 21 21 22 21 23 22 23 23 24 24 25 24 26 24 27 SINGLET 1 0.135814 57 60 a a 62 61 a a 0.016564 0.917371 0.12870193 0.95779498 2 0.138685 59 59 a a 61 64 a a 0.974818 0.017463 -0.98732887 -0.13214855 3 0.156161 54 54 55 56 a a a a 61 64 61 61 a a a a 0.851979 0.021450 0.013888 0.102625 -0.92302726 0.14645710 0.11784878 0.32035122 4 0.160383 57 60 a a 61 62 a a 0.653589 0.314558 0.80844850 -0.56085490 5 0.169963 53 54 54 58 60 a a a a a 61 63 65 61 64 a a a a a 0.013704 0.018771 0.011145 0.904224 0.012155 0.11706288 0.13700731 0.10556849 -0.95090670 -0.11025148 6 0.172859 57 57 60 a a a 61 64 62 a a a 0.315042 0.029119 0.607288 -0.56128582 0.17064165 -0.77928707 7 0.177259 54 55 56 a a a 61 61 61 a a a 0.072841 0.693316 0.223679 0.26989101 0.83265604 0.47294757 8 0.177700 54 55 56 a a a 61 61 61 a a a 0.045550 0.278073 0.660293 0.21342458 -0.52732671 0.81258442 9 0.181688 58 60 60 a a a 63 63 65 a a a 0.013631 0.954494 0.024787 0.11675201 0.97698222 0.15743778 10 0.192380 53 60 a a 61 64 a a 0.636636 0.292660 -0.79789464 -0.54098073 1 2 3 4 5 6 7 8 9 10 29807.7 30437.9 34273.5 35199.9 37302.5 37938.2 38903.8 39000.6 39875.8 42222.5 335.5 328.5 291.8 284.1 268.1 263.6 257.0 256.4 250.8 236.8 1.632798447 0.000252876 0.000109617 0.002539232 0.034390618 0.111849186 0.000967552 0.003362080 0.000022730 0.197053617 18.03351 0.00274 0.00105 0.02375 0.30351 0.97058 0.00819 0.02838 0.00019 1.53644 -4.19099 -0.04856 -0.01968 0.01843 0.10272 -0.51212 0.03882 -0.16364 -0.01343 1.17869 -0.67364 -0.01942 -0.00345 -0.15293 0.53933 -0.84047 0.08108 -0.03529 -0.00122 0.38089 -0.12390 -0.00022 0.02557 -0.00472 0.04567 -0.04380 0.01034 -0.01887 0.00243 0.04526 -1086.802761342403 -3.88982 7.46786 3.57804 -1.17859 1.81276 0.63417 1.81014 -0.98379 0.82635 3.72658 9.47222