Orca 5.0.3 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 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 O C O C C C C C C C H H H H C O O H H C C C C O O O C C C C C C C H H C H H H H H H 1 2 1 2 2 2 2 2 2 2 3 3 3 3 2 1 1 3 3 2 2 2 2 1 1 1 2 2 2 2 2 2 2 3 3 2 3 3 3 3 3 3 364.22049999999984 AuxInfo=1/0/N:36,30,33,29,6,7,31,10,27,4,32,28,5,8,9,22,20,15,2,23,21,17,16,1,3,25,26,24/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,25.1,26.1,27.1/rA:42nOC3O1C3C3C3C3C3C3C3HHHHC3O1OHHC3C3C3C3OO1O1C3C3C3C3C3C3C3HHCHHHHHH/rB:s1;s2;;s4;s5;s6;s7;s2s8;s5s9;s6;s7;s10;s1;s8;s15;s15;s17;s4;s4;s20;s20;s22;s21s23;s23;s21;s22;s27;s28;s29;s28;s31;s30s32;s27;s31;s32;s33;s30;s29;s36;s36;s36;/rC:.5959,15.2808,14.3537;1.3538,15.0567,13.2673;1.7865,13.9694,12.9942;1.4255,19.9466,13.061;1.7081,18.7165,12.3512;2.2866,18.602,11.0809;2.5051,17.3567,10.5239;2.1531,16.1941,11.1959;1.6089,16.2862,12.4795;1.3976,17.5362,13.0384;2.5545,19.493,10.5342;2.9533,17.2787,9.5416;.9874,17.5948,14.0382;.5153,14.4334,14.8075;2.3849,14.9,10.484;3.4653,14.5209,10.1303;1.2406,14.2698,10.201;1.4773,13.4405,9.7666;1.1364,19.7602,14.09;1.409,21.257,12.7285;1.5715,21.8711,11.3881;.9962,22.3458,13.6049;.7418,23.5099,12.727;1.1318,23.1723,11.4496;.3079,24.5877,12.9811;1.9857,21.4304,10.3604;.8198,22.5089,14.9297;1.1348,21.6375,16.0495;2.2396,20.7836,16.0587;2.5166,20.0234,17.1803;.3429,21.7221,17.1988;.596,20.9473,18.3214;1.6963,20.0928,18.2962;.3806,23.468,15.1949;-.4965,22.4094,17.2057;-.2777,21.0364,19.5384;1.9218,19.4874,19.167;3.3836,19.3743,17.1889;2.8974,20.7419,15.2004;-1.0909,21.7478,19.396;.2945,21.3527,20.4135;-.7195,20.0671,19.7803; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 1526 RIJ-COSX (HFX calculated with COS-X)) on IntName UV_open_1 HFTyp RHF Charge 0 Mult 1 NEL 196 Dim 1064 ENuc 2394.8118940792 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 5.031e-06 Time for diagonalization 0.296 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.104 sec Total time needed 0.408 sec 0 1 PBE0 def2-TZVPP maxcore 1000 %TDDFT NROOTS 100 PAL nprocs 8 364.22049999999984 AuxInfo=1/0/N:36,30,33,29,6,7,31,10,27,4,32,28,5,8,9,22,20,15,2,23,21,17,16,1,3,25,26,24/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,25.1,26.1,27.1/rA:42nOC3O1C3C3C3C3C3C3C3HHHHC3O1OHHC3C3C3C3OO1O1C3C3C3C3C3C3C3HHCHHHHHH/rB:s1;s2;;s4;s5;s6;s7;s2s8;s5s9;s6;s7;s10;s1;s8;s15;s15;s17;s4;s4;s20;s20;s22;s21s23;s23;s21;s22;s27;s28;s29;s28;s31;s30s32;s27;s31;s32;s33;s30;s29;s36;s36;s36;/rC:.5959,15.2808,14.3537;1.3538,15.0567,13.2673;1.7865,13.9694,12.9942;1.4255,19.9466,13.061;1.7081,18.7165,12.3512;2.2866,18.602,11.0809;2.5051,17.3567,10.5239;2.1531,16.1941,11.1959;1.6089,16.2862,12.4795;1.3976,17.5362,13.0384;2.5545,19.493,10.5342;2.9533,17.2787,9.5416;.9874,17.5948,14.0382;.5153,14.4334,14.8075;2.3849,14.9,10.484;3.4653,14.5209,10.1303;1.2406,14.2698,10.201;1.4773,13.4405,9.7666;1.1364,19.7602,14.09;1.409,21.257,12.7285;1.5715,21.8711,11.3881;.9962,22.3458,13.6049;.7418,23.5099,12.727;1.1318,23.1723,11.4496;.3079,24.5877,12.9811;1.9857,21.4304,10.3604;.8198,22.5089,14.9297;1.1348,21.6375,16.0495;2.2396,20.7836,16.0587;2.5166,20.0234,17.1803;.3429,21.7221,17.1988;.596,20.9473,18.3214;1.6963,20.0928,18.2962;.3806,23.468,15.1949;-.4965,22.4094,17.2057;-.2777,21.0364,19.5384;1.9218,19.4874,19.167;3.3836,19.3743,17.1889;2.8974,20.7419,15.2004;-1.0909,21.7478,19.396;.2945,21.3527,20.4135;-.7195,20.0671,19.7803; 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104.0170 104.1225 104.3675 104.6629 104.7246 104.9390 105.0654 105.3213 105.5644 105.7309 105.9373 105.9688 106.1436 106.2920 106.5111 106.6197 107.0022 107.1000 107.3522 107.4290 107.6556 107.6945 107.8801 108.0574 108.1791 108.2901 108.6066 108.8440 108.9958 109.1673 109.3037 109.4462 109.6997 109.7980 109.8900 110.0290 110.3821 110.4644 110.7541 110.9744 111.0182 111.1359 111.4155 111.7584 111.9164 112.0584 112.1375 112.2542 112.8162 112.9976 113.3593 113.7341 114.0463 114.2003 114.5436 114.6564 114.7927 115.0342 115.3683 115.4029 115.5244 115.8583 115.9589 116.0921 116.1632 116.2433 116.4149 116.5236 116.8620 116.9837 117.2422 117.2657 117.5028 117.9895 118.1682 118.3489 118.7470 119.0149 119.1273 119.3220 119.4535 119.7115 119.9024 120.2834 120.5543 120.7525 120.9985 121.3928 121.7409 122.1275 122.2866 122.4136 122.9172 123.0286 123.3849 123.5514 123.9482 124.0359 124.4850 124.8115 125.0847 125.3314 125.7319 126.1895 126.2228 126.2943 126.9575 127.1457 127.2758 127.5208 127.7793 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169.0836 169.3514 170.1400 170.2682 171.4013 173.2392 173.5024 173.5839 173.6783 174.0171 174.1443 174.4943 175.9399 176.5123 176.9200 177.3134 178.0002 178.5592 178.8265 179.3832 179.6947 179.9608 180.0676 181.4160 182.2531 182.4894 182.6385 183.0149 183.5432 184.4098 184.5232 185.2883 185.5893 186.0024 186.2477 186.7387 187.2712 187.8495 188.0783 190.2416 191.3670 191.5323 193.7779 194.1694 194.2261 194.3417 196.5707 198.1529 198.4804 198.9125 199.2654 202.9470 203.3958 203.5889 205.3078 206.6902 617.7626 620.7573 626.1766 629.6296 630.8464 632.3067 633.3174 633.8934 634.4540 635.4017 635.4365 636.3522 636.8922 638.8430 640.0928 641.4289 642.5435 646.3776 649.9529 657.5984 658.6400 1196.7883 1197.5043 1198.3164 1198.7725 1199.5461 1199.9457 1205.5961 -0.0000000 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O C O C C C C C C C H H H H C O O H H C C C C O O O C C C C C C C H H C H H H H H H -0.266370 0.305896 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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 O C O C C C C C C C H H H H C O O H H C C C C O O O C C C C C C C H H C H H H H H H 8.2664 5.6941 8.3112 6.0308 5.9323 6.1616 6.1063 5.9169 6.0644 6.0884 0.8440 0.8568 0.8778 0.7788 5.7344 8.2976 8.2544 0.7738 0.8846 6.1281 5.7100 6.0254 5.7236 8.1503 8.2635 8.2717 6.0382 5.8906 6.2243 6.1145 6.1507 5.9719 6.1401 0.8768 0.8961 6.2624 0.8784 0.8658 0.8461 0.9086 0.8933 0.8952 8.0000 6.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 8.0000 8.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2664 0.3059 -0.3112 -0.0308 0.0677 -0.1616 -0.1063 0.0831 -0.0644 -0.0884 0.1560 0.1432 0.1222 0.2212 0.2656 -0.2976 -0.2544 0.2262 0.1154 -0.1281 0.2900 -0.0254 0.2764 -0.1503 -0.2635 -0.2717 -0.0382 0.1094 -0.2243 -0.1145 -0.1507 0.0281 -0.1401 0.1232 0.1039 -0.2624 0.1216 0.1342 0.1539 0.0914 0.1067 0.1048 2.1973 4.3104 2.1788 3.6806 3.8058 3.9795 3.9875 3.7517 3.8281 3.9031 1.0447 1.0055 1.0375 1.0377 4.3963 2.2013 2.2100 1.0329 1.0159 3.6441 4.2857 3.6130 4.3141 2.2258 2.2464 2.2112 3.7782 3.6596 4.0079 3.9948 3.9725 3.8402 3.9952 1.0250 1.0176 3.9261 1.0012 0.9990 0.9965 1.0120 0.9991 0.9995 2.1973 4.3104 2.1788 3.6806 3.8058 3.9795 3.9875 3.7517 3.8281 3.9031 1.0447 1.0055 1.0375 1.0377 4.3963 2.2013 2.2100 1.0329 1.0159 3.6441 4.2857 3.6130 4.3141 2.2258 2.2464 2.2112 3.7782 3.6596 4.0079 3.9948 3.9725 3.8402 3.9952 1.0250 1.0176 3.9261 1.0012 0.9990 0.9965 1.0120 0.9991 0.9995 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.2416 -0.1030 0.9590 2.0294 0.9750 1.0554 0.9922 1.5280 1.3671 1.3216 1.4794 0.9352 1.3953 0.9503 1.3621 0.8867 1.4246 0.9459 2.1018 1.2546 0.9556 1.0412 1.0370 1.1160 2.0734 1.0090 1.6247 1.0740 2.1461 0.9720 0.9702 1.3239 1.3620 1.4848 0.9537 1.4445 0.9575 1.4233 0.9681 1.3898 0.9495 0.9673 0.9918 0.9784 0.9804 0 1 0 8 0 13 1 2 1 8 3 4 3 18 3 19 4 5 4 9 5 6 5 10 6 7 6 11 7 8 7 14 8 9 9 12 14 15 14 16 16 17 19 20 19 21 20 23 20 25 21 22 21 26 22 23 22 24 26 27 26 33 27 28 27 30 28 29 28 38 29 32 29 37 30 31 30 34 31 32 31 35 32 36 35 39 35 40 35 41 SINGLET 1 0.117576 96 97 a a 98 98 a a 0.024767 0.935106 0.15737506 0.96700888 2 0.142156 95 96 97 97 a a a a 98 98 98 101 a a a a 0.024064 0.894620 0.017669 0.017715 -0.15512729 -0.94584351 0.13292461 -0.13309605 3 0.145533 92 93 95 97 97 a a a a a 98 98 98 99 100 a a a a a 0.026590 0.174191 0.460346 0.266246 0.020233 0.16306471 -0.41736175 -0.67848773 -0.51599067 0.14224191 4 0.149396 93 94 97 97 a a a a 98 98 99 100 a a a a 0.109284 0.364085 0.285842 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