Orca 5.0.4 RELEASE 1 2 3 4 5 6 35s16p2d 18s5p2d 18s5p2d 18s5p2d 18s5p2d 5s2p 5s4p2d 4s3p2d 4s3p2d 4s3p2d 4s3p2d 3s2p 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 S S F N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H H H H 1 1 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 3 3 5 3 5 5 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 379.32790319999987 AuxInfo=1/0/N:10,14,9,13,12,11,8,15,25,17,23,16,26,20,22,3,5,4,19,21,18,24,7,6,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,18.4,23.1,24.1,25.1,26.1/rA:41nS1S1FN4N4O1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s4;s4;s5;s5;s8;s9;s10;s13;s14;s24;s21;s19;s18;s5;s4;/rC:3.6223,-1.7727,-4.1557;-5.5838,.5004,-1.3944;1.7738,.6135,5.2705;.3415,-3.8786,-1.0291;-1.0464,1.4716,.4422;1.1457,.8324,-.8514;-2.1971,-2.9877,-.8496;-.2166,-1.4309,.4299;2.1943,-.1169,3.0844;1.7033,-.6035,1.8825;1.3053,.1323,4.1072;.3444,-.8311,1.7073;-.0486,-.1033,3.9803;-.5203,-.5945,2.7744;-1.5296,-.8608,-.0455;-2.4518,-1.8001,-.6483;-1.9232,.429,-.0155;-3.6727,-1.3011,-1.0175;-3.1422,.8364,-.4334;-4.0859,-.009,-.9303;1.8645,-2.734,-2.4265;2.5482,-1.6596,-2.9113;1.0124,-2.6537,-1.3837;2.2489,-.4931,-2.2806;.7462,-1.5064,-.7238;1.3627,-.3114,-1.2514;.4521,-4.6091,-1.7398;-.6936,-3.6655,-.9142;-.0751,1.2764,.0346;-1.3489,2.4002,.1286;-.4668,-2.4557,.7135;3.2529,.0656,3.2249;2.4108,-.815,1.0902;-.7177,.0859,4.8109;-1.5811,-.799,2.6732;2.6992,.3426,-2.6389;2.0304,-3.6261,-2.8826;-3.3965,1.8178,-.37;-4.3293,-1.9598,-1.4228;-.9802,1.4964,1.4682;.7,-4.2611,-.1442; 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 4505 RIJ-COSX (HFX calculated with COS-X)) on IntName 3c-f-cation_dmso__TDDFT HFTyp RHF Charge 2 Mult 1 NEL 202 Dim 741 ENuc 2726.3668911117 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 3.591e-07 Time for diagonalization 0.081 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.064 sec Total time needed 0.149 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 22 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end 2 1 maxcore 10000 %cpcm SMD true SMDSolvent "dmso" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 379.32790319999987 AuxInfo=1/0/N:10,14,9,13,12,11,8,15,25,17,23,16,26,20,22,3,5,4,19,21,18,24,7,6,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,18.4,23.1,24.1,25.1,26.1/rA:41nS1S1FN4N4O1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s4;s4;s5;s5;s8;s9;s10;s13;s14;s24;s21;s19;s18;s5;s4;/rC:3.6223,-1.7727,-4.1557;-5.5838,.5004,-1.3944;1.7738,.6135,5.2705;.3415,-3.8786,-1.0291;-1.0464,1.4716,.4422;1.1457,.8324,-.8514;-2.1971,-2.9877,-.8496;-.2166,-1.4309,.4299;2.1943,-.1169,3.0844;1.7033,-.6035,1.8825;1.3053,.1323,4.1072;.3444,-.8311,1.7073;-.0486,-.1033,3.9803;-.5203,-.5945,2.7744;-1.5296,-.8608,-.0455;-2.4518,-1.8001,-.6483;-1.9232,.429,-.0155;-3.6727,-1.3011,-1.0175;-3.1422,.8364,-.4334;-4.0859,-.009,-.9303;1.8645,-2.734,-2.4265;2.5482,-1.6596,-2.9113;1.0124,-2.6537,-1.3837;2.2489,-.4931,-2.2806;.7462,-1.5064,-.7238;1.3627,-.3114,-1.2514;.4521,-4.6091,-1.7398;-.6936,-3.6655,-.9142;-.0751,1.2764,.0346;-1.3489,2.4002,.1286;-.4668,-2.4557,.7135;3.2529,.0656,3.2249;2.4108,-.815,1.0902;-.7177,.0859,4.8109;-1.5811,-.799,2.6732;2.6992,.3426,-2.6389;2.0304,-3.6261,-2.8826;-3.3965,1.8178,-.37;-4.3293,-1.9598,-1.4228;-.9802,1.4964,1.4682;.7,-4.2611,-.1442; Epsilon 46.8260 Refrac 1.4170 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S F N O C H 2.4900 1.7300 1.8900 2.2940 1.8500 1.2000 Solvent: DMSO Soln 1.4170 Soln25 1.4773 Sola 0.0000 Solb 0.8800 Solg 61.7800 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1960 GEPOL Volume 2894.1742 GEPOL Surface-area 1418.5803 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1954.23165245 2726.36689111 -4680.59854356 -8047.16897829 3366.57043473 -0.37760499 -3901.00793599 1946.77628354 2.00382960 101.000150295272 101.000150295272 202.000300590544 -148.876963181835 -7.090451426046 -155.967414607881 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 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32.2829 32.4767 32.7606 33.0179 33.3393 33.4854 33.7246 33.8174 33.9293 34.0844 34.4458 34.5067 34.7183 34.9945 35.0201 35.1470 35.4943 35.5053 35.7454 36.0169 36.2824 36.3986 36.4614 36.7313 37.1338 37.2959 37.4851 37.5117 37.6448 37.9785 38.1470 38.3275 38.4323 38.5167 38.7044 39.0068 39.2649 39.5178 39.5637 39.8289 39.8940 40.1041 40.3067 40.6255 40.7239 40.9342 41.0174 41.2429 41.3549 41.4438 41.5783 41.7709 41.8975 41.9407 42.0960 42.1925 42.2790 42.5347 42.6058 42.6998 42.9645 43.1515 43.1860 43.2459 43.4082 43.6694 43.7585 43.8902 44.0965 44.5667 44.6357 44.8015 44.9380 45.1667 45.2841 45.6366 45.8023 45.9752 46.0326 46.1301 46.2736 46.6210 46.8098 46.9147 46.9527 47.0911 47.3271 47.5629 47.6443 47.9392 47.9957 48.1867 48.5433 48.7682 48.9021 49.0871 49.1779 49.3302 49.5316 49.6076 49.8668 50.0155 50.2823 50.4953 50.7751 50.8130 50.9197 51.0810 51.1777 51.7894 51.9346 51.9575 52.1175 52.3052 52.5928 52.7539 52.7981 53.0122 53.0872 53.5609 53.6732 53.8807 54.1281 54.3161 54.3341 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6.0000 6.0000 6.0000 6.0000 7.0000 7.0000 6.0000 7.0000 6.0000 6.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2136 -0.2192 -0.6365 -0.6350 -0.6526 -1.0019 -0.9654 1.3774 -0.3509 1.0781 0.3308 2.0045 -0.2579 0.7547 1.3259 0.7150 0.5991 -0.5504 -0.3840 0.4434 -0.4859 0.3816 1.3725 -0.3792 0.1619 0.1142 0.2926 0.2348 0.2492 0.2920 -0.5191 -0.6609 -0.9564 -0.6575 -1.0161 0.0298 0.0168 -0.0107 0.0578 0.3819 0.3394 1.7937 1.7867 0.2620 2.8097 2.9656 1.3621 1.3827 0.9678 3.2534 -1.7391 2.9533 3.5862 3.4073 -2.4139 0.9160 -1.0330 -2.7230 2.7646 2.4897 3.1428 2.7823 3.2526 -7.3177 2.7589 2.9742 1.9636 0.7225 0.9883 0.9243 0.7212 0.5186 0.4460 -0.3812 0.4456 -0.2458 0.8651 0.8540 0.8651 0.8466 0.7293 0.7984 1.7937 1.7867 0.2620 2.8097 2.9656 1.3621 1.3827 0.9678 3.2534 -1.7391 2.9533 3.5862 3.4073 -2.4139 0.9160 -1.0330 -2.7230 2.7646 2.4897 3.1428 2.7823 3.2526 -7.3177 2.7589 2.9742 1.9636 0.7225 0.9883 0.9243 0.7212 0.5186 0.4460 -0.3812 0.4456 -0.2458 0.8651 0.8540 0.8651 0.8466 0.7293 0.7984 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.8719 0.1348 1.8312 0.1813 0.1309 -0.2623 0.1842 -0.2131 -0.1058 -1.1989 0.9803 0.2913 0.9121 1.1870 1.0129 0.1240 0.5277 0.1372 -0.7383 -0.2080 -0.1097 1.2136 0.9464 0.9692 0.5224 -0.1448 -0.1141 0.1484 -0.1874 -0.4411 1.3514 -0.2486 1.2590 0.2008 0.4171 -1.6067 2.4927 0.6925 -1.4194 1.0009 -0.3231 -0.5820 0.4399 0.1251 1.3582 -0.7026 0.1343 -0.1118 0.2187 -0.6104 -1.1420 1.3097 1.6981 -1.4908 0.1278 -0.1369 0.1663 0.1026 -0.1154 0.1249 0.6849 0.1603 -0.6653 1.8316 -1.3631 0.2822 0.1196 -0.3004 -0.2372 0.3648 0.1375 0.1081 -1.3974 -0.2800 0.7424 1.7028 -0.4832 0.1013 -0.1404 0.3186 0.2782 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13 10 14 10 25 10 31 10 33 10 34 11 12 11 13 11 24 11 25 11 30 11 32 11 34 12 13 12 14 12 15 12 16 12 24 12 25 12 34 13 14 13 24 13 25 13 32 13 34 14 15 14 16 14 17 14 18 14 22 14 24 14 25 14 28 14 30 14 34 14 37 14 38 14 39 15 16 15 17 15 19 15 24 15 25 15 30 15 34 15 38 16 18 16 24 16 25 16 28 16 34 16 37 16 39 17 19 17 38 18 19 18 37 19 38 20 21 20 22 20 24 20 36 21 22 21 23 21 24 21 25 21 36 22 24 22 25 22 27 22 30 22 32 22 35 22 36 22 40 23 24 23 25 23 35 24 25 24 27 24 30 24 34 24 35 24 36 24 40 25 30 25 32 25 35 27 30 SINGLET 1 0.135459 97 98 98 98 98 99 99 a a a a a a a 101 101 102 103 104 101 103 a a a a a a a 0.012555 0.472488 0.065423 0.180018 0.107636 0.104751 0.023455 -0.11204951 0.68737770 -0.25577881 0.42428505 0.32807935 -0.32365312 -0.15314916 2 0.136064 98 98 99 99 99 99 a a a a a a 101 103 101 102 103 104 a a a a a a 0.099742 0.016998 0.450785 0.116468 0.030219 0.266514 -0.31581904 -0.13037473 -0.67140542 -0.34127402 -0.17383480 0.51625007 3 0.145922 96 97 100 100 a a a a 102 102 101 103 a a a a 0.018198 0.027077 0.888564 0.016649 -0.13490021 0.16455202 -0.94263665 0.12903109 4 0.150708 97 97 97 98 98 99 100 a a a a a a a 101 102 103 101 103 101 102 a a a a a a a 0.696992 0.019923 0.030334 0.033709 0.017916 0.010986 0.128828 0.83486074 -0.14114919 -0.17416796 0.18359998 -0.13385045 -0.10481271 -0.35892627 5 0.152965 96 97 98 98 98 98 99 99 99 100 a a a a a a a a a a 101 103 101 102 103 104 101 102 103 102 a a a a a a a a a a 0.060520 0.018905 0.103279 0.102525 0.292279 0.054426 0.011216 0.010015 0.027517 0.283344 0.24600807 0.13749665 0.32137031 -0.32019591 -0.54062819 -0.23329360 -0.10590725 0.10007269 0.16588242 0.53230077 6 0.154211 96 97 98 98 98 99 99 99 99 100 a a a a a a a a a a 101 101 101 102 103 101 102 103 104 102 a a a a a a a a a a 0.057909 0.037482 0.032150 0.011702 0.108249 0.052264 0.208005 0.070374 0.263427 0.133442 0.24064262 0.19360204 -0.17930525 0.10817366 0.32901181 -0.22861369 -0.45607613 0.26528094 -0.51325103 0.36529775 7 0.154458 96 97 97 98 98 98 99 99 99 99 100 a a a a a a a a a a a 101 101 102 102 103 104 101 102 103 104 102 a a a a a a a a a a a 0.091759 0.113990 0.010501 0.098893 0.044825 0.053532 0.050638 0.063589 0.117349 0.117251 0.206395 0.30291720 0.33762454 -0.10247374 0.31447281 0.21171956 0.23137025 0.22502941 0.25216816 -0.34256224 0.34241941 0.45430763 8 0.160046 96 96 97 98 98 100 100 a a a a a a a 101 102 102 101 102 101 102 a a a a a a a 0.292829 0.011530 0.503416 0.014717 0.031581 0.026250 0.074415 -0.54113658 -0.10737936 -0.70951834 -0.12131356 -0.17771125 -0.16201706 0.27279176 9 0.162736 96 97 97 100 a a a a 101 101 102 102 a a a a 0.418775 0.066246 0.328257 0.124936 0.64712813 -0.25738232 -0.57293694 -0.35346252 10 0.164975 98 98 99 99 99 99 a a a a a a 101 102 101 102 103 104 a a a a a a 0.033089 0.037812 0.289677 0.550394 0.014380 0.053537 -0.18190319 0.19445409 -0.53821614 0.74188510 0.11991614 -0.23138083 11 0.166972 96 96 97 97 98 98 98 98 99 99 100 a a a a a a a a a a a 101 102 101 102 101 102 103 104 101 102 101 a a a a a a a a a a a 0.017374 0.053190 0.013942 0.043071 0.161642 0.578514 0.047548 0.011270 0.017446 0.023541 0.012077 -0.13181106 0.23063035 -0.11807835 -0.20753529 0.40204695 0.76060095 -0.21805604 -0.10615922 -0.13208355 -0.15343212 -0.10989504 12 0.168744 96 98 98 100 100 100 a a a a a a 102 101 102 101 103 104 a a a a a a 0.705018 0.022541 0.045051 0.023999 0.132898 0.012464 0.83965321 -0.15013754 -0.21225249 -0.15491579 -0.36455182 0.11164142 13 0.173919 95 100 a a 101 103 a a 0.930694 0.048106 0.96472467 0.21933191 14 0.175014 95 96 100 a a a 101 102 103 a a a 0.046129 0.173646 0.708942 -0.21477624 0.41670892 0.84198723 15 0.179476 96 96 97 97 100 100 a a a a a a 102 103 103 104 103 104 a a a a a a 0.012446 0.016053 0.439565 0.031075 0.010110 0.432186 -0.11155942 -0.12670182 -0.66299705 -0.17628102 0.10055071 0.65740878 16 0.182411 95 96 96 97 97 97 98 98 100 100 a a a a a a a a a a 102 103 104 101 103 104 103 104 103 104 a a a a a a a a a a 0.011990 0.053902 0.015209 0.020986 0.339424 0.095964 0.030258 0.013467 0.016336 0.333542 -0.10949878 0.23216790 -0.12332338 0.14486592 0.58260086 -0.30978105 0.17394765 -0.11604567 0.12781115 0.57753070 17 0.184568 95 97 97 a a a 102 103 104 a a a 0.954146 0.011860 0.018002 0.97680412 0.10890278 -0.13417333 18 0.184817 98 98 99 99 a a a a 103 104 103 104 a a a a 0.060355 0.012312 0.666306 0.230931 0.24567344 0.11095868 0.81627546 0.48055230 19 0.185756 95 96 97 97 98 99 100 a a a a a a a 102 103 103 104 104 103 104 a a a a a a a 0.015967 0.023458 0.013310 0.672643 0.105206 0.010128 0.118125 -0.12636097 -0.15316005 -0.11536782 -0.82014834 -0.32435435 -0.10064004 -0.34369388 20 0.187528 96 97 97 98 98 99 a a a a a a 103 103 104 103 104 104 a a a a a a 0.011083 0.029647 0.112466 0.170310 0.603231 0.045615 0.10527481 -0.17218278 0.33535994 0.41268645 -0.77667917 0.21357580 21 0.190001 96 96 97 97 98 a a a a a 101 103 103 104 104 a a a a a 0.021524 0.825958 0.042068 0.012236 0.010321 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