Orca 5.0.4 RELEASE 1 2 3 4 5 35s16p2d 5s2p 18s5p2d 18s5p2d 18s5p2d 5s4p2d 3s2p 4s3p2d 4s3p2d 4s3p2d 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 S S H 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 O H H H H H H C 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 2 2 2 2 2 2 2 2 4 2 2 2 2 2 2 5 2 2 2 388.33959999999985 AuxInfo=1/0/N:42,9,11,10,13,12,14,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,35,2,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,18.4,23.1,24.1,26.1,27.1/rA:45nS1S1HN4N4O1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHOHHHHHHCHHH/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;s35;s42;s42;s42;/rC:3.6924,-2.094,-4.109;-5.4629,.7731,-1.5497;1.5014,.7418,5.0439;.2504,-3.8697,-.9477;-.8905,1.5981,.284;1.2286,.8058,-1.0529;-2.25,-2.8472,-.8372;-.2019,-1.3425,.3815;2.0556,.2793,3.0234;1.6261,-.2483,1.8132;1.1834,.3201,4.0969;.3379,-.7346,1.6588;-.0997,-.1961,3.9829;-.5177,-.7412,2.7746;-1.476,-.7207,-.1411;-2.4443,-1.6393,-.6991;-1.8113,.5832,-.1512;-3.6396,-1.0985,-1.0913;-3.0098,1.033,-.5904;-3.99,.215,-1.0582;1.8551,-2.8773,-2.3704;2.5935,-1.8635,-2.9025;.9931,-2.7005,-1.3471;2.3236,-.6494,-2.3547;.7762,-1.5087,-.7489;1.4273,-.3706,-1.3557;.3251,-4.6334,-1.6275;-.7729,-3.596,-.8566;.0615,1.3581,-.14;-1.1624,2.5347,-.0327;-.5227,-2.3406,.6859;3.0667,.6568,3.1181;2.324,-.2835,.987;-.7623,-.1846,4.8381;-1.7205,-1.3187,2.5869;2.8062,.146,-2.7599;1.9834,-3.8008,-2.7728;-3.2158,2.027,-.5629;-4.3316,-1.7418,-1.4612;-.8034,1.6318,1.3071;.5776,-4.2344,-.0434;-2.6389,-1.3322,3.6666;-3.5328,-1.8297,3.294;-2.8943,-.3161,3.9804;-2.2407,-1.8915,4.5177; 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 4788 RIJ-COSX (HFX calculated with COS-X)) on IntName 3f-f-cation_dmso__TDDFT HFTyp RHF Charge 2 Mult 1 NEL 210 Dim 791 ENuc 2961.8099754309 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 3.386e-07 Time for diagonalization 0.099 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.065 sec Total time needed 0.168 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 10 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 1,2,3,4,5,6,7,8,9,10 388.33959999999985 AuxInfo=1/0/N:42,9,11,10,13,12,14,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,35,2,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,18.4,23.1,24.1,26.1,27.1/rA:45nS1S1HN4N4O1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHOHHHHHHCHHH/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;s35;s42;s42;s42;/rC:3.6924,-2.094,-4.109;-5.4629,.7731,-1.5497;1.5014,.7418,5.0439;.2504,-3.8697,-.9477;-.8905,1.5981,.284;1.2286,.8058,-1.0529;-2.25,-2.8472,-.8372;-.2019,-1.3425,.3815;2.0556,.2793,3.0234;1.6261,-.2483,1.8132;1.1834,.3201,4.0969;.3379,-.7346,1.6588;-.0997,-.1961,3.9829;-.5177,-.7412,2.7746;-1.476,-.7207,-.1411;-2.4443,-1.6393,-.6991;-1.8113,.5832,-.1512;-3.6396,-1.0985,-1.0913;-3.0098,1.033,-.5904;-3.99,.215,-1.0582;1.8551,-2.8773,-2.3704;2.5935,-1.8635,-2.9025;.9931,-2.7005,-1.3471;2.3236,-.6494,-2.3547;.7762,-1.5087,-.7489;1.4273,-.3706,-1.3557;.3251,-4.6334,-1.6275;-.7729,-3.596,-.8566;.0615,1.3581,-.14;-1.1624,2.5347,-.0327;-.5227,-2.3406,.6859;3.0667,.6568,3.1181;2.324,-.2835,.987;-.7623,-.1846,4.8381;-1.7205,-1.3187,2.5869;2.8062,.146,-2.7599;1.9834,-3.8008,-2.7728;-3.2158,2.027,-.5629;-4.3316,-1.7418,-1.4612;-.8034,1.6318,1.3071;.5776,-4.2344,-.0434;-2.6389,-1.3322,3.6666;-3.5328,-1.8297,3.294;-2.8943,-.3161,3.9804;-2.2407,-1.8915,4.5177; Epsilon 46.8260 Refrac 1.4170 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S H N O C 2.4900 1.2000 1.8900 2.2940 1.8500 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 2108 GEPOL Volume 3053.6013 GEPOL Surface-area 1461.1492 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1969.48426009 2961.80997543 -4931.29423552 -8534.11832328 3602.82408776 -0.35938646 -3931.36836502 1961.88410494 2.00387391 105.000147975747 105.000147975747 210.000295951493 -152.180064214979 -7.346469289488 -159.526533504468 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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-0.1026 -0.1699 0.1246 0.9647 0.7958 0.8147 0.8227 -0.1255 -0.1303 -0.1131 0 21 1 19 2 10 2 12 2 13 3 7 3 15 3 20 3 22 3 24 3 25 3 26 3 27 3 40 4 5 4 8 4 9 4 13 4 14 4 15 4 16 4 18 4 28 4 29 4 39 5 7 5 11 5 22 5 23 5 24 5 25 6 7 6 14 6 15 6 17 6 24 7 8 7 9 7 10 7 11 7 12 7 13 7 14 7 15 7 16 7 18 7 20 7 24 7 25 7 28 7 30 7 32 7 33 7 34 8 9 8 10 8 11 8 12 8 13 8 14 8 16 8 22 8 24 8 25 8 31 8 32 8 33 9 10 9 11 9 12 9 13 9 16 9 22 9 24 9 25 9 30 9 31 9 32 9 33 9 34 10 11 10 12 10 13 10 24 10 31 10 32 10 33 10 41 11 12 11 13 11 22 11 25 11 30 11 31 11 32 11 33 11 41 12 13 12 14 12 16 12 22 12 25 12 31 12 32 12 33 12 34 12 41 12 42 12 44 13 14 13 15 13 16 13 22 13 25 13 30 13 31 13 32 13 33 13 41 14 15 14 16 14 17 14 18 14 19 14 22 14 24 14 25 14 28 14 30 14 32 14 34 14 37 14 38 14 39 14 43 15 16 15 17 15 19 15 24 15 25 15 34 15 38 16 18 16 22 16 28 16 29 16 37 16 39 16 43 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 35 21 36 22 23 22 24 22 25 22 27 22 30 22 36 22 40 23 24 23 25 23 35 24 25 24 27 24 30 24 32 24 35 24 36 24 40 25 30 25 32 25 35 27 30 34 41 41 42 41 43 41 44 42 43 42 44 43 44 SINGLET 1 0.132493 104 104 a a 105 106 a a 0.951386 0.028882 0.97539009 -0.16994827 2 0.135533 101 101 101 101 102 a a a a a 105 106 107 108 105 a a a a a 0.595429 0.041652 0.258079 0.056994 0.019857 0.77164031 0.20408818 0.50801506 0.23873481 0.14091465 3 0.137082 101 102 102 102 102 a a a a a 105 105 106 107 108 a a a a a 0.016051 0.483597 0.142057 0.014129 0.323552 0.12669350 -0.69541118 0.37690401 -0.11886431 0.56881652 4 0.144034 104 104 a a 105 106 a a 0.030148 0.960333 -0.17363321 -0.97996569 5 0.146045 100 100 103 103 a a a a 105 106 105 107 a a a a 0.021513 0.039300 0.882105 0.014481 -0.14667344 -0.19824147 -0.93920446 0.12033712 6 0.152452 100 100 103 103 a a a a 105 107 106 108 a a a a 0.484207 0.049115 0.387447 0.022254 -0.69584975 0.22161890 -0.62245252 0.14917852 7 0.153250 101 101 101 101 102 103 a a a a a a 105 106 107 108 107 106 a a a a a a 0.206481 0.139253 0.560120 0.035863 0.013849 0.016881 -0.45440224 -0.37316571 0.74841161 0.18937420 0.11767995 0.12992864 8 0.154881 102 102 102 102 a a a a 105 106 107 108 a a a a 0.120741 0.266045 0.102183 0.478021 -0.34747742 0.51579594 0.31965998 -0.69139065 9 0.157845 99 100 100 103 103 a a a a a 105 105 106 105 106 a a a a a 0.047876 0.335460 0.063858 0.037781 0.463089 0.21880599 -0.57918935 -0.25270113 0.19437264 0.68050677 10 0.161567 104 104 a a 107 108 a a 0.847123 0.135763 0.92039261 -0.36845981 11 0.164146 99 100 101 102 102 103 a a a a a a 105 105 106 105 106 106 a a a a a a 0.727247 0.017226 0.014465 0.067739 0.098476 0.041499 -0.85278755 -0.13124680 -0.12027063 0.26026721 0.31380920 0.20371410 12 0.164504 99 101 102 102 102 104 a a a a a a 105 105 105 106 108 108 a a a a a a 0.150706 0.011495 0.260952 0.430144 0.035061 0.083676 -0.38820926 0.10721436 -0.51083454 -0.65585328 -0.18724618 0.28926852 13 0.164644 99 102 102 104 104 a a a a a 105 105 106 107 108 a a a 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