Orca 5.0.4 RELEASE 1 2 3 4 5 35s16p2d 18s5p2d 18s5p2d 18s5p2d 5s2p 5s4p2d 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 41 42 43 S S C 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 H H H 1 1 2 3 3 4 4 2 2 2 2 2 2 2 2 2 2 3 3 2 3 2 2 3 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 372.34019999999987 AuxInfo=1/0/N:3,9,13,10,14,11,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,18.4,23.1,24.1,25.1,26.1/rA:44nS1S1CN4N4O1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHHHHH/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;s3;s3;s3;/rC:3.6154,-1.7695,-4.1828;-5.5872,.5015,-1.4301;1.8124,.6473,5.4476;.336,-3.8824,-1.0592;-1.0553,1.4569,.4329;1.1315,.8297,-.8794;-2.2041,-2.9916,-.8928;-.2262,-1.439,.4018;2.1603,-.1346,3.0808;1.6851,-.6106,1.8664;1.3033,.1186,4.1449;.3304,-.8426,1.6817;-.055,-.1363,3.9582;-.5342,-.6154,2.752;-1.5388,-.8696,-.0747;-2.4588,-1.805,-.6856;-1.9323,.4198,-.0364;-3.6786,-1.3032,-1.0554;-3.1494,.8308,-.4569;-4.0911,-.0112,-.9625;1.8592,-2.735,-2.4545;2.541,-1.6593,-2.9379;1.0062,-2.6565,-1.4119;2.2401,-.494,-2.3062;.7379,-1.5106,-.7509;1.3523,-.3139,-1.2774;.4519,-4.614,-1.7679;-.7001,-3.6702,-.9499;-.086,1.2682,.0176;-1.3604,2.3902,.1368;-.4761,-2.465,.6819;3.2247,.0396,3.1997;2.3968,-.8108,1.0739;-.7495,.0336,4.7748;-1.5949,-.8222,2.6476;2.6888,.3427,-2.6642;2.0269,-3.6263,-2.9113;-3.4027,1.8121,-.39;-4.3342,-1.959,-1.4671;-.9819,1.4615,1.459;.6902,-4.2625,-.1716;2.9032,.6558,5.4723;1.4536,.0441,6.2858;1.4635,1.6705,5.6176; 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 4646 RIJ-COSX (HFX calculated with COS-X)) on IntName 3e-f-cation_dmso__TDDFT HFTyp RHF Charge 2 Mult 1 NEL 202 Dim 768 ENuc 2721.3679720130 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 3.302e-07 Time for diagonalization 0.093 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.072 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 1,2,3,4,5,6,7,8,9,10 372.34019999999987 AuxInfo=1/0/N:3,9,13,10,14,11,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,18.4,23.1,24.1,25.1,26.1/rA:44nS1S1CN4N4O1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHHHHH/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;s3;s3;s3;/rC:3.6154,-1.7695,-4.1828;-5.5872,.5015,-1.4301;1.8124,.6473,5.4476;.336,-3.8824,-1.0592;-1.0553,1.4569,.4329;1.1315,.8297,-.8794;-2.2041,-2.9916,-.8928;-.2262,-1.439,.4018;2.1603,-.1346,3.0808;1.6851,-.6106,1.8664;1.3033,.1186,4.1449;.3304,-.8426,1.6817;-.055,-.1363,3.9582;-.5342,-.6154,2.752;-1.5388,-.8696,-.0747;-2.4588,-1.805,-.6856;-1.9323,.4198,-.0364;-3.6786,-1.3032,-1.0554;-3.1494,.8308,-.4569;-4.0911,-.0112,-.9625;1.8592,-2.735,-2.4545;2.541,-1.6593,-2.9379;1.0062,-2.6565,-1.4119;2.2401,-.494,-2.3062;.7379,-1.5106,-.7509;1.3523,-.3139,-1.2774;.4519,-4.614,-1.7679;-.7001,-3.6702,-.9499;-.086,1.2682,.0176;-1.3604,2.3902,.1368;-.4761,-2.465,.6819;3.2247,.0396,3.1997;2.3968,-.8108,1.0739;-.7495,.0336,4.7748;-1.5949,-.8222,2.6476;2.6888,.3427,-2.6642;2.0269,-3.6263,-2.9113;-3.4027,1.8121,-.39;-4.3342,-1.959,-1.4671;-.9819,1.4615,1.459;.6902,-4.2625,-.1716;2.9032,.6558,5.4723;1.4536,.0441,6.2858;1.4635,1.6705,5.6176; Epsilon 46.8260 Refrac 1.4170 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S C N O H 2.4900 1.8500 1.8900 2.2940 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 2132 GEPOL Volume 2950.3716 GEPOL Surface-area 1452.5902 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1894.34348219 2721.36797201 -4615.71145420 -7951.91803506 3336.20658086 -0.36529354 -3781.43064772 1887.08716553 2.00384525 101.000156402157 101.000156402157 202.000312804313 -145.995665469880 -7.062446018517 -153.058111488397 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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44.0732 44.2618 44.4224 44.4466 44.7602 44.9043 45.1945 45.3041 45.6551 45.8302 45.9037 46.0077 46.0666 46.0779 46.4106 46.6703 46.7262 46.9549 47.0813 47.2183 47.3807 47.5679 47.7755 47.8929 47.9656 48.2133 48.4168 48.6685 48.8585 49.0662 49.2919 49.3457 49.4196 49.6507 49.7759 49.8532 50.2560 50.4220 50.5045 50.8412 50.9974 51.2295 51.3768 51.7918 51.8783 52.1669 52.2439 52.3928 52.5991 52.8342 52.9880 53.0457 53.1937 53.2388 53.5437 53.7594 54.0455 54.2076 54.3278 54.6947 54.8357 55.0181 55.1921 55.2637 55.3722 55.5300 55.6340 55.7461 55.8596 56.2216 56.4000 56.6101 56.7980 56.9413 57.0470 57.1868 57.3306 57.4979 57.6115 57.7075 57.8678 57.9773 58.1304 58.3038 58.3547 58.8768 58.9099 58.9907 59.3218 59.4286 59.6417 59.8284 60.1806 60.2094 60.3456 60.4787 60.8065 60.9164 61.2077 61.3270 61.7328 61.8512 61.9808 62.1647 62.4238 62.6460 62.7857 63.0118 63.0693 63.3733 63.5040 63.6269 63.7347 64.3099 64.3885 64.6727 64.7900 65.0330 65.3936 65.4978 65.7339 66.2062 66.2181 66.4867 66.5961 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10 32 10 33 10 34 10 41 10 42 10 43 11 12 11 13 11 14 11 22 11 24 11 25 11 30 11 32 11 33 11 34 12 13 12 14 12 15 12 16 12 24 12 25 12 30 12 32 12 33 12 34 13 14 13 24 13 25 13 28 13 32 13 33 13 34 14 15 14 16 14 17 14 18 14 22 14 24 14 25 14 28 14 29 14 30 14 34 14 37 14 38 14 39 15 16 15 17 15 18 15 19 15 22 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 42 43 SINGLET 1 0.135771 97 97 97 97 99 99 100 a a a a a a a 101 102 103 104 101 103 101 a a a a a a a 0.458673 0.061393 0.179915 0.100472 0.108878 0.027338 0.022375 -0.67725388 -0.24777543 0.42416409 -0.31697246 -0.32996685 0.16534350 -0.14958174 2 0.136364 97 97 98 98 98 98 99 99 99 a a a a a a a a a 101 103 101 102 103 104 101 102 104 a a a a a a a a a 0.047841 0.011007 0.419971 0.087040 0.035182 0.213550 0.082321 0.028239 0.062749 0.21872584 -0.10491562 -0.64805138 0.29502477 0.18756935 0.46211495 -0.28691720 0.16804367 0.25049676 3 0.144367 96 97 100 100 a a a a 102 101 101 103 a a a a 0.011711 0.025649 0.901906 0.011586 -0.10821637 0.16015320 -0.94968749 -0.10763927 4 0.148182 96 97 98 99 99 99 100 a a a a a a a 102 101 101 101 102 103 101 a a a a a a a 0.030725 0.061758 0.184355 0.633352 0.012452 0.023908 0.012648 -0.17528620 -0.24851072 -0.42936637 0.79583426 0.11158806 0.15462150 -0.11246116 5 0.152242 96 96 97 97 100 100 a a a a a a 101 103 101 103 102 104 a a a a a a 0.149789 0.017247 0.014891 0.054113 0.690673 0.015268 0.38702541 0.13132854 0.12202993 0.23262278 0.83106744 -0.12356365 6 0.153892 96 97 97 97 97 99 99 99 100 100 a a a a a a a a a a 101 101 102 103 104 102 103 104 102 103 a a a a a a a a a a 0.047013 0.152187 0.139127 0.364421 0.067793 0.099683 0.051053 0.018386 0.022255 0.013301 -0.21682368 0.39011113 0.37299704 0.60367268 -0.26037168 0.31572637 0.22594818 -0.13559630 -0.14918157 0.11533060 7 0.154572 97 97 98 98 98 98 99 99 99 99 a a a a a a a a a a 102 104 101 102 103 104 101 102 103 104 a a a a a a a a a a 0.016214 0.011636 0.096077 0.156769 0.152609 0.301827 0.024103 0.102656 0.044756 0.080295 0.12733343 -0.10786914 0.30996339 -0.39594020 0.39065138 0.54938785 0.15525183 -0.32039976 0.21155691 0.28336326 8 0.156419 96 97 97 97 98 98 98 99 99 100 a a a a a a a a a a 101 101 102 103 101 102 104 101 102 102 a a a a a a a a a a 0.207453 0.011311 0.066634 0.025157 0.011276 0.149148 0.012691 0.010229 0.286067 0.173772 -0.45546991 -0.10635359 -0.25813502 -0.15861016 0.10618749 -0.38619714 0.11265475 -0.10113980 0.53485277 0.41685969 9 0.161300 95 96 97 98 99 100 a a a a a a 101 101 102 102 102 102 a a a a a a 0.085409 0.486165 0.026215 0.064690 0.240388 0.065280 0.29224830 0.69725505 -0.16191037 -0.25434196 0.49029350 -0.25549863 10 0.164814 95 96 99 a a a 101 101 102 a a a 0.882695 0.021267 0.055613 0.93951860 -0.14583245 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