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 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 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 360.3294999999999 AuxInfo=1/0/N:11,9,13,10,14,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.4,22.1,23.1,24.1,25.1/rA:41nS1S1HN4N4O1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHH/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:3.6147,-1.7695,-4.1626;-5.5854,.495,-1.3797;1.6964,.5272,5.0855;.3467,-3.875,-1.0223;-1.0445,1.473,.4459;1.147,.8368,-.8522;-2.1931,-2.9884,-.8397;-.211,-1.4257,.4341;2.1893,-.1231,3.0994;1.7083,-.6071,1.8907;1.3188,.1443,4.1442;.3484,-.8251,1.7119;-.0389,-.0914,3.979;-.5197,-.58,2.7744;-1.5258,-.8595,-.041;-2.4483,-1.8007,-.6397;-1.9208,.4297,-.0111;-3.6709,-1.3036,-1.0062;-3.1414,.8354,-.4266;-4.0854,-.0119,-.9195;1.8652,-2.7306,-2.425;2.5459,-1.6562,-2.9133;1.0159,-2.6499,-1.3797;2.2483,-.4895,-2.2824;.7505,-1.5023,-.7202;1.3647,-.3073,-1.2508;.4575,-4.6067,-1.7317;-.6886,-3.6627,-.9063;-.074,1.2798,.0357;-1.349,2.4018,.1353;-.4585,-2.4503,.7214;3.2538,.044,3.2199;2.4138,-.8236,1.0972;-.7296,.0973,4.7931;-1.5815,-.7775,2.6655;2.6964,.3462,-2.6435;2.03,-3.6229,-2.8809;-3.3968,1.8164,-.3634;-4.3282,-1.9639,-1.4078;-.9751,1.4938,1.472;.7063,-4.2555,-.137; 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 4409 RIJ-COSX (HFX calculated with COS-X)) on IntName 3b-f-cation_dmso__TDDFT HFTyp RHF Charge 2 Mult 1 NEL 194 Dim 727 ENuc 2574.2795837276 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 3.578e-07 Time for diagonalization 0.076 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.060 sec Total time needed 0.139 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 1,2,3,4,5,6,7,8,9,10 360.3294999999999 AuxInfo=1/0/N:11,9,13,10,14,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.4,22.1,23.1,24.1,25.1/rA:41nS1S1HN4N4O1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHH/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:3.6147,-1.7695,-4.1626;-5.5854,.495,-1.3797;1.6964,.5272,5.0855;.3467,-3.875,-1.0223;-1.0445,1.473,.4459;1.147,.8368,-.8522;-2.1931,-2.9884,-.8397;-.211,-1.4257,.4341;2.1893,-.1231,3.0994;1.7083,-.6071,1.8907;1.3188,.1443,4.1442;.3484,-.8251,1.7119;-.0389,-.0914,3.979;-.5197,-.58,2.7744;-1.5258,-.8595,-.041;-2.4483,-1.8007,-.6397;-1.9208,.4297,-.0111;-3.6709,-1.3036,-1.0062;-3.1414,.8354,-.4266;-4.0854,-.0119,-.9195;1.8652,-2.7306,-2.425;2.5459,-1.6562,-2.9133;1.0159,-2.6499,-1.3797;2.2483,-.4895,-2.2824;.7505,-1.5023,-.7202;1.3647,-.3073,-1.2508;.4575,-4.6067,-1.7317;-.6886,-3.6627,-.9063;-.074,1.2798,.0357;-1.349,2.4018,.1353;-.4585,-2.4503,.7214;3.2538,.044,3.2199;2.4138,-.8236,1.0972;-.7296,.0973,4.7931;-1.5815,-.7775,2.6655;2.6964,.3462,-2.6435;2.03,-3.6229,-2.8809;-3.3968,1.8164,-.3634;-4.3282,-1.9639,-1.4078;-.9751,1.4938,1.472;.7063,-4.2555,-.137; 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 1946 GEPOL Volume 2832.0631 GEPOL Surface-area 1382.1458 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1855.07002498 2574.27958373 -4429.34960871 -7606.87793906 3177.52833035 -0.36830122 -3703.11559431 1848.04556932 2.00380102 97.000146309754 97.000146309754 194.000292619508 -141.590746675080 -6.798117405930 -148.388864081010 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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15 38 16 18 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 26 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 0.135653 94 94 94 94 95 95 a a a a a a 97 98 99 100 97 99 a a a a a a 0.473391 0.069421 0.180926 0.115374 0.112431 0.025256 -0.68803380 -0.26347883 -0.42535432 -0.33966774 0.33530719 0.15892171 2 0.136202 94 94 95 95 95 95 a a a a a a 97 99 97 98 99 100 a a a a a a 0.105149 0.018925 0.446144 0.113712 0.032130 0.266876 -0.32426690 -0.13756992 -0.66793989 0.33721248 -0.17924910 0.51660065 3 0.146327 93 96 96 a a a 98 97 99 a a a 0.042270 0.883635 0.017845 -0.20559787 -0.94001885 0.13358405 4 0.151641 93 93 96 96 a a a a 97 99 98 100 a a a a 0.544483 0.045053 0.317099 0.017284 -0.73789086 0.21225685 -0.56311576 0.13146776 5 0.153413 92 94 94 94 94 95 95 95 96 a a a a a a a a a 97 97 98 99 100 97 98 99 98 a a a a a a a a a 0.012964 0.139942 0.171671 0.417066 0.085246 0.015097 0.015509 0.040933 0.074011 -0.11385740 -0.37408883 -0.41433151 0.64580619 0.29196939 0.12287161 0.12453323 -0.20231867 0.27204878 6 0.154413 94 94 94 95 95 95 95 a a a a a a a 97 99 100 97 98 99 100 a a a a a a a 0.011025 0.022639 0.022198 0.103217 0.263869 0.175136 0.371276 0.10499874 -0.15046373 0.14899032 0.32127443 -0.51368138 -0.41849208 0.60932435 7 0.156078 92 93 93 94 94 96 96 a a a a a a a 97 97 98 98 99 97 98 a a a a a a a 0.130529 0.292747 0.029466 0.036139 0.022366 0.012332 0.421460 -0.36128866 -0.54106076 -0.17165705 0.19010204 -0.14955217 0.11104822 0.64919922 8 0.162046 91 92 92 93 93 94 94 96 96 a a a a a a a a a 97 97 98 97 98 97 98 97 99 a a a a a a a a a 0.026363 0.109154 0.010139 0.012074 0.707115 0.013141 0.026729 0.038763 0.014666 -0.16236566 -0.33038475 0.10069235 -0.10987979 0.84090159 -0.11463587 0.16349134 -0.19688235 -0.12110164 9 0.163548 91 92 93 93 96 a a a a a 97 97 97 98 98 a a a a a 0.031475 0.671978 0.063743 0.079680 0.109843 -0.17741061 0.81974285 -0.25247457 0.28227700 0.33142604 10 0.165293 94 94 95 95 95 95 a a a a a a 97 98 97 98 99 100 a a a a a a 0.035431 0.030913 0.283797 0.563054 0.015448 0.053477 -0.18823252 -0.17582083 -0.53272640 -0.75036936 0.12428842 -0.23125184 11 0.166373 91 92 93 96 a a a a 97 98 98 98 a a a a 0.882475 0.019759 0.040017 0.019132 0.93940167 -0.14056568 0.20004317 0.13831827 12 0.167164 91 92 93 94 94 94 94 95 95 a a a a a a a a a 97 97 98 97 98 99 100 97 98 a a a a a a a a a 0.012782 0.031283 0.016174 0.185885 0.626246 0.045593 0.012820 0.021238 0.026353 -0.11305705 -0.17686872 0.12717668 0.43114358 -0.79135682 -0.21352457 -0.11322553 -0.14573362 0.16233696 13 0.171392 91 91 92 93 96 96 96 a a a a a a a 97 98 98 98 97 99 100 a a a a a a a 0.023125 0.011248 0.618179 0.010985 0.017963 0.251213 0.016185 -0.15206792 -0.10605669 -0.78624328 -0.10481028 -0.13402622 -0.50121123 0.12722108 14 0.175471 91 92 93 96 a a a a 98 98 98 99 a a a a 0.143017 0.301513 0.023958 0.489489 0.37817654 -0.54910207 0.15478506 0.69963493 15 0.177058 91 92 96 a a a 98 98 99 a a a 0.818841 0.012294 0.138119 -0.90489855 -0.11087700 0.37164411 16 0.180798 91 92 93 93 96 96 a a a a a a 98 99 99 100 99 100 a a a a a a 0.011082 0.010726 0.296336 0.021366 0.019649 0.593858 -0.10527099 0.10356798 0.54436757 0.14617099 -0.14017614 -0.77062155 17 0.184081 92 93 93 93 94 96 96 a a a a a a a 99 97 99 100 99 98 100 a a a a a a a 0.045718 0.035282 0.518107 0.037717 0.016505 0.010362 0.227471 0.21381858 0.18783483 0.71979640 -0.19420820 0.12847213 0.10179197 0.47693962 18 0.185034 94 94 95 95 a a a a 99 100 99 100 a a a a 0.058104 0.016988 0.666674 0.236671 0.24104774 0.13033682 0.81650110 0.48648831 19 0.186576 93 94 94 96 a a a a 100 99 100 100 a a a a 0.717267 0.013443 0.125816 0.065160 -0.84691607 0.11594531 -0.35470491 -0.25526408 20 0.187552 93 93 94 94 95 a a a a a 99 100 99 100 100 a a a a a 0.016410 0.146196 0.177371 0.574854 0.046115 -0.12810128 0.38235592 0.42115455 -0.75819125 0.21474314 21 0.191620 91 92 92 93 a a a a 99 97 99 99 a a a a 0.033168 0.011724 0.843018 0.036256 0.18212152 -0.10827940 -0.91816020 0.19041136 22 0.194345 91 91 92 92 92 a a a a a 99 101 99 100 101 a a a a a 0.846626 0.012464 0.021547 0.038016 0.018390 -0.92012298 -0.11164141 -0.14679027 0.19497712 0.13561048 23 0.196429 90 91 92 a a a 97 99 100 a a a 0.049886 0.055902 0.856071 -0.22335096 0.23643521 0.92524108 24 0.198276 91 91 91 91 92 92 92 93 96 96 a a a a a a a a a a 99 100 101 102 99 101 102 102 101 102 a a a a a a a a a a 0.023389 0.594242 0.083807 0.044587 0.019050 0.074855 0.045860 0.038245 0.010893 0.016394 -0.15293589 -0.77087062 0.28949470 0.21115615 -0.13802198 -0.27359644 0.21414875 0.19556336 0.10437038 -0.12803784 25 0.200832 91 91 91 91 91 92 92 93 96 96 a a a a a a a a a a 99 100 101 102 103 101 102 102 101 102 a a a a a a a a a a 0.019406 0.382077 0.161680 0.088711 0.010473 0.108112 0.069935 0.068833 0.018691 0.031219 0.13930440 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