Orca 5.0.4 RELEASE 1 2 3 4 5 15s10p3d1f 5s1p 12s7p2d1f 12s7p2d1f 12s7p2d1f 6s6p2d1f 3s1p 6s4p2d1f 6s4p2d1f 6s4p2d1f 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 S S H N N O O C C C C C O 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 1 1 2 3 3 4 4 5 5 5 5 5 4 5 5 5 3 3 5 3 5 5 3 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 352.3074999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,13,2,1/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.4,20.1,21.1,23.1,24.1/rA:38nS1S1HN4N4O1O1CC3C3C3C3OC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s4;s4;s5;s5;s8;s9;s10;s23;s20;s18;s17;s5;s4;/rC:3.5807,-1.9475,-4.2653;-5.5557,.5726,-1.1234;.0608,.4201,4.4878;.3238,-3.896,-1.0194;-.9141,1.5245,.4291;1.21,.8021,-.9983;-2.1881,-2.9497,-.6942;-.1137,-1.394,.4096;1.8423,.1338,3.1641;1.8459,-.4125,1.8445;.5588,.1115,3.5829;.5616,-.7274,1.5614;-.2413,-.4173,2.6154;-1.4449,-.8124,.0016;-2.4138,-1.7522,-.5144;-1.8217,.4802,.0369;-3.6494,-1.2463,-.8218;-3.0606,.8956,-.311;-4.0408,.0524,-.7367;1.8374,-2.8214,-2.4783;2.5361,-1.7755,-3.0035;1.0132,-2.6951,-1.4164;2.2771,-.5859,-2.4001;.7965,-1.5266,-.7793;1.4133,-.3569,-1.3589;.3783,-4.6315,-1.7298;-.6987,-3.6516,-.8547;.0312,1.3153,-.0191;-1.2235,2.4466,.1034;-.3622,-2.3975,.7689;2.6914,.5,3.72;2.6994,-.5463,1.1983;2.7327,.2328,-2.7901;1.9616,-3.7275,-2.9188;-3.2988,1.8806,-.2481;-4.3372,-1.9119,-1.1582;-.8135,1.5724,1.4505;.7147,-4.2761,-.1479; 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 5450 RIJ-COSX (HFX calculated with COS-X)) on IntName 3k-f-cation_dmso HFTyp RHF Charge 2 Mult 1 NEL 188 Dim 936 ENuc 2464.8334048450 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 40 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 1 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 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 3.875e-08 Time for diagonalization 0.136 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.127 sec Total time needed 0.268 sec 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 5450 RIJ-COSX (HFX calculated with COS-X)) on IntName 3k-f-cation_dmso HFTyp RHF Charge 2 Mult 1 NEL 188 Dim 936 ENuc 2463.8541498530 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 40 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 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 1 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 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 3.888e-08 Time for diagonalization 0.124 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.095 sec Total time needed 0.222 sec PBE0 ma-def2-TZVP AutoAux D4 VeryTightSCF TightOPT %basis PCDTrimAuxJ Coulomb PCDTrimAuxC Coulomb PCDTrimAuxJK Coulomb PCDThresh -1 end 2 1 pal nproc 12 end %maxcore 10000 %scf DirectResetFreq 1 DIISMaxEq 40 cpcm SMD true SMDSolvent "DMSO" geom EnforceStrictConvergence true 352.3074999999999 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AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,13,2,1/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.4,20.1,21.1,23.1,24.1/rA:38nS1S1HN4N4O1O1CC3C3C3C3OC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s4;s4;s5;s5;s8;s9;s10;s23;s20;s18;s17;s5;s4;/rC:3.6155,-1.9479,-4.2482;-5.5706,.5536,-1.078;.0271,.4261,4.4772;.306,-3.8833,-1.044;-.9023,1.529,.386;1.2285,.8088,-.999;-2.1914,-2.9605,-.6515;-.1058,-1.3892,.4048;1.8263,.1261,3.1818;1.8462,-.4209,1.8631;.5352,.1134,3.5788;.5622,-.7216,1.5612;-.2504,-.4084,2.6014;-1.4428,-.814,.0073;-2.4188,-1.7624,-.484;-1.8208,.4795,.0316;-3.6573,-1.2613,-.781;-3.0647,.8867,-.3011;-4.0504,.0385,-.705;1.8434,-2.8143,-2.4835;2.5571,-1.7728,-2.9978;1.0127,-2.6874,-1.4284;2.2985,-.5829,-2.393;.8026,-1.5193,-.7855;1.4298,-.3502,-1.3584;.2969,-4.5861,-1.7902;-.703,-3.6258,-.8253;.049,1.2927,-.0443;-1.198,2.4403,.0153;-.3414,-2.3971,.7606;2.6691,.486,3.7515;2.7107,-.5685,1.2344;2.7636,.2313,-2.7808;1.9645,-3.7203,-2.9265;-3.3039,1.8723,-.2446;-4.3511,-1.9264,-1.1066;-.8107,1.6407,1.403;.727,-4.3229,-.2148; -1853.12628775 2464.83340485 -4317.95969260 -7390.75059227 3072.79089967 -0.36581625 -3700.18605116 1847.05976341 2.00328442 94.000058503788 94.000058503788 188.000117007576 -139.544457346244 -6.604032705564 -146.148490051808 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 1735 GEPOL Volume 2775.6265 GEPOL Surface-area 1333.9628 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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100.9626 101.1975 101.3969 101.7692 102.2925 102.5126 102.6252 102.9780 103.4438 103.6725 103.8700 104.4165 104.8211 104.9783 105.3507 105.8035 106.0444 106.5334 106.8469 107.3748 107.8882 108.1212 108.4108 108.6228 109.3792 109.8154 110.4046 110.6033 111.0409 111.1309 111.9662 112.4780 112.8735 113.1291 113.6194 113.7886 114.0685 114.4989 114.6115 114.9858 115.8741 116.0463 116.5239 117.0383 117.2807 117.3292 117.5405 117.8061 118.0419 118.6583 118.9331 119.1211 119.7967 120.2156 120.5697 121.3068 121.9470 122.2026 122.9616 123.2404 123.5543 123.6796 124.0659 124.1747 124.9644 125.0145 125.7728 126.2075 126.9466 127.2011 127.9448 128.0820 128.7468 129.0588 129.4433 129.5643 130.4350 130.6806 130.8653 131.0172 131.4696 131.6033 132.2486 132.8825 132.9228 133.3722 133.5023 133.8094 133.9492 134.2272 134.5631 135.0995 135.5070 135.6918 135.9878 136.0294 136.2232 136.7109 137.0505 137.1954 137.5464 138.3148 138.6946 138.8830 139.3097 139.4526 139.9522 140.2080 140.3560 140.6995 141.0122 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