Orca 5.0.4 RELEASE 1 2 3 4 5 6 21s14p4d2f1g 21s14p4d2f1g 15s10p4d2f1g 15s10p4d2f1g 15s10p4d2f1g 9s5p2d1f 6s9p4d2f1g 6s9p4d2f1g 5s8p4d2f1g 5s8p4d2f1g 5s8p4d2f1g 4s4p2d1f 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 Cl 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 6 395.7824999999999 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:41nS1S1ClN4N4O1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHH/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:3.6836,-1.783,-4.1619;-5.6346,.5152,-1.4077;1.9396,.7613,5.6313;.348,-3.9226,-1.0592;-1.0693,1.493,.4641;1.1356,.8225,-.848;-2.2125,-2.9933,-.8551;-.227,-1.4326,.4124;2.208,-.1203,3.0716;1.7122,-.6046,1.8647;1.3233,.1367,4.1097;.3472,-.8238,1.69;-.0397,-.0987,3.9741;-.5173,-.5877,2.7638;-1.5482,-.8521,-.0598;-2.4725,-1.7993,-.6594;-1.9499,.442,-.0106;-3.7074,-1.3024,-1.03;-3.1815,.8501,-.4189;-4.1275,-.0036,-.9343;1.886,-2.7536,-2.4498;2.5813,-1.6653,-2.9249;1.0147,-2.6782,-1.4111;2.2671,-.4924,-2.2938;.7384,-1.5251,-.7499;1.3598,-.3212,-1.265;.4009,-4.6294,-1.7998;-.6791,-3.711,-.8969;-.0908,1.2819,.0861;-1.3368,2.4201,.1178;-.4899,-2.4532,.7141;3.2717,.0527,3.1955;2.4189,-.8152,1.0681;-.7201,.0871,4.7983;-1.5817,-.7932,2.6681;2.7302,.3452,-2.6349;2.0844,-3.6389,-2.9083;-3.4606,1.823,-.3352;-4.3629,-1.9643,-1.4355;-1.0369,1.5352,1.4914;.7469,-4.3402,-.209; Method DFT(GTOs) Exchange TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off Density functional embedding theory OFF NL short-range parameter 5.000000 RI-approximation to the Coulomb term is turned on functions 1445 IntName 3a_III_cation-2_NMR HFTyp RHF Charge 2 Mult 1 NEL 210 Dim 2379 ENuc 2832.1704025311 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 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 1.728e-06 Time for diagonalization 0.638 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.503 sec Total time needed 1.157 sec TPSS pcSseg-3 cc-pwCVQZ/C Defgrid3 D4 VeryTightSCF NMR NoFrozenCore CPCM(DMSO) pal nproc 22 end %maxcore 10000 395.7824999999999 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:41nS1S1ClN4N4O1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHH/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:3.6836,-1.783,-4.1619;-5.6346,.5152,-1.4077;1.9396,.7613,5.6313;.348,-3.9226,-1.0592;-1.0693,1.493,.4641;1.1356,.8225,-.848;-2.2125,-2.9933,-.8551;-.227,-1.4326,.4124;2.208,-.1203,3.0716;1.7122,-.6046,1.8647;1.3233,.1367,4.1097;.3472,-.8238,1.69;-.0397,-.0987,3.9741;-.5173,-.5877,2.7638;-1.5482,-.8521,-.0598;-2.4725,-1.7993,-.6594;-1.9499,.442,-.0106;-3.7074,-1.3024,-1.03;-3.1815,.8501,-.4189;-4.1275,-.0036,-.9343;1.886,-2.7536,-2.4498;2.5813,-1.6653,-2.9249;1.0147,-2.6782,-1.4111;2.2671,-.4924,-2.2938;.7384,-1.5251,-.7499;1.3598,-.3212,-1.265;.4009,-4.6294,-1.7998;-.6791,-3.711,-.8969;-.0908,1.2819,.0861;-1.3368,2.4201,.1178;-.4899,-2.4532,.7141;3.2717,.0527,3.1955;2.4189,-.8152,1.0681;-.7201,.0871,4.7983;-1.5817,-.7932,2.6681;2.7302,.3452,-2.6349;2.0844,-3.6389,-2.9083;-3.4606,1.823,-.3352;-4.3629,-1.9643,-1.4355;-1.0369,1.5352,1.4914;.7469,-4.3402,-.209; Epsilon 47.2000 Refrac 1.4790 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S Cl N O C H 2.1600 2.1000 1.8600 1.8240 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 2063 GEPOL Volume 2801.2774 GEPOL Surface-area 1374.5639 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -2316.72617271 2832.17040253 -5148.89657525 -8756.64527340 3607.74869815 -0.35837535 -4627.03671931 2310.31054659 2.00277695 105.000012055817 105.000012055817 210.000024111633 -217.887904879273 -7.432299653855 -225.320204533128 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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