Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 Cl S S O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 427.8159999999997 AuxInfo=1/0/N:29,28,26,27,21,22,12,11,24,20,10,23,9,8,18,25,17,19,15,14,16,13,1,4,5,6,7,2,3/E:(3,4)(5,6)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1/rA:48nClSSO1O1O1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s8s9;s8;s9s11;s2s8;s4s9;s13s14;s5s15;s16;s2;s1s17;s17;s18;s18;s19;s20;s3s23s24;s21;s22;s26s27;s3;s8;s9;s10;s10;s11;s11;s12;s12;s20;s21;s22;s23;s24;s26;s27;s28;s29;s29;s29;/rC:.5039,-3.0231,-1.6982;-3.5069,.5437,.3449;4.0218,-1.0545,1.8199;.1019,1.8873,-3.0267;-1.4624,-1.023,-2.2239;4.9119,-2.0297,1.1922;4.5577,.2501,2.2046;-3.2386,2.8916,-.9472;-1.4844,3.5606,-2.3507;-3.0047,3.4151,-2.357;-2.4067,3.867,-.0878;-1.1972,4.2187,-.9745;-2.633,1.5198,-.805;-.8806,2.1866,-2.3634;-1.5152,1.1932,-1.4889;-.9124,-.1779,-1.5566;.359,-.4215,-.8188;-2.3335,-.6023,1.0157;1.0239,-1.6538,-.7944;.8949,.6218,-.0628;-1.4134,-.1499,1.9567;-2.3948,-1.95,.6773;2.1582,-1.8357,-.0171;2.0234,.4622,.7166;2.6326,-.7799,.7403;-.5225,-1.0457,2.527;-1.504,-2.8407,1.2573;-.5634,-2.3882,2.1737;3.279,-1.808,3.2413;-4.2903,2.8783,-.6561;-1.0871,4.1393,-3.1841;-3.3791,2.7483,-3.1355;-3.4832,4.3877,-2.484;-2.1225,3.4361,.8728;-3.0081,4.7524,.1201;-1.1097,5.2967,-1.1053;-.2536,3.8761,-.5472;.3978,1.5825,-.046;-1.3837,.8976,2.2291;-3.1232,-2.2995,-.0426;2.6487,-2.8002,-.0055;2.3955,1.2905,1.3024;.2052,-.6933,3.2463;-1.5403,-3.887,.9855;.1382,-3.0833,2.6165;2.5454,-1.1306,3.674;2.8064,-2.7453,2.954;4.0751,-2.0013,3.9615; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1636 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 232 Dim 1198 ENuc 3486.5922857187 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 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 off 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.790e-06 Time for diagonalization 0.510 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.253 sec Total time needed 0.770 sec 17 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 427.8159999999997 AuxInfo=1/0/N:29,28,26,27,21,22,12,11,24,20,10,23,9,8,18,25,17,19,15,14,16,13,1,4,5,6,7,2,3/E:(3,4)(5,6)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1/rA:48nClSSO1O1O1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s8s9;s8;s9s11;s2s8;s4s9;s13s14;s5s15;s16;s2;s1s17;s17;s18;s18;s19;s20;s3s23s24;s21;s22;s26s27;s3;s8;s9;s10;s10;s11;s11;s12;s12;s20;s21;s22;s23;s24;s26;s27;s28;s29;s29;s29;/rC:.5039,-3.0231,-1.6982;-3.5069,.5437,.3449;4.0218,-1.0545,1.8199;.1019,1.8873,-3.0267;-1.4624,-1.023,-2.2239;4.9119,-2.0297,1.1922;4.5577,.2501,2.2046;-3.2386,2.8916,-.9472;-1.4844,3.5606,-2.3507;-3.0047,3.4151,-2.357;-2.4067,3.867,-.0878;-1.1972,4.2187,-.9745;-2.633,1.5198,-.805;-.8806,2.1866,-2.3634;-1.5152,1.1932,-1.4889;-.9124,-.1779,-1.5566;.359,-.4215,-.8188;-2.3335,-.6023,1.0157;1.0239,-1.6538,-.7944;.8949,.6218,-.0628;-1.4134,-.1499,1.9567;-2.3948,-1.95,.6773;2.1582,-1.8357,-.0171;2.0234,.4622,.7166;2.6326,-.7799,.7403;-.5225,-1.0457,2.527;-1.504,-2.8407,1.2573;-.5634,-2.3882,2.1737;3.279,-1.808,3.2413;-4.2903,2.8783,-.6561;-1.0871,4.1393,-3.1841;-3.3791,2.7483,-3.1355;-3.4832,4.3877,-2.484;-2.1225,3.4361,.8728;-3.0081,4.7524,.1201;-1.1097,5.2967,-1.1053;-.2536,3.8761,-.5472;.3978,1.5825,-.046;-1.3837,.8976,2.2291;-3.1232,-2.2995,-.0426;2.6487,-2.8002,-.0055;2.3955,1.2905,1.3024;.2052,-.6933,3.2463;-1.5403,-3.887,.9855;.1382,-3.0833,2.6165;2.5454,-1.1306,3.674;2.8064,-2.7453,2.954;4.0751,-2.0013,3.9615; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 427.8159999999997 AuxInfo=1/0/N:29,28,26,27,21,22,12,11,24,20,10,23,9,8,18,25,17,19,15,14,16,13,1,4,5,6,7,2,3/E:(3,4)(5,6)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1/rA:48nClSSO1O1O1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s8s9;s8;s9s11;s2s8;s4s9;s13s14;s5s15;s16;s2;s1s17;s17;s18;s18;s19;s20;s3s23s24;s21;s22;s26s27;s3;s8;s9;s10;s10;s11;s11;s12;s12;s20;s21;s22;s23;s24;s26;s27;s28;s29;s29;s29;/rC:.5039,-3.0231,-1.6982;-3.5069,.5437,.3449;4.0218,-1.0545,1.8199;.1019,1.8873,-3.0267;-1.4624,-1.023,-2.2239;4.9119,-2.0297,1.1922;4.5577,.2501,2.2046;-3.2386,2.8916,-.9472;-1.4844,3.5606,-2.3507;-3.0047,3.4151,-2.357;-2.4067,3.867,-.0878;-1.1972,4.2187,-.9745;-2.633,1.5198,-.805;-.8806,2.1866,-2.3634;-1.5152,1.1932,-1.4889;-.9124,-.1779,-1.5566;.359,-.4215,-.8188;-2.3335,-.6023,1.0157;1.0239,-1.6538,-.7944;.8949,.6218,-.0628;-1.4134,-.1499,1.9567;-2.3948,-1.95,.6773;2.1582,-1.8357,-.0171;2.0234,.4622,.7166;2.6326,-.7799,.7403;-.5225,-1.0457,2.527;-1.504,-2.8407,1.2573;-.5634,-2.3882,2.1737;3.279,-1.808,3.2413;-4.2903,2.8783,-.6561;-1.0871,4.1393,-3.1841;-3.3791,2.7483,-3.1355;-3.4832,4.3877,-2.484;-2.1225,3.4361,.8728;-3.0081,4.7524,.1201;-1.1097,5.2967,-1.1053;-.2536,3.8761,-.5472;.3978,1.5825,-.046;-1.3837,.8976,2.2291;-3.1232,-2.2995,-.0426;2.6487,-2.8002,-.0055;2.3955,1.2905,1.3024;.2052,-.6933,3.2463;-1.5403,-3.887,.9855;.1382,-3.0833,2.6165;2.5454,-1.1306,3.674;2.8064,-2.7453,2.954;4.0751,-2.0013,3.9615; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O C H 2.3800 2.4900 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2626 GEPOL Volume 2932.6199 GEPOL Surface-area 1439.3204 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.7s -2407.38857109 3486.59228572 -5893.98085681 -10240.61630787 4346.63545105 -0.06489198 -4807.66572412 2400.27715303 2.00296275 115.999869168492 115.999869168492 231.999738336985 -170.396009043472 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 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966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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22.3668 22.4520 22.5592 22.7563 22.9150 23.0216 23.0993 23.2953 23.3378 23.4212 23.5869 23.6901 23.7990 23.8377 23.9691 24.1365 24.1969 24.5873 24.7227 24.8164 24.8719 24.8952 25.1539 25.1985 25.2892 25.3853 25.5968 25.7182 25.8068 26.0059 26.1242 26.2542 26.3085 26.5585 26.7304 26.8300 26.9763 27.1231 27.2005 27.2968 27.5200 27.6173 27.7832 27.8972 28.0019 28.0830 28.2795 28.5290 28.6373 28.7422 28.8639 28.9399 29.0723 29.1597 29.4256 29.4851 29.5135 29.6390 29.7434 29.9623 30.0153 30.1541 30.2476 30.4204 30.7147 30.7449 30.8629 31.0975 31.1375 31.3793 31.4865 31.6178 31.7655 31.9458 32.0282 32.1222 32.2422 32.4341 32.5385 32.6701 32.7515 32.9927 33.0899 33.1671 33.3543 33.4534 33.4842 33.6765 33.8843 33.9679 34.1531 34.2756 34.3530 34.4451 34.6597 34.8668 34.9765 35.1703 35.2842 35.3241 35.4545 35.6667 35.7734 36.0124 36.1434 36.1868 36.2278 36.5494 36.6123 36.7333 36.8532 36.9646 37.0337 37.3113 37.4196 37.5049 37.6645 37.7924 37.8705 38.0051 38.1719 38.4169 38.5031 38.6760 38.7913 38.8679 38.9149 39.1712 39.2136 39.2993 39.5084 39.6208 39.7077 39.8934 39.9766 40.0985 40.1737 40.4108 40.4699 40.5071 40.6152 40.8406 41.0681 41.1342 41.2803 41.4914 41.5367 41.7563 41.8032 41.9171 42.0234 42.2697 42.2889 42.3707 42.4966 42.5784 42.7772 42.8594 43.0740 43.2454 43.3928 43.5493 43.6174 43.7197 43.8017 43.9288 44.0189 44.3120 44.5042 44.6993 44.8745 45.0906 45.2064 45.2875 45.3677 45.5672 45.8028 45.8978 45.9720 46.0627 46.2501 46.3895 46.4607 46.6143 46.7050 46.8385 46.9783 47.1093 47.2435 47.3336 47.5390 47.6437 47.7973 47.9091 48.0490 48.2807 48.3494 48.7318 48.8265 49.0395 49.1952 49.2436 49.4457 49.5881 49.9190 50.0568 50.2029 50.2350 50.3894 50.6706 50.7572 50.9367 51.0386 51.1993 51.4343 51.5119 51.8657 51.9447 51.9792 52.0912 52.1205 52.3143 52.5068 52.5880 53.0483 53.2481 53.2774 53.4105 53.6275 53.7641 53.9627 54.1700 54.2572 54.5750 54.6457 54.7498 55.0870 55.1517 55.2279 55.4292 55.6303 55.8953 56.1634 56.2475 56.4438 56.5336 56.8661 56.9294 57.1962 57.3084 57.7011 57.8107 57.8639 58.1663 58.3911 58.5286 58.5694 58.9872 59.0977 59.1220 59.2491 59.6408 59.7000 59.8448 59.9203 60.0038 60.2725 60.4986 60.6104 60.8557 60.9389 61.1088 61.2440 61.2658 61.8277 61.9483 62.0738 62.1629 62.3800 62.7636 62.9557 63.0338 63.1669 63.5597 63.7854 63.8489 63.9806 64.0743 64.2935 64.4222 64.6293 64.7319 64.8378 64.9753 65.0638 65.1791 65.4397 65.7148 65.7971 65.9848 66.1658 66.3869 66.5934 66.6428 66.8111 67.0356 67.2663 67.5206 67.5514 67.7364 67.9240 68.0455 68.1262 68.3800 68.7225 68.9049 69.1211 69.2727 69.4348 69.5295 69.7346 70.2741 70.6492 71.0168 71.1259 71.2162 71.4726 71.7107 71.8035 71.9381 72.1137 72.5125 72.8156 72.9937 73.3216 73.4013 73.6176 73.6721 74.0203 74.2652 74.4715 74.7863 75.0475 75.5039 75.6015 75.7153 75.9379 76.0434 76.2221 76.5187 76.5904 76.8826 77.1024 77.1650 77.3641 77.5577 77.6700 77.8019 78.0028 78.0660 78.3952 78.4611 78.5721 78.6307 78.9086 79.1844 79.2010 79.4170 79.5025 79.6049 79.8119 79.8483 80.0163 80.2301 80.3687 80.5250 80.6205 80.7389 80.7672 80.8508 80.9379 81.2015 81.4484 81.5817 81.8000 81.8978 82.1675 82.1831 82.2960 82.5459 82.7036 82.8069 82.9054 83.0051 83.2156 83.2961 83.5664 83.6569 83.7843 83.8894 84.0158 84.2807 84.3620 84.5460 84.5666 84.7116 84.9364 85.1589 85.2266 85.4426 85.6152 85.7988 86.0298 86.1479 86.2480 86.3513 86.3786 86.5040 86.6547 86.7909 86.8595 87.0173 87.1424 87.3340 87.4531 87.4704 87.5953 87.6570 87.8922 88.0145 88.1280 88.3029 88.3610 88.6077 88.7452 89.0041 89.0446 89.2476 89.2879 89.5026 89.6215 89.7457 89.8197 89.8711 89.9744 90.0531 90.1994 90.3156 90.4308 90.5357 90.7045 90.7470 90.8760 91.0276 91.1961 91.2591 91.3643 91.4557 91.5384 91.6700 91.9077 92.1703 92.2849 92.4341 92.5091 92.6918 92.7237 92.8483 93.0204 93.1068 93.2461 93.2950 93.3721 93.5357 93.6556 93.8702 93.9851 94.1039 94.2073 94.3043 94.4440 94.4872 94.6538 94.8216 94.8808 95.0865 95.1756 95.2484 95.4410 95.5569 95.7735 95.8702 95.9996 96.3225 96.3964 96.4835 96.5157 96.7669 96.9345 97.0887 97.2747 97.4590 97.5240 97.7318 97.7822 97.9530 98.0599 98.2812 98.4352 98.6545 98.7638 98.8343 98.8620 99.0901 99.3596 99.5550 99.6259 99.7409 99.9124 99.9424 100.1699 100.1777 100.3984 100.5228 100.6610 100.8837 101.0257 101.2016 101.2544 101.4022 101.4754 101.8332 101.8455 102.1237 102.3711 102.4554 102.7310 102.8379 103.1005 103.1992 103.4356 103.4579 103.5096 103.7052 103.8161 103.9577 104.1352 104.4277 104.5565 104.7082 104.8285 105.0504 105.4115 105.5196 105.6686 105.8484 105.8744 105.9722 106.1352 106.2671 106.3555 106.4692 106.6730 107.0146 107.0700 107.2395 107.4174 107.5994 107.7386 107.7952 107.9409 108.1224 108.3872 108.5066 108.5852 108.7624 109.0061 109.2894 109.4284 109.5704 109.7333 109.8085 109.8667 110.1226 110.2471 110.3697 110.5792 110.6061 110.9166 110.9493 111.2109 111.3463 111.5723 111.8072 111.9545 112.3252 112.4810 112.6073 112.7105 112.9288 113.2508 113.5198 113.7061 113.9032 114.0248 114.2616 114.3096 114.4478 114.7765 114.9007 115.2417 115.3616 115.5037 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