Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 48 49 50 51 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 C H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.6531,-2.7634,-.0304;-.1326,-1.2696,1.4407;3.019,2.189,.0873;-2.9247,-2.2692,.438;-2.5614,-1.0079,-.2807;-1.573,-2.1662,-.2454;-3.902,-3.232,-.193;-3.0327,-2.2326,1.9427;-3.1423,-.6135,-1.5782;-.3093,-2.0011,.4922;-3.525,.6176,-1.9328;-4.0589,.8899,-3.3069;-3.451,1.8236,-1.0454;2.0019,-2.6025,.447;2.6456,-1.445,-.2599;2.6051,-.1756,.303;3.2124,-1.6216,-1.5191;3.0706,.9153,-.4179;3.7218,-.5313,-2.2085;3.6378,.7457,-1.6723;1.94,2.5586,.8557;.6384,2.2035,.5184;2.1945,3.3452,1.9695;-.4076,2.6299,1.3228;1.1351,3.7788,2.7554;-.1671,3.4164,2.4421;-2.2915,-.1903,.3797;-1.483,-2.7391,-1.1614;-4.9273,-2.9017,-.0173;-3.7945,-4.2245,.2479;-3.7648,-3.3355,-1.2683;-2.443,-1.4416,2.3975;-2.7238,-3.1829,2.3819;-4.073,-2.0656,2.2266;-3.2415,-1.4034,-2.3171;-5.0852,1.2632,-3.2614;-4.0489,.0022,-3.9388;-3.472,1.6658,-3.8055;-4.3713,2.4061,-1.1172;-2.6417,2.4876,-1.3591;-3.2974,1.5853,.0044;2.498,-3.5385,.1976;2.0213,-2.4839,1.5302;2.1939,-.0398,1.2944;3.2555,-2.6105,-1.9585;4.171,-.6695,-3.1832;4.0086,1.6022,-2.2208;.4347,1.5989,-.3567;3.213,3.6155,2.2181;-1.4198,2.3475,1.065;1.3353,4.3937,3.623;-.9898,3.7458,3.0624; 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 1560 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 1170 ENuc 2312.8202632159 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 7.056e-06 Time for diagonalization 0.264 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.229 sec Total time needed 0.498 sec 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.6531,-2.7634,-.0304;-.1326,-1.2696,1.4407;3.019,2.189,.0873;-2.9247,-2.2692,.438;-2.5614,-1.0079,-.2807;-1.573,-2.1662,-.2454;-3.902,-3.232,-.193;-3.0327,-2.2326,1.9427;-3.1423,-.6135,-1.5782;-.3093,-2.0011,.4922;-3.525,.6176,-1.9328;-4.0589,.8899,-3.3069;-3.451,1.8236,-1.0454;2.0019,-2.6025,.447;2.6456,-1.445,-.2599;2.6051,-.1756,.303;3.2124,-1.6216,-1.5191;3.0706,.9153,-.4179;3.7218,-.5313,-2.2085;3.6378,.7457,-1.6723;1.94,2.5586,.8557;.6384,2.2035,.5184;2.1945,3.3452,1.9695;-.4076,2.6299,1.3228;1.1351,3.7788,2.7554;-.1671,3.4164,2.4421;-2.2915,-.1903,.3797;-1.483,-2.7391,-1.1614;-4.9273,-2.9017,-.0173;-3.7945,-4.2245,.2479;-3.7648,-3.3355,-1.2683;-2.443,-1.4416,2.3975;-2.7238,-3.1829,2.3819;-4.073,-2.0656,2.2266;-3.2415,-1.4034,-2.3171;-5.0852,1.2632,-3.2614;-4.0489,.0022,-3.9388;-3.472,1.6658,-3.8055;-4.3713,2.4061,-1.1172;-2.6417,2.4876,-1.3591;-3.2974,1.5853,.0044;2.498,-3.5385,.1976;2.0213,-2.4839,1.5302;2.1939,-.0398,1.2944;3.2555,-2.6105,-1.9585;4.171,-.6695,-3.1832;4.0086,1.6022,-2.2208;.4347,1.5989,-.3567;3.213,3.6155,2.2181;-1.4198,2.3475,1.065;1.3353,4.3937,3.623;-.9898,3.7458,3.0624; 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" 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.6531,-2.7634,-.0304;-.1326,-1.2696,1.4407;3.019,2.189,.0873;-2.9247,-2.2692,.438;-2.5614,-1.0079,-.2807;-1.573,-2.1662,-.2454;-3.902,-3.232,-.193;-3.0327,-2.2326,1.9427;-3.1423,-.6135,-1.5782;-.3093,-2.0011,.4922;-3.525,.6176,-1.9328;-4.0589,.8899,-3.3069;-3.451,1.8236,-1.0454;2.0019,-2.6025,.447;2.6456,-1.445,-.2599;2.6051,-.1756,.303;3.2124,-1.6216,-1.5191;3.0706,.9153,-.4179;3.7218,-.5313,-2.2085;3.6378,.7457,-1.6723;1.94,2.5586,.8557;.6384,2.2035,.5184;2.1945,3.3452,1.9695;-.4076,2.6299,1.3228;1.1351,3.7788,2.7554;-.1671,3.4164,2.4421;-2.2915,-.1903,.3797;-1.483,-2.7391,-1.1614;-4.9273,-2.9017,-.0173;-3.7945,-4.2245,.2479;-3.7648,-3.3355,-1.2683;-2.443,-1.4416,2.3975;-2.7238,-3.1829,2.3819;-4.073,-2.0656,2.2266;-3.2415,-1.4034,-2.3171;-5.0852,1.2632,-3.2614;-4.0489,.0022,-3.9388;-3.472,1.6658,-3.8055;-4.3713,2.4061,-1.1172;-2.6417,2.4876,-1.3591;-3.2974,1.5853,.0044;2.498,-3.5385,.1976;2.0213,-2.4839,1.5302;2.1939,-.0398,1.2944;3.2555,-2.6105,-1.9585;4.171,-.6695,-3.1832;4.0086,1.6022,-2.2208;.4347,1.5989,-.3567;3.213,3.6155,2.2181;-1.4198,2.3475,1.065;1.3353,4.3937,3.623;-.9898,3.7458,3.0624; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 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 3095 GEPOL Volume 2496.9920 GEPOL Surface-area 1459.3711 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1117.85518598 2312.82026322 -3430.67544919 -6115.76229538 2685.08684618 -0.02997975 -2230.66629996 1112.81111398 2.00453273 93.999687919590 93.999687919590 187.999375839179 -110.229606683222 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 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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 2.0000 2.0000 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31.7532 31.9112 32.0005 32.0320 32.2590 32.5127 32.5647 32.6833 32.7799 32.9289 32.9730 33.1226 33.1951 33.4413 33.4716 33.6936 33.7270 33.9660 34.1245 34.2767 34.3800 34.4343 34.5939 34.7869 35.0041 35.2198 35.3049 35.3399 35.6319 35.7441 35.9116 36.0180 36.0796 36.2391 36.3992 36.4620 36.5202 36.7126 36.8575 36.8810 37.0837 37.1383 37.3096 37.4679 37.5974 37.6254 37.8208 37.8367 38.0900 38.2044 38.3887 38.5401 38.6677 38.7826 38.8294 38.8890 39.1161 39.2151 39.3441 39.3716 39.4474 39.5139 39.6280 39.8470 39.9747 40.2616 40.3913 40.5290 40.7112 40.8607 40.9781 41.0725 41.1929 41.2886 41.5133 41.6408 41.7948 42.1027 42.1740 42.3684 42.4226 42.5365 42.6750 42.8120 42.8569 43.0392 43.1077 43.1829 43.3470 43.5166 43.5895 43.7001 43.8067 43.8954 43.9845 44.0351 44.2771 44.3746 44.4690 44.6113 44.6479 44.7827 44.8467 45.0134 45.1528 45.2325 45.4055 45.5430 45.6524 45.8216 46.0182 46.1804 46.2354 46.4635 46.6645 46.7353 46.8653 46.9612 47.0165 47.0692 47.2156 47.4056 47.4768 47.7700 47.9582 48.0139 48.1351 48.2447 48.2920 48.6706 48.8014 48.8740 49.0303 49.0630 49.1813 49.3498 49.7009 49.9706 49.9829 50.2018 50.4036 50.5760 50.6946 51.0632 51.2641 51.4693 51.6974 51.8386 51.9898 52.2071 52.7416 52.8876 53.0558 53.2049 53.3423 53.6264 53.8532 54.0193 54.4163 54.8179 54.9455 55.4597 55.6027 55.6320 55.7765 56.3433 56.4821 56.7896 56.9216 57.1035 57.1737 57.4532 57.6834 57.8069 57.8583 58.0298 58.2776 58.6041 58.9779 59.1012 59.4075 59.5824 59.8266 59.9290 60.2936 60.4871 60.8483 61.0683 61.2025 61.4475 61.5754 61.9996 62.5209 62.6090 62.8854 63.0060 63.1053 63.6703 63.7782 63.8349 64.1994 64.4162 64.7693 64.9448 65.0667 65.2546 65.7777 65.8871 66.0080 66.1431 66.3773 66.7219 66.9148 67.4053 67.4156 67.5606 67.7964 68.0196 68.2030 68.3693 68.7386 69.1745 69.4421 69.6989 69.7932 69.9322 70.2324 70.4639 70.4971 70.7440 71.2825 71.7162 71.9484 72.1836 72.2840 72.3699 72.9641 73.1079 73.2534 73.5449 73.6644 74.0950 74.1853 74.3102 74.3476 74.5718 74.6901 74.8787 75.3424 75.4045 75.6163 75.8544 75.8659 76.0931 76.2010 76.4105 76.6572 76.8149 76.9380 77.0016 77.1575 77.3903 77.5301 77.8228 77.8388 78.1046 78.1440 78.2920 78.4700 78.7036 78.7825 78.9654 79.0096 79.0277 79.1669 79.2574 79.2747 79.5006 79.5263 79.5723 79.7027 79.9166 80.0650 80.2446 80.3394 80.5549 80.6241 80.9267 81.0823 81.1417 81.3336 81.4238 81.5391 81.6721 81.8114 81.9843 82.1012 82.2623 82.3463 82.4229 82.6027 82.6810 82.7221 82.9446 83.0980 83.2936 83.3107 83.4502 83.6008 83.6972 83.7231 83.8469 84.0610 84.2247 84.3744 84.6257 84.6851 84.8669 84.9618 85.0213 85.2648 85.3447 85.4152 85.4598 85.6633 85.7098 85.7979 85.9525 86.0266 86.1447 86.2495 86.3704 86.4553 86.5114 86.6210 86.6450 86.8901 86.9184 87.0061 87.1319 87.3579 87.4313 87.5005 87.7329 87.9135 87.9312 88.0647 88.2965 88.4211 88.6347 88.6694 88.8062 89.0175 89.0709 89.1845 89.3713 89.4190 89.4577 89.5716 89.7151 89.8609 90.1866 90.2110 90.3263 90.4798 90.5742 90.7062 90.7788 91.0704 91.0962 91.4008 91.6688 91.7346 91.9351 91.9997 92.2141 92.3166 92.5649 92.6125 92.7006 92.7490 92.8386 92.9055 93.1198 93.1807 93.2358 93.3792 93.4332 93.4464 93.6976 93.8274 93.8945 93.9974 94.0777 94.2390 94.2814 94.4492 94.5887 94.6414 94.8011 95.1050 95.1919 95.3137 95.3661 95.4235 95.6109 95.7296 95.8445 95.9967 96.1330 96.4362 96.6178 96.7638 96.8420 96.9656 97.0571 97.2050 97.3721 97.4992 97.5147 97.6169 97.7993 97.8568 97.9866 98.0337 98.2110 98.4113 98.6175 98.7161 98.8997 98.9441 98.9770 99.1334 99.2281 99.2872 99.4413 99.6104 99.6840 99.7477 99.9962 100.1120 100.3720 100.5048 100.6770 100.9393 101.0005 101.2141 101.3946 101.6014 101.8231 101.8883 102.0692 102.2602 102.3931 102.4801 102.4930 102.7628 102.8429 103.1491 103.2214 103.3890 103.5401 103.6889 103.8548 104.2654 104.3924 104.5724 104.6996 104.9877 105.0538 105.1538 105.3551 105.5309 105.5885 105.6811 105.7981 105.9196 105.9718 106.0382 106.2685 106.3525 106.5413 106.6734 106.8499 106.9412 107.0333 107.1667 107.3106 107.4108 107.5495 107.6897 107.8630 108.0240 108.2011 108.4020 108.4666 108.6129 108.6913 108.9218 108.9727 109.3182 109.3822 109.5254 109.6850 109.7734 109.9091 109.9477 110.2626 110.4270 110.5412 110.6513 110.8947 111.0708 111.1242 111.3896 111.4311 111.5530 111.7969 111.8504 112.0661 112.1244 112.3796 112.4899 112.8099 113.0200 113.0514 113.2192 113.4181 113.5215 113.6528 113.8080 114.1016 114.1926 114.3741 114.7106 114.7490 114.8797 114.9906 115.0662 115.1943 115.2399 115.3914 115.5120 115.7068 115.7842 115.9465 116.1785 116.2598 116.3209 116.5889 116.6080 116.7787 116.8378 117.0391 117.1232 117.1658 117.3362 117.5248 117.6377 117.7519 117.8445 117.9146 118.0214 118.2277 118.2741 118.3968 118.5154 118.6302 118.7732 118.9307 119.0173 119.1884 119.4414 119.5141 119.6510 119.8609 119.9245 120.1719 120.2384 120.4410 120.5117 120.6321 120.7326 120.8280 120.9328 121.0752 121.4261 121.5427 121.8646 121.8977 122.1477 122.4418 122.6224 122.8961 122.9989 123.1079 123.2500 123.4268 123.8399 124.1383 124.1772 124.8736 125.0283 125.4365 125.5690 125.6205 125.9532 126.2013 126.3762 126.4863 126.7060 126.9307 127.3726 127.8489 127.9397 128.2587 128.4321 128.7808 129.0417 129.1802 129.4211 129.4720 129.5589 129.7423 129.7988 129.8845 130.0919 130.3096 130.4229 130.5847 130.7588 130.8733 131.1753 131.3422 131.4377 131.5623 131.6319 131.8629 132.0136 132.3040 132.5051 132.8588 132.8928 133.0853 133.1655 133.3488 133.4461 133.8793 134.0422 134.1318 134.8228 134.9209 135.0257 135.1258 135.3449 135.3798 135.5798 135.8389 135.9681 136.4209 136.9394 137.1387 137.7046 137.8969 138.1165 138.3178 138.6636 138.9378 139.1451 139.3233 139.5755 139.6182 140.2240 140.3999 140.5987 141.1118 141.1902 141.4737 141.7662 141.8327 142.0921 142.2237 143.0987 143.3646 143.8500 144.0344 144.1863 144.4999 144.6153 144.7586 145.1068 145.2360 145.3364 145.5004 145.6405 145.6640 145.7840 146.1743 146.3849 146.5254 146.5959 146.7894 146.8316 147.2816 147.4495 147.9339 148.0321 148.1688 148.3404 148.6283 148.7010 148.7475 149.0947 149.4666 149.6397 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