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 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 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 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 3 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.0221,-1.0294,.1919;3.1114,-1.8131,.1019;-2.9854,-2.0412,1.5867;3.4236,.7261,-1.7819;4.0781,.9608,-.4541;2.6478,.4611,-.5025;2.9506,1.9016,-2.6026;3.9167,-.4223,-2.6264;4.343,2.3099,.0838;2.3247,-.9033,-.0474;5.48,2.7308,.6475;5.5975,4.1262,1.1837;6.7108,1.893,.8189;.5461,-2.3001,.6719;-.9306,-2.2065,.7629;-1.8667,-2.1703,-.3213;-1.6704,-2.1228,1.8916;-3.0968,-2.0715,.2323;-4.4594,-1.9568,-.3453;-5.0604,-.5908,-.1147;-6.1043,-.4099,.7854;-4.5586,.5169,-.7948;-6.6438,.8533,.9991;-5.0945,1.7783,-.5841;-6.1405,1.9504,.3153;4.7996,.1975,-.1832;1.8782,1.1944,-.2876;2.5248,2.6994,-1.9958;2.1845,1.5847,-3.3126;3.7779,2.3237,-3.1767;3.1093,-.8387,-3.232;4.3509,-1.2293,-2.0404;4.6889,-.0663,-3.311;3.5203,3.0167,.024;6.3925,4.6767,.6741;4.6717,4.6903,1.0728;5.8618,4.1165,2.2444;6.8788,1.6652,1.8752;6.6808,.9495,.277;7.5935,2.4399,.4791;.9836,-2.5156,1.6486;.8445,-3.0904,-.0191;-1.6446,-2.2152,-1.3761;-1.4094,-2.1185,2.9385;-5.1137,-2.7256,.0736;-4.3818,-2.1565,-1.4154;-6.5032,-1.2633,1.3206;-3.7424,.3891,-1.4966;-7.4582,.978,1.7011;-4.6978,2.6287,-1.1237;-6.5603,2.9343,.4792; 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 1511 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 1139 ENuc 2014.5663234301 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 8.108e-06 Time for diagonalization 0.301 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.254 sec Total time needed 0.561 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 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 1 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.0221,-1.0294,.1919;3.1114,-1.8131,.1019;-2.9854,-2.0412,1.5867;3.4236,.7261,-1.7819;4.0781,.9608,-.4541;2.6478,.4611,-.5025;2.9506,1.9016,-2.6026;3.9167,-.4223,-2.6264;4.343,2.3099,.0838;2.3247,-.9033,-.0474;5.48,2.7308,.6475;5.5975,4.1262,1.1837;6.7108,1.893,.8189;.5461,-2.3001,.6719;-.9306,-2.2065,.7629;-1.8667,-2.1703,-.3213;-1.6704,-2.1228,1.8916;-3.0968,-2.0715,.2323;-4.4594,-1.9568,-.3453;-5.0604,-.5908,-.1146;-6.1043,-.4099,.7854;-4.5586,.5169,-.7948;-6.6438,.8533,.9991;-5.0945,1.7783,-.5841;-6.1405,1.9504,.3153;4.7996,.1975,-.1832;1.8782,1.1944,-.2876;2.5248,2.6994,-1.9958;2.1845,1.5847,-3.3126;3.7779,2.3237,-3.1767;3.1093,-.8387,-3.232;4.3509,-1.2293,-2.0404;4.6889,-.0663,-3.311;3.5203,3.0167,.024;6.3925,4.6767,.6741;4.6717,4.6903,1.0728;5.8618,4.1165,2.2444;6.8788,1.6652,1.8752;6.6808,.9495,.277;7.5935,2.4399,.4791;.9836,-2.5156,1.6486;.8445,-3.0904,-.0191;-1.6446,-2.2152,-1.3761;-1.4094,-2.1185,2.9385;-5.1137,-2.7256,.0736;-4.3818,-2.1565,-1.4154;-6.5032,-1.2633,1.3206;-3.7424,.3891,-1.4966;-7.4582,.978,1.7011;-4.6978,2.6287,-1.1237;-6.5603,2.9343,.4792; 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" 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.0221,-1.0294,.1919;3.1114,-1.8131,.1019;-2.9854,-2.0412,1.5867;3.4236,.7261,-1.7819;4.0781,.9608,-.4541;2.6478,.4611,-.5025;2.9506,1.9016,-2.6026;3.9167,-.4223,-2.6264;4.343,2.3099,.0838;2.3247,-.9033,-.0474;5.48,2.7308,.6475;5.5975,4.1262,1.1837;6.7108,1.893,.8189;.5461,-2.3001,.6719;-.9306,-2.2065,.7629;-1.8667,-2.1703,-.3213;-1.6704,-2.1228,1.8916;-3.0968,-2.0715,.2323;-4.4594,-1.9568,-.3453;-5.0604,-.5908,-.1147;-6.1043,-.4099,.7854;-4.5586,.5169,-.7948;-6.6438,.8533,.9991;-5.0945,1.7783,-.5841;-6.1405,1.9504,.3153;4.7996,.1975,-.1832;1.8782,1.1944,-.2876;2.5248,2.6994,-1.9958;2.1845,1.5847,-3.3126;3.7779,2.3237,-3.1767;3.1093,-.8387,-3.232;4.3509,-1.2293,-2.0404;4.6889,-.0663,-3.311;3.5203,3.0167,.024;6.3925,4.6767,.6741;4.6717,4.6903,1.0728;5.8618,4.1165,2.2444;6.8788,1.6652,1.8752;6.6808,.9495,.277;7.5935,2.4399,.4791;.9836,-2.5156,1.6486;.8445,-3.0904,-.0191;-1.6446,-2.2152,-1.3761;-1.4094,-2.1185,2.9385;-5.1137,-2.7256,.0736;-4.3818,-2.1565,-1.4154;-6.5032,-1.2633,1.3206;-3.7424,.3891,-1.4966;-7.4582,.978,1.7011;-4.6978,2.6287,-1.1237;-6.5603,2.9343,.4792; 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 3085 GEPOL Volume 2435.5292 GEPOL Surface-area 1457.5215 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1079.74255347 2014.56632343 -3094.30887690 -5468.21977615 2373.91089925 -0.03209480 -2154.59346124 1074.85090777 2.00455100 91.000297171341 91.000297171341 182.000594342682 -106.458925986260 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 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 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39.1892 39.3230 39.4454 39.5564 39.8336 39.8766 40.1862 40.2348 40.2841 40.4140 40.5844 40.8132 40.9353 41.0094 41.0846 41.1362 41.3600 41.4658 41.5934 41.7640 41.8986 42.0781 42.2346 42.3194 42.3979 42.4748 42.6242 42.8547 42.9227 42.9902 43.0759 43.2407 43.3122 43.3807 43.5100 43.7140 43.7839 43.9346 44.1281 44.2438 44.2679 44.3579 44.4279 44.5391 44.8688 45.0388 45.1019 45.1756 45.3410 45.4697 45.5719 45.6045 45.8198 46.0395 46.1017 46.2218 46.4582 46.5666 46.7076 46.7890 46.9492 47.0944 47.4080 47.4574 47.5695 47.6938 47.8656 48.0313 48.1930 48.2688 48.5772 48.7038 48.8109 49.0576 49.1499 49.2507 49.3601 49.8699 50.0542 50.1041 50.3893 50.4691 50.6977 51.0293 51.5343 51.7411 51.8507 52.0511 52.3192 52.5732 52.7800 53.0211 53.1638 53.4015 53.4270 53.9571 54.1219 54.6138 54.9253 55.2443 55.2816 55.5901 56.2089 56.5049 56.5923 56.6408 56.8685 56.9978 57.2372 57.5372 57.6232 57.8359 57.9379 58.2421 58.4764 58.6219 58.7473 59.0861 59.3804 59.4903 59.8045 59.9446 60.0193 60.4534 60.5475 60.7175 61.2601 61.5070 61.7023 61.9368 62.0248 62.3208 62.6177 62.9185 63.1413 63.4873 63.5439 64.3132 64.4738 64.8051 64.8576 65.0432 65.2791 65.4407 65.9391 66.1891 66.4549 66.7241 66.9026 67.3006 67.4250 67.6227 67.8443 68.0601 68.7361 68.9407 69.1969 69.4831 69.7113 69.8772 70.0794 70.1669 70.4261 70.6402 70.8815 70.9710 71.1382 71.3381 71.7811 72.2317 72.3954 72.4975 72.5946 72.7808 72.9820 73.0928 73.3810 73.6082 74.0361 74.2635 74.3864 74.5307 74.6191 74.7212 74.9651 75.1401 75.3427 75.6177 75.8383 76.0641 76.2011 76.3852 76.5951 76.7798 77.0288 77.2600 77.2660 77.3614 77.5422 77.7148 77.8800 78.0395 78.0782 78.3318 78.4485 78.5473 78.7268 78.8234 78.9154 78.9615 79.1177 79.2006 79.2355 79.4799 79.5355 79.6898 79.7480 79.9213 80.0680 80.3144 80.4124 80.5567 80.7213 80.8141 80.8442 80.9822 81.2267 81.3135 81.7825 81.8337 81.9429 82.1095 82.1680 82.2975 82.3981 82.4492 82.4989 82.7791 82.9637 83.1373 83.1781 83.3236 83.3475 83.4438 83.6171 83.8977 83.9946 84.0772 84.1692 84.2899 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1.0004 1.0101 0.9964 1.0088 0.9952 0.9954 1.0076 0.9979 0.9993 0.9948 1.0064 0.9936 1.0080 1.0063 1.0034 1.0025 0.9901 0.9902 0.9892 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1981 0.8547 1.8321 1.1309 1.0544 0.8799 0.8733 0.9511 0.9475 0.9202 0.9934 1.0061 1.0308 1.0244 0.9887 0.9900 0.9945 0.9945 0.9851 0.9892 1.8517 0.9758 0.9623 0.9635 0.9838 1.0003 0.9782 0.9811 1.0044 0.9850 0.9581 0.9773 0.9801 1.1830 1.6677 1.6559 0.9685 0.9680 0.9221 0.8770 1.0040 1.0134 1.3660 1.3503 1.4271 0.9879 1.4549 0.9820 1.4146 0.9831 1.3956 0.9807 0.9794 0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50 -0.020942968 -1079.763496436910 27.11472 -27.62334 -0.50861 16.99305 -16.33478 0.65827 -7.66155 7.16800 -0.49354 0.96726 2.45857