Orca 5.0.2 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s3p2d1f 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 Br Br Br Br O O O N 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 1 1 1 2 2 2 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 5 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.4702,-1.7824,-1.4376;3.2185,.9368,.6838;1.4522,-.7844,2.6217;4.337,-1.7397,1.8936;-2.5323,-1.0847,.8725;-1.4689,.6072,-.1303;-5.6088,2.8134,-2.2696;-5.2457,-1.5023,2.7126;-.0189,-1.923,-1.4329;.8895,-1.1182,-.556;-.4471,-1.5576,-.0201;2.1578,-1.6763,.0187;.2257,-3.3933,-1.6714;-.6354,-1.2294,-2.6222;-1.4913,-.5463,.217;2.7572,-.8704,1.1846;-3.6695,-.2465,1.0493;-4.3932,.0081,-.2521;-4.538,-.9665,1.9813;-4.6622,1.3145,-.6285;-4.7611,-1.0585,-1.064;-5.2903,1.5542,-1.8439;-5.4022,-.8027,-2.2656;-5.6619,.4998,-2.6656;-4.7845,3.8758,-1.986;-3.3995,3.7817,-2.0538;-5.4009,5.0821,-1.6871;-2.6343,4.9127,-1.807;-4.6222,6.2071,-1.4553;-3.2376,6.1273,-1.508;.9469,-.0706,-.8342;-.4667,-2.3981,.6646;2.013,-2.7009,.3718;.6128,-3.9145,-.796;-.7122,-3.8794,-1.9444;.9245,-3.5416,-2.4952;-1.6277,-1.6333,-2.8311;-.7268,-.1529,-2.4942;-.0163,-1.4003,-3.504;-3.3918,.7003,1.5243;-4.3742,2.1315,.0214;-4.5545,-2.0788,-.7659;-5.6951,-1.6237,-2.9058;-6.1519,.6982,-3.6102;-2.9137,2.8439,-2.2933;-6.4809,5.1401,-1.6415;-1.5558,4.8403,-1.8565;-5.1049,7.1477,-1.2248;-2.633,7.0043,-1.3199; 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 1715 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 322 Dim 1264 ENuc 5551.9993169326 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 6.788e-06 Time for diagonalization 0.494 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.330 sec Total time needed 0.839 sec 35 35 35 35 8 8 8 7 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 1 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.4702,-1.7824,-1.4376;3.2185,.9368,.6838;1.4522,-.7844,2.6217;4.337,-1.7397,1.8936;-2.5323,-1.0847,.8725;-1.4689,.6072,-.1303;-5.6088,2.8134,-2.2696;-5.2457,-1.5023,2.7126;-.0189,-1.923,-1.4329;.8895,-1.1182,-.556;-.4471,-1.5576,-.0201;2.1578,-1.6763,.0187;.2257,-3.3932,-1.6714;-.6354,-1.2294,-2.6222;-1.4913,-.5463,.217;2.7572,-.8704,1.1846;-3.6695,-.2465,1.0493;-4.3932,.0081,-.2521;-4.538,-.9665,1.9813;-4.6622,1.3145,-.6285;-4.7611,-1.0585,-1.064;-5.2903,1.5542,-1.8439;-5.4022,-.8027,-2.2656;-5.6619,.4998,-2.6656;-4.7845,3.8758,-1.986;-3.3995,3.7817,-2.0538;-5.4009,5.0821,-1.6871;-2.6343,4.9127,-1.807;-4.6222,6.2071,-1.4553;-3.2376,6.1273,-1.508;.9469,-.0706,-.8342;-.4667,-2.3981,.6646;2.013,-2.7009,.3718;.6128,-3.9145,-.796;-.7122,-3.8794,-1.9444;.9245,-3.5416,-2.4952;-1.6277,-1.6333,-2.8311;-.7268,-.1529,-2.4942;-.0163,-1.4003,-3.504;-3.3918,.7003,1.5243;-4.3742,2.1315,.0214;-4.5545,-2.0788,-.7659;-5.6951,-1.6237,-2.9058;-6.1519,.6982,-3.6102;-2.9137,2.8439,-2.2933;-6.4809,5.1401,-1.6415;-1.5558,4.8403,-1.8565;-5.1049,7.1477,-1.2248;-2.633,7.0043,-1.32; 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" 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.4702,-1.7824,-1.4376;3.2185,.9368,.6838;1.4522,-.7844,2.6217;4.337,-1.7397,1.8936;-2.5323,-1.0847,.8725;-1.4689,.6072,-.1303;-5.6088,2.8134,-2.2696;-5.2457,-1.5023,2.7126;-.0189,-1.923,-1.4329;.8895,-1.1182,-.556;-.4471,-1.5576,-.0201;2.1578,-1.6763,.0187;.2257,-3.3933,-1.6714;-.6354,-1.2294,-2.6222;-1.4913,-.5463,.217;2.7572,-.8704,1.1846;-3.6695,-.2465,1.0493;-4.3932,.0081,-.2521;-4.538,-.9665,1.9813;-4.6622,1.3145,-.6285;-4.7611,-1.0585,-1.064;-5.2903,1.5542,-1.8439;-5.4022,-.8027,-2.2656;-5.6619,.4998,-2.6656;-4.7845,3.8758,-1.986;-3.3995,3.7817,-2.0538;-5.4009,5.0821,-1.6871;-2.6343,4.9127,-1.807;-4.6222,6.2071,-1.4553;-3.2376,6.1273,-1.508;.9469,-.0706,-.8342;-.4667,-2.3981,.6646;2.013,-2.7009,.3718;.6128,-3.9145,-.796;-.7122,-3.8794,-1.9444;.9245,-3.5416,-2.4952;-1.6277,-1.6333,-2.8311;-.7268,-.1529,-2.4942;-.0163,-1.4003,-3.504;-3.3918,.7003,1.5243;-4.3742,2.1315,.0214;-4.5545,-2.0788,-.7659;-5.6951,-1.6237,-2.9058;-6.1519,.6982,-3.6102;-2.9137,2.8439,-2.2933;-6.4809,5.1401,-1.6415;-1.5558,4.8403,-1.8565;-5.1049,7.1477,-1.2248;-2.633,7.0043,-1.3199; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 1.5200 1.8900 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 2629 GEPOL Volume 4334.8740 GEPOL Surface-area 1990.1651 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.12937320 5551.99931693 -16979.12869013 -26934.43777596 9955.30908583 -0.03616675 -22834.78101766 11407.65164446 2.00170743 160.999929430098 160.999929430098 321.999858860196 -389.798626066486 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 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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 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 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 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149.1187 149.5023 149.8622 150.0972 150.1329 150.4264 150.7866 150.9833 151.2611 151.7791 152.2473 152.4183 152.5487 152.8567 153.4025 154.0375 154.5222 154.7135 154.9139 155.7957 155.8798 155.9759 156.2098 156.5852 156.9515 157.1681 157.3306 157.8255 158.0867 158.9312 159.1558 159.7213 159.8407 160.2210 160.3601 160.6459 160.8803 161.9174 162.3401 162.5191 162.6033 163.3435 164.3284 165.3504 166.9274 167.8946 169.2870 170.2810 171.4420 172.1998 172.6914 172.8581 174.4497 175.3674 177.6311 177.9513 178.8307 180.5766 182.5293 185.3433 186.4240 186.8993 187.4086 189.1117 189.4682 192.0759 192.2871 193.2798 195.0451 196.6449 199.0892 202.1234 204.9368 206.4142 207.0045 209.7922 211.3260 211.7708 212.8788 605.0802 618.0260 621.0764 625.7425 627.3591 630.5203 631.4563 631.8851 632.4909 634.0269 634.2284 635.1395 636.7003 636.7657 637.7187 639.8840 642.6603 643.4510 648.3159 651.0216 657.2832 658.0137 876.1797 1200.6758 1212.9174 1214.7284 -0.0000000 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 Br Br Br Br O O O N 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 -0.084576 -0.012582 -0.012905 -0.001783 -0.271311 -0.451250 -0.337035 -0.099878 0.100916 -0.088077 -0.147845 -0.154957 -0.266444 -0.260139 0.394415 0.034051 0.419395 0.029086 -0.219221 -0.205684 -0.254473 0.293747 -0.117432 -0.230745 0.296220 -0.197238 -0.257047 -0.147534 -0.121923 -0.189418 0.117491 0.122978 0.170990 0.095279 0.109353 0.098590 0.102910 0.093021 0.102338 0.142765 0.149440 0.148693 0.162944 0.151402 0.160808 0.148344 0.161679 0.161483 0.161158 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 Br Br Br Br O O O N 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 35.0846 35.0126 35.0129 35.0018 8.2713 8.4512 8.3370 7.0999 5.8991 6.0881 6.1478 6.1550 6.2664 6.2601 5.6056 5.9659 5.5806 5.9709 6.2192 6.2057 6.2545 5.7063 6.1174 6.2307 5.7038 6.1972 6.2570 6.1475 6.1219 6.1894 0.8825 0.8770 0.8290 0.9047 0.8906 0.9014 0.8971 0.9070 0.8977 0.8572 0.8506 0.8513 0.8371 0.8486 0.8392 0.8517 0.8383 0.8385 0.8388 35.0000 35.0000 35.0000 35.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0846 -0.0126 -0.0129 -0.0018 -0.2713 -0.4512 -0.3370 -0.0999 0.1009 -0.0881 -0.1478 -0.1550 -0.2664 -0.2601 0.3944 0.0341 0.4194 0.0291 -0.2192 -0.2057 -0.2545 0.2937 -0.1174 -0.2307 0.2962 -0.1972 -0.2570 -0.1475 -0.1219 -0.1894 0.1175 0.1230 0.1710 0.0953 0.1094 0.0986 0.1029 0.0930 0.1023 0.1428 0.1494 0.1487 0.1629 0.1514 0.1608 0.1483 0.1617 0.1615 0.1612 1.1807 1.2216 1.2248 1.2295 2.1348 2.0563 2.0739 3.1102 3.8691 3.7445 3.8642 4.0535 3.8969 3.9020 4.1677 4.3526 3.7124 3.5657 4.0807 3.9434 3.9643 3.7100 3.8938 4.0112 3.6737 3.9039 4.0096 3.8894 3.8754 3.9035 1.0433 1.0221 0.9925 1.0038 1.0023 1.0056 1.0007 1.0141 1.0038 1.0171 1.0050 1.0113 0.9877 1.0041 0.9958 1.0075 0.9897 0.9878 0.9893 1.1807 1.2216 1.2248 1.2295 2.1348 2.0563 2.0739 3.1102 3.8691 3.7445 3.8642 4.0535 3.8969 3.9020 4.1677 4.3526 3.7124 3.5657 4.0807 3.9434 3.9643 3.7100 3.8938 4.0112 3.6737 3.9039 4.0096 3.8894 3.8754 3.9035 1.0433 1.0221 0.9925 1.0038 1.0023 1.0056 1.0007 1.0141 1.0038 1.0171 1.0050 1.0113 0.9877 1.0041 0.9958 1.0075 0.9897 0.9878 0.9893 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 1.0470 1.0951 1.0890 1.1222 1.1625 0.8601 1.9063 0.9580 0.9231 3.0554 0.9590 0.8563 0.9460 0.9434 0.9431 0.8911 0.9634 1.0019 1.0178 0.9771 0.9953 0.9873 0.9861 0.9937 0.9941 0.9859 0.9874 0.8787 0.9359 0.9837 1.3580 1.3301 1.3663 0.9658 1.4366 0.9964 1.3861 1.4246 0.9826 0.9825 1.3497 1.3811 1.4182 0.9648 1.4302 0.9863 1.4125 0.9778 1.4033 0.9782 0.9832 0 11 1 15 2 15 3 15 4 14 4 16 5 14 6 21 6 24 7 18 8 9 8 10 8 12 8 13 9 10 9 11 9 30 10 14 10 31 11 15 11 32 12 33 12 34 12 35 13 36 13 37 13 38 16 17 16 18 16 39 17 19 17 20 19 21 19 40 20 22 20 41 21 23 22 23 22 42 23 43 24 25 24 26 25 27 25 44 26 28 26 45 27 29 27 46 28 29 28 47 29 48 -0.030193377 -11427.159566577420 -154.80608 155.23837 0.43229 37.12231 -37.57301 -0.45070 -60.18918 58.82626 -1.36291 1.49918 3.81062