Orca 4.2.1 RELEASE 1 2 3 4 5 6 7 17s13p8d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s5p3d1f 5s3p2d1f 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 Br S S F O O O O N N N N N 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 1 2 2 3 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 453.2026031999999 AuxInfo=1/0/N:20,25,26,23,21,19,24,15,22,16,14,17,18,1,4,13,11,12,10,9,5,6,7,8,2,3/E:(2,3)(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,21.1,22.1,23.1,24.1/rA:39nBrSSFO1O1O1O1NNN2NN2C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;s2;s3;s10;s3;;s9;s9;s14;s1s15s16;s2s11s13;s14;s15;s16;s4s19;s21s22;s10s13;s12;s12;s19;s20;s20;s20;s21;s23;s24;s25;s25;s25;s26;s26;s26;/rC:2.3079,-1.5581,3.1263;1.4557,-.4046,-2.2;-3.7612,.0779,-1.352;-.1077,4.2185,.2606;2.1805,-1.547,-2.6903;1.4636,.8449,-2.9181;-4.1385,.6191,-2.6275;-4.5185,-.9615,-.7072;1.9743,-.0805,-.6267;-2.2178,-.7148,-1.6026;-1.1796,-.0016,-2.0273;-3.414,1.2668,-.3214;-.5463,-2.0837,-1.4432;1.3852,.978,.0915;2.3311,-1.1065,.288;1.3968,.6282,1.4455;1.9975,-.6701,1.5238;-.2189,-.8715,-1.9093;.8815,2.1974,-.3425;3.0288,-2.357,-.0962;.8947,1.5034,2.4025;.3893,3.0316,.6395;.3791,2.7172,1.9923;-1.8303,-1.9546,-1.2466;-2.7897,.869,.9411;-2.9702,2.5567,-.8582;.878,2.5162,-1.3729;3.8746,-2.1616,-.7521;3.4139,-2.8404,.7984;2.371,-3.071,-.5899;.9028,1.2464,3.4531;-.0228,3.4203,2.7088;-2.4983,-2.7114,-.8701;-2.9399,1.6745,1.6547;-1.7159,.6982,.8308;-3.2558,-.0222,1.3512;-3.0612,3.2798,-.0522;-3.6158,2.8822,-1.6669;-1.9383,2.5316,-1.2041; 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 Number of auxiliary basis functions 1430 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 234 Dim 1027 ENuc 3575.0864975989 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 6.408e-06 Time for diagonalization 0.337 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.249 sec Total time needed 0.589 sec 35 16 16 9 8 8 8 8 7 7 7 7 7 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 1 453.2026031999999 AuxInfo=1/0/N:20,25,26,23,21,19,24,15,22,16,14,17,18,1,4,13,11,12,10,9,5,6,7,8,2,3/E:(2,3)(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,21.1,22.1,23.1,24.1/rA:39nBrSSFO1O1O1O1NNN2NN2C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;s2;s3;s10;s3;;s9;s9;s14;s1s15s16;s2s11s13;s14;s15;s16;s4s19;s21s22;s10s13;s12;s12;s19;s20;s20;s20;s21;s23;s24;s25;s25;s25;s26;s26;s26;/rC:2.3079,-1.5581,3.1263;1.4557,-.4046,-2.2;-3.7612,.0779,-1.352;-.1077,4.2185,.2606;2.1805,-1.547,-2.6903;1.4636,.8449,-2.9181;-4.1385,.6191,-2.6275;-4.5185,-.9615,-.7072;1.9743,-.0805,-.6267;-2.2178,-.7148,-1.6026;-1.1796,-.0016,-2.0273;-3.414,1.2668,-.3214;-.5463,-2.0837,-1.4432;1.3852,.978,.0915;2.3311,-1.1065,.288;1.3968,.6282,1.4455;1.9975,-.6701,1.5238;-.2189,-.8715,-1.9093;.8815,2.1974,-.3425;3.0288,-2.357,-.0962;.8947,1.5034,2.4025;.3893,3.0316,.6395;.3791,2.7172,1.9923;-1.8303,-1.9546,-1.2466;-2.7897,.869,.9411;-2.9702,2.5567,-.8582;.878,2.5162,-1.3729;3.8746,-2.1616,-.7521;3.4139,-2.8404,.7984;2.371,-3.071,-.5899;.9028,1.2464,3.4531;-.0228,3.4203,2.7088;-2.4983,-2.7114,-.8701;-2.9399,1.6745,1.6547;-1.7159,.6982,.8308;-3.2558,-.0222,1.3512;-3.0612,3.2798,-.0522;-3.6158,2.8822,-1.6669;-1.9383,2.5316,-1.2041; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 453.2026031999999 AuxInfo=1/0/N:20,25,26,23,21,19,24,15,22,16,14,17,18,1,4,13,11,12,10,9,5,6,7,8,2,3/E:(2,3)(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,21.1,22.1,23.1,24.1/rA:39nBrSSFO1O1O1O1NNN2NN2C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;s2;s3;s10;s3;;s9;s9;s14;s1s15s16;s2s11s13;s14;s15;s16;s4s19;s21s22;s10s13;s12;s12;s19;s20;s20;s20;s21;s23;s24;s25;s25;s25;s26;s26;s26;/rC:2.3079,-1.5581,3.1263;1.4557,-.4046,-2.2;-3.7612,.0779,-1.352;-.1077,4.2185,.2606;2.1805,-1.547,-2.6903;1.4636,.8449,-2.9181;-4.1385,.6191,-2.6275;-4.5185,-.9615,-.7072;1.9743,-.0805,-.6267;-2.2178,-.7148,-1.6026;-1.1796,-.0016,-2.0273;-3.414,1.2668,-.3214;-.5463,-2.0837,-1.4432;1.3852,.978,.0915;2.3311,-1.1065,.288;1.3968,.6282,1.4455;1.9975,-.6701,1.5238;-.2189,-.8715,-1.9093;.8815,2.1974,-.3425;3.0288,-2.357,-.0962;.8947,1.5034,2.4025;.3893,3.0316,.6395;.3791,2.7172,1.9923;-1.8303,-1.9546,-1.2466;-2.7897,.869,.9411;-2.9702,2.5567,-.8582;.878,2.5162,-1.3729;3.8746,-2.1616,-.7521;3.4139,-2.8404,.7984;2.371,-3.071,-.5899;.9028,1.2464,3.4531;-.0228,3.4203,2.7088;-2.4983,-2.7114,-.8701;-2.9399,1.6745,1.6547;-1.7159,.6982,.8308;-3.2558,-.0222,1.3512;-3.0612,3.2798,-.0522;-3.6158,2.8822,-1.6669;-1.9383,2.5316,-1.2041; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Br S F O N C H 3.0600 2.4900 1.7300 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! ( 0.4s) GEPOL surface points 1226 GEPOL Volume 3057.7992 GEPOL Surface-area 1271.4787 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -4548.39979415 3575.08649760 -8123.48629175 -13407.62837783 5284.14208609 -0.03273561 -9086.77541686 4538.37562271 2.00220876 117.000145097532 117.000145097532 234.000290195064 -216.151087059672 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 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 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97.7536 97.9695 98.2571 98.3161 98.5917 98.7975 98.8529 99.3687 99.4274 99.6201 100.1730 100.2182 100.3747 100.4725 100.5488 100.7052 100.7304 101.0403 101.2054 101.3873 101.5958 101.6681 101.8095 102.2527 102.5124 102.7051 102.7473 102.9945 103.7740 103.8444 103.8861 104.2612 104.5131 104.7843 105.0376 105.3275 105.5302 105.8591 105.9455 106.5335 106.5634 106.8659 107.1001 107.1803 107.4318 107.7028 107.9044 108.1935 108.5403 108.8564 109.0383 109.4429 109.5138 109.7417 109.8208 110.0115 110.1056 110.1707 110.4068 110.5205 110.9196 111.3215 111.3967 111.8189 111.9829 112.1915 112.2753 112.6372 112.7659 112.9267 113.0976 113.1498 113.3132 113.6334 113.7738 114.0000 114.3875 114.6544 114.7105 114.9656 115.1165 115.3745 115.6918 115.8533 115.9008 116.1354 116.4430 116.6763 116.7516 117.1815 117.3562 117.6460 117.8621 117.9792 118.1574 118.4408 118.6826 118.7294 119.0599 119.1437 119.2952 119.5066 119.7761 119.9749 120.1306 120.1838 120.5437 120.8219 121.2969 121.6507 121.7094 121.7797 122.4786 122.6899 123.0978 123.2646 123.4184 123.7019 123.9993 124.5442 125.4661 125.8473 126.0720 126.9224 127.2840 127.3623 127.5383 127.6272 128.4833 128.8295 129.1979 129.5661 130.1373 130.2108 130.8684 131.2336 131.2642 131.3613 131.5260 131.8608 132.2627 132.3759 132.5919 132.7741 132.9304 133.1097 133.1972 133.6078 134.4805 134.7863 135.1743 135.3776 135.4444 135.7787 136.4166 136.6819 136.9179 137.0409 137.4096 138.0137 138.1971 138.3511 138.6308 138.9269 139.3653 139.9363 140.0915 140.1950 140.5094 140.5635 140.7518 140.9543 141.1199 141.2707 141.3285 141.4177 141.5145 141.6598 141.6920 141.8658 141.9850 142.0358 142.0951 142.1415 142.3311 142.4331 142.6671 142.8240 143.1544 143.5644 143.6430 143.8849 143.9220 144.0420 144.1286 144.2720 144.4753 144.6391 144.9560 145.1649 145.2489 145.3536 145.6811 145.7747 145.8998 146.1248 146.3385 146.5485 146.7164 146.9422 147.1527 147.3217 147.3907 147.9304 148.2458 148.5862 148.9665 149.3133 149.5012 149.8407 149.9241 150.1767 150.3038 150.6005 150.7161 150.8480 151.0781 151.3952 151.6754 152.2522 152.4058 152.5411 152.6589 153.1470 153.4619 153.6427 153.7940 154.0344 154.2552 154.2807 154.5108 155.1351 155.3324 155.5133 155.8771 156.4017 156.4977 156.6826 156.9602 157.2983 157.5654 157.6979 158.0791 158.4478 158.8078 159.3129 160.3107 160.3346 161.2705 161.3606 162.4838 162.6104 163.2475 163.5523 163.9934 165.5419 165.7782 166.4661 170.2999 171.2181 173.5128 174.1991 174.8410 175.4445 175.7955 176.6148 177.6605 178.1715 178.4707 179.2732 183.8515 184.4027 184.8622 185.8357 185.9063 186.6237 186.8054 186.9210 189.1827 189.3790 189.6118 189.9297 190.8309 191.0211 191.2464 191.4506 192.6342 193.7829 195.9371 196.5905 197.1073 199.8555 205.3469 205.8887 207.8201 211.6927 212.5651 213.7989 214.9247 216.1512 216.5403 229.7927 235.6939 241.1889 248.0125 248.2678 257.0049 258.5013 263.3764 263.9566 275.9638 276.4965 616.3133 617.6217 625.6247 625.8366 630.6000 633.8494 635.4719 636.1508 637.3657 642.0610 645.2847 646.0123 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6.2370 6.2104 6.1041 5.7064 6.1956 5.8604 6.1794 6.1822 0.8340 0.8857 0.9013 0.8896 0.8547 0.8442 0.8122 0.8609 0.9405 0.8446 0.8757 0.8620 0.8808 35.0000 16.0000 16.0000 9.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 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 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 0.0064 0.8836 0.8773 -0.2189 -0.4714 -0.4825 -0.4592 -0.4683 -0.0526 0.0581 -0.2779 -0.1495 -0.3370 0.0220 0.0245 0.0145 -0.1183 0.1108 -0.2370 -0.2104 -0.1041 0.2936 -0.1956 0.1396 -0.1794 -0.1822 0.1660 0.1143 0.0987 0.1104 0.1453 0.1558 0.1878 0.1391 0.0595 0.1554 0.1243 0.1380 0.1192 1.2797 5.7625 5.9851 1.0578 2.0317 2.0157 2.0438 2.0369 3.2135 3.3499 2.9428 3.0572 3.0536 3.8364 3.7088 3.6350 4.0030 4.1309 3.8716 3.9195 3.8930 3.8749 3.9323 4.0136 3.9094 3.8807 1.0190 1.0015 1.0106 1.0069 1.0066 0.9984 0.9903 0.9909 0.9918 1.0052 0.9906 1.0096 0.9928 1.2797 5.7625 5.9851 1.0578 2.0317 2.0157 2.0438 2.0369 3.2135 3.3499 2.9428 3.0572 3.0536 3.8364 3.7088 3.6350 4.0030 4.1309 3.8716 3.9195 3.8930 3.8749 3.9323 4.0136 3.9094 3.8807 1.0190 1.0015 1.0106 1.0069 1.0066 0.9984 0.9903 0.9909 0.9918 1.0052 0.9906 1.0096 0.9928 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 1.2695 1.8713 1.8494 0.9608 0.8885 1.9030 1.8886 0.8180 1.2045 0.9776 1.0594 1.0551 1.0627 1.2870 1.6311 0.8821 0.8910 1.3552 1.5800 1.3008 1.2826 1.5886 0.9659 1.0868 1.2908 1.4685 0.9522 0.9796 0.9944 0.9654 1.4699 0.9622 1.3629 0.9949 0.9469 0.9740 0.9768 0.9852 0.9709 0.9773 0.9773 0 16 1 4 1 5 1 8 1 17 2 6 2 7 2 9 2 11 3 21 8 13 8 14 9 10 9 23 10 17 11 24 11 25 12 17 12 23 13 15 13 18 14 16 14 19 15 16 15 20 18 21 18 26 19 27 19 28 19 29 20 22 20 30 21 22 22 31 23 32 24 33 24 34 24 35 25 36 25 37 25 38 -0.028739785 -4548.428533932914 -28.51999 27.75602 -0.76397 17.51049 -17.02713 0.48336 -25.20544 28.22834 3.02290 3.15519 8.01986