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:3.5565,.742,.9589;2.5534,-2.4277,1.9255;1.158,-2.7976,-.8587;4.2122,-2.1503,-.7421;-2.5026,-.503,-.9243;-1.929,-.7907,1.2174;-4.9328,3.7249,.4979;-4.7718,-1.7707,-2.9392;.1915,1.4159,.2799;.8344,.0952,.5663;-.3636,.1449,-.3432;2.176,-.2851,.0136;.8064,2.3922,-.6932;-.5313,2.093,1.4167;-1.6409,-.4357,.106;2.5087,-1.7833,.1054;-3.8103,-.9623,-.6473;-4.7152,.1078,-.066;-4.3351,-1.412,-1.9395;-4.3434,1.4454,-.0857;-5.9387,-.2845,.4582;-5.2173,2.3968,.4289;-6.8028,.6785,.9575;-6.4515,2.017,.9442;-3.8617,4.2674,-.1652;-3.7482,4.1902,-1.5473;-2.9278,4.9624,.588;-2.6749,4.8085,-2.1722;-1.8668,5.5896,-.0511;-1.7328,5.5094,-1.4299;.6349,-.2786,1.5656;-.1849,.0658,-1.4098;2.2617,.0011,-1.038;1.5155,3.0495,-.1888;1.3236,1.9105,-1.523;.0254,3.0214,-1.1243;.1616,2.7472,1.9491;-1.3462,2.7141,1.0417;-.943,1.3962,2.1439;-3.7928,-1.8328,.018;-3.3892,1.7465,-.4963;-6.2186,-1.3307,.4748;-7.7609,.3835,1.3645;-7.1239,2.7684,1.3385;-4.4874,3.657,-2.1325;-3.0342,5.0159,1.6643;-2.5807,4.7461,-3.2486;-1.1393,6.1353,.5359;-.9009,5.9927,-1.9252; 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 5642.0275545305 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 6.096e-06 Time for diagonalization 0.374 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.323 sec Total time needed 0.704 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:3.5565,.742,.9589;2.5534,-2.4277,1.9255;1.158,-2.7976,-.8587;4.2122,-2.1503,-.7421;-2.5026,-.503,-.9243;-1.929,-.7907,1.2174;-4.9328,3.7249,.4979;-4.7718,-1.7707,-2.9392;.1915,1.4159,.2799;.8343,.0952,.5663;-.3636,.1449,-.3432;2.176,-.2851,.0136;.8064,2.3922,-.6932;-.5313,2.093,1.4167;-1.6409,-.4357,.106;2.5087,-1.7833,.1054;-3.8103,-.9623,-.6473;-4.7152,.1078,-.066;-4.3351,-1.412,-1.9395;-4.3434,1.4454,-.0857;-5.9387,-.2845,.4582;-5.2173,2.3968,.4289;-6.8028,.6785,.9575;-6.4515,2.017,.9442;-3.8617,4.2674,-.1652;-3.7482,4.1902,-1.5473;-2.9278,4.9624,.588;-2.6749,4.8085,-2.1722;-1.8668,5.5896,-.0511;-1.7328,5.5094,-1.4299;.6349,-.2786,1.5656;-.1849,.0658,-1.4098;2.2617,.0011,-1.038;1.5155,3.0495,-.1888;1.3236,1.9105,-1.523;.0254,3.0214,-1.1243;.1616,2.7472,1.9491;-1.3462,2.7141,1.0417;-.943,1.3962,2.1439;-3.7928,-1.8328,.018;-3.3892,1.7465,-.4963;-6.2186,-1.3307,.4748;-7.7609,.3835,1.3645;-7.1239,2.7684,1.3385;-4.4874,3.657,-2.1325;-3.0342,5.0159,1.6643;-2.5807,4.7461,-3.2486;-1.1393,6.1353,.5359;-.9009,5.9927,-1.9252; 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 "1-OCTANOL" 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:3.5565,.742,.9589;2.5534,-2.4277,1.9255;1.158,-2.7976,-.8587;4.2122,-2.1503,-.7421;-2.5026,-.503,-.9243;-1.929,-.7907,1.2174;-4.9328,3.7249,.4979;-4.7718,-1.7707,-2.9392;.1915,1.4159,.2799;.8344,.0952,.5663;-.3636,.1449,-.3432;2.176,-.2851,.0136;.8064,2.3922,-.6932;-.5313,2.093,1.4167;-1.6409,-.4357,.106;2.5087,-1.7833,.1054;-3.8103,-.9623,-.6473;-4.7152,.1078,-.066;-4.3351,-1.412,-1.9395;-4.3434,1.4454,-.0857;-5.9387,-.2845,.4582;-5.2173,2.3968,.4289;-6.8028,.6785,.9575;-6.4515,2.017,.9442;-3.8617,4.2674,-.1652;-3.7482,4.1902,-1.5473;-2.9278,4.9624,.588;-2.6749,4.8085,-2.1722;-1.8668,5.5896,-.0511;-1.7328,5.5094,-1.4299;.6349,-.2786,1.5656;-.1849,.0658,-1.4098;2.2617,.0011,-1.038;1.5155,3.0495,-.1888;1.3236,1.9105,-1.523;.0254,3.0214,-1.1243;.1616,2.7472,1.9491;-1.3462,2.7141,1.0417;-.943,1.3962,2.1439;-3.7928,-1.8328,.018;-3.3892,1.7465,-.4963;-6.2186,-1.3307,.4748;-7.7609,.3835,1.3645;-7.1239,2.7684,1.3385;-4.4874,3.657,-2.1325;-3.0342,5.0159,1.6643;-2.5807,4.7461,-3.2486;-1.1393,6.1353,.5359;-.9009,5.9927,-1.9252; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2619 GEPOL Volume 4388.0839 GEPOL Surface-area 1982.1772 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -11427.14437439 5642.02755453 -17069.17192892 -27114.14877597 10044.97684705 -0.03055929 -22834.81437190 11407.66999751 2.00170713 161.000002929228 161.000002929228 322.000005858456 -389.805090678892 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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715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 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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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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 -0.080646 -0.009750 -0.012340 -0.002093 -0.280406 -0.418942 -0.320170 -0.084116 0.133741 -0.085742 -0.157534 -0.170323 -0.279343 -0.246532 0.371893 0.039494 0.391727 0.036300 -0.233850 -0.234706 -0.254520 0.346497 -0.089988 -0.261088 0.295614 -0.219599 -0.232002 -0.110473 -0.126629 -0.195642 0.117970 0.119058 0.167681 0.103848 0.096737 0.100316 0.106741 0.062650 0.103158 0.147720 0.133887 0.145677 0.158171 0.146043 0.157124 0.148632 0.160249 0.157459 0.158047 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 35.0806 35.0098 35.0123 35.0021 8.2804 8.4189 8.3202 7.0841 5.8663 6.0857 6.1575 6.1703 6.2793 6.2465 5.6281 5.9605 5.6083 5.9637 6.2338 6.2347 6.2545 5.6535 6.0900 6.2611 5.7044 6.2196 6.2320 6.1105 6.1266 6.1956 0.8820 0.8809 0.8323 0.8962 0.9033 0.8997 0.8933 0.9373 0.8968 0.8523 0.8661 0.8543 0.8418 0.8540 0.8429 0.8514 0.8398 0.8425 0.8420 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 -0.0806 -0.0098 -0.0123 -0.0021 -0.2804 -0.4189 -0.3202 -0.0841 0.1337 -0.0857 -0.1575 -0.1703 -0.2793 -0.2465 0.3719 0.0395 0.3917 0.0363 -0.2338 -0.2347 -0.2545 0.3465 -0.0900 -0.2611 0.2956 -0.2196 -0.2320 -0.1105 -0.1266 -0.1956 0.1180 0.1191 0.1677 0.1038 0.0967 0.1003 0.1067 0.0627 0.1032 0.1477 0.1339 0.1457 0.1582 0.1460 0.1571 0.1486 0.1602 0.1575 0.1580 1.1835 1.2254 1.2261 1.2303 2.1060 2.0915 2.1012 3.1173 3.8068 3.7501 3.8704 4.0808 3.9033 3.8760 4.1786 4.3487 3.7141 3.6920 4.0640 3.9551 4.0167 3.6834 3.8835 4.0050 3.6313 3.9375 3.9574 3.8337 3.8239 3.8692 1.0454 1.0255 0.9942 1.0044 1.0075 1.0084 1.0052 1.0229 1.0220 1.0179 1.0158 1.0024 0.9886 1.0081 0.9970 1.0069 0.9885 0.9897 0.9915 1.1835 1.2254 1.2261 1.2303 2.1060 2.0915 2.1012 3.1173 3.8068 3.7501 3.8704 4.0808 3.9033 3.8760 4.1786 4.3487 3.7141 3.6920 4.0640 3.9551 4.0167 3.6834 3.8835 4.0050 3.6313 3.9375 3.9574 3.8337 3.8239 3.8692 1.0454 1.0255 0.9942 1.0044 1.0075 1.0084 1.0052 1.0229 1.0220 1.0179 1.0158 1.0024 0.9886 1.0081 0.9970 1.0069 0.9885 0.9897 0.9915 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 1.0560 1.0961 1.0853 1.1180 1.1123 0.8620 1.9569 1.0204 0.9045 3.0609 0.9632 0.8344 0.9422 0.9231 0.9582 0.8894 0.9633 1.0064 1.0159 0.9806 0.9971 0.9921 0.9924 0.9875 0.9900 0.9906 0.9982 0.8931 0.9225 0.9899 1.3619 1.3997 1.3303 0.9480 1.4276 0.9849 1.3593 1.4416 0.9820 0.9862 1.3452 1.3667 1.4108 0.9852 1.3888 1.0033 1.3850 0.9795 1.3854 0.9897 0.9946 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 -0.032989552 -11427.177363939794 -141.17849 141.48284 0.30435 100.07194 -98.38685 1.68509 -11.87565 12.09721 0.22156 1.72663 4.38873