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:4.0132,-1.8019,-.8341;3.3112,-.3014,2.2027;.811,-2.1678,2.5108;3.6516,-3.4242,2.1616;-2.3233,-.676,-.1316;-.8269,.9563,.1682;-4.1563,4.7845,-1.3554;-5.524,-1.1836,.4667;.7488,-1.005,-1.8009;1.3618,-.933,-.4372;-.1119,-1.2113,-.5645;2.2882,-1.9916,.084;.9288,-2.2245,-2.6716;.6575,.2754,-2.5935;-1.074,-.1841,-.1314;2.5163,-1.9575,1.6038;-3.3656,.252,.1393;-3.5744,1.2335,-.9921;-4.5643,-.5676,.3194;-3.7917,2.5687,-.6927;-3.5693,.7949,-2.3108;-4.0011,3.4771,-1.7221;-3.768,1.716,-3.3271;-3.9827,3.058,-3.046;-4.9295,5.6285,-2.1176;-4.4184,6.889,-2.3867;-6.2001,5.2664,-2.547;-5.1918,7.7996,-3.0935;-6.9559,6.1819,-3.2648;-6.4581,7.4492,-3.5402;1.6114,.0753,-.1223;-.4466,-2.2333,-.4263;1.9205,-2.9908,-.1647;1.8473,-2.1502,-3.2545;.9573,-3.1572,-2.1089;.0976,-2.2975,-3.3744;.5976,1.1647,-1.97;1.5442,.3769,-3.2209;-.2138,.2607,-3.2506;-3.1872,.7852,1.0791;-3.7933,2.9078,.3362;-3.4091,-.2482,-2.5514;-3.7549,1.3888,-4.358;-4.1261,3.7607,-3.8564;-3.4279,7.156,-2.041;-6.6014,4.2857,-2.3242;-4.7954,8.785,-3.3002;-7.9448,5.902,-3.6033;-7.0553,8.1592,-4.0966; 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 5412.0484458118 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 6.834e-06 Time for diagonalization 0.478 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.352 sec Total time needed 0.846 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:4.0132,-1.8019,-.8341;3.3112,-.3014,2.2027;.811,-2.1678,2.5108;3.6516,-3.4242,2.1616;-2.3233,-.676,-.1316;-.8269,.9563,.1682;-4.1563,4.7845,-1.3554;-5.524,-1.1836,.4667;.7488,-1.005,-1.8009;1.3618,-.933,-.4372;-.1119,-1.2113,-.5645;2.2882,-1.9916,.084;.9288,-2.2245,-2.6716;.6575,.2754,-2.5935;-1.074,-.1841,-.1314;2.5163,-1.9575,1.6038;-3.3656,.252,.1393;-3.5744,1.2335,-.9921;-4.5643,-.5676,.3194;-3.7917,2.5687,-.6927;-3.5693,.7949,-2.3108;-4.0011,3.4771,-1.7221;-3.768,1.716,-3.3271;-3.9827,3.058,-3.046;-4.9295,5.6285,-2.1176;-4.4184,6.889,-2.3867;-6.2001,5.2664,-2.547;-5.1918,7.7996,-3.0935;-6.9559,6.1819,-3.2648;-6.4581,7.4492,-3.5402;1.6114,.0753,-.1223;-.4466,-2.2333,-.4263;1.9205,-2.9908,-.1647;1.8473,-2.1502,-3.2545;.9573,-3.1572,-2.1089;.0976,-2.2975,-3.3744;.5976,1.1647,-1.97;1.5442,.3769,-3.2209;-.2138,.2607,-3.2506;-3.1872,.7852,1.0791;-3.7933,2.9078,.3362;-3.4091,-.2482,-2.5514;-3.7549,1.3888,-4.358;-4.1261,3.7607,-3.8564;-3.4279,7.156,-2.041;-6.6014,4.2857,-2.3242;-4.7954,8.785,-3.3002;-7.9448,5.902,-3.6033;-7.0553,8.1592,-4.0966; 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:4.0132,-1.8019,-.8341;3.3112,-.3014,2.2027;.811,-2.1678,2.5108;3.6516,-3.4242,2.1616;-2.3233,-.676,-.1316;-.8269,.9563,.1682;-4.1563,4.7845,-1.3554;-5.524,-1.1836,.4667;.7488,-1.005,-1.8009;1.3618,-.933,-.4372;-.1119,-1.2113,-.5645;2.2882,-1.9916,.084;.9288,-2.2245,-2.6716;.6575,.2754,-2.5935;-1.074,-.1841,-.1314;2.5163,-1.9575,1.6038;-3.3656,.252,.1393;-3.5744,1.2335,-.9921;-4.5643,-.5676,.3194;-3.7917,2.5687,-.6927;-3.5693,.7949,-2.3108;-4.0011,3.4771,-1.7221;-3.768,1.716,-3.3271;-3.9827,3.058,-3.046;-4.9295,5.6285,-2.1176;-4.4184,6.889,-2.3867;-6.2001,5.2664,-2.547;-5.1918,7.7996,-3.0935;-6.9559,6.1819,-3.2648;-6.4581,7.4492,-3.5402;1.6114,.0753,-.1223;-.4466,-2.2333,-.4263;1.9205,-2.9908,-.1647;1.8473,-2.1502,-3.2545;.9573,-3.1572,-2.1089;.0976,-2.2975,-3.3744;.5976,1.1647,-1.97;1.5442,.3769,-3.2209;-.2138,.2607,-3.2506;-3.1872,.7852,1.0791;-3.7933,2.9078,.3362;-3.4091,-.2482,-2.5514;-3.7549,1.3888,-4.358;-4.1261,3.7607,-3.8564;-3.4279,7.156,-2.041;-6.6014,4.2857,-2.3242;-4.7954,8.785,-3.3002;-7.9448,5.902,-3.6033;-7.0553,8.1592,-4.0966; 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 2624 GEPOL Volume 4352.6808 GEPOL Surface-area 1988.8417 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.12963902 5412.04844581 -16839.17808483 -26654.92139424 9815.74330941 -0.03741618 -22834.78522715 11407.65558813 2.00170710 161.000104858684 161.000104858684 322.000209717368 -389.799599400274 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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149.0050 149.5141 149.9076 150.0874 150.1033 150.3363 150.7921 151.0237 151.1866 151.6999 152.3068 152.4018 152.4957 152.8761 153.3215 154.0683 154.6489 154.8660 154.9139 155.6930 155.8061 155.9364 156.4233 156.5728 157.0517 157.3140 157.4789 157.8190 158.1021 159.0061 159.4476 159.5791 159.7755 159.8242 160.3330 160.7234 160.9097 161.4682 162.0522 162.2898 162.5923 164.0805 164.5653 165.5005 166.7440 167.7541 169.2289 170.2415 171.9070 172.1545 172.7219 172.9652 174.0338 175.4276 177.5164 177.8339 178.9615 180.7154 182.4818 184.9404 186.4345 187.0590 187.2669 189.0815 189.5932 191.8416 192.2465 193.2412 195.4261 196.1988 199.0474 201.8912 204.8973 206.5503 207.0143 209.8082 211.3388 211.7510 212.8468 605.1494 617.9747 621.1287 625.6954 627.3742 630.9845 631.3516 631.8951 632.5704 633.6809 634.3163 635.1366 636.6277 636.7456 637.5518 639.8634 642.3486 643.0677 648.2819 651.0186 657.2869 657.9910 876.1174 1200.6191 1212.9898 1214.6913 -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 -0.082537 -0.013733 -0.011677 -0.002443 -0.273801 -0.447260 -0.336289 -0.099911 0.103957 -0.089072 -0.147953 -0.155604 -0.262999 -0.264534 0.387774 0.034805 0.421252 0.039158 -0.221239 -0.244880 -0.248565 0.276673 -0.136258 -0.175051 0.275434 -0.242667 -0.188995 -0.129579 -0.148162 -0.181341 0.116192 0.122992 0.169424 0.098026 0.094582 0.109245 0.096253 0.103347 0.101171 0.144195 0.137400 0.151483 0.163926 0.160130 0.149252 0.162002 0.161679 0.162521 0.161676 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 35.0825 35.0137 35.0117 35.0024 8.2738 8.4473 8.3363 7.0999 5.8960 6.0891 6.1480 6.1556 6.2630 6.2645 5.6122 5.9652 5.5787 5.9608 6.2212 6.2449 6.2486 5.7233 6.1363 6.1751 5.7246 6.2427 6.1890 6.1296 6.1482 6.1813 0.8838 0.8770 0.8306 0.9020 0.9054 0.8908 0.9037 0.8967 0.8988 0.8558 0.8626 0.8485 0.8361 0.8399 0.8507 0.8380 0.8383 0.8375 0.8383 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 -0.0825 -0.0137 -0.0117 -0.0024 -0.2738 -0.4473 -0.3363 -0.0999 0.1040 -0.0891 -0.1480 -0.1556 -0.2630 -0.2645 0.3878 0.0348 0.4213 0.0392 -0.2212 -0.2449 -0.2486 0.2767 -0.1363 -0.1751 0.2754 -0.2427 -0.1890 -0.1296 -0.1482 -0.1813 0.1162 0.1230 0.1694 0.0980 0.0946 0.1092 0.0963 0.1033 0.1012 0.1442 0.1374 0.1515 0.1639 0.1601 0.1493 0.1620 0.1617 0.1625 0.1617 1.1825 1.2211 1.2261 1.2297 2.1273 2.0620 2.0648 3.1106 3.8663 3.7496 3.8615 4.0606 3.8979 3.8972 4.1781 4.3536 3.6957 3.5942 4.0848 4.0859 3.9554 3.7439 3.9074 3.9081 3.6767 4.0063 3.9137 3.8805 3.8856 3.8937 1.0453 1.0226 0.9934 1.0059 1.0036 1.0025 1.0156 1.0039 1.0014 1.0169 1.0179 1.0118 0.9894 0.9948 1.0065 0.9946 0.9880 0.9892 0.9891 1.1825 1.2211 1.2261 1.2297 2.1273 2.0620 2.0648 3.1106 3.8663 3.7496 3.8615 4.0606 3.8979 3.8972 4.1781 4.3536 3.6957 3.5942 4.0848 4.0859 3.9554 3.7439 3.9074 3.9081 3.6767 4.0063 3.9137 3.8805 3.8856 3.8937 1.0453 1.0226 0.9934 1.0059 1.0036 1.0025 1.0156 1.0039 1.0014 1.0169 1.0179 1.0118 0.9894 0.9948 1.0065 0.9946 0.9880 0.9892 0.9891 -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 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