Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 49 50 51 52 53 54 55 56 57 S O O O N N 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 H H H H H H 1 2 2 2 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.9357,2.158,.7718;1.0376,-1.4879,.1371;.6557,1.1272,1.2224;.1488,-.3556,2.8334;-2.2456,1.4849,-.7081;-1.4751,.9304,1.8992;1.5779,-2.7011,-.4825;3.1174,-2.5148,-.4869;3.3045,-1.1734,.1512;2.0517,-.6729,.4599;1.0023,-2.7805,-1.8825;1.1462,-3.8717,.3779;4.4383,-.4301,.4237;1.9043,.5794,1.0332;4.2971,.8253,1.01;3.0368,1.3271,1.3139;-3.4539,.6806,-.8735;-1.1276,1.0817,-1.5606;-3.2848,-.8128,-.6104;-.1283,2.1897,-1.8404;-4.6161,-1.558,-.5844;1.0631,1.6788,-2.6411;-.2,.4954,2.0449;-5.3887,-1.4969,-1.895;2.1363,2.7399,-2.8251;-2.4865,.3005,2.7395;3.5193,-2.539,-1.502;3.6172,-3.308,.0727;1.3756,-3.6718,-2.3876;1.2913,-1.9126,-2.4783;-.0874,-2.8387,-1.8615;1.5467,-3.7872,1.3893;1.5174,-4.803,-.0505;.0593,-3.9419,.4395;5.4207,-.8136,.1798;5.1721,1.4206,1.2319;2.928,2.3083,1.7583;-3.8062,.8356,-1.8973;-4.2208,1.0907,-.2127;-1.5656,.7563,-2.5083;-.6127,.206,-1.1525;-2.6386,-1.2552,-1.3752;-2.7769,-.964,.3448;-.6228,2.9985,-2.3863;.2305,2.6227,-.9048;-5.2361,-1.16,.2246;-4.4239,-2.6033,-.331;1.4969,.8116,-2.1322;.7258,1.3197,-3.6177;-6.2844,-2.1177,-1.8504;-4.7816,-1.856,-2.7285;-5.7116,-.4834,-2.1361;1.7445,3.6201,-3.3383;2.9753,2.3641,-3.4118;2.5302,3.0683,-1.861;-2.3489,.5593,3.7897;-2.4723,-.7846,2.6417;-3.4649,.6547,2.4295; 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 1628 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 1265 ENuc 2827.5598164787 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 4.618e-06 Time for diagonalization 0.562 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.273 sec Total time needed 0.843 sec 16 8 8 8 7 7 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 1 1 1 1 1 1 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.9357,2.158,.7718;1.0376,-1.4879,.1371;.6557,1.1272,1.2224;.1488,-.3556,2.8334;-2.2456,1.4849,-.7081;-1.4751,.9304,1.8992;1.5779,-2.7011,-.4825;3.1174,-2.5148,-.4869;3.3045,-1.1734,.1512;2.0517,-.6729,.4599;1.0023,-2.7805,-1.8825;1.1462,-3.8717,.3779;4.4383,-.4301,.4237;1.9043,.5794,1.0332;4.2971,.8253,1.01;3.0368,1.3271,1.3139;-3.4539,.6806,-.8735;-1.1276,1.0817,-1.5606;-3.2848,-.8128,-.6104;-.1283,2.1897,-1.8404;-4.6161,-1.558,-.5844;1.0631,1.6788,-2.6411;-.2,.4954,2.0449;-5.3887,-1.4969,-1.895;2.1363,2.7399,-2.8251;-2.4865,.3005,2.7395;3.5193,-2.539,-1.502;3.6172,-3.308,.0728;1.3756,-3.6718,-2.3876;1.2913,-1.9126,-2.4783;-.0874,-2.8387,-1.8615;1.5467,-3.7872,1.3893;1.5174,-4.803,-.0505;.0593,-3.9419,.4395;5.4207,-.8136,.1798;5.1721,1.4206,1.2319;2.928,2.3083,1.7583;-3.8062,.8356,-1.8973;-4.2208,1.0907,-.2127;-1.5656,.7563,-2.5083;-.6127,.206,-1.1525;-2.6386,-1.2552,-1.3752;-2.7769,-.964,.3448;-.6228,2.9985,-2.3863;.2305,2.6227,-.9048;-5.2361,-1.16,.2246;-4.4239,-2.6033,-.331;1.4969,.8116,-2.1322;.7258,1.3197,-3.6177;-6.2844,-2.1177,-1.8504;-4.7816,-1.856,-2.7285;-5.7116,-.4834,-2.1361;1.7445,3.6201,-3.3383;2.9753,2.3641,-3.4118;2.5302,3.0683,-1.861;-2.3489,.5593,3.7897;-2.4723,-.7846,2.6417;-3.4649,.6547,2.4295; 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" 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.9357,2.158,.7718;1.0376,-1.4879,.1371;.6557,1.1272,1.2224;.1488,-.3556,2.8334;-2.2456,1.4849,-.7081;-1.4751,.9304,1.8992;1.5779,-2.7011,-.4825;3.1174,-2.5148,-.4869;3.3045,-1.1734,.1512;2.0517,-.6729,.4599;1.0023,-2.7805,-1.8825;1.1462,-3.8717,.3779;4.4383,-.4301,.4237;1.9043,.5794,1.0332;4.2971,.8253,1.01;3.0368,1.3271,1.3139;-3.4539,.6806,-.8735;-1.1276,1.0817,-1.5606;-3.2848,-.8128,-.6104;-.1283,2.1897,-1.8404;-4.6161,-1.558,-.5844;1.0631,1.6788,-2.6411;-.2,.4954,2.0449;-5.3887,-1.4969,-1.895;2.1363,2.7399,-2.8251;-2.4865,.3005,2.7395;3.5193,-2.539,-1.502;3.6172,-3.308,.0727;1.3756,-3.6718,-2.3876;1.2913,-1.9126,-2.4783;-.0874,-2.8387,-1.8615;1.5467,-3.7872,1.3893;1.5174,-4.803,-.0505;.0593,-3.9419,.4395;5.4207,-.8136,.1798;5.1721,1.4206,1.2319;2.928,2.3083,1.7583;-3.8062,.8356,-1.8973;-4.2208,1.0907,-.2127;-1.5656,.7563,-2.5083;-.6127,.206,-1.1525;-2.6386,-1.2552,-1.3752;-2.7769,-.964,.3448;-.6228,2.9985,-2.3863;.2305,2.6227,-.9048;-5.2361,-1.16,.2246;-4.4239,-2.6033,-.331;1.4969,.8116,-2.1322;.7258,1.3197,-3.6177;-6.2844,-2.1177,-1.8504;-4.7816,-1.856,-2.7285;-5.7116,-.4834,-2.1361;1.7445,3.6201,-3.3383;2.9753,2.3641,-3.4118;2.5302,3.0683,-1.861;-2.3489,.5593,3.7897;-2.4723,-.7846,2.6417;-3.4649,.6547,2.4295; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 3366 GEPOL Volume 2766.0989 GEPOL Surface-area 1576.5198 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.2s -1514.91123842 2827.55981648 -4342.47105490 -7694.26058369 3351.78952879 -0.03267441 -3024.01221725 1509.10097883 2.00385015 102.999927817764 102.999927817764 205.999855635527 -129.017026351496 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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716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 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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 1264 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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154.7759 154.9805 155.2463 155.3325 155.4577 155.6338 155.7674 156.1802 156.2805 156.6615 156.9974 157.3184 157.6597 157.7527 157.8310 157.9400 158.1544 158.2246 158.3531 158.4068 158.4992 158.5921 158.9202 159.0731 159.2151 159.8389 159.9342 160.0527 160.1354 160.4849 160.7736 161.1377 161.4741 161.5810 162.0740 162.3364 163.1354 163.7018 163.8705 164.2585 164.6724 164.8809 165.9032 167.3296 169.1963 169.5699 171.0027 172.7275 172.9956 176.2167 177.4461 177.6224 178.5494 181.0418 182.1746 186.6314 186.7958 187.8695 188.8166 189.5333 189.6659 190.8116 192.3741 192.7745 193.6115 194.0997 195.0535 196.1319 196.7592 198.5812 203.5054 205.1113 206.6810 207.5047 208.8460 250.5203 255.1490 262.6547 550.8933 618.8648 624.7833 633.2085 633.5850 635.0093 638.9657 639.3497 640.3097 640.5817 641.9317 642.2099 643.6000 644.6307 645.4549 646.4251 646.8877 647.2777 647.4881 650.8946 657.5783 893.3730 897.9130 1198.9696 1212.9099 1217.1495 -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 49 50 51 52 53 54 55 56 57 S O O O N N 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 H H H H H H 0.014035 -0.367617 -0.308295 -0.510904 -0.142424 -0.169764 0.363048 -0.148391 -0.093032 0.358358 -0.320002 -0.314911 -0.163011 0.017711 -0.164054 -0.216054 -0.098669 -0.071954 -0.118811 -0.142995 -0.109097 -0.057507 0.491756 -0.276459 -0.299423 -0.189379 0.098239 0.099107 0.115345 0.103813 0.098844 0.103954 0.103180 0.099924 0.152975 0.159412 0.149151 0.098848 0.098635 0.110706 0.044876 0.079234 0.082533 0.081805 0.063916 0.059220 0.069526 0.030800 0.075828 0.092359 0.081781 0.080910 0.085291 0.092295 0.076558 0.128948 0.112203 0.107631 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 S O O O N N 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 H H H H H H 15.9860 8.3676 8.3083 8.5109 7.1424 7.1698 5.6370 6.1484 6.0930 5.6416 6.3200 6.3149 6.1630 5.9823 6.1641 6.2161 6.0987 6.0720 6.1188 6.1430 6.1091 6.0575 5.5082 6.2765 6.2994 6.1894 0.9018 0.9009 0.8847 0.8962 0.9012 0.8960 0.8968 0.9001 0.8470 0.8406 0.8508 0.9012 0.9014 0.8893 0.9551 0.9208 0.9175 0.9182 0.9361 0.9408 0.9305 0.9692 0.9242 0.9076 0.9182 0.9191 0.9147 0.9077 0.9234 0.8711 0.8878 0.8924 16.0000 8.0000 8.0000 8.0000 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 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 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 0.0140 -0.3676 -0.3083 -0.5109 -0.1424 -0.1698 0.3630 -0.1484 -0.0930 0.3584 -0.3200 -0.3149 -0.1630 0.0177 -0.1641 -0.2161 -0.0987 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4 17 5 22 5 25 6 7 6 10 6 11 7 8 7 26 7 27 8 9 8 12 9 13 10 28 10 29 10 30 11 31 11 32 11 33 12 14 12 34 13 15 14 15 14 35 15 36 16 18 16 37 16 38 17 19 17 39 17 40 18 20 18 41 18 42 19 21 19 43 19 44 20 23 20 45 20 46 21 24 21 47 21 48 23 49 23 50 23 51 24 52 24 53 24 54 25 55 25 56 25 57 -0.034844413 -1514.946082832578 -14.00196 13.79195 -0.21001 -13.68557 12.39419 -1.29139 -24.70873 22.70930 -1.99944 2.38946 6.07353