Gaussian 09 GINC-KIMIK2028 CBGUSER 000297732 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.2737999999998 0 1 AuxInfo=1/0/N:17,23,15,16,21,22,13,14,19,20,8,9,11,12,7,6,5,10,18,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:2.3,5.3,6.3,9.3,10.3,19.3,21.1,22.1/rA:52SO1O1NCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s5;s5;s4;s8s10;s9s10;s6;s6;s13;s14;s15s16;s1;s18;s18;s19;s20;s21s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8071.inp" -scrdir="/scratch/" chk=000297732.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297732 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 2 3 4 18 10 47 7 8 9 24 7 13 14 25 26 27 11 28 29 12 30 31 11 12 32 33 34 35 36 15 37 38 16 39 40 17 41 42 17 43 44 45 46 19 20 21 48 22 49 23 50 23 51 52 1.4517 1.4505 1.7167 1.7303 1.4904 1.0282 1.5411 1.5436 1.542 1.1183 1.542 1.5425 1.5436 1.1182 1.1066 1.1066 1.5329 1.1059 1.1063 1.5315 1.1065 1.1075 1.5447 1.5443 1.1221 1.1065 1.1063 1.1048 1.1128 1.5345 1.1059 1.1061 1.535 1.1051 1.106 1.5353 1.1056 1.1069 1.5352 1.1069 1.1057 1.1054 1.1067 1.3977 1.3985 1.3988 1.0948 1.3977 1.0963 1.3989 1.0888 1.3997 1.0888 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 2 2 2 3 3 4 1 1 10 7 7 7 8 8 9 7 7 7 13 13 14 5 5 5 6 6 26 5 5 5 11 11 28 5 5 5 12 12 30 4 4 4 11 11 12 8 8 8 10 10 33 9 9 9 10 10 35 6 6 6 15 15 37 6 6 6 16 16 39 13 13 13 17 17 41 14 14 14 17 17 43 15 15 15 16 16 45 1 1 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 18 4 18 18 10 47 47 8 9 24 9 24 24 13 14 25 14 25 25 6 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 11 12 32 12 32 32 10 33 34 33 34 34 10 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 17 43 44 43 44 44 16 45 46 45 46 46 19 20 20 21 48 48 22 49 49 23 50 50 23 51 51 22 52 52 120.0811 109.0146 108.4639 104.3571 110.1316 103.487 119.6236 116.5676 112.7999 110.1928 111.2632 108.6827 109.9683 108.2613 108.3939 111.2647 110.1658 108.71 110.0254 108.3761 108.2187 112.9629 109.5642 109.667 109.5687 109.4548 105.3417 111.1935 110.008 110.0065 109.5344 110.027 105.9364 111.5161 110.1347 109.7696 109.9094 109.6595 105.6861 108.4187 112.1783 107.6818 110.727 108.8397 108.8984 110.5481 110.2692 109.9166 109.7719 110.3701 105.8647 110.6118 110.1741 109.782 110.6188 109.6765 105.869 111.1022 109.9247 109.848 109.7833 109.9737 106.0858 111.0449 110.0708 109.9137 109.766 109.7455 106.183 111.2457 109.8786 109.8198 109.9413 109.7544 106.0692 111.3603 109.7692 109.8452 109.7215 109.9283 106.0784 111.1445 110.0034 109.7039 109.9894 109.7119 106.1644 119.9763 119.7675 120.2543 119.8894 120.2977 119.8106 119.9241 120.0896 119.9829 119.863 119.9841 120.1526 119.8405 120.03 120.1291 120.2267 119.8973 119.8757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 2 2 3 3 18 18 2 2 3 3 4 4 1 1 1 47 47 47 8 8 8 9 9 9 24 24 24 7 7 7 9 9 9 24 24 24 7 7 7 8 8 8 24 24 24 13 13 13 14 14 14 25 25 25 7 7 7 14 14 14 25 25 25 7 7 7 13 13 13 25 25 25 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 4 4 4 12 12 12 32 32 32 4 4 4 11 11 11 32 32 32 6 6 6 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 1 1 20 20 1 1 19 19 18 18 48 48 18 18 49 49 19 19 50 50 20 20 51 51 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 4 4 4 4 4 4 18 18 18 18 18 18 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 47 10 47 10 47 19 20 19 20 19 20 11 12 32 11 12 32 6 26 27 6 26 27 6 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 5 26 27 5 26 27 5 26 27 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 10 33 34 10 33 34 10 33 34 10 35 36 10 35 36 10 35 36 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 17 41 42 17 41 42 17 41 42 17 43 44 17 43 44 17 43 44 16 45 46 16 45 46 16 45 46 15 45 46 15 45 46 15 45 46 21 48 21 48 22 49 22 49 23 50 23 50 23 51 23 51 22 52 22 52 21 52 21 52 -26.253 115.2603 -155.7064 -14.193 89.0329 -129.4537 -166.116 13.3833 -32.864 146.6354 78.206 -102.2946 -162.8718 74.5408 -45.2654 54.2705 -68.3168 171.877 -167.2064 70.3392 -44.8237 70.5469 -51.9075 -167.0704 -48.7292 -171.1837 73.6534 -179.7942 58.682 -57.6486 -56.7866 -178.3104 65.359 61.4705 -60.0533 -176.3839 178.9613 56.6575 -59.3047 56.5848 -65.719 178.3188 -61.5904 176.1058 60.1436 70.5201 -167.028 -51.9811 -167.1783 -44.7264 70.3205 -48.7523 73.6996 -171.2536 179.2298 57.5091 -58.8615 56.847 -64.8736 178.7557 -61.2988 176.9805 60.6099 -179.7271 58.5132 -58.0996 -56.6972 -178.4569 64.9303 61.5457 -60.214 -176.8267 57.2039 178.7738 -64.8824 179.0037 -59.4264 56.9174 -64.9298 56.6401 172.9839 -56.6623 65.9541 -177.8318 65.771 -171.6127 -55.3985 -178.46 -55.8437 60.3705 179.8946 58.0315 -58.2858 -56.6408 -178.5039 65.1788 63.0304 -58.8327 -175.15 177.5618 55.2051 -61.2063 56.2917 -66.065 177.5236 -63.3442 174.299 57.8877 -56.4065 -178.391 65.3018 65.3966 -56.5878 -172.8951 -178.242 59.7735 -56.5337 56.1982 -65.5102 178.2201 178.1358 56.4273 -59.8423 -65.5276 172.764 56.4943 55.1662 177.2292 -66.3433 177.1143 -60.8228 55.6048 -66.5801 55.4828 171.9104 -55.1156 -177.1866 66.3893 66.6206 -55.4505 -171.8746 -177.0893 60.8396 -55.5845 179.9878 0.5383 0.4909 -178.9586 -179.9868 -0.653 -0.4888 178.8449 -0.1609 -179.9624 179.2912 -0.5102 0.1566 179.9097 -179.1779 0.5752 -0.17 -179.9845 179.6311 -0.1834 0.1722 179.9867 -179.5807 0.2338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 312 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 99359 LenC2= 16059 LenP2D= 48645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.24D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00353 0.00452 0.00464 0.00481 0.00512 0.00560 0.00576 0.00673 0.00897 0.01220 0.01718 0.01784 0.01809 0.01814 0.01880 0.01919 0.02098 0.02102 0.02104 0.02107 0.02111 0.02113 0.02114 0.02128 0.03344 0.03520 0.03585 0.03623 0.03810 0.03830 0.03902 0.04063 0.04227 0.04458 0.04564 0.04698 0.04755 0.04762 0.04805 0.04831 0.04847 0.04884 0.05453 0.05462 0.05578 0.05628 0.05805 0.05998 0.06290 0.06500 0.07070 0.07963 0.08008 0.08062 0.08083 0.08121 0.08211 0.08232 0.08284 0.08321 0.08384 0.08576 0.08692 0.08953 0.09026 0.10167 0.10726 0.11158 0.12020 0.12100 0.12138 0.12530 0.12680 0.13355 0.13554 0.14785 0.15722 0.15901 0.15949 0.15976 0.16000 0.16002 0.16004 0.16064 0.17962 0.18211 0.18679 0.20097 0.20790 0.21318 0.21995 0.22016 0.22750 0.24763 0.25376 0.26507 0.26583 0.27033 0.27116 0.27380 0.27778 0.27949 0.28124 0.28324 0.28434 0.28682 0.28714 0.28888 0.29084 0.29360 0.30028 0.31571 0.31807 0.32079 0.32369 0.32898 0.32931 0.32942 0.32950 0.32963 0.32970 0.32982 0.32996 0.32999 0.33013 0.33029 0.33042 0.33063 0.33077 0.33084 0.33111 0.33139 0.33250 0.33390 0.34090 0.34261 0.34760 0.34948 0.34991 0.36005 0.41507 0.41943 0.42821 0.45664 0.45784 0.45943 0.47701 0.51357 0.95418 RFO step: Lambda=-3.47838656D-07. 1 2 3 0.00203748 0.00000205 0.00000000 0.00000395 0.00000376 0.00000376 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 3.09275 3.08069 3.54432 3.56682 2.82484 1.96764 2.93083 2.93146 2.92865 2.10100 2.92943 2.93186 2.93329 2.10207 2.10124 2.10102 2.92378 2.09373 2.09939 2.92413 2.09924 2.09044 2.92835 2.92503 2.09548 2.08809 2.09679 2.10098 2.08832 2.92557 2.10053 2.09319 2.92310 2.09519 2.10019 2.92348 2.09320 2.09787 2.92348 2.09796 2.09304 2.09287 2.09791 2.65366 2.65176 2.67139 2.06812 2.67374 2.06915 2.67574 2.06916 2.67285 2.06922 2.07004 2.13145 1.95156 1.85398 1.81777 1.90429 1.77272 2.01241 1.79461 1.96281 1.92222 1.96629 1.89819 1.91649 1.87459 1.88330 1.96849 1.92626 1.89742 1.91743 1.88127 1.86967 2.03658 1.88836 1.89424 1.89309 1.89083 1.85237 1.96764 1.91724 1.89979 1.90937 1.90600 1.86067 1.96206 1.90115 1.92851 1.90907 1.90203 1.85807 1.86702 1.99857 1.86584 1.93699 1.89218 1.89947 1.93070 1.93824 1.91287 1.90717 1.90265 1.87096 1.94225 1.90729 1.92839 1.89283 1.91032 1.88140 1.95678 1.89603 1.92789 1.90688 1.91136 1.86233 1.95980 1.91441 1.89866 1.92128 1.90521 1.86171 1.94712 1.92019 1.90399 1.92504 1.90252 1.86286 1.94073 1.90607 1.92249 1.90394 1.92518 1.86365 1.93557 1.92440 1.90563 1.92614 1.90542 1.86515 2.06205 2.05491 2.16564 2.05062 2.10633 2.12611 2.05146 2.09677 2.13467 2.09759 2.08805 2.09754 2.09672 2.08810 2.09834 2.10422 2.08936 2.08956 -0.25062 1.89181 -2.58513 -0.44269 1.71989 -2.42086 -2.89767 0.20860 -0.56966 2.53661 1.34274 -1.83417 -2.80060 1.32871 -0.77651 1.43256 -0.72132 -2.82653 -3.09937 1.04449 -0.95829 1.03762 -1.10170 -3.10448 -1.04944 3.09442 1.09164 -3.12924 1.01963 -1.01162 -0.95414 -3.08846 1.16348 1.08944 -1.04488 -3.07613 3.09335 0.97457 -1.06071 0.94396 -1.17483 3.07309 -1.09416 3.07024 1.03497 1.06331 -3.08301 -1.07954 -3.06789 -0.93103 1.07244 -1.02206 1.11480 3.11827 3.10979 1.00066 -1.03640 0.95292 -1.15622 3.08991 -1.07870 3.09535 1.05830 -3.14138 0.99965 -1.03062 -0.96000 -3.10216 1.15075 1.07889 -1.06327 -3.09354 0.97710 3.09794 -1.12133 3.11583 -1.04650 1.01740 -1.13699 0.98386 3.04777 -0.96726 1.12264 -3.09324 1.14700 -3.04629 -0.97898 -3.11135 -1.02145 1.04586 3.12268 0.98360 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0.00006 0.00005 -0.00009 0.00013 -0.00007 0.00019 -0.00003 0.00002 0.00004 -0.00010 -0.00013 0.00020 0.00015 -0.00002 -0.00016 -0.00008 -0.00010 0.00000 -0.00037 0.00036 -0.00022 0.00023 -0.00001 -0.00019 0.00019 0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00007 -0.00004 0.00009 -0.00007 -0.00002 -0.00063 0.00008 -0.00062 0.00009 -0.00081 -0.00009 -0.00119 -0.00135 -0.00119 -0.00134 -0.00127 -0.00143 -0.00052 -0.00036 -0.00060 -0.00118 -0.00102 -0.00126 0.00214 0.00199 0.00186 0.00228 0.00213 0.00201 0.00258 0.00243 0.00231 0.00038 0.00051 0.00046 0.00019 0.00032 0.00026 0.00008 0.00021 0.00015 0.00042 0.00072 0.00080 0.00034 0.00063 0.00072 0.00022 0.00051 0.00060 0.00134 0.00134 0.00154 0.00144 0.00145 0.00165 0.00188 0.00188 0.00208 0.00063 0.00063 0.00077 0.00033 0.00033 0.00046 0.00027 0.00026 0.00040 0.00020 0.00044 0.00035 0.00004 0.00027 0.00019 -0.00015 0.00008 0.00000 -0.00014 -0.00024 -0.00022 -0.00007 -0.00017 -0.00015 -0.00029 -0.00039 -0.00037 -0.00074 -0.00046 -0.00052 -0.00108 -0.00079 -0.00086 -0.00096 -0.00067 -0.00074 -0.00032 -0.00026 -0.00015 -0.00010 -0.00004 0.00007 -0.00050 -0.00044 -0.00033 0.00048 0.00020 0.00027 0.00049 0.00020 0.00027 0.00092 0.00063 0.00070 -0.00013 -0.00001 0.00002 -0.00021 -0.00009 -0.00006 -0.00020 -0.00008 -0.00005 -0.00045 -0.00060 -0.00043 -0.00056 -0.00071 -0.00054 -0.00073 -0.00088 -0.00071 -0.00020 -0.00016 -0.00021 -0.00023 -0.00020 -0.00025 -0.00030 -0.00026 -0.00031 0.00045 0.00023 0.00049 0.00056 0.00034 0.00060 0.00036 0.00014 0.00041 -0.00010 -0.00024 0.00009 -0.00006 0.00013 0.00029 -0.00004 0.00012 -0.00011 -0.00003 0.00004 0.00012 0.00003 0.00006 -0.00014 -0.00011 0.00011 0.00002 0.00003 -0.00006 -0.00006 0.00003 -0.00009 0.00000 3.09283 3.08076 3.54470 3.56796 2.82472 1.96763 2.93087 2.93140 2.92876 2.10099 2.92946 2.93202 2.93316 2.10203 2.10121 2.10098 2.92380 2.09377 2.09934 2.92412 2.09924 2.09042 2.92838 2.92516 2.09552 2.08813 2.09677 2.10093 2.08832 2.92551 2.10052 2.09321 2.92309 2.09518 2.10017 2.92342 2.09317 2.09787 2.92344 2.09793 2.09310 2.09290 2.09791 2.65351 2.65164 2.67148 2.06810 2.67381 2.06913 2.67572 2.06915 2.67283 2.06921 2.07004 2.13149 1.95167 1.85374 1.81759 1.90447 1.77284 2.01262 1.79478 1.96318 1.92248 1.96607 1.89821 1.91635 1.87482 1.88316 1.96811 1.92668 1.89745 1.91748 1.88101 1.86982 2.03618 1.88839 1.89433 1.89340 1.89079 1.85243 1.96769 1.91738 1.89990 1.90916 1.90598 1.86060 1.96199 1.90098 1.92854 1.90896 1.90235 1.85806 1.86700 1.99891 1.86607 1.93671 1.89202 1.89936 1.93087 1.93818 1.91296 1.90704 1.90258 1.87096 1.94206 1.90751 1.92834 1.89304 1.91028 1.88126 1.95668 1.89597 1.92792 1.90697 1.91150 1.86223 1.95976 1.91445 1.89889 1.92109 1.90523 1.86165 1.94704 1.92025 1.90404 1.92495 1.90265 1.86278 1.94092 1.90604 1.92250 1.90398 1.92508 1.86352 1.93577 1.92455 1.90561 1.92598 1.90534 1.86505 2.06205 2.05454 2.16600 2.05040 2.10656 2.12610 2.05126 2.09696 2.13468 2.09758 2.08808 2.09752 2.09669 2.08817 2.09830 2.10431 2.08929 2.08954 -0.25126 1.89189 -2.58575 -0.44260 1.71908 -2.42096 -2.89887 0.20725 -0.57085 2.53527 1.34147 -1.83560 -2.80112 1.32835 -0.77710 1.43138 -0.72234 -2.82779 -3.09723 1.04648 -0.95642 1.03991 -1.09956 -3.10247 -1.04686 3.09685 1.09395 -3.12886 1.02014 -1.01117 -0.95395 -3.08814 1.16374 1.08952 -1.04467 -3.07598 3.09377 0.97528 -1.05990 0.94430 -1.17419 3.07381 -1.09394 3.07075 1.03557 1.06465 -3.08167 -1.07799 -3.06645 -0.92959 1.07409 -1.02018 1.11668 3.12036 3.11043 1.00129 -1.03563 0.95324 -1.15589 3.09038 -1.07843 3.09562 1.05870 -3.14118 1.00009 -1.03027 -0.95996 -3.10188 1.15094 1.07874 -1.06318 -3.09354 0.97695 3.09770 -1.12155 3.11576 -1.04668 1.01725 -1.13728 0.98347 3.04740 -0.96800 1.12218 -3.09377 1.14592 -3.04708 -0.97984 -3.11230 -1.02212 1.04512 3.12236 0.98334 -1.05612 -0.96914 -3.10816 1.13556 1.11569 -1.02333 -3.06279 3.08501 0.98626 -1.06195 0.96919 -1.12956 3.10542 -1.11124 3.07319 1.02499 -0.96788 -3.11010 1.13514 1.13489 -1.00733 -3.04528 -3.11430 1.02666 -1.01129 0.97564 -1.12647 3.11541 3.11381 1.01170 -1.02961 -1.13162 3.04945 1.00815 0.95897 3.09778 -1.14131 3.09850 -1.04588 0.99822 -1.14485 0.99395 3.03805 -0.96041 -3.09840 1.14003 1.14291 -0.99507 -3.03983 -3.09869 1.04651 -0.99825 3.11796 -0.00674 0.01429 -3.11040 -3.12001 -0.00350 -0.01619 3.10032 -0.00157 -3.13996 3.12293 -0.01547 0.00536 3.13941 -3.11057 0.02348 -0.00841 -3.14027 3.12997 -0.00189 0.00645 3.13831 -3.12756 0.00430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000021 0.008046 0.002038 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.883558e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 2 3 4 18 10 47 7 8 9 24 7 13 14 25 26 27 11 28 29 12 30 31 11 12 32 33 34 35 36 15 37 38 16 39 40 17 41 42 17 43 44 45 46 19 20 21 48 22 49 23 50 23 51 52 1.6366 1.6302 1.8756 1.8875 1.4948 1.0412 1.5509 1.5513 1.5498 1.1118 1.5502 1.5515 1.5522 1.1124 1.1119 1.1118 1.5472 1.108 1.111 1.5474 1.1109 1.1062 1.5496 1.5479 1.1089 1.105 1.1096 1.1118 1.1051 1.5481 1.1116 1.1077 1.5468 1.1087 1.1114 1.547 1.1077 1.1101 1.547 1.1102 1.1076 1.1075 1.1102 1.4043 1.4033 1.4136 1.0944 1.4149 1.0949 1.4159 1.095 1.4144 1.095 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 2 2 2 3 3 4 1 1 10 7 7 7 8 8 9 7 7 7 13 13 14 5 5 5 6 6 26 5 5 5 11 11 28 5 5 5 12 12 30 4 4 4 11 11 12 8 8 8 10 10 33 9 9 9 10 10 35 6 6 6 15 15 37 6 6 6 16 16 39 13 13 13 17 17 41 14 14 14 17 17 43 15 15 15 16 16 45 1 1 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 18 4 18 18 10 47 47 8 9 24 9 24 24 13 14 25 14 25 25 6 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 11 12 32 12 32 32 10 33 34 33 34 34 10 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 17 43 44 43 44 44 16 45 46 45 46 46 19 20 20 21 48 48 22 49 49 23 50 50 23 51 51 22 52 52 122.1231 111.8162 106.2253 104.1503 109.1077 101.5691 115.3025 102.8235 112.4607 110.1352 112.66 108.7585 109.8067 107.4062 107.9053 112.7862 110.3668 108.714 109.8606 107.7886 107.1244 116.6874 108.1948 108.5321 108.4663 108.3367 106.1332 112.7377 109.8495 108.85 109.399 109.2059 106.6086 112.418 108.928 110.4952 109.3814 108.9782 106.4594 106.9721 114.5098 106.9047 110.9815 108.4139 108.8316 110.621 111.0527 109.5991 109.2729 109.0137 107.1982 111.2826 109.2797 110.4884 108.4514 109.4533 107.7961 112.1151 108.6343 110.4598 109.2565 109.513 106.7035 112.2882 109.6876 108.7855 110.0813 109.1607 106.6679 111.5616 110.0185 109.0907 110.2968 109.0061 106.7338 111.1954 109.2096 110.1504 109.088 110.3045 106.7792 110.8998 110.2602 109.1848 110.3594 109.1727 106.865 118.1468 117.7374 124.0821 117.4917 120.6835 121.8173 117.5397 120.1362 122.3075 120.1831 119.6366 120.1801 120.1334 119.6394 120.2258 120.563 119.7114 119.7232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 2 2 3 3 18 18 2 2 3 3 4 4 1 1 1 47 47 47 8 8 8 9 9 9 24 24 24 7 7 7 9 9 9 24 24 24 7 7 7 8 8 8 24 24 24 13 13 13 14 14 14 25 25 25 7 7 7 14 14 14 25 25 25 7 7 7 13 13 13 25 25 25 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 4 4 4 12 12 12 32 32 32 4 4 4 11 11 11 32 32 32 6 6 6 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 1 1 20 20 1 1 19 19 18 18 48 48 18 18 49 49 19 19 50 50 20 20 51 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 4 4 4 4 4 4 18 18 18 18 18 18 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 47 10 47 10 47 19 20 19 20 19 20 11 12 32 11 12 32 6 26 27 6 26 27 6 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 5 26 27 5 26 27 5 26 27 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 10 33 34 10 33 34 10 33 34 10 35 36 10 35 36 10 35 36 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 17 41 42 17 41 42 17 41 42 17 43 44 17 43 44 17 43 44 16 45 46 16 45 46 16 45 46 15 45 46 15 45 46 15 45 46 21 48 21 48 22 49 22 49 23 50 23 50 23 51 23 51 22 52 22 52 21 52 21 -14.3597 108.3928 -148.117 -25.3645 98.5423 -138.7053 -166.0245 11.9518 -32.6393 145.3371 76.9335 -105.0902 -160.4627 76.1293 -44.4906 82.0797 -41.3283 -161.9482 -177.5809 59.845 -54.9059 59.4515 -63.1227 -177.8736 -60.1285 177.2973 62.5464 -179.2922 58.4202 -57.9618 -54.6681 -176.9556 66.6623 62.4204 -59.8671 -176.2492 177.2361 55.8385 -60.774 54.0851 -67.3126 176.075 -62.6908 175.9116 59.2991 60.9233 -176.6436 -61.8529 -175.7774 -53.3444 61.4463 -58.5597 63.8733 178.664 178.178 57.3336 -59.3811 54.598 -66.2464 177.0389 -61.8049 177.3506 60.6359 -179.9877 57.2757 -59.0503 -55.0041 -177.7406 65.9334 61.8158 -60.9208 -177.2468 55.9835 177.4991 -64.2477 178.5241 -59.9603 58.2929 -65.1445 56.3711 174.6243 -55.4201 64.3224 -177.2298 65.7181 -174.5393 -56.0915 -178.2671 -58.5246 59.9232 178.9162 56.3563 -60.5031 -55.5218 -178.0818 65.0589 63.953 -58.607 -175.4663 176.7305 56.4975 -60.8604 55.5025 -64.7305 177.9116 -63.722 176.045 58.6871 -55.4477 -178.1951 65.0374 65.0365 -57.7108 -174.4783 -178.4248 58.8278 -57.9397 55.926 -64.5076 178.5245 178.4401 58.0065 -58.9614 -64.7952 174.7711 57.8032 54.9565 177.499 -65.3803 177.5446 -59.913 57.2078 -65.5781 56.9643 174.0851 -55.0533 -177.5381 65.2907 65.4522 -57.0327 -174.2039 -177.5628 59.9523 -57.2189 178.6515 -0.3719 0.8141 -178.2093 -178.7709 -0.2171 -0.9253 177.6285 -0.0834 -179.9046 178.9282 -0.893 0.3055 179.8718 -178.2146 1.3517 -0.4877 -179.9251 179.3326 -0.1048 0.3728 179.8102 -179.1909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2737999999998 AuxInfo=1/0/N:17,23,15,16,21,22,13,14,19,20,8,9,11,12,7,6,5,10,18,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:2.3,5.3,6.3,9.3,10.3,19.3,21.1,22.1/rA:52SO1O1NCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s5;s5;s4;s8s10;s9s10;s6;s6;s13;s14;s15s16;s1;s18;s18;s19;s20;s21s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6343053 0.0779438 0.0753891 -9.94070 -9.93346 -9.93296 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0.03252 0.01224 0.13606 -0.03336 0.02593 0.09138 -0.09757 0.13976 -0.05905 -0.09898 0.13327 -0.01929 -0.11818 0.64413 0.16648 0.45228 -2.26324 -0.03122 0.22683 -0.77908 -1.03858 -0.84633 0.12281 0.12008 -0.83398 0.20060 -0.23827 0.12803 0.08641 -0.52364 -0.44214 0.08214 0.43612 0.42772 0.26794 0.07950 0.12793 -0.15532 -0.03465 0.23150 -0.05140 0.08175 -0.33305 0.20787 -0.06264 -0.39990 -0.09142 -0.38550 1.04926 0.02817 0.90136 0.03517 -1.23631 0.99942 -0.54962 1.05582 -0.16270 2.02542 -1.09399 -1.98382 -0.43252 0.42050 -0.05563 0.14008 0.25497 0.09191 0.20215 0.18975 -0.34044 -0.22605 -0.39343 -0.35650 -0.17513 0.08079 -0.07697 0.17682 0.09328 -0.16972 0.00800 -0.57481 -0.23161 0.70578 -0.24000 0.47629 0.11419 0.14593 0.08206 0.53493 0.07985 -0.74460 0.46969 0.21090 0.14335 0.17573 0.09167 0.18507 -0.28114 -0.42907 2.24901 -0.47472 -1.18139 -1.03586 0.30797 -0.10569 0.62521 0.04248 -0.14175 -0.22031 1.39647 0.10717 -0.09594 2.28497 0.48325 -0.70005 1.60495 -0.15015 -0.05993 0.42074 0.06172 -0.06513 -0.11637 0.05085 -1.83178 -1.21927 0.28508 0.29225 0.13638 -0.06781 -0.03978 -0.07682 -0.00146 -0.16610 -0.08179 0.00721 0.00193 -0.14765 -0.01456 0.00853 0.00075 -0.00185 0.00105 0.02589 -0.00294 -0.01187 0.00225 0.00298 -0.00051 0.00128 0.00061 -0.00118 -0.03328 0.01125 0.00328 0.00542 -0.03129 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.5981 4.8225 1.4337 5.0666 -138.8606 -155.4487 -145.1975 24.0734 2.1728 -6.1120 7.6417 -8.9464 1.3047 24.0734 2.1728 -6.1120 100.7070 59.2475 0.0830 -21.9457 129.6374 18.3169 10.4438 16.2394 -6.4600 -18.2711 -16229.4077 -1557.2272 -971.1487 523.0224 201.9015 70.6678 38.8272 56.1120 14.7350 -3073.3490 -2914.3084 -396.5794 -4.2427 -30.1383 -2.4555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2737999999998 AuxInfo=1/0/N:17,23,15,16,21,22,13,14,19,20,8,9,11,12,7,6,5,10,18,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:2.3,5.3,6.3,9.3,10.3,19.3,21.1,22.1/rA:52SO1O1NCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s5;s5;s4;s8s10;s9s10;s6;s6;s13;s14;s15s16;s1;s18;s18;s19;s20;s21s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6080363 0.0741284 0.0715433 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 274 274 274 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 99359 LenC2= 15810 LenP2D= 47726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.08D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 271 271 271 272 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1342.31842470127 -1342.36066439245 -0.042239691180 -1342.90562953547 -0.544965143013 -1342.94177580267 -0.036146267206 -1343.10379125646 -0.162015453788 -1343.10734970198 -0.003558445515 -1343.10932679723 -0.001977095254 -1343.10968441320 -0.000357615972 -1343.10969431331 -0.000009900111 -1343.10992305505 -0.000228741733 -1343.10993145487 -0.000008399823 -1343.10992975307 0.000001701797 -1343.10993189173 -0.000002138656 -1343.10993190053 -0.000000008804 -1343.10993190298 -0.000000002452 -1343.10993190329 -0.000000000310 -1343.10993190332 -0.000000000030 -1343.10993190338 -0.000000000060 -1343.10993190 18 1.338880339154e+03 -7.357599116113e+03 2.568686109374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35318568e-01 1.89732536e+00 5.64061866e-01 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 16 8 8 7 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 -0.022100898 0.090683999 0.064763897 -0.074717313 -0.022521446 -0.163417629 0.086463120 -0.137586578 0.082418561 -0.034193648 0.022336157 0.024670129 -0.001798295 0.007646953 -0.000324563 0.001435899 0.007570354 -0.000132319 -0.000195043 -0.003620607 0.000017617 -0.003393517 -0.002250419 0.004236901 -0.006055519 -0.004933903 0.000348792 0.006246348 -0.002193740 0.001040873 0.009272869 0.006699955 0.000633626 0.003723021 -0.003669051 -0.013694124 0.003693272 -0.004841238 -0.000592860 0.001042919 -0.003078384 -0.003958163 -0.002808197 -0.004758994 0.005981058 -0.005860554 0.004098874 -0.004670832 -0.005763392 -0.003303021 -0.001320579 0.034913630 0.047047137 -0.005952278 0.002226127 -0.009128189 0.013721901 -0.012725991 -0.002350871 -0.012174040 0.004129410 -0.000889982 0.005555990 0.001066303 0.004854943 -0.004821083 0.006476454 0.009795577 -0.002133528 0.003086660 0.003233008 -0.002609509 -0.003127834 0.003088029 0.002348325 0.002194818 0.000337059 -0.002828255 -0.002190158 0.000325006 0.002796886 -0.001249853 0.000210837 0.001299506 0.000647186 0.000570612 -0.002765557 0.000871346 0.003406053 -0.000091373 0.001309595 -0.000657964 -0.000066399 -0.002600754 -0.004720124 0.004970389 0.001759877 -0.000518503 -0.001027553 -0.001366900 -0.003783003 -0.000411571 -0.000205717 -0.000085783 0.005051044 -0.000455412 0.002744064 0.004620416 -0.001211060 0.003359942 0.000280668 -0.000301395 -0.001457516 0.000735544 0.001876948 0.000695351 -0.001671413 -0.000556208 0.001154598 0.003034719 -0.000936037 -0.000983179 0.001389558 0.000984260 -0.000369272 -0.001975174 0.001464949 -0.001658812 -0.000229359 -0.001619858 0.000733958 -0.000939585 -0.001408229 -0.001073073 -0.000469985 0.000551878 0.001897386 0.001345224 0.008226903 -0.003900044 -0.003134123 -0.000967174 -0.001328784 -0.000140904 0.000075745 -0.001741691 0.000900459 0.002514218 0.000190344 0.003024809 -0.000556233 0.002110580 -0.003329351 0.002111434 0.002613395 -0.000304785 0.163417629 0.023585757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1343.18165533232 -1343.18169984679 -0.000044514471 -1343.18166714773 0.000032699060 -1343.18169932575 -0.000032178021 -1343.18220970214 -0.000510376392 -1343.18221505083 -0.000005348695 -1343.18220948215 0.000005568679 -1343.18221526000 -0.000005777847 -1343.18221554695 -0.000000286953 -1343.18221554816 -0.000000001208 -1343.18221554875 -0.000000000593 -1343.18221554887 -0.000000000118 -1343.18221554888 -0.000000000011 -1343.18221555 13 1.337125344133e+03 -7.245753204811e+03 2.514162100550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.296406 -18.762496 -18.761502 -14.031202 -9.961606 -9.942847 -9.937577 -9.936873 -9.933300 -9.933193 -9.932679 -9.899783 -9.897537 -9.894444 -9.892196 -9.891612 -9.890232 -9.885781 -9.884947 -9.884484 -9.884156 -9.883875 -9.883401 -7.887457 -5.907289 -5.905763 -5.904520 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13.861665 29.758652 57.407746 57.421791 57.412180 57.416245 57.406059 57.416824 57.411017 57.399081 57.409533 57.411820 57.395152 57.372250 57.372543 57.387640 57.389467 57.388169 57.390475 57.378690 57.382755 80.071650 105.855338 105.852792 495.431295 1.337125344133D+03 PT8772.600S 2018-04-21T12:21:51.000+02:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74090 1.22758 0.97495 1.00608 1.15373 0.39079 1.79951 1.80038 1.79936 0.20822 0.20789 0.20776 0.74593 0.75480 0.74374 0.39958 0.41924 0.30250 1.13251 0.85908 0.95424 1.02415 1.17676 1.22461 1.01695 0.41364 0.45832 0.29752 1.13253 0.85906 0.95597 1.02068 1.18804 1.06228 1.16348 0.42735 0.33935 0.41937 1.15931 0.83094 0.81125 0.85704 0.98617 1.10235 0.97964 0.26719 0.40502 0.28488 1.17431 0.81408 0.72137 0.55181 0.86919 0.87600 0.87499 -0.02185 0.02392 0.04427 1.17432 0.81408 0.72160 0.55247 0.86878 0.87706 0.87268 -0.00841 0.03373 0.03601 1.17429 0.81406 0.71906 0.69971 0.87539 0.87801 0.91062 0.12508 0.15259 0.21099 1.17428 0.81416 0.72122 0.64219 0.87193 0.88475 0.90915 0.10364 0.15130 0.21725 1.17427 0.81418 0.72137 0.63320 0.88424 0.90212 0.88229 0.13000 0.19119 0.14748 1.17441 0.81411 0.73142 0.55272 0.79807 0.87067 0.89853 -0.01088 0.05822 0.09506 1.17428 0.81414 0.72238 0.63423 0.89329 0.89841 0.87311 0.13121 0.17583 0.14104 1.17427 0.81414 0.72086 0.64053 0.87172 0.88050 0.91860 0.07198 0.14356 0.21076 1.17428 0.81419 0.72285 0.62454 0.88779 0.89732 0.87990 0.13071 0.17432 0.15227 1.17428 0.81418 0.72218 0.63457 0.87601 0.88269 0.90532 0.10056 0.15267 0.20941 1.17428 0.81423 0.72281 0.62163 0.87105 0.88638 0.90579 0.08418 0.15832 0.17487 1.17428 0.81423 0.72276 0.61987 0.88659 0.89352 0.88283 0.12708 0.14850 0.14237 1.17429 0.81427 0.72429 0.61282 0.88743 0.89572 0.87853 0.14447 0.14818 0.10922 1.17423 0.81389 0.75239 0.50680 0.87344 0.86819 0.93397 0.08385 0.02436 0.00013 1.17438 0.81403 0.75666 0.52995 0.83957 0.88237 0.89664 0.06855 0.11923 0.16280 1.17437 0.81403 0.75502 0.54097 0.86710 0.85957 0.89398 0.18202 0.02973 0.15431 1.17439 0.81413 0.75777 0.50905 0.86222 0.86219 0.89687 0.16915 0.04367 0.11465 1.17438 0.81413 0.75718 0.51186 0.84651 0.87409 0.90118 0.06375 0.12262 0.13930 1.17442 0.81413 0.76030 0.52165 0.85377 0.87989 0.87707 0.15260 0.16186 0.02663 0.51508 0.28339 0.51528 0.28427 0.51557 0.28131 0.51565 0.28214 0.51600 0.27847 0.51470 0.28062 0.51466 0.28129 0.51614 0.27718 0.51155 0.26773 0.51356 0.26270 0.51449 0.29359 0.51450 0.29405 0.50694 0.22670 0.51510 0.28779 0.51808 0.28352 0.51710 0.28290 0.51511 0.28925 0.51643 0.28593 0.51476 0.28963 0.51489 0.28902 0.51654 0.28647 0.51654 0.28345 0.51477 0.29399 0.48504 0.18824 0.51015 0.21568 0.50826 0.20831 0.51703 0.23970 0.51717 0.23946 0.51714 0.24196 Mulliken charges: 1 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 S O O N 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 1.117063 -0.557766 -0.568111 -0.683785 0.071899 0.057680 -0.559810 -0.489849 -0.480336 0.017661 -0.457939 -0.446923 -0.458185 -0.471883 -0.413550 -0.412021 -0.389208 -0.031257 -0.244171 -0.271103 -0.204095 -0.205013 -0.222317 0.201522 0.200454 0.203121 0.202207 0.205529 0.204681 0.204053 0.206676 0.220724 0.223740 0.191917 0.191451 0.266359 0.197116 0.198401 0.199999 0.195640 0.197639 0.195616 0.196090 0.196984 0.200009 0.191245 0.326716 0.274169 0.283429 0.243272 0.243361 0.240898 0.00000 -9.94285 -9.93758 -9.93687 -9.93330 -9.93319 -9.93268 -9.89978 -9.89754 -9.89444 -9.89220 -9.89161 -9.89023 -9.88578 -9.88495 -9.88448 -9.88416 -9.88387 -9.88340 -7.88746 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1.17429 0.81415 0.72113 0.64512 0.86572 0.87805 0.91871 0.08292 0.15644 0.17566 1.17430 0.81421 0.72180 0.63758 0.88431 0.89089 0.87924 0.13381 0.16366 0.16127 1.17431 0.81418 0.72126 0.64296 0.86891 0.87889 0.90467 0.08855 0.15318 0.20798 1.17431 0.81424 0.72231 0.63052 0.86334 0.88217 0.90588 0.08005 0.15559 0.17764 1.17430 0.81424 0.72225 0.62917 0.88291 0.88741 0.88155 0.12758 0.13396 0.15135 1.17431 0.81428 0.72380 0.62090 0.88360 0.88418 0.88279 0.14261 0.12552 0.13153 1.17447 0.81391 0.75444 0.55914 0.83067 0.81047 0.92472 0.07037 0.05960 -0.00359 1.17440 0.81407 0.75757 0.53778 0.84001 0.87300 0.89767 0.05468 0.13375 0.15984 1.17439 0.81407 0.75594 0.54744 0.87327 0.84561 0.89338 0.18164 0.04344 0.14020 1.17443 0.81416 0.75844 0.52040 0.86244 0.84649 0.89169 0.16289 0.05941 0.11457 1.17442 0.81416 0.75790 0.52222 0.84435 0.85825 0.89839 0.05819 0.13594 0.14027 1.17444 0.81417 0.75963 0.52645 0.85959 0.86600 0.87039 0.15157 0.16617 0.02969 0.51730 0.27323 0.51739 0.27728 0.51307 0.29134 0.51311 0.28979 0.51452 0.27907 0.51279 0.28855 0.51241 0.28564 0.51577 0.27191 0.51439 0.24823 0.51297 0.26272 0.51289 0.29264 0.51199 0.30852 0.50965 0.23782 0.51283 0.29633 0.51696 0.28043 0.51529 0.28763 0.51295 0.29798 0.51510 0.28834 0.51337 0.29590 0.51346 0.29439 0.51520 0.28869 0.51537 0.28567 0.51334 0.29919 0.48999 0.21184 0.50792 0.21264 0.50591 0.20250 0.51400 0.24515 0.51408 0.24492 0.51452 0.24823 Mulliken charges: 1 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 S O O N 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 0.928666 -0.537174 -0.540780 -0.533498 0.046725 0.042292 -0.532701 -0.472773 -0.477881 -0.071868 -0.419971 -0.432185 -0.461080 -0.454889 -0.406043 -0.404721 -0.383519 0.005786 -0.242774 -0.269381 -0.204923 -0.204099 -0.218090 0.209467 0.205332 0.195582 0.197097 0.206405 0.198660 0.201955 0.212322 0.237382 0.224313 0.194471 0.179492 0.252524 0.190839 0.202619 0.197078 0.189074 0.196558 0.190728 0.192146 0.196105 0.198959 0.187464 0.298174 0.279438 0.291589 0.240856 0.241001 0.237251 0.00000 -3.31819954e-01 1.91801413e+00 5.27191710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8434 4.8751 1.3400 5.1258 -136.3608 -156.2442 -146.6799 25.1375 1.5497 -6.5621 10.0675 -9.8159 -0.2516 25.1375 1.5497 -6.5621 110.2680 57.2745 -0.8400 -27.0557 138.1907 15.3911 3.6643 18.0783 -6.5667 -21.4071 -16871.5202 -1662.4285 -976.1879 581.0323 207.2282 29.8400 42.1267 47.7580 16.5445 -3249.5816 -3059.2368 -410.1819 -27.1510 -37.6170 -8.4191 0 -1343.1822155 4.754E-9 4.59E-5 7.4849116,-7.2978825,-0.1870292,18.6891491,1.1521588,-4.8787485 C01 [X(C19H29N1O2S1)] -0.33182 1.9180141 0.5271917 @ -0.000137055 -0.000145495 0.000004171 -0.000005954 0.000020476 -0.000045301 -0.000000354 -0.000031259 0.000009256 0.000025323 -0.000045434 0.000028272 0.000004360 0.000015965 0.000057251 -0.000045967 0.000079674 -0.000092405 0.000000589 0.000005550 -0.000009136 -0.000014592 -0.000022947 -0.000049361 0.000014419 -0.000040255 -0.000033532 0.000063440 0.000016998 0.000006396 -0.000052224 -0.000045431 -0.000010402 -0.000057739 0.000023978 0.000041892 -0.000014744 -0.000038907 0.000041483 0.000031704 -0.000021858 0.000047169 0.000000886 0.000034964 -0.000018892 0.000013081 -0.000006587 0.000036745 0.000058494 -0.000017741 0.000004350 0.000275641 0.000307841 -0.000020251 -0.000097751 -0.000094789 -0.000014770 -0.000060019 -0.000109765 0.000000975 0.000021119 0.000044121 -0.000015890 0.000019939 0.000026769 0.000002092 -0.000019035 -0.000033383 0.000009229 -0.000014794 -0.000030699 -0.000014782 -0.000002101 -0.000006215 0.000029785 0.000003959 0.000000917 0.000020367 0.000008386 -0.000014785 -0.000000025 0.000018770 0.000008073 0.000022457 0.000001637 -0.000002010 0.000033346 -0.000000591 0.000013012 0.000009578 -0.000010687 0.000027755 -0.000011096 -0.000022387 0.000023391 -0.000015142 0.000015047 -0.000003780 0.000001547 0.000016590 -0.000004491 -0.000010725 0.000004714 -0.000016558 -0.000032901 -0.000005897 -0.000004398 -0.000000839 0.000015948 -0.000003149 -0.000002605 0.000017149 0.000005581 0.000005507 -0.000014634 0.000005803 0.000005597 -0.000008298 0.000011607 -0.000016734 -0.000001376 -0.000000171 -0.000016264 -0.000000891 -0.000009884 0.000005529 -0.000012629 0.000025710 0.000004089 -0.000020044 0.000015138 -0.000003706 -0.000017196 0.000013735 -0.000007717 -0.000006207 -0.000001877 -0.000000337 -0.000005493 -0.000003969 0.000006335 0.000009898 0.000008011 -0.000003996 0.000003341 0.000024824 -0.000000478 -0.000002034 -0.000007462 -0.000008801 0.000006230 0.000007112 0.000014993 0.000000029 -0.000003703 0.000007677 306.2737999999998 AuxInfo=1/0/N:17,23,15,16,21,22,13,14,19,20,8,9,11,12,7,6,5,10,18,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:2.3,5.3,6.3,9.3,10.3,19.3,21.1,22.1/rA:52SO1O1NCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s5;s5;s4;s8s10;s9s10;s6;s6;s13;s14;s15s16;s1;s18;s18;s19;s20;s21s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000297732 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H29NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2737999999998 0 1 AuxInfo=1/0/N:17,23,15,16,21,22,13,14,19,20,8,9,11,12,7,6,5,10,18,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:2.3,5.3,6.3,9.3,10.3,19.3,21.1,22.1/rA:52SO1O1NCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s5;s5;s4;s8s10;s9s10;s6;s6;s13;s14;s15s16;s1;s18;s18;s19;s20;s21s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8951.inp" -scrdir="/scratch/" chk=000297732-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297732 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000610 0.000136 0.111333 0.023675 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.013492e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2051.2835370460 296 680 296 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C19H29NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2737999999998 AuxInfo=1/0/N:17,23,15,16,21,22,13,14,19,20,8,9,11,12,7,6,5,10,18,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:2.3,5.3,6.3,9.3,10.3,19.3,21.1,22.1/rA:52SO1O1NCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s5;s5;s4;s8s10;s9s10;s6;s6;s13;s14;s15s16;s1;s18;s18;s19;s20;s21s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s4;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6080364 0.0741284 0.0715433 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 99359 LenC2= 15810 LenP2D= 47726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.08D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 269 270 271 271 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1342.35389932810 -1341.99780699767 0.356092330434 -1342.32210930312 -0.324302305448 -1341.87711387314 0.444995429979 -1343.11917728159 -1.242063408456 -1342.93891677536 0.180260506239 -1343.16267588566 -0.223759110301 -1343.17873234596 -0.016056460300 -1343.18158718261 -0.002854836651 -1343.18180844550 -0.000221262888 -1343.18182669962 -0.000018254126 -1343.18182878028 -0.000002080659 -1343.18182727974 0.000001500536 -1343.18182596230 0.000001317449 -1343.18183450639 -0.000008544098 -1343.18183583221 -0.000001325820 -1343.18183594231 -0.000000110098 -1343.18183594543 -0.000000003120 -1343.18183594568 -0.000000000252 -1343.18183594579 -0.000000000107 -1343.18183594576 0.000000000033 -1343.18183595 21 1.337126998087e+03 -7.245755108097e+03 2.514162737018e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 939524096 MDV= 939343099 LenX= 939343099 LenY= 939255042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523276 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 3.45D+02 7.01D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.61D+02 2.71D+00. 156 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 4.29D-01 8.29D-02. 156 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.20D-04 8.98D-04. 79 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 2.27D-08 1.73D-05. 6 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 2.27D-12 1.15D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 1.37D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 712 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.883 18.062 218.930 -13.318 11.390 197.320 420.793 12.166 427.662 -42.312 40.673 433.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7093.400S 2018-04-21T12:51:40.000+02:00 -88.29639 -18.76248 -18.76149 -14.03119 -9.96162 -9.94284 -9.93758 -9.93688 -9.93330 -9.93319 -9.93268 -9.89978 -9.89753 -9.89445 -9.89217 -9.89161 -9.89023 -9.88577 -9.88492 -9.88446 -9.88414 -9.88383 -9.88338 -7.88744 -5.90728 -5.90575 -5.90451 -0.97047 -0.87635 -0.83379 -0.80756 -0.75773 -0.74286 -0.71752 -0.70407 -0.69405 -0.67212 -0.66162 -0.65904 -0.62863 -0.59286 -0.57466 -0.55548 -0.55116 -0.54326 -0.53647 -0.51421 -0.49938 -0.49373 -0.48501 -0.45779 -0.44679 -0.43533 -0.42987 -0.41714 -0.41437 -0.40538 -0.40283 -0.40008 -0.39284 -0.38556 -0.38318 -0.37956 -0.36889 -0.36052 -0.35754 -0.35009 -0.34291 -0.33425 -0.33153 -0.33078 -0.32433 -0.31824 -0.31439 -0.30377 -0.29684 -0.29115 -0.28488 -0.28344 -0.27481 -0.26878 -0.26114 -0.25754 -0.25702 -0.25245 -0.24817 -0.24549 -0.24188 -0.23821 -0.23490 -0.21322 -0.08557 -0.07743 -0.06320 -0.01664 -0.00230 0.01331 0.06371 0.07623 0.08197 0.08634 0.09246 0.09763 0.10018 0.10146 0.10767 0.10944 0.11465 0.11489 0.11713 0.12406 0.12564 0.13345 0.13708 0.14153 0.14398 0.14815 0.15340 0.15925 0.16351 0.16557 0.16791 0.17527 0.18286 0.18615 0.19121 0.19612 0.19673 0.19962 0.20265 0.20350 0.20801 0.20967 0.21386 0.21856 0.22298 0.22622 0.22671 0.23177 0.23472 0.24167 0.25009 0.25385 0.25885 0.25919 0.26791 0.27622 0.28849 0.29061 0.29824 0.30106 0.30885 0.31260 0.31496 0.31932 0.32494 0.32929 0.33122 0.33799 0.33905 0.35009 0.36136 0.36341 0.36839 0.37006 0.37522 0.38099 0.38215 0.38518 0.38792 0.39096 0.39789 0.40068 0.40358 0.41329 0.43105 0.43410 0.44459 0.44844 0.45244 0.45547 0.47210 0.47585 0.47905 0.48571 0.48866 0.49969 0.50740 0.51484 0.52063 0.53508 0.54223 0.54696 0.55767 0.57292 0.57530 0.58693 0.59450 0.60350 0.61203 0.63369 0.63598 0.64745 0.66099 0.67640 0.69508 0.71448 0.71711 0.72641 0.74002 0.75869 0.77138 0.77488 0.79482 0.81051 0.83488 0.83908 0.85010 0.86278 0.86397 0.88705 0.90458 0.92521 0.93349 0.93526 0.95466 0.96302 0.96969 0.97496 0.97799 0.99279 1.00772 1.01216 1.02151 1.02475 1.04129 1.04880 1.05775 1.07372 1.09777 1.10842 1.11629 1.11980 1.13907 1.14568 1.14913 1.15688 1.17310 1.18307 1.19144 1.20837 1.21278 1.21641 1.23172 1.24324 1.25814 1.27041 1.29361 1.31439 1.33015 1.39589 1.41605 1.42678 1.45728 1.46535 1.46770 1.51422 1.57685 1.61281 5.07740 5.09259 5.16612 7.41791 22.25684 22.45073 22.50762 22.50891 22.53080 22.57521 22.61003 22.61145 22.61311 22.61879 22.64843 22.66529 22.67679 22.67988 22.69332 22.70448 22.71237 22.72153 22.74789 31.48037 41.43536 41.45091 191.66231 1-A. Mulliken charges: 1 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 S O O N 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 0.929342 -0.537295 -0.540885 -0.533582 0.046973 0.042935 -0.532871 -0.472658 -0.478264 -0.072097 -0.420115 -0.431740 -0.460936 -0.455021 -0.406052 -0.404715 -0.383306 0.005801 -0.242972 -0.269601 -0.204830 -0.204047 -0.218121 0.209407 0.205217 0.195562 0.197086 0.206378 0.198609 0.202014 0.212386 0.237427 0.224346 0.194517 0.179402 0.252447 0.190718 0.202499 0.197096 0.189047 0.196567 0.190678 0.192060 0.196049 0.198897 0.187362 0.298182 0.279454 0.291605 0.240817 0.240986 0.237240 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O N C C C C C C C C C C C C C C C C C C C 0.929342 -0.537295 -0.540885 -0.235399 0.256380 0.248152 -0.140223 -0.067672 -0.063864 0.165330 -0.001251 0.000110 -0.067719 -0.068879 -0.018806 -0.016606 0.002954 0.005801 0.036482 0.022004 0.035987 0.036939 0.019119 0.00000 3.01517715e-01 -1.79469777e+00 8.69023736e-01 3.02883440e+02 1.80624561e+01 2.18929630e+02 -1.33175894e+01 1.13904799e+01 1.97320182e+02 -33.2147 -21.7680 -19.5754 -0.0013 0.0004 0.0011 6.6772 8.6985 17.8438 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.3605 -18.7536 16.3963 26.3244 36.8637 52.6161 68.8333 101.7027 126.8337 142.4313 154.1906 167.8474 199.6838 211.0428 214.8725 220.1194 245.9557 263.9037 267.3202 286.6892 314.3620 341.7273 370.8720 393.2525 403.3516 407.8529 419.1080 429.4222 434.0469 443.1041 461.2053 478.5444 495.3546 516.3642 548.1781 598.7977 602.1426 656.2201 691.1480 755.7205 761.1367 775.1972 782.2548 785.8694 795.7914 804.6627 830.2475 840.9522 849.6213 874.3247 886.9249 898.5081 906.2708 921.4015 932.6519 933.9039 945.3608 953.4173 967.4742 978.7082 983.2714 1004.6375 1009.5057 1021.4878 1040.0774 1047.3034 1049.6220 1052.1320 1053.8725 1061.2480 1075.9633 1079.4772 1092.2449 1103.1419 1110.4383 1115.2092 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