Gaussian 09 GINC-KIMIK2023 CBGUSER 000292122 EM64L-G09RevD.01 10-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 292.3581999999998 0 1 AuxInfo=1/0/N:12,13,14,15,16,17,18,19,10,11,8,9,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/rA:41SSSNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s2;s1s3;s6;s7;s4s6;s5s7;s8;s8;s9;s9;s4s12;s4s13;s5s14;s5s15;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5565.inp" -scrdir="/scratch/" chk=000292122.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 000292122 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 32 32 32 14 14 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 31.9720718 31.9720718 31.9720718 14.0030740 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 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 2 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 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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 6 7 3 6 7 10 16 17 11 18 19 8 10 9 11 12 13 20 14 15 21 22 23 24 25 16 26 27 17 28 29 18 30 31 19 32 33 34 35 36 37 38 39 40 41 1.8343 1.8343 2.061 1.8177 1.8177 1.5007 1.5019 1.502 1.5007 1.5019 1.502 1.5413 1.5373 1.5413 1.5373 1.5485 1.5481 1.1128 1.5485 1.5481 1.1128 1.1136 1.1131 1.1136 1.1131 1.548 1.1045 1.1037 1.5475 1.1042 1.1042 1.548 1.1045 1.1037 1.5475 1.1042 1.1042 1.1091 1.1085 1.1084 1.109 1.1091 1.1085 1.1084 1.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 2 10 10 16 11 11 18 1 1 1 2 2 8 1 1 1 3 3 9 6 6 6 12 12 13 7 7 7 14 14 15 4 4 4 6 6 22 5 5 5 7 7 24 8 8 8 16 16 26 8 8 8 17 17 28 9 9 9 18 18 30 9 9 9 19 19 32 4 4 4 12 12 34 4 4 4 13 13 36 5 5 5 14 14 38 5 5 5 15 15 40 1 2 3 4 4 4 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 18 18 18 19 19 19 19 19 19 7 6 7 16 17 17 18 19 19 2 8 10 8 10 10 3 9 11 9 11 11 12 13 20 13 20 20 14 15 21 15 21 21 6 22 23 22 23 23 7 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 18 30 31 30 31 31 19 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 105.264 97.7943 97.7992 108.8923 108.782 108.9636 108.8925 108.7819 108.9636 108.1148 108.3124 110.2259 107.7137 112.2572 110.0948 108.1213 108.3177 110.219 107.7113 112.2554 110.0944 108.5084 108.83 111.2699 107.5138 110.4445 110.173 108.5092 108.8297 111.2696 107.5136 110.4448 110.1727 110.9218 108.1019 108.1071 112.1876 112.2149 105.0175 110.9219 108.102 108.1077 112.1883 112.2145 105.0164 108.8196 109.5739 111.6562 110.5491 110.9836 105.2253 108.9123 111.3329 109.6127 110.9705 110.615 105.3648 108.8196 109.5736 111.6568 110.549 110.984 105.2246 108.9123 111.3322 109.6129 110.9706 110.6151 105.3649 111.6609 108.3427 108.1555 110.9918 110.9755 106.5186 111.6074 108.2006 108.3009 111.0207 110.9902 106.5273 111.6609 108.3427 108.1554 110.9921 110.9756 106.5184 111.6074 108.2005 108.3009 111.0207 110.9904 106.5273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 6 3 3 3 2 2 2 16 16 16 17 17 17 10 10 10 17 17 17 10 10 10 16 16 16 18 18 18 19 19 19 11 11 11 19 19 19 11 11 11 18 18 18 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 8 8 8 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 9 9 9 6 6 6 13 13 13 20 20 20 6 6 6 12 12 12 20 20 20 7 7 7 15 15 15 21 21 21 7 7 7 14 14 14 21 21 21 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 1 1 1 1 1 1 2 2 2 2 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 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 6 6 6 7 7 7 3 6 6 6 7 7 7 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 2 8 10 3 9 11 7 1 8 10 1 9 11 6 22 23 6 22 23 12 34 35 12 34 35 13 36 37 13 36 37 7 24 25 7 24 25 14 38 39 14 38 39 15 40 41 15 40 41 12 13 20 12 13 20 12 13 20 4 22 23 4 22 23 4 22 23 14 15 21 14 15 21 14 15 21 5 24 25 5 24 25 5 24 25 16 26 27 16 26 27 16 26 27 17 28 29 17 28 29 17 28 29 18 30 31 18 30 31 18 30 31 19 32 33 19 32 33 19 32 33 4 34 35 4 34 35 4 34 35 4 36 37 4 36 37 4 36 37 5 38 39 5 38 39 5 38 39 5 40 41 5 40 41 5 40 41 16.7456 133.1992 -106.2952 16.6864 133.1435 -106.3521 45.9483 -38.3695 -155.2111 83.4279 -38.3339 -155.1839 83.4583 -58.527 178.0842 64.8994 60.1044 -63.2845 -176.4692 60.5799 -61.9515 -177.0364 -57.9374 179.5311 64.4462 -59.7695 177.794 62.697 58.817 -63.6195 -178.7165 -58.5257 178.0845 64.9006 60.1057 -63.2841 -176.468 60.5817 -61.9501 -177.0348 -57.9357 179.5326 64.4479 -59.768 177.7956 62.6987 58.8187 -63.6177 -178.7146 179.7916 63.0831 -58.5003 -63.4957 179.7958 58.2124 59.2044 -57.5041 -179.0875 -120.6758 0.3322 118.2907 118.7392 -120.2528 -2.2943 -1.2469 119.7611 -122.2805 179.7872 63.0787 -58.504 -63.4909 179.8006 58.2179 59.2052 -57.5033 -179.0859 -120.68 0.3286 118.286 118.7326 -120.2588 -2.3014 -1.249 119.7596 -122.283 -56.9073 -177.8888 65.9386 60.6444 -60.3371 -176.5097 -179.1195 59.899 -56.2735 57.5282 -65.1517 178.6719 -59.8143 177.5059 61.3294 179.7778 57.098 -59.0785 -56.9054 -177.8867 65.9415 60.6462 -60.335 -176.5069 -179.118 59.9008 -56.2711 57.5303 -65.1493 178.6744 -59.8128 177.5076 61.3313 179.7792 57.0996 -59.0767 -1.9737 119.0286 -122.7259 118.4077 -120.5901 -2.3446 -125.2231 -4.2209 114.0247 0.4791 121.2834 -120.4321 123.3766 -115.8191 2.4654 -120.0497 0.7546 119.039 -1.9767 119.0258 -122.7288 118.4042 -120.5933 -2.3478 -125.2272 -4.2247 114.0208 0.4763 121.2805 -120.435 123.373 -115.8228 2.4617 -120.0529 0.7513 119.0358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 14535 NPrTT= 69840 LenC2= 12977 LenP2D= 39797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.74D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00259 0.00445 0.00570 0.00574 0.00594 0.00716 0.02101 0.02144 0.02162 0.02225 0.02298 0.02640 0.02948 0.03425 0.03494 0.03628 0.03643 0.04281 0.04402 0.04459 0.04481 0.04524 0.04558 0.04595 0.04889 0.04892 0.04996 0.05182 0.05210 0.05577 0.05578 0.05591 0.05600 0.06335 0.06446 0.07368 0.07443 0.07520 0.07542 0.07558 0.07636 0.07663 0.07686 0.07687 0.07841 0.07997 0.08029 0.08597 0.08662 0.08664 0.08737 0.08844 0.09048 0.09063 0.09107 0.09133 0.09155 0.09180 0.09201 0.10444 0.10963 0.11043 0.11494 0.13110 0.13124 0.13204 0.13798 0.15123 0.17746 0.17991 0.18194 0.18777 0.22636 0.23810 0.24150 0.24291 0.24758 0.24862 0.24866 0.25410 0.26114 0.26245 0.26708 0.26750 0.26841 0.27498 0.28183 0.29765 0.30574 0.30811 0.30837 0.30850 0.30924 0.31283 0.32225 0.32279 0.32286 0.32308 0.32310 0.32629 0.32697 0.32702 0.32712 0.32721 0.32755 0.32757 0.32765 0.32802 0.33185 0.33186 0.33219 0.33221 0.33245 0.33268 0.33273 0.33672 RFO step: Lambda=-3.62650960D-07. 1 2 3 0.00201885 0.00000229 0.00000000 0.00000195 0.00000111 0.00000111 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 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 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 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2.80674 2.82343 2.82689 2.94339 2.98184 2.94337 2.98179 2.94553 2.94215 2.08460 2.94557 2.94220 2.08461 2.08351 2.08462 2.08351 2.08462 2.97076 2.09140 2.08988 2.97095 2.08838 2.09056 2.97080 2.09140 2.08988 2.97097 2.08838 2.09056 2.08671 2.08768 2.08783 2.08708 2.08671 2.08768 2.08783 2.08708 1.78605 1.60300 1.60266 1.92053 1.91348 1.91363 1.92059 1.91349 1.91362 1.87982 1.90661 1.94344 1.88147 1.96555 1.88547 1.87961 1.90648 1.94355 1.88162 1.96564 1.88547 1.90861 1.90346 1.90905 1.88296 1.93376 1.92559 1.90855 1.90347 1.90909 1.88301 1.93373 1.92557 1.93873 1.89325 1.90789 1.91428 1.91930 1.88953 1.93874 1.89319 1.90797 1.91423 1.91933 1.88951 1.88833 1.88807 1.93597 1.94546 1.93512 1.87081 1.88890 1.92356 1.89224 1.94354 1.94286 1.87235 1.88831 1.88814 1.93593 1.94550 1.93509 1.87080 1.88890 1.92359 1.89221 1.94352 1.94288 1.87236 1.93687 1.87910 1.88815 1.93355 1.94089 1.88300 1.93753 1.88103 1.88380 1.94199 1.93808 1.87884 1.93688 1.87912 1.88813 1.93355 1.94090 1.88300 1.93752 1.88107 1.88382 1.94196 1.93809 1.87882 0.38633 2.42537 -1.77674 0.38856 2.42758 -1.77455 0.99748 -0.84996 -2.90532 1.29965 -0.85130 -2.90647 1.29836 -1.00388 -3.10909 1.11719 1.10213 -1.00308 -3.05999 1.10929 -1.00945 -3.04019 -0.99664 -3.11537 1.13707 -1.01809 3.13430 1.10969 1.09211 -1.03868 -3.06330 -1.00398 -3.10909 1.11719 1.10207 -1.00305 -3.05995 1.10904 -1.00970 -3.04044 -0.99693 -3.11567 1.13677 -1.01820 3.13421 1.10958 1.09206 -1.03871 -3.06334 -3.09681 1.13108 -0.97625 -1.05882 -3.11412 1.06174 1.06973 -0.98557 -3.09290 -2.17252 -0.07977 1.99629 1.99699 -2.19345 -0.11739 -0.07889 2.01385 -2.19327 -3.09680 1.13106 -0.97628 -1.05905 -3.11438 1.06147 1.06969 -0.98564 -3.09297 -2.17226 -0.07962 1.99641 1.99738 -2.19317 -0.11713 -0.07874 2.01391 -2.19325 -0.97129 -3.08120 1.15481 1.09681 -1.01310 -3.06027 -3.07685 1.09643 -0.95075 1.06571 -1.06345 -3.10795 -1.00569 -3.13485 1.10384 -3.12031 1.03372 -1.01078 -0.97155 -3.08154 1.15446 1.09656 -1.01342 -3.06060 -3.07711 1.09609 -0.95110 1.06560 -1.06355 -3.10805 -1.00577 -3.13492 1.10377 -3.12037 1.03366 -1.01083 -0.09356 1.99289 -2.19629 1.98031 -2.21643 -0.12243 -2.22018 -0.13372 1.96027 -0.06392 2.03097 -2.15971 2.05293 -2.13536 -0.04286 -2.14171 -0.04682 2.04568 -0.09318 1.99329 -2.19590 1.98078 -2.21593 -0.12193 -2.21972 -0.13324 1.96075 -0.06374 2.03118 -2.15955 2.05313 -2.13514 -0.04268 -2.14151 -0.04659 2.04586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000023 0.009830 0.002019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.933889e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 6 7 3 6 7 10 16 17 11 18 19 8 10 9 11 12 13 20 14 15 21 22 23 24 25 16 26 27 17 28 29 18 30 31 19 32 33 34 35 36 37 38 39 40 41 1.9314 1.9314 2.2664 1.9146 1.9145 1.4853 1.494 1.4958 1.4853 1.4939 1.4958 1.5573 1.578 1.5573 1.578 1.5588 1.5569 1.1031 1.5588 1.557 1.1031 1.1025 1.1031 1.1025 1.1031 1.5721 1.1067 1.1059 1.5722 1.1051 1.1063 1.5722 1.1067 1.1059 1.5722 1.1051 1.1063 1.1042 1.1048 1.1049 1.1044 1.1042 1.1048 1.1049 1.1044 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 3 2 10 10 16 11 11 18 1 1 1 2 2 8 1 1 1 3 3 9 6 6 6 12 12 13 7 7 7 14 14 15 4 4 4 6 6 22 5 5 5 7 7 24 8 8 8 16 16 26 8 8 8 17 17 28 9 9 9 18 18 30 9 9 9 19 19 32 4 4 4 12 12 34 4 4 4 13 13 36 5 5 5 14 14 38 5 5 5 15 15 40 1 2 3 4 4 4 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 18 18 18 19 19 19 19 19 19 7 6 7 16 17 17 18 19 19 2 8 10 8 10 10 3 9 11 9 11 11 12 13 20 13 20 20 14 15 21 15 21 21 6 22 23 22 23 23 7 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 18 30 31 30 31 31 19 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 102.3369 91.8255 91.8081 110.0377 109.6504 109.6442 110.041 109.6506 109.6435 107.7055 109.2294 111.3536 107.817 112.6069 108.0331 107.6937 109.2238 111.3606 107.8225 112.6116 108.0331 109.3558 109.0759 109.3979 107.8787 110.783 110.3145 109.3493 109.0794 109.4004 107.8818 110.7809 110.314 111.0776 108.4863 109.3028 109.6893 109.9675 108.257 111.0782 108.4851 109.304 109.6887 109.9681 108.2565 108.1917 108.1922 110.9136 111.467 110.8741 107.1876 108.2251 110.2195 108.4081 111.3605 111.3203 107.2738 108.1901 108.1953 110.9108 111.4696 110.8727 107.1876 108.2263 110.2206 108.4076 111.3587 111.3207 107.2735 110.9733 107.6706 108.1849 110.7905 111.2031 107.8776 111.0119 107.7929 107.9267 111.2692 111.0379 107.6439 110.9746 107.6711 108.1846 110.7894 111.2032 107.8772 111.0101 107.7941 107.9289 111.2679 111.0387 107.6429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 6 6 3 3 3 2 2 2 16 16 16 17 17 17 10 10 10 17 17 17 10 10 10 16 16 16 18 18 18 19 19 19 11 11 11 19 19 19 11 11 11 18 18 18 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 8 8 8 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 9 9 9 6 6 6 13 13 13 20 20 20 6 6 6 12 12 12 20 20 20 7 7 7 15 15 15 21 21 21 7 7 7 14 14 14 21 21 21 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 9 9 9 32 32 32 33 33 1 1 1 1 1 1 2 2 2 2 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 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 6 6 6 7 7 7 3 6 6 6 7 7 7 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 2 8 10 3 9 11 7 1 8 10 1 9 11 6 22 23 6 22 23 12 34 35 12 34 35 13 36 37 13 36 37 7 24 25 7 24 25 14 38 39 14 38 39 15 40 41 15 40 41 12 13 20 12 13 20 12 13 20 4 22 23 4 22 23 4 22 23 14 15 21 14 15 21 14 15 21 5 24 25 5 24 25 5 24 25 16 26 27 16 26 27 16 26 27 17 28 29 17 28 29 17 28 29 18 30 31 18 30 31 18 30 31 19 32 33 19 32 33 19 32 33 4 34 35 4 34 35 4 34 35 4 36 37 4 36 37 4 36 37 5 38 39 5 38 39 5 38 39 5 40 41 5 40 41 5 40 22.1553 138.9971 -101.7676 22.2757 139.1144 -101.6496 57.1706 -48.7158 -166.4745 74.444 -48.7884 -166.537 74.375 -57.5962 -178.2321 63.9217 63.0808 -57.5551 -175.4013 63.5018 -57.903 -174.2479 -57.1789 -178.5837 65.0714 -58.3883 179.513 63.5117 62.5269 -59.5718 -175.5731 -57.5951 -178.2298 63.9247 63.0833 -57.5513 -175.3968 63.4851 -57.9194 -174.2639 -57.1977 -178.6022 65.0534 -58.396 179.5072 63.5053 62.5231 -59.5736 -175.5756 -177.4909 64.7483 -55.9965 -60.7197 -178.4805 60.7746 61.2359 -56.5249 -177.2698 -124.359 -4.4361 114.5128 114.5421 -125.535 -6.5861 -4.4134 115.5095 -125.5416 -177.4801 64.7571 -55.9909 -60.723 -178.4858 60.7662 61.2416 -56.5212 -177.2692 -124.3551 -4.4338 114.5144 114.5529 -125.5258 -6.5776 -4.4123 115.509 -125.5428 -55.7198 -176.6159 66.0893 62.7891 -58.107 -175.4017 -176.3734 62.7304 -54.5643 61.0013 -60.9994 -178.1341 -57.6866 -179.6873 63.178 -178.8166 59.1828 -57.9519 -55.7389 -176.6391 66.0659 62.7724 -58.1278 -175.4229 -176.39 62.7098 -54.5853 60.9917 -61.0082 -178.1428 -57.6921 -179.692 63.1734 -178.8211 59.1789 -57.9557 -5.2572 114.2982 -125.7349 113.5822 -126.8624 -6.8955 -127.0907 -7.5353 112.4316 -3.5585 116.4936 -123.6252 117.7393 -122.2085 -2.3273 -122.5969 -2.5448 117.3364 -5.2337 114.3224 -125.712 113.6101 -126.8338 -6.8681 -127.0619 -7.5058 112.4598 -3.5469 116.5047 -123.6157 117.752 -122.1964 -2.3168 -122.5857 -2.5341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.3581999999998 AuxInfo=1/0/N:12,13,14,15,16,17,18,19,10,11,8,9,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/rA:41SSSNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s2;s1s3;s6;s7;s4s6;s5s7;s8;s8;s9;s9;s4s12;s4s13;s5s14;s5s15;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.956690 0.000000 2.956819 2.061042 0.000000 3.836529 3.832742 4.995085 0.000000 3.836476 4.995541 3.832667 7.559770 0.000000 1.834261 1.817734 2.927151 2.502637 5.194332 0.000000 1.834260 2.927265 1.817742 5.193948 2.502643 2.915570 0.000000 2.741652 2.717464 4.284220 2.603333 6.007884 1.541293 4.082317 0.000000 2.741741 4.284147 2.717428 6.006686 2.603332 4.081930 1.541291 5.345220 0.000000 2.770832 2.790026 3.564936 1.500746 6.293846 1.537291 3.841780 2.523290 4.614239 0.000000 2.770723 3.565468 2.790011 6.294193 1.500744 3.842324 1.537299 4.615495 2.523289 5.074320 0.000000 4.136517 3.093904 5.000247 2.523582 7.296606 2.507768 5.270827 1.548544 6.563204 2.937480 5.837061 0.000000 3.117604 4.116891 5.374653 2.522469 6.680713 2.512497 4.841126 1.548142 5.834506 2.925557 5.460881 2.497526 0.000000 4.136583 5.000293 3.093806 7.295397 2.523580 5.270531 2.507778 6.563417 1.548544 5.835766 2.937499 7.673996 7.238283 0.000000 3.117657 5.374681 4.116866 6.679754 2.522468 4.840925 2.512490 5.834767 1.548142 5.459861 2.925537 7.238372 6.024399 2.497523 0.000000 4.585867 3.698851 5.336855 1.501927 8.070206 2.895150 5.781443 2.518113 6.849234 2.442883 6.668489 1.548003 2.919738 8.011727 7.616579 0.000000 3.726833 4.582192 5.696832 1.502047 7.543349 2.909693 5.415660 2.518841 6.186189 2.441299 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4.391409 3.241351 5.240684 1.102536 5.630659 5.246360 3.949129 3.237027 6.593132 6.340356 3.391801 2.638682 3.804553 4.134115 5.371256 5.640168 0.000000 3.594998 3.158586 2.792489 6.599795 2.122795 4.116788 2.212651 4.979883 3.315181 5.370265 1.103147 5.887378 6.143546 3.421108 3.944035 6.715173 7.006327 2.710679 3.395360 4.559521 4.215617 5.640733 5.414593 1.787332 0.000000 5.026947 4.148563 6.185270 3.235099 8.173989 3.493796 6.306527 2.175254 7.665859 3.942931 6.722924 1.106691 2.707411 8.796237 8.221984 2.229322 3.236580 8.984913 8.541272 2.538858 7.693335 4.834149 4.470646 6.260692 6.680133 0.000000 4.604209 2.710001 4.892748 3.317715 7.247316 2.845157 5.387283 2.209901 6.838600 3.460555 5.762093 1.105946 3.496707 7.742158 7.638705 2.221219 3.940669 7.876881 7.878098 2.528722 6.942094 4.513430 3.624374 5.521311 5.496855 1.780796 0.000000 2.750996 4.559990 5.488923 3.263785 6.483633 2.784506 4.663800 2.198799 5.512213 3.299257 5.362916 3.492427 1.105129 6.991188 5.570097 3.956176 2.226820 7.416853 6.217264 2.537229 5.418900 3.304551 4.381073 4.809476 5.938966 3.729089 4.364142 0.000000 4.191951 4.989002 6.479470 3.296384 7.771809 3.491302 5.968406 2.176162 7.039487 3.930525 6.505175 2.754037 1.106267 8.434709 7.210136 3.395631 2.227168 8.743820 7.696274 2.502062 6.987170 4.314437 4.903937 5.876277 6.862650 2.475918 3.745062 1.780784 0.000000 5.026858 6.184712 4.148413 8.177460 3.235350 6.307347 3.493749 7.665777 2.175299 6.726343 3.943003 8.796680 8.222839 1.106692 2.707727 8.987092 8.544276 2.229381 3.237117 7.691608 2.538743 6.265308 6.684041 4.834294 4.470626 9.742130 8.758002 7.671977 9.214049 0.000000 4.603798 4.891928 2.709708 7.250339 3.317550 5.387840 2.844788 6.838344 2.209871 5.765137 3.460160 7.742475 7.639261 1.105948 3.496777 7.878757 7.880571 2.221228 3.940737 6.940345 2.528778 5.525333 5.500536 4.513056 3.623890 8.757964 7.559374 7.313325 8.649993 1.780798 0.000000 2.751183 5.488908 4.560059 6.485564 3.263807 4.664314 2.784691 5.511902 2.198849 5.364981 3.299403 6.991147 5.570285 3.492506 1.105130 7.417907 6.218930 3.956119 2.226804 5.417447 2.537253 4.812457 5.941187 3.304710 4.381223 7.671471 7.313148 4.704886 6.400958 3.729341 4.364189 0.000000 4.192010 6.479244 4.989038 7.774950 3.296267 5.969220 3.491354 7.039370 2.176191 6.508295 3.930504 8.435021 7.210861 2.754087 1.106267 8.745751 7.699063 3.395371 2.227177 6.985490 2.502111 5.880614 6.866063 4.314449 4.903900 9.213843 8.649964 6.401398 8.103340 2.476216 3.745217 1.780781 0.000000 5.124688 3.536276 5.020359 2.110161 8.241756 3.233169 5.936990 3.243915 7.100370 2.638247 6.829145 2.218876 3.942091 8.015205 8.127644 1.104243 3.390192 8.571197 8.762410 4.147482 6.845334 3.651753 2.432941 6.843140 6.673494 3.002463 2.362068 4.860058 4.451792 8.911819 7.638330 7.802456 8.975513 0.000000 5.673447 4.796220 6.394991 2.117226 9.206369 3.947047 6.926608 3.328521 8.063579 3.387411 7.785174 2.224534 3.411845 9.185559 8.855644 1.104781 2.706091 9.734887 9.525623 4.245485 7.777086 4.210079 3.674138 7.581311 7.780036 2.379953 2.921970 4.468316 3.565174 10.039077 8.959597 8.325291 9.705002 1.785750 0.000000 5.001029 5.561894 6.755868 2.113821 8.937483 3.954973 6.699557 3.264447 7.571658 3.383588 7.668307 3.244948 2.225461 8.949721 8.023362 2.653768 1.104863 9.613736 8.866208 4.172881 7.184996 3.642852 4.215341 7.321258 8.001311 3.264258 4.323212 2.981939 2.375624 9.646287 8.963642 7.259204 8.766235 3.660130 2.441133 0.000000 3.898881 5.238449 5.868958 2.115237 7.873415 3.396008 5.607317 3.311753 6.208058 2.683821 6.761833 3.932636 2.222195 7.642085 6.603911 3.390914 1.104429 8.462239 7.635229 4.218952 5.701493 2.409067 3.659213 6.523684 7.267996 4.320388 4.918359 2.371545 2.953183 8.218387 7.727345 5.823899 7.233350 4.206502 3.671849 1.783311 0.000000 5.124962 5.019327 3.536924 8.243022 2.110151 5.936870 3.233449 7.098686 3.244085 6.831036 2.638439 8.013612 8.126628 2.218886 3.942090 8.571078 8.763087 1.104243 3.390148 6.842161 4.147688 6.846147 6.676050 3.651901 2.433210 8.909647 7.636413 7.801489 8.973631 3.002360 2.362022 4.860174 4.451616 8.382278 9.671945 9.826585 8.813707 0.000000 5.673342 6.393842 4.796530 9.207847 2.117206 6.926331 3.947018 8.061627 3.328374 7.787215 3.387448 9.183798 8.854408 2.224560 3.411473 9.734878 9.526425 1.104781 2.705882 7.773428 4.245314 7.584630 7.782784 4.210070 3.674310 10.036598 8.957502 8.324033 9.702758 2.380005 2.922146 4.467987 3.564599 9.672120 10.819522 10.617678 9.408438 1.785746 0.000000 5.001047 6.754707 5.562048 8.938402 2.113811 6.699020 3.955028 7.569322 3.264570 7.669882 3.383586 8.947452 8.021668 3.245284 2.225452 9.613167 8.866520 2.653750 1.104866 7.180987 4.172995 7.324203 8.003445 3.642785 4.215344 9.643184 8.961090 7.257608 8.763403 3.265012 4.323501 2.981851 2.375609 9.826177 10.617111 9.922964 8.637763 3.660034 2.440923 0.000000 3.898861 5.867604 5.238378 7.872810 2.115236 5.606062 3.395959 6.204918 3.311749 6.762098 2.683779 7.638865 6.601143 3.932774 2.222209 8.460350 7.634055 3.390885 1.104427 5.696972 4.218937 6.525160 7.268748 2.408972 3.659167 8.214342 7.724033 5.821396 7.229463 4.320898 4.918325 2.371530 2.953248 8.811989 9.406441 8.636154 7.507558 4.206484 3.671714 1.783301 0.000000 0.7089938 0.1898611 0.1763537 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= 248 248 248 248 248 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 69840 LenC2= 12886 LenP2D= 39299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 9.28D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1848.85559184473 -1848.57772758841 0.277864256320 -1848.97938218310 -0.401654594691 -1849.15120419988 -0.171822016783 -1849.16416870355 -0.012964503670 -1849.16823892677 -0.004070223213 -1849.16862511806 -0.000386191296 -1849.16869872303 -0.000073604964 -1849.16870220786 -0.000003484832 -1849.16865460251 0.000047605350 -1849.16865567418 -0.000001071666 -1849.16865551185 0.000000162323 -1849.16865582810 -0.000000316249 -1849.16865583238 -0.000000004281 -1849.16865583301 -0.000000000623 -1849.16865583304 -0.000000000032 -1849.16865583309 -0.000000000053 -1849.16865583 17 1.843423858308e+03 -8.560837090364e+03 2.767841084719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.61971343e-04 6.18428367e-01 9.48811145e-04 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 16 16 16 7 7 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 0.000005993 0.045163284 0.000102770 -0.041341256 -0.034488877 0.051715967 0.041325947 -0.034283571 -0.051850248 0.001789954 -0.001144362 -0.000151160 -0.001788581 -0.001152155 0.000155156 -0.006407832 0.006182053 -0.003588961 0.006400452 0.006168773 0.003622448 -0.009018196 0.002663107 0.009004654 0.009004549 0.002704155 -0.008988611 -0.016917513 0.002786107 -0.024659624 0.016935844 0.002688851 0.024657155 -0.002778019 -0.003647687 0.010689939 0.002093585 0.008149011 0.007842732 0.002778347 -0.003598372 -0.010700414 -0.002098852 0.008187310 -0.007811548 -0.007857727 -0.001850820 -0.010952398 -0.006783765 0.001793928 -0.011698510 0.007853114 -0.001905606 0.010926981 0.006797454 0.001743456 0.011699007 0.000375514 -0.001424001 -0.007535394 -0.000368878 -0.001455917 0.007524663 -0.002777224 -0.000805770 0.006954948 -0.000618225 0.003009944 0.005837449 0.002774493 -0.000775077 -0.006962394 0.000615491 0.003033923 -0.005828423 0.000670836 0.002937147 0.001523775 0.002768367 -0.001176494 -0.000221110 0.002370577 -0.001568113 0.000125596 -0.001096621 -0.002436838 0.002477461 -0.000669194 0.002945538 -0.001506896 -0.002767059 -0.001178707 0.000215793 -0.002369615 -0.001569913 -0.000127962 0.001094892 -0.002426648 -0.002487245 0.001444726 0.003121659 -0.000733220 0.002221440 0.000793533 -0.001088876 0.001169640 -0.002205336 -0.000789824 -0.000607270 -0.003338633 0.000316451 -0.001440672 0.003118062 0.000747416 -0.002219295 0.000787163 0.001094172 -0.001170775 -0.002208542 0.000780098 0.000605355 -0.003335565 -0.000331811 0.051850248 0.011851110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1849.20146217201 -1849.20154051822 -0.000078346206 -1849.20167914017 -0.000138621950 -1849.20167771938 0.000001420788 -1849.20168037441 -0.000002655028 -1849.20168049673 -0.000000122323 -1849.20168054389 -0.000000047162 -1849.20168054447 -0.000000000573 -1849.20168054460 -0.000000000136 -1849.20168054457 0.000000000030 -1849.20168054456 0.000000000016 -1849.20168054 11 1.842408991088e+03 -8.469636246406e+03 2.723069474025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O 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-0.12671 0.09124 -0.09944 0.09257 0.05840 -0.09315 0.02696 -0.07135 -0.05533 -0.09141 0.14540 0.31577 -0.01502 0.03842 -0.14287 0.04637 -0.07456 0.08302 0.11203 0.01005 0.02672 -0.03174 0.00584 -0.07884 0.05668 0.03857 0.03627 -0.00248 0.00480 0.02284 0.02442 -0.00513 0.00905 -0.02602 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 0.74107 1.22731 0.97848 1.00757 1.06918 0.84301 1.78771 1.79436 1.81214 0.21296 0.21257 0.20919 0.55682 0.63452 0.87030 0.31059 0.49465 0.95509 0.74115 1.22717 0.98002 1.00658 1.08490 0.93291 1.79526 1.79679 1.79961 0.21222 0.21195 0.21162 0.64240 0.66791 0.69832 0.62555 0.52634 0.74251 0.74115 1.22717 0.98002 1.00658 1.08491 0.93288 1.79526 1.79684 1.79957 0.21222 0.21194 0.21162 0.64232 0.66852 0.69780 0.62541 0.52731 0.74146 1.15952 0.83065 0.84588 0.74232 0.94543 0.89925 1.13418 0.09337 0.02833 0.31465 1.15952 0.83065 0.84588 0.74232 0.94515 0.89956 1.13418 0.09301 0.02871 0.31463 1.17474 0.81373 0.70194 0.87038 0.80774 0.74141 0.89050 0.20764 0.23602 0.19042 1.17474 0.81373 0.70194 0.87040 0.80779 0.74178 0.89014 0.20766 0.23599 0.19073 1.17436 0.81407 0.72106 0.56880 0.85262 0.85536 0.89082 0.00390 0.02865 0.18274 1.17436 0.81407 0.72105 0.56889 0.85249 0.85534 0.89097 0.00371 0.02873 0.18284 1.17438 0.81406 0.73453 0.58173 0.78883 0.96497 0.86528 0.04881 0.26523 0.13302 1.17438 0.81406 0.73453 0.58168 0.78889 0.96489 0.86531 0.04876 0.26507 0.13306 1.17431 0.81418 0.72194 0.64338 0.87197 0.90065 0.87714 0.13304 0.18242 0.13762 1.17430 0.81418 0.72188 0.64294 0.90555 0.87217 0.87514 0.18065 0.14174 0.12013 1.17432 0.81418 0.72193 0.64339 0.87202 0.90060 0.87712 0.13317 0.18217 0.13776 1.17430 0.81418 0.72188 0.64295 0.90560 0.87224 0.87499 0.18077 0.14196 0.11975 1.17434 0.81419 0.73194 0.61542 0.90842 0.89268 0.82310 0.17891 0.18929 0.11676 1.17435 0.81419 0.73186 0.61567 0.93439 0.80213 0.88673 0.22095 0.08482 0.18155 1.17434 0.81419 0.73194 0.61543 0.90837 0.89312 0.82271 0.17886 0.18966 0.11641 1.17435 0.81419 0.73186 0.61566 0.93445 0.80175 0.88706 0.22109 0.08455 0.18169 0.51425 0.22017 0.51425 0.22015 0.51334 0.21920 0.51216 0.22056 0.51334 0.21924 0.51216 0.22054 0.51453 0.27044 0.51400 0.24223 0.51442 0.24417 0.51439 0.27102 0.51453 0.27044 0.51400 0.24224 0.51442 0.24417 0.51439 0.27103 0.51666 0.23743 0.51726 0.25835 0.51750 0.25485 0.51702 0.24571 0.51666 0.23745 0.51726 0.25835 0.51750 0.25486 0.51702 0.24569 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 S S S N N 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 0.282498 0.096784 0.097005 0.006415 0.006398 -0.634519 -0.634883 -0.092385 -0.092460 -0.370841 -0.370623 -0.456643 -0.448688 -0.456664 -0.448642 -0.445059 -0.446636 -0.445030 -0.446661 0.265574 0.265598 0.267454 0.267282 0.267419 0.267300 0.215022 0.243763 0.241410 0.214590 0.215033 0.243764 0.241403 0.214581 0.245911 0.224390 0.227655 0.237269 0.245891 0.224394 0.227645 0.237289 0.00000 9.19236399e-04 6.74277922e-01 2.23068980e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0023 1.7138 0.0057 1.7139 -125.6705 -137.2264 -142.0050 0.0264 -13.7541 0.0101 9.2968 -2.2591 -7.0377 0.0264 -13.7541 0.0101 0.1770 55.4120 0.5611 0.0061 32.2847 0.2405 0.0294 21.4074 0.1767 1.2577 -6390.9823 -1399.2985 -891.4416 0.7981 -246.6564 0.1468 -0.7548 -51.1437 -0.5860 -1283.7035 -1364.5606 -369.7033 0.1309 25.6227 0.3236 0 -1849.2016805 2.339E-9 4.94E-5 6.9119593,-1.6795974,-5.2323619,0.0195998,-10.2258285,0.007485 C01 [X(C14H22N2S3)] 0.0009192 0.6742779 0.0022307 @ 0.000005929 0.000134582 0.000000029 0.000208953 -0.000127617 -0.000107926 -0.000212009 -0.000133688 0.000105184 0.000022764 -0.000027986 -0.000056732 -0.000023594 -0.000027872 0.000055972 -0.000110197 0.000042093 -0.000094555 0.000105171 0.000050276 0.000099291 -0.000110120 0.000015989 0.000101025 0.000110822 0.000018526 -0.000101036 -0.000023967 -0.000000641 -0.000022230 0.000026708 -0.000008281 0.000020073 0.000032013 -0.000025770 -0.000023403 0.000014590 0.000001653 0.000000420 -0.000027731 -0.000022681 0.000024618 -0.000018961 0.000001583 -0.000001038 -0.000038077 -0.000035294 0.000053370 0.000013476 0.000068966 -0.000002719 0.000036831 -0.000036879 -0.000054499 -0.000011535 0.000067559 0.000002840 0.000014971 -0.000009475 -0.000018389 -0.000014964 -0.000007501 0.000018987 0.000000897 0.000015982 0.000010489 0.000007053 0.000009661 0.000001869 0.000000186 0.000016060 -0.000011520 -0.000009895 0.000008552 -0.000001421 -0.000004931 0.000016024 -0.000006663 -0.000006347 0.000013237 -0.000014335 -0.000002895 -0.000017207 -0.000007680 -0.000010962 0.000007218 -0.000008044 0.000005956 0.000015713 0.000006747 0.000007683 0.000013790 0.000013717 0.000001961 -0.000016885 0.000008909 0.000010742 0.000006670 0.000007919 0.000011968 0.000001326 0.000000784 0.000013948 0.000004654 -0.000009941 0.000014221 -0.000026355 -0.000002240 0.000002389 0.000007955 -0.000005873 -0.000012110 0.000000207 -0.000001462 -0.000014374 0.000005119 0.000010347 -0.000014242 -0.000025877 0.000002555 -0.000002323 0.000006618 0.000006562 292.3581999999998 AuxInfo=1/0/N:12,13,14,15,16,17,18,19,10,11,8,9,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/rA:41SSSNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s2;s1s3;s6;s7;s4s6;s5s7;s8;s8;s9;s9;s4s12;s4s13;s5s14;s5s15;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000292122 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H22N2S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.3581999999998 0 1 AuxInfo=1/0/N:12,13,14,15,16,17,18,19,10,11,8,9,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/rA:41SSSNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s2;s1s3;s6;s7;s4s6;s5s7;s8;s8;s9;s9;s4s12;s4s13;s5s14;s5s15;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6208.inp" -scrdir="/scratch/" chk=000292122-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 000292122 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 32 32 32 14 14 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 31.9720718 31.9720718 31.9720718 14.0030740 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 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 2 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 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| 0.000193 0.000050 0.035391 0.010938 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.043448e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2054.9561278821 258 580 258 84 84 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 41 41 41 1.00e+00 60 F 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 0 292.3581999999998 AuxInfo=1/0/N:12,13,14,15,16,17,18,19,10,11,8,9,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/rA:41SSSNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s2;s1s3;s6;s7;s4s6;s5s7;s8;s8;s9;s9;s4s12;s4s13;s5s14;s5s15;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.105682 0.000000 3.105352 2.266435 0.000000 3.987119 3.897596 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5.020358 2.110160 8.241756 3.233168 5.936989 3.243914 7.100369 2.638247 6.829144 2.218876 3.942090 8.015205 8.127644 1.104243 3.390191 8.571196 8.762409 4.147481 6.845334 3.651752 2.432941 6.843139 6.673494 3.002463 2.362068 4.860057 4.451790 8.911819 7.638330 7.802456 8.975512 0.000000 5.673447 4.796220 6.394991 2.117225 9.206370 3.947046 6.926608 3.328521 8.063579 3.387411 7.785175 2.224534 3.411845 9.185559 8.855644 1.104781 2.706091 9.734887 9.525623 4.245485 7.777086 4.210078 3.674139 7.581311 7.780036 2.379954 2.921971 4.468315 3.565174 10.039078 8.959597 8.325290 9.705001 1.785750 0.000000 5.001029 5.561894 6.755868 2.113821 8.937483 3.954973 6.699556 3.264446 7.571658 3.383588 7.668307 3.244948 2.225462 8.949720 8.023361 2.653768 1.104863 9.613735 8.866207 4.172881 7.184995 3.642851 4.215341 7.321258 8.001311 3.264258 4.323213 2.981938 2.375624 9.646287 8.963642 7.259204 8.766235 3.660130 2.441133 0.000000 3.898882 5.238449 5.868958 2.115237 7.873415 3.396008 5.607317 3.311753 6.208059 2.683821 6.761833 3.932636 2.222196 7.642085 6.603911 3.390913 1.104429 8.462239 7.635229 4.218953 5.701493 2.409067 3.659213 6.523685 7.267996 4.320387 4.918359 2.371545 2.953183 8.218387 7.727345 5.823899 7.233350 4.206502 3.671849 1.783310 0.000000 5.124961 5.019326 3.536924 8.243021 2.110150 5.936870 3.233448 7.098685 3.244084 6.831036 2.638439 8.013611 8.126627 2.218886 3.942090 8.571077 8.763086 1.104243 3.390148 6.842160 4.147688 6.846147 6.676050 3.651901 2.433210 8.909646 7.636413 7.801488 8.973630 3.002360 2.362022 4.860174 4.451615 8.382277 9.671945 9.826584 8.813706 0.000000 5.673342 6.393842 4.796530 9.207847 2.117206 6.926331 3.947018 8.061627 3.328374 7.787215 3.387449 9.183798 8.854408 2.224560 3.411473 9.734878 9.526425 1.104782 2.705882 7.773428 4.245314 7.584630 7.782784 4.210071 3.674310 10.036598 8.957503 8.324033 9.702758 2.380005 2.922145 4.467987 3.564598 9.672120 10.819522 10.617678 9.408438 1.785746 0.000000 5.001046 6.754706 5.562048 8.938402 2.113811 6.699020 3.955028 7.569322 3.264570 7.669881 3.383586 8.947452 8.021667 3.245284 2.225452 9.613167 8.866519 2.653750 1.104866 7.180987 4.172995 7.324203 8.003444 3.642785 4.215343 9.643183 8.961090 7.257608 8.763402 3.265012 4.323500 2.981851 2.375609 9.826176 10.617110 9.922963 8.637763 3.660033 2.440923 0.000000 3.898861 5.867604 5.238379 7.872810 2.115237 5.606062 3.395960 6.204918 3.311750 6.762098 2.683779 7.638866 6.601142 3.932774 2.222209 8.460350 7.634054 3.390885 1.104427 5.696973 4.218938 6.525161 7.268748 2.408972 3.659167 8.214341 7.724034 5.821396 7.229463 4.320898 4.918325 2.371530 2.953249 8.811989 9.406441 8.636154 7.507558 4.206484 3.671714 1.783301 0.000000 C14H22N2S3 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 0 292.3581999999998 AuxInfo=1/0/N:12,13,14,15,16,17,18,19,10,11,8,9,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/rA:41SSSNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s2;s1s3;s6;s7;s4s6;s5s7;s8;s8;s9;s9;s4s12;s4s13;s5s14;s5s15;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7089938 0.1898611 0.1763537 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= 14535 NPrTT= 69840 LenC2= 12886 LenP2D= 39299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 9.28D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1848.89491619740 -1848.57647234893 0.318443848469 -1848.99646555597 -0.419993207041 -1849.18516217351 -0.188696617535 -1849.19762334976 -0.012461176247 -1849.20104151294 -0.003418163186 -1849.20145274203 -0.000411229089 -1849.20156642716 -0.000113685131 -1849.20157069133 -0.000004264164 -1849.20168830767 -0.000117616347 -1849.20168905316 -0.000000745488 -1849.20168894388 0.000000109283 -1849.20168913559 -0.000000191713 -1849.20168913991 -0.000000004318 -1849.20168914031 -0.000000000404 -1849.20168914036 -0.000000000051 -1849.20168914038 -0.000000000019 -1849.20168914037 0.000000000009 -1849.20168914 18 1.842408969440e+03 -8.469636145636e+03 2.723069359174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863125. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 5.21D+02 1.27D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.20D+02 2.56D+00. 123 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 9.55D-01 1.33D-01. 123 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.93D-04 1.46D-03. 75 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.67D-08 1.63D-05. 5 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.01D-12 6.65D-08. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 5.68D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 575 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.783 -0.003 188.053 -10.782 -0.003 160.254 476.885 -0.009 387.911 -43.056 -0.024 314.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4094.900S 2018-04-10T10:17:04.000+02:00 -88.10263 -88.10263 -88.07620 -13.99341 -13.99340 -9.97144 -9.97143 -9.92152 -9.92150 -9.92100 -9.92099 -9.91958 -9.91958 -9.91908 -9.91907 -9.90028 -9.90027 -9.89920 -9.89919 -7.70180 -7.70180 -7.67682 -5.72614 -5.72611 -5.72138 -5.72137 -5.70972 -5.70971 -5.70029 -5.69590 -5.68569 -0.85913 -0.85792 -0.77101 -0.73833 -0.71493 -0.69275 -0.68441 -0.68146 -0.66585 -0.62826 -0.60676 -0.56666 -0.56551 -0.56017 -0.55964 -0.53164 -0.52098 -0.46152 -0.46136 -0.44747 -0.44724 -0.44183 -0.43612 -0.41801 -0.41222 -0.36952 -0.36662 -0.36624 -0.36400 -0.35594 -0.35490 -0.35229 -0.35026 -0.34261 -0.34109 -0.33682 -0.33611 -0.33162 -0.32748 -0.31227 -0.31157 -0.30070 -0.28571 -0.28511 -0.27809 -0.27189 -0.26973 -0.25240 -0.23097 -0.19625 -0.19588 -0.16574 -0.16528 -0.10130 -0.03013 -0.01566 0.00250 0.02095 0.06467 0.06919 0.09148 0.09412 0.10639 0.10955 0.11141 0.11255 0.11658 0.11772 0.12022 0.12264 0.12956 0.13644 0.13981 0.14100 0.14724 0.14951 0.15713 0.16265 0.16506 0.16775 0.16805 0.18322 0.18378 0.19043 0.19332 0.19473 0.20497 0.21029 0.21588 0.21659 0.23106 0.23451 0.26202 0.26241 0.27145 0.27464 0.27661 0.27675 0.28164 0.28706 0.28847 0.29655 0.29904 0.31187 0.31309 0.32259 0.32894 0.33808 0.34188 0.34365 0.34896 0.35288 0.35994 0.37238 0.37348 0.38013 0.39693 0.40525 0.41186 0.41537 0.42053 0.42644 0.42871 0.43790 0.44455 0.44516 0.45734 0.46789 0.46799 0.48687 0.49085 0.49621 0.49780 0.51217 0.52587 0.52645 0.55456 0.56489 0.58047 0.60481 0.61169 0.61910 0.63685 0.67048 0.69028 0.70564 0.71672 0.73339 0.77925 0.78330 0.79391 0.80734 0.81997 0.82016 0.85182 0.85941 0.89350 0.91393 0.92568 0.94074 0.95319 0.97865 0.99097 0.99995 1.00130 1.00496 1.01168 1.01290 1.03807 1.03929 1.05691 1.06497 1.07500 1.08795 1.09609 1.10253 1.11116 1.13335 1.15025 1.17632 1.19016 1.19491 1.20456 1.20683 1.21661 1.22631 1.26118 1.26531 1.28237 1.28952 1.44416 1.45166 1.46066 1.46236 1.73697 1.74260 5.11388 5.14890 5.15729 5.16235 5.20344 5.20485 5.23140 5.28452 5.42070 7.40521 7.42444 7.49706 22.42741 22.44024 22.57965 22.58593 22.60315 22.60529 22.61183 22.61441 22.65394 22.66348 22.66641 22.66807 22.67000 22.68871 31.56534 31.56922 191.64454 191.65639 191.74378 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 S S S N N 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 0.282479 0.096784 0.097000 0.006408 0.006395 -0.634517 -0.634896 -0.092363 -0.092447 -0.370820 -0.370596 -0.456666 -0.448683 -0.456669 -0.448641 -0.445052 -0.446635 -0.445035 -0.446667 0.265572 0.265594 0.267447 0.267276 0.267414 0.267292 0.215028 0.243767 0.241406 0.214590 0.215037 0.243766 0.241403 0.214583 0.245911 0.224389 0.227653 0.237270 0.245893 0.224396 0.227646 0.237291 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 S S S N N C C C C C C C C C C C C C C 0.282479 0.096784 0.097000 0.006408 0.006395 -0.634517 -0.634896 0.173209 0.173147 0.163903 0.164110 0.002130 0.007313 0.002134 0.007345 0.025247 0.018287 0.025254 0.018269 0.00000 7.95293980e-04 6.74257350e-01 6.23011329e-04 2.88783310e+02 -2.84290369e-03 1.88053188e+02 -1.07815623e+01 -3.05484772e-03 1.60253536e+02 -16.4459 -12.5769 -12.3773 0.0001 0.0013 0.0015 22.8583 37.6338 54.6718 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 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 21.4883 37.1765 54.6219 81.5974 114.0332 161.3247 166.0977 211.7789 213.2813 243.7173 263.1503 278.8546 305.1680 314.4251 339.5525 342.5942 384.3625 388.5394 400.7526 407.2872 415.2002 423.9362 449.7544 537.8659 540.8646 565.6606 566.3801 603.8270 603.8319 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