Gaussian 09 GINC-KIMIK2031 CBGUSER 000026568 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:13,14,15,16,10,11,12,7,8,9,4,5,6,3,2,1/E:(5,6,7)(8,9,10)(11,12,13)/rA:41ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s2s13;s2;s1s15;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s15;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16454.inp" -scrdir="/scratch/" chk=000026568.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000026568 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 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 1 1 1 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 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 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 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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 41 14 15 36 7 8 9 13 7 10 11 17 8 10 12 18 9 11 12 19 20 21 22 23 24 25 26 27 28 29 30 31 14 32 33 34 35 16 37 38 39 40 1.4216 0.9724 1.458 1.4561 1.0197 1.5472 1.5471 1.5471 1.531 1.5387 1.5377 1.5378 1.0958 1.5387 1.5378 1.5377 1.0958 1.5388 1.5377 1.5377 1.0956 1.0945 1.0974 1.0976 1.0945 1.0977 1.0977 1.0969 1.097 1.0969 1.0971 1.0968 1.0969 1.5229 1.0981 1.0983 1.0928 1.0926 1.5204 1.0972 1.0975 1.0952 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 14 14 15 7 7 7 8 8 9 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 20 3 3 3 5 5 22 3 3 3 6 6 24 4 4 4 5 5 26 4 4 4 6 6 28 5 5 5 6 6 30 3 3 3 14 14 32 2 2 2 13 13 34 2 2 2 16 16 37 1 1 1 15 15 39 1 2 2 2 3 3 3 3 3 3 4 4 4 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 41 15 36 36 8 9 13 9 13 13 10 11 17 11 17 17 10 12 18 12 18 18 11 12 19 12 19 19 4 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 6 30 31 30 31 31 14 32 33 32 33 33 13 34 35 34 35 35 16 37 38 37 38 38 15 39 40 39 40 40 107.0543 110.905 109.7293 109.791 108.6266 108.6311 110.3004 108.6219 110.3044 110.305 109.2211 109.2164 109.7484 109.2419 109.7213 109.6749 109.2123 109.221 109.7451 109.2431 109.7293 109.6732 109.2166 109.2064 109.7049 109.2445 109.7254 109.7261 110.4458 112.1128 110.4175 106.8395 109.804 107.0993 110.4554 110.35 112.1351 109.7388 107.0874 106.9547 110.4562 110.2423 110.2302 109.5684 109.5933 106.6745 110.055 110.02 109.9355 110.0122 109.9318 106.8343 110.0593 109.9722 109.9503 109.9786 109.953 106.8761 110.0592 109.9756 109.9518 109.9793 109.9501 106.8737 111.0044 109.7632 109.8883 109.9146 109.5951 106.5751 109.9559 107.4023 108.0199 111.033 111.5738 108.7163 110.6725 110.7088 110.9768 108.9186 108.8955 106.5517 108.7484 108.3277 108.492 111.1659 111.1012 108.9264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 15 15 15 36 36 36 14 14 14 36 36 36 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 10 10 10 17 17 17 10 10 10 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 10 10 10 18 18 18 11 11 11 12 12 12 19 19 19 9 9 9 12 12 12 19 19 19 9 9 9 11 11 11 19 19 19 3 3 3 32 32 32 33 33 33 2 2 2 37 37 37 38 38 38 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 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 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 39 40 13 34 35 13 34 35 16 37 38 16 37 38 4 20 21 4 20 21 4 20 21 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 14 32 33 14 32 33 14 32 33 3 20 21 3 20 21 3 20 21 5 26 27 5 26 27 5 26 27 6 28 29 6 28 29 6 28 29 3 22 23 3 22 23 3 22 23 4 26 27 4 26 27 4 26 27 6 30 31 6 30 31 6 30 31 3 24 25 3 24 25 3 24 25 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 2 34 35 2 34 35 2 34 35 1 39 40 1 39 40 1 39 40 179.957 -59.1048 58.9993 -179.5509 -58.6235 58.4786 58.9802 179.9076 -62.9903 -178.237 60.8914 -57.2155 -56.8044 -177.676 64.2172 58.9912 -60.0339 -179.3677 -58.9939 -178.0191 62.6471 179.9968 60.9717 -58.3621 -59.0006 179.479 60.3585 58.9904 -62.53 178.3495 179.9962 58.4758 -60.6447 58.9877 -62.2481 -179.7533 -59.0004 179.7637 62.2585 179.9941 58.7583 -58.7469 -58.3613 179.9266 63.0331 61.6376 -60.0745 -176.968 -178.3663 59.9216 -56.9719 -59.7049 62.4747 178.2921 59.71 -178.1104 -62.293 179.9726 -57.8477 57.9696 59.8385 -61.5444 -178.9336 -59.5606 179.0565 61.6673 -179.8224 58.7947 -58.5945 -59.8429 61.4699 178.8904 59.5591 -179.1281 -61.7076 179.8494 -58.8378 58.5827 59.7123 -178.4062 -62.6574 -59.7016 62.1799 177.9287 -179.9629 -58.0815 57.6674 -59.8367 61.5509 178.9332 59.5635 -179.0489 -61.6666 179.8289 -58.7836 58.5987 59.8342 -61.4815 -178.9019 -59.5607 179.1237 61.7033 -179.8604 58.8239 -58.5964 -59.6959 61.9391 178.6678 59.7135 -178.6515 -61.9228 -179.9939 -58.3589 58.3698 59.8306 -61.4785 -178.9043 -59.5553 179.1357 61.7098 -179.884 58.807 -58.6189 -59.8348 61.4787 178.9003 59.5574 -179.1291 -61.7075 179.8856 -58.8009 58.6207 -179.2329 62.0479 -59.4002 -57.6094 -176.3285 62.2234 59.2008 -59.5184 179.0335 179.2579 60.0805 -61.4015 -58.8137 -177.9911 60.5268 57.0108 -62.1666 176.3513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 10731 NPrTT= 53061 LenC2= 9686 LenP2D= 31946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.27D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00401 0.00423 0.00506 0.00587 0.00925 0.00939 0.00943 0.01053 0.01074 0.01081 0.01121 0.02397 0.02754 0.02770 0.03436 0.03886 0.04117 0.04130 0.04348 0.04402 0.04457 0.04543 0.04617 0.04633 0.04644 0.04647 0.04725 0.04818 0.04859 0.04988 0.05077 0.05255 0.05297 0.05566 0.05601 0.05726 0.06097 0.06139 0.06239 0.06284 0.07191 0.07235 0.07745 0.07751 0.07759 0.07815 0.07860 0.08023 0.08068 0.08093 0.08699 0.08748 0.08903 0.09054 0.09134 0.09180 0.09483 0.09798 0.09944 0.11285 0.11911 0.12602 0.12701 0.12741 0.13542 0.14794 0.14868 0.16423 0.21793 0.21918 0.22720 0.23239 0.24707 0.24846 0.24876 0.25360 0.25435 0.25537 0.26243 0.26336 0.26526 0.28597 0.28716 0.28887 0.29199 0.30043 0.30633 0.32200 0.33509 0.33922 0.33933 0.33947 0.33951 0.33965 0.33980 0.34008 0.34015 0.34021 0.34029 0.34033 0.34044 0.34056 0.34120 0.34150 0.34171 0.34224 0.34324 0.34341 0.34485 0.34567 0.34726 0.35955 0.39883 0.43742 0.44303 0.53078 RFO step: Lambda=-4.71589336D-08. 1 2 0.00066451 0.00000059 0.00000053 0.00000005 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 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 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 2.78374 1.86998 2.80071 2.79490 1.94855 2.94669 2.94782 2.94967 2.93653 2.93495 2.93554 2.93226 2.09458 2.93497 2.93556 2.93205 2.09469 2.93244 2.93543 2.93499 2.09459 2.09460 2.09743 2.09817 2.09425 2.09703 2.09759 2.09583 2.09542 2.09558 2.09528 2.09578 2.09534 2.91466 2.10342 2.09568 2.09179 2.11388 2.89481 2.09010 2.11096 2.10437 2.09571 1.91053 1.99392 1.93225 1.94400 1.89422 1.88611 1.94874 1.88421 1.95164 1.89675 1.90808 1.91456 1.90708 1.90946 1.91232 1.91231 1.90844 1.91402 1.90719 1.90982 1.91194 1.91238 1.90673 1.90820 1.90937 1.90992 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1.90984 1.91949 1.92151 1.92016 1.92169 1.87092 1.90918 1.91997 1.92165 1.92059 1.92178 1.87045 2.03119 1.88627 1.90701 1.89440 1.88032 1.85725 1.92631 1.87412 1.95643 1.92056 1.92148 1.86325 1.92545 1.89145 1.98655 1.89617 1.89651 1.86503 1.85678 1.93219 1.95143 1.92134 1.90958 1.89248 3.06783 -1.12810 0.98406 3.11717 -1.07251 0.96852 0.90640 2.99990 -1.24225 2.99580 0.92188 -1.15032 -1.08276 3.12650 1.05430 1.02064 -1.09070 -3.14154 -1.01840 -3.12974 1.10261 -3.10351 1.06833 -0.98250 -1.01974 -3.13773 1.09460 1.02052 -1.09747 3.13486 3.10613 0.98814 -1.06272 1.02269 -1.09874 -3.13782 -1.02282 3.13894 1.09985 3.14036 1.01893 -1.02015 -1.01553 3.13208 1.11800 1.11069 -1.02488 -3.03896 -3.09431 1.05329 -0.96079 -1.04597 1.07641 3.12267 1.04781 -3.11300 -1.06673 -3.13870 -1.01632 1.02994 1.04879 -1.06582 -3.12279 -1.04813 3.12044 1.06348 3.13830 1.02369 -1.03328 -1.04442 1.06669 3.12447 1.04854 -3.12353 -1.06575 -3.13790 -1.02678 1.03100 1.04399 -3.12697 -1.08060 -1.05016 1.06207 3.10844 3.13654 -1.03443 1.01195 -1.04789 1.06676 3.12367 1.04886 -3.11968 -1.06277 -3.13751 -1.02286 1.03405 1.04392 -1.06761 -3.12519 -1.04941 3.12224 1.06466 3.13724 1.02570 -1.03187 -1.04484 1.07050 3.12160 1.04482 -3.12302 -1.07192 -3.14097 -1.02562 1.02547 1.03837 -1.07234 -3.13063 -1.05023 3.12224 1.06395 3.13126 1.02054 -1.03775 -1.03736 1.07380 3.13183 1.05034 -3.12169 -1.06366 -3.13133 -1.02017 1.03786 -3.11878 1.09912 -0.94990 -0.98746 -3.05275 1.18142 1.01694 -1.04835 -3.09737 3.09470 1.00039 -1.07763 -1.11744 3.07144 0.99341 0.90560 -1.18871 3.01645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000008 0.004827 0.000664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.496782e-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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 41 14 15 36 7 8 9 13 7 10 11 17 8 10 12 18 9 11 12 19 20 21 22 23 24 25 26 27 28 29 30 31 14 32 33 34 35 16 37 38 39 40 1.4731 0.9896 1.4821 1.479 1.0311 1.5593 1.5599 1.5609 1.5539 1.5531 1.5534 1.5517 1.1084 1.5531 1.5534 1.5516 1.1085 1.5518 1.5534 1.5531 1.1084 1.1084 1.1099 1.1103 1.1082 1.1097 1.11 1.1091 1.1088 1.1089 1.1088 1.109 1.1088 1.5424 1.1131 1.109 1.1069 1.1186 1.5319 1.106 1.1171 1.1136 1.109 -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 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 16 14 14 15 7 7 7 8 8 9 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 20 3 3 3 5 5 22 3 3 3 6 6 24 4 4 4 5 5 26 4 4 4 6 6 28 5 5 5 6 6 30 3 3 3 14 14 32 2 2 2 13 13 34 2 2 2 16 16 37 1 1 1 15 15 39 1 2 2 2 3 3 3 3 3 3 4 4 4 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 41 15 36 36 8 9 13 9 13 13 10 11 17 11 17 17 10 12 18 12 18 18 11 12 19 12 19 19 4 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 6 30 31 30 31 31 14 32 33 32 33 33 13 34 35 34 35 35 16 37 38 37 38 38 15 39 40 39 40 40 109.4654 114.2434 110.7098 111.3831 108.5311 108.0659 111.6547 107.9574 111.821 108.6755 109.3247 109.696 109.2676 109.404 109.5677 109.567 109.3457 109.6655 109.2737 109.4246 109.5464 109.5713 109.2476 109.332 109.3988 109.4301 109.7006 109.7165 110.7154 110.277 109.4545 109.2011 110.0797 107.0421 110.7392 109.4013 110.3113 109.956 109.3085 107.0524 111.2327 109.3116 109.3576 109.9081 109.9394 106.993 109.4686 110.0987 110.0069 110.0955 110.0051 107.1398 109.4253 109.9779 110.0962 110.0181 110.1069 107.192 109.3889 110.0048 110.1046 110.0415 110.1117 107.166 116.3842 108.0749 109.2558 108.5404 107.7355 106.4148 110.3698 107.3829 112.0967 110.0338 110.0878 106.762 110.3252 108.3743 113.8235 108.6454 108.6606 106.8463 106.3765 110.7127 111.7989 110.0844 109.4193 108.4348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 41 15 15 15 36 36 36 14 14 14 36 36 36 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 10 10 10 17 17 17 10 10 10 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 10 10 10 18 18 18 11 11 11 12 12 12 19 19 19 9 9 9 12 12 12 19 19 19 9 9 9 11 11 11 19 19 19 3 3 3 32 32 32 33 33 33 2 2 2 37 37 37 38 38 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 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 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 15 39 40 13 34 35 13 34 35 16 37 38 16 37 38 4 20 21 4 20 21 4 20 21 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 14 32 33 14 32 33 14 32 33 3 20 21 3 20 21 3 20 21 5 26 27 5 26 27 5 26 27 6 28 29 6 28 29 6 28 29 3 22 23 3 22 23 3 22 23 4 26 27 4 26 27 4 26 27 6 30 31 6 30 31 6 30 31 3 24 25 3 24 25 3 24 25 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 2 34 35 2 34 35 2 34 35 1 39 40 1 39 40 1 39 175.9868 -64.424 56.5963 178.5366 -61.5197 55.4328 51.8283 171.772 -71.2755 171.6208 52.7858 -65.9309 -62.0206 179.1444 60.4277 58.4801 -62.4884 -179.9953 -58.3516 -179.3201 63.173 -177.817 61.2146 -56.2924 -58.4284 -179.7788 62.7134 58.4729 -62.8775 179.6147 177.9682 56.6178 -60.89 58.5979 -62.9519 -179.782 -58.6046 179.8456 63.0155 179.9285 58.3787 -58.4515 -58.179 179.4589 64.0621 63.6451 -58.717 -174.1138 -177.2834 60.3544 -55.0423 -59.9302 61.6736 178.9142 60.0351 -178.3611 -61.1205 -179.8351 -58.2313 59.0093 60.0938 -61.0648 -178.9177 -60.0507 178.7907 60.9378 179.8139 58.6554 -59.1976 -59.8405 61.1183 179.0162 60.0765 -178.9648 -61.0669 -179.7878 -58.829 59.0689 59.8159 -179.1614 -61.9168 -60.1688 60.8539 178.0984 179.7111 -59.2663 57.9783 -60.041 61.1195 178.9694 60.0915 -178.748 -60.8981 -179.7684 -58.608 59.242 59.8117 -61.1697 -179.057 -60.1248 178.8937 61.0064 179.7503 58.7689 -59.1184 -59.8655 61.3358 178.8541 59.8638 -178.9349 -61.4166 -179.9653 -58.764 58.7542 59.4941 -61.4403 -179.369 -60.1747 178.8909 60.9622 179.4084 58.474 -59.4547 -59.4363 61.5228 179.4367 60.1806 -178.8603 -60.9464 -179.4122 -58.4531 59.4608 -178.7239 62.9429 -54.4576 -56.606 -174.9392 67.6604 58.2408 -60.0924 -177.4928 177.3312 57.334 -61.7382 -63.9992 176.0036 56.9314 51.8994 -68.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:13,14,15,16,10,11,12,7,8,9,4,5,6,3,2,1/E:(5,6,7)(8,9,10)(11,12,13)/rA:41ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s2s13;s2;s1s15;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s15;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.680005 0.000000 7.308183 3.799917 0.000000 8.893694 5.783726 2.534697 0.000000 8.904995 5.793130 2.534689 2.520108 0.000000 9.842420 6.292614 2.534817 2.520149 2.520098 0.000000 7.507339 4.306873 1.547183 1.538722 2.949869 2.949915 0.000000 7.520681 4.319455 1.547064 2.949659 1.538652 2.949805 2.513205 0.000000 8.607225 4.967509 1.547071 2.949784 2.949608 1.538786 2.513283 2.513042 0.000000 9.049524 6.118292 2.961518 1.537695 1.537755 2.946848 2.508000 2.507856 3.548413 0.000000 9.968891 6.590800 2.961514 1.537763 2.946807 1.537656 2.507983 3.548387 2.507952 2.507543 0.000000 9.978887 6.599002 2.961524 2.946826 1.537654 1.537706 3.548560 2.507909 2.507834 2.507521 2.507504 0.000000 6.092986 2.441491 1.530950 3.888891 3.888881 3.889024 2.526096 2.526059 2.526074 4.361753 4.361762 4.361768 0.000000 4.791867 1.458032 2.516858 4.382895 4.406241 5.051430 2.965394 2.999657 3.883550 4.660608 5.271791 5.291101 1.522935 0.000000 2.392080 1.456052 4.916896 6.584909 6.611879 7.451235 5.175797 5.209957 6.238063 6.787914 7.603912 7.627132 3.745694 2.400204 0.000000 1.421618 2.448420 6.220638 8.024484 8.026598 8.732407 6.568548 6.571126 7.414424 8.278547 8.961153 8.963012 4.888812 3.750649 1.520403 0.000000 9.222531 6.348517 3.486470 1.095799 3.472605 3.472239 2.169769 3.941511 3.941323 2.168520 2.167988 3.937491 4.688276 4.992902 7.009570 8.451546 0.000000 9.241050 6.363061 3.486421 3.472685 1.095832 3.472222 3.941747 2.169690 3.941084 2.168698 3.937562 2.167893 4.688188 5.027826 7.052742 8.454868 4.308726 0.000000 10.743478 7.127189 3.486020 3.472509 3.472449 1.095625 3.941252 3.941163 2.169141 3.937722 2.168408 2.168461 4.687679 5.975084 8.361021 9.575481 4.307998 4.307964 0.000000 6.817674 3.981081 2.206058 2.131066 3.327642 3.942375 1.094529 2.776911 3.488281 2.716425 3.438816 4.280681 2.806910 2.639307 4.573146 6.031055 2.442646 4.139312 4.976759 0.000000 7.620034 4.428858 2.186941 2.171673 3.954868 3.350826 1.097404 3.478334 2.774609 3.465834 2.760555 4.300103 2.761803 3.307200 5.354301 6.631593 2.490417 4.988039 4.163085 1.763130 0.000000 7.644338 4.450990 2.186095 3.953994 2.170895 3.348716 3.477986 1.097559 2.772407 3.465389 4.298465 2.758655 2.761707 3.361069 5.412614 6.637406 4.987326 2.490110 4.160776 3.787546 4.334358 0.000000 6.829832 3.991829 2.206207 3.331945 2.134252 3.944216 2.779829 1.094500 3.488304 2.721553 4.284063 3.440755 2.804616 2.676515 4.610081 6.030571 4.143985 2.445208 4.978224 2.594850 3.789496 1.761586 0.000000 8.734299 5.091142 2.184810 3.344077 3.952148 2.168912 2.768728 3.477107 1.097664 4.294995 2.754163 3.464162 2.762369 4.170901 6.413320 7.493208 4.155843 4.985606 2.488740 3.787706 2.577339 3.776438 4.348713 0.000000 8.741944 5.098256 2.184653 3.952303 3.343868 2.169227 3.477223 2.768383 1.097660 4.294970 3.464429 2.754232 2.762092 4.187716 6.432300 7.494410 4.985809 4.155493 2.489186 4.348464 3.778361 2.574709 3.786110 1.761010 0.000000 8.470884 5.879520 3.350794 2.173138 2.173091 3.948656 2.757094 2.756873 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6.096966 8.530983 9.641369 4.348668 4.348494 0.000000 7.188808 4.197600 2.204097 2.184738 3.369246 3.985322 1.108417 2.792438 3.501641 2.775177 3.499099 4.338638 2.838214 2.805179 4.927003 6.320446 2.500227 4.186333 5.029238 0.000000 7.830476 4.553864 2.194594 2.197207 3.984501 3.371858 1.109912 3.501146 2.778193 3.505009 2.790594 4.340127 2.786686 3.410309 5.584860 6.746839 2.519504 5.028637 4.188493 1.783704 0.000000 7.932973 4.589517 2.194719 3.983017 2.195917 3.365530 3.500947 1.110303 2.773395 3.504667 4.335391 2.785998 2.792339 3.501683 5.635134 6.896867 5.027916 2.519609 4.181770 3.806248 4.354281 0.000000 7.251315 4.216985 2.204926 3.372974 2.186004 3.985165 2.794945 1.108231 3.500882 2.779218 4.340222 3.499311 2.839736 2.868260 4.956966 6.412191 4.191284 2.500285 5.028789 2.597300 3.807283 1.783988 0.000000 8.748504 5.068525 2.193967 3.357089 3.974753 2.193671 2.774437 3.494188 1.109703 4.325987 2.780895 3.502348 2.744116 4.193131 6.462234 7.425347 4.175969 5.020388 2.515992 3.791658 2.564484 3.783908 4.359183 0.000000 8.783662 5.079592 2.194785 3.975551 3.358793 2.194295 3.495560 2.774064 1.109999 4.327348 3.502098 2.783667 2.745553 4.222235 6.477774 7.479128 5.020868 4.178093 2.516556 4.359775 3.788032 2.559768 3.790122 1.784242 0.000000 9.055524 6.195187 3.386207 2.197091 2.197058 3.983350 2.784031 2.784862 4.324766 1.109065 3.503920 3.504029 4.607944 4.721936 6.823707 8.327894 2.521986 2.521340 5.031706 2.563784 3.795901 3.797448 2.568871 5.051362 5.052544 0.000000 10.635058 7.496187 4.012026 2.195748 2.195733 3.365884 3.503395 3.503644 4.325344 1.108847 2.782141 2.782120 5.501481 6.022168 8.322109 9.784231 2.523968 2.523937 4.191442 3.783140 4.359882 4.358991 3.786958 5.051923 5.053471 1.784492 0.000000 10.310781 6.820505 3.394830 2.193912 3.983386 2.195904 2.788249 4.336100 2.783537 3.503225 1.108933 3.504743 4.566171 5.643212 8.001613 9.148247 2.519592 5.030060 2.521512 3.790532 2.580219 5.059496 5.068691 2.571315 3.793875 4.358338 3.792898 0.000000 11.290856 7.811842 4.018653 2.195316 3.368715 2.196930 3.507075 4.337239 3.502047 2.784095 1.108777 2.785185 5.483119 6.474939 8.921383 10.209103 2.522870 4.190560 2.529104 4.349995 3.800931 5.061557 5.062003 3.793108 4.358026 3.794380 2.571281 1.784930 0.000000 10.387270 6.844382 3.397933 3.984642 2.194238 2.196082 4.338645 2.788451 2.786061 3.503689 3.505067 1.109038 4.571674 5.698926 8.035710 9.258702 5.030979 2.519660 2.521824 5.068011 5.065313 2.575745 3.789858 3.795961 2.575806 4.358673 3.792823 4.359382 3.795785 0.000000 11.331722 7.823727 4.019778 3.369035 2.195348 2.196811 4.338289 3.506760 3.502924 2.784035 2.785077 1.108806 5.485413 6.503239 8.939006 10.267290 4.190425 2.523324 2.529265 5.059692 5.065850 3.797099 4.350888 4.357745 3.795898 3.794197 2.570936 3.795620 2.574155 1.784738 0.000000 6.332620 2.692338 2.174164 4.730493 4.211131 4.182825 3.522949 2.787737 2.741179 5.030201 5.007695 4.521296 1.113080 2.170172 4.080954 5.041648 5.643919 4.887804 4.841081 3.843606 3.798269 2.539774 3.162798 3.074713 2.486048 5.265160 6.049990 5.224786 6.031716 4.397487 5.628193 0.000000 6.312079 2.691166 2.186607 4.254078 4.740501 4.170215 2.845100 3.529458 2.713400 5.065540 4.537624 4.997113 1.108988 2.156587 4.089974 4.979594 4.943977 5.651675 4.814507 3.240138 2.603910 3.779493 3.868146 2.456672 3.017524 5.313273 6.082305 4.413582 5.644087 5.197977 6.025206 1.779453 0.000000 4.998850 2.098111 2.919858 4.302233 4.867098 5.393814 2.829717 3.630394 4.303691 4.795770 5.331031 5.796862 2.184938 1.106927 2.726286 4.068626 4.699370 5.563931 6.340084 2.256608 2.963862 4.207134 3.223773 4.411563 4.806330 4.498336 5.879931 5.433773 6.330491 6.200406 6.733185 3.091842 2.491326 0.000000 5.077049 2.166823 2.861931 4.688393 4.260256 5.360276 3.437879 2.828064 4.302248 4.650147 5.676454 5.328989 2.194396 1.118615 2.758207 4.214770 5.341446 4.685831 6.330760 2.961673 4.009480 3.086382 2.201702 4.782399 4.491437 4.314247 5.739542 6.066827 6.610645 5.499079 6.310089 2.564226 3.092600 1.786277 0.000000 4.032084 1.031127 4.121761 6.456964 6.149571 6.478037 5.007277 4.604735 5.031474 6.754700 7.056313 6.776935 2.641711 2.083414 2.088713 2.718307 7.163936 6.683788 7.191804 4.858117 5.124933 4.430783 4.428548 5.149776 4.876631 6.653723 7.850077 7.168551 8.115204 6.689888 7.869741 2.404267 2.917807 2.967168 2.550344 0.000000 2.662871 2.107619 5.222386 6.706051 7.046409 7.764331 5.267162 5.693938 6.555445 7.056180 7.774622 8.070417 4.115182 2.673442 1.106036 2.157149 7.008486 7.558668 8.678833 4.570869 5.308726 6.022163 5.067190 6.607452 6.851321 6.567776 8.130880 7.836810 8.770529 8.335681 9.037587 4.619308 4.294974 2.443857 2.991766 2.982432 0.000000 2.565723 2.184026 5.392256 7.217283 6.911802 7.938757 5.849643 5.469561 6.714283 7.251206 8.237296 7.971598 4.256333 2.861710 1.117074 2.165526 7.718216 7.222302 8.846854 5.222126 6.145130 5.514025 4.779255 6.986109 6.764541 6.762064 8.327857 8.481942 9.211570 8.034332 8.971022 4.376787 4.750637 3.233411 2.677929 2.513177 1.785299 0.000000 2.137860 2.710489 6.548320 8.708312 8.534781 8.962287 7.202753 6.992435 7.505212 9.021875 9.428599 9.269222 5.063401 4.144794 2.181350 1.113586 9.272299 8.990923 9.673628 6.847563 7.197882 6.834766 6.617776 7.506322 7.363435 8.751738 10.128579 9.457084 10.497929 9.182977 10.352804 4.912684 5.129611 4.642439 4.487340 2.517342 3.085806 2.559053 0.000000 2.147836 2.733616 6.485858 8.336029 8.692708 8.898474 6.790989 7.223690 7.467064 8.897538 9.100011 9.428294 5.040594 4.070655 2.169367 1.109001 8.723325 9.300512 9.624219 6.390005 6.563935 7.317970 6.857300 7.272526 7.559273 8.612323 9.997118 8.965539 10.180397 9.531578 10.479218 5.241525 4.829838 4.159330 4.705620 3.097866 2.465247 3.083697 1.803056 0.000000 0.989551 4.476108 8.340104 10.153496 10.240134 10.859915 8.660748 8.762337 9.475196 10.475879 11.083827 11.163733 6.956742 5.739349 3.280306 2.029959 10.516787 10.659197 11.660137 8.074290 8.604688 8.783093 8.183836 9.437335 9.501786 10.009694 11.567323 11.075539 12.128558 11.213347 12.202649 7.049466 6.984235 5.855910 5.995494 4.689230 3.547798 3.506751 2.437592 2.403693 0.000000 1.4454677 0.1883045 0.1862543 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= 204 204 204 204 204 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 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= 10731 NPrTT= 53061 LenC2= 9603 LenP2D= 31582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.44D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 204 204 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -677.115214616667 -677.194874626480 -0.079660009813 -677.508736117336 -0.313861490856 -677.513555427994 -0.004819310658 -677.516985063282 -0.003429635289 -677.517066394491 -0.000081331208 -677.517085563206 -0.000019168715 -677.517712467706 -0.000626904500 -677.517714215868 -0.000001748162 -677.517714185615 0.000000030252 -677.517714342991 -0.000000157376 -677.517714345409 -0.000000002417 -677.517714346139 -0.000000000730 -677.517714346173 -0.000000000035 -677.517714346158 0.000000000015 -677.517714346 15 6.749303940197e+02 -3.956043308381e+03 1.413764100109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283402. IVT= 153452 IEndB= 153452 NGot= 939524096 MDV= 693937555 LenX= 693937555 LenY= 693893014 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.82399536e-03 4.66147596e-01 -4.12234867e-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 8 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 1 1 1 -0.009808730 -0.031043595 -0.000299073 -0.007135509 0.007032198 0.011775054 -0.000940718 0.000000206 -0.000868892 0.002129531 0.004421712 -0.001618943 0.001914632 0.004044857 0.001867144 -0.001695008 -0.001017589 -0.000122745 0.007470660 -0.003517788 0.000718531 0.007630048 -0.003720617 -0.000993313 0.001882106 -0.002512829 0.000014044 0.000731851 -0.002754574 -0.000029780 0.002912102 -0.000141478 0.001708601 0.002768562 -0.000420398 -0.001913646 0.003911371 -0.006876388 0.002633643 -0.006638367 0.014604809 0.002340072 -0.011692671 0.002267405 0.000288417 0.008927420 0.009865708 0.003376860 0.000612152 -0.004448599 0.006374525 0.000756121 -0.004300907 -0.006485090 0.005373219 0.005848832 0.000134701 -0.007534646 -0.003799010 -0.001348290 -0.001905365 0.005168867 0.005642078 -0.001656023 0.005528630 -0.005668967 -0.007420059 -0.003841896 0.001293541 -0.002323200 0.003565270 0.006530066 -0.002122407 0.003910084 -0.006546691 -0.005424467 -0.005988218 -0.000136446 0.006991072 -0.003128200 -0.000018872 -0.000857632 0.004282393 0.006551944 0.007257941 -0.002851816 0.000137224 -0.000775961 0.004565952 -0.006515256 0.007331267 -0.002888313 -0.000174069 -0.001112762 0.004134972 -0.007288751 -0.002519543 0.002397036 0.005294135 0.001500191 -0.004004300 0.005229725 0.008100577 -0.012089853 -0.008972576 -0.001247627 0.008596504 -0.006516440 0.001391532 -0.000801479 0.006086112 -0.002403277 -0.011232584 -0.009657616 0.005696209 0.010779566 -0.009536596 0.006829043 0.010066140 0.006799310 -0.016903632 0.000299289 -0.000083674 0.031043595 0.006185127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -677.531897408915 -677.531903308956 -0.000005900042 -677.531903268349 0.000000040607 -677.531903347657 -0.000000079307 -677.531903348907 -0.000000001251 -677.531903349165 -0.000000000258 -677.531903349179 -0.000000000013 -677.531903349 7 6.738946800469e+02 -3.914043681059e+03 1.393439643115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283402. IVT= 153452 IEndB= 153452 NGot= 939524096 MDV= 693937555 LenX= 693937555 LenY= 693893014 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.754442 -13.974041 -9.937817 -9.909796 -9.909288 -9.899663 -9.890015 -9.889856 -9.889799 -9.882636 -9.879730 -9.879616 -9.879387 -9.879266 -9.879193 -9.878921 -0.919232 -0.814753 -0.780912 -0.710265 -0.684116 -0.683968 -0.668238 -0.619579 -0.590960 -0.590773 -0.547871 -0.538175 -0.514345 -0.512644 -0.488656 -0.457177 -0.451844 -0.427476 -0.399015 -0.394931 -0.393356 -0.392245 -0.390984 -0.387956 -0.369608 -0.356447 -0.351312 -0.349630 -0.336939 -0.334311 -0.332524 -0.315787 -0.309257 -0.306350 -0.294092 -0.276869 -0.276162 -0.274539 -0.273110 -0.268251 -0.266566 -0.234761 -0.231420 -0.230567 -0.213232 -0.162127 0.035412 0.069020 0.077547 0.097222 0.098188 0.108797 0.111480 0.117165 0.120640 0.123865 0.127021 0.130454 0.132540 0.136583 0.138256 0.148705 0.149643 0.153766 0.166390 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16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13237 0.85950 0.94510 0.91815 0.96405 1.11612 1.35161 0.20733 0.42817 0.53830 1.15937 0.83099 0.83287 0.77119 0.89432 1.00062 1.14372 0.09480 0.23582 0.33162 1.17437 0.81400 0.71984 0.50638 0.85853 0.85523 0.85428 -0.05460 -0.10606 -0.10241 1.17433 0.81412 0.71855 0.59697 0.85260 0.86889 0.88764 0.02675 0.06043 0.10981 1.17433 0.81412 0.71880 0.59504 0.85294 0.86831 0.88775 0.02705 0.05713 0.11031 1.17433 0.81412 0.71868 0.59568 0.87176 0.88536 0.85214 0.07424 0.09890 0.01416 1.17430 0.81413 0.71848 0.67773 0.87585 0.89932 0.88240 0.12249 0.20412 0.17347 1.17430 0.81412 0.71874 0.67294 0.87551 0.90052 0.88035 0.12650 0.20609 0.17250 1.17431 0.81411 0.71940 0.66554 0.86384 0.87524 0.91445 0.07344 0.16305 0.26991 1.17431 0.81419 0.72066 0.64824 0.91289 0.88319 0.85686 0.21788 0.16719 0.05578 1.17431 0.81419 0.72102 0.64693 0.89543 0.87490 0.88324 0.18094 0.10807 0.15152 1.17431 0.81419 0.72105 0.64714 0.89479 0.87537 0.88339 0.18090 0.10998 0.15049 1.17430 0.81408 0.72069 0.67923 0.86375 0.87564 0.91875 0.08755 0.15352 0.21603 1.17433 0.81421 0.72877 0.63437 0.80367 0.88347 0.93957 0.02881 0.13412 0.26815 1.17432 0.81426 0.73442 0.60346 0.81881 0.86629 0.94972 0.01859 0.11199 0.25332 1.17444 0.81420 0.74545 0.61394 0.78373 0.83424 0.95412 0.07299 0.12130 0.21205 0.51892 0.28675 0.51897 0.28716 0.51892 0.28837 0.51648 0.28049 0.51458 0.28562 0.51475 0.29125 0.51612 0.28255 0.51475 0.28604 0.51483 0.28848 0.51496 0.29270 0.51502 0.29032 0.51502 0.29271 0.51512 0.29001 0.51505 0.29357 0.51509 0.28973 0.51296 0.30902 0.51175 0.26730 0.51814 0.25559 0.51525 0.29035 0.50732 0.25678 0.51477 0.26295 0.51147 0.28710 0.51567 0.30800 0.51420 0.27638 0.49062 0.16414 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 O 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 H H H -0.460706 -0.295323 0.480461 -0.110100 -0.105774 -0.099366 -0.542284 -0.541571 -0.533262 -0.451179 -0.450562 -0.451615 -0.503536 -0.409480 -0.345176 -0.326459 0.194322 0.193869 0.192718 0.203035 0.199791 0.194004 0.201331 0.199218 0.196684 0.192342 0.194653 0.192265 0.194878 0.191387 0.195178 0.178022 0.220950 0.226276 0.194407 0.235902 0.222285 0.201427 0.176336 0.209415 0.345235 0.00000 7.20926492e-02 5.14931444e-01 -2.00240115e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1832 1.3088 -0.5090 1.4162 -93.7660 -101.3664 -99.2717 -10.6642 0.3871 -2.0209 4.3687 -3.2317 -1.1370 -10.6642 0.3871 -2.0209 -89.4555 1.2649 4.1817 11.2346 76.0570 12.8238 1.0569 3.2207 -0.7539 6.8319 -5441.4030 -684.6088 -588.3355 -487.1749 -136.8827 55.0205 -1.2850 -9.9467 0.5029 -1279.6314 -1214.8004 -203.3326 -23.3522 4.4272 14.6762 0 -677.5319033 8.993E-9 2.494E-5 3.2480127,-2.4026683,-0.8453444,-7.9285605,0.2878137,-1.5024552 C01 [X(C14H25N1O1)] 0.0720926 0.5149314 -0.2002401 @ -0.000007018 0.000009438 -0.000049656 0.000082712 0.000029122 0.000028137 -0.000100685 0.000000259 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0.000000928 -0.000012362 0.000007222 -0.000008801 -0.000020817 0.000005454 -0.000001482 0.000013162 0.000005929 -0.000003794 0.000002287 -0.000006852 -0.000007270 -0.000019021 0.000003309 -0.000002089 -0.000004944 0.000000657 -0.000000224 0.000014799 -0.000014748 -0.000006905 0.000041486 0.000011180 0.000003551 0.000050303 0.000022000 -0.000000780 0.000008113 0.000002319 0.000002170 0.000017352 -0.000010357 -0.000019799 0.000043249 0.000035971 198.15589999999992 AuxInfo=1/0/N:13,14,15,16,10,11,12,7,8,9,4,5,6,3,2,1/E:(5,6,7)(8,9,10)(11,12,13)/rA:41ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s2s13;s2;s1s15;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s15;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000026568 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:13,14,15,16,10,11,12,7,8,9,4,5,6,3,2,1/E:(5,6,7)(8,9,10)(11,12,13)/rA:41ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s2s13;s2;s1s15;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s15;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17107.inp" -scrdir="/scratch/" chk=000026568-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 000026568 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 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 1 1 1 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 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 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 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| 0.000742 0.000160 0.094465 0.027079 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.029340e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1169.1774313203 210 484 210 62 62 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 0 198.15589999999992 AuxInfo=1/0/N:13,14,15,16,10,11,12,7,8,9,4,5,6,3,2,1/E:(5,6,7)(8,9,10)(11,12,13)/rA:41ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s2s13;s2;s1s15;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s15;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.727366 0.000000 7.515279 3.910441 0.000000 9.283359 5.999646 2.560652 0.000000 9.331851 6.014261 2.561521 2.536690 0.000000 10.061154 6.396202 2.568819 2.534540 2.533694 0.000000 7.815896 4.494173 1.559321 1.553109 2.972452 2.974711 0.000000 7.873761 4.513683 1.559920 2.972306 1.553121 2.972849 2.531989 0.000000 8.721050 5.006724 1.560898 2.961847 2.961928 1.551779 2.525365 2.524113 0.000000 9.549295 6.388040 2.998565 1.553420 1.553429 2.971603 2.534176 2.534522 3.573476 0.000000 10.264516 6.750215 3.006250 1.551684 2.972828 1.553361 2.538566 3.585767 2.531833 2.534256 0.000000 10.308879 6.763827 3.007817 2.973628 1.551574 1.553132 3.587380 2.538009 2.532970 2.534495 2.535798 0.000000 6.191093 2.483305 1.553947 3.947556 3.949891 3.922359 2.575760 2.578791 2.530714 4.440236 4.417114 4.419962 0.000000 4.890965 1.482072 2.631322 4.589474 4.628136 5.193925 3.133807 3.190232 3.959860 4.913490 5.451152 5.484339 1.542374 0.000000 2.406052 1.479000 5.113078 6.950383 6.972162 7.666261 5.481276 5.509185 6.359427 7.222953 7.896412 7.916119 3.834710 2.486783 0.000000 1.473092 2.471432 6.369613 8.308454 8.378273 8.862337 6.792947 6.878237 7.456372 8.679246 9.148738 9.212730 4.946834 3.820110 1.531866 0.000000 9.651018 6.584884 3.518126 1.108406 3.501478 3.499707 2.185593 3.973571 3.964433 2.189755 2.188219 3.977145 4.753286 5.203239 7.409296 8.759699 0.000000 9.730211 6.607217 3.519041 3.501353 1.108462 3.499094 3.973237 2.185724 3.964740 2.189528 3.976648 2.188219 4.756344 5.261110 7.443682 8.872408 4.348692 0.000000 10.902206 7.192244 3.525399 3.500415 3.499870 1.108411 3.975316 3.973600 2.186131 3.977814 2.191424 2.191428 4.713021 6.096967 8.530984 9.641370 4.348668 4.348494 0.000000 7.188808 4.197601 2.204097 2.184737 3.369246 3.985322 1.108417 2.792439 3.501641 2.775177 3.499099 4.338637 2.838214 2.805179 4.927004 6.320447 2.500227 4.186333 5.029238 0.000000 7.830477 4.553865 2.194594 2.197207 3.984501 3.371858 1.109913 3.501147 2.778193 3.505010 2.790593 4.340127 2.786686 3.410310 5.584861 6.746840 2.519503 5.028637 4.188493 1.783705 0.000000 7.932973 4.589518 2.194719 3.983017 2.195916 3.365531 3.500946 1.110302 2.773395 3.504667 4.335391 2.785997 2.792340 3.501684 5.635134 6.896867 5.027915 2.519608 4.181771 3.806248 4.354281 0.000000 7.251314 4.216985 2.204926 3.372974 2.186004 3.985166 2.794944 1.108232 3.500882 2.779218 4.340222 3.499311 2.839736 2.868260 4.956965 6.412191 4.191284 2.500285 5.028790 2.597300 3.807283 1.783988 0.000000 8.748504 5.068525 2.193967 3.357088 3.974753 2.193670 2.774437 3.494188 1.109702 4.325987 2.780895 3.502347 2.744116 4.193131 6.462235 7.425347 4.175969 5.020388 2.515992 3.791658 2.564484 3.783908 4.359183 0.000000 8.783663 5.079592 2.194786 3.975551 3.358794 2.194296 3.495560 2.774064 1.109999 4.327349 3.502098 2.783668 2.745553 4.222236 6.477774 7.479128 5.020868 4.178094 2.516556 4.359776 3.788032 2.559768 3.790123 1.784242 0.000000 9.055524 6.195187 3.386207 2.197091 2.197058 3.983350 2.784031 2.784863 4.324765 1.109065 3.503920 3.504028 4.607944 4.721936 6.823707 8.327894 2.521986 2.521340 5.031706 2.563783 3.795901 3.797447 2.568870 5.051361 5.052544 0.000000 10.635058 7.496186 4.012026 2.195748 2.195732 3.365884 3.503394 3.503644 4.325344 1.108846 2.782141 2.782119 5.501481 6.022168 8.322108 9.784231 2.523968 2.523936 4.191442 3.783139 4.359882 4.358990 3.786958 5.051922 5.053471 1.784492 0.000000 10.310781 6.820505 3.394830 2.193912 3.983386 2.195904 2.788250 4.336101 2.783537 3.503225 1.108933 3.504742 4.566171 5.643213 8.001614 9.148248 2.519592 5.030059 2.521512 3.790532 2.580219 5.059496 5.068691 2.571315 3.793875 4.358338 3.792898 0.000000 11.290857 7.811843 4.018653 2.195316 3.368715 2.196930 3.507075 4.337240 3.502047 2.784095 1.108777 2.785185 5.483120 6.474939 8.921384 10.209104 2.522870 4.190560 2.529105 4.349995 3.800931 5.061557 5.062004 3.793108 4.358027 3.794380 2.571281 1.784930 0.000000 10.387269 6.844382 3.397933 3.984641 2.194237 2.196082 4.338644 2.788450 2.786061 3.503689 3.505067 1.109037 4.571674 5.698926 8.035710 9.258702 5.030978 2.519660 2.521824 5.068011 5.065313 2.575745 3.789858 3.795960 2.575806 4.358673 3.792822 4.359381 3.795785 0.000000 11.331722 7.823727 4.019778 3.369035 2.195348 2.196811 4.338289 3.506760 3.502924 2.784035 2.785077 1.108806 5.485413 6.503239 8.939006 10.267290 4.190425 2.523325 2.529265 5.059692 5.065850 3.797099 4.350888 4.357744 3.795898 3.794197 2.570936 3.795619 2.574155 1.784737 0.000000 6.332620 2.692338 2.174164 4.730492 4.211130 4.182825 3.522949 2.787737 2.741179 5.030201 5.007695 4.521296 1.113080 2.170172 4.080954 5.041648 5.643919 4.887804 4.841081 3.843607 3.798269 2.539775 3.162798 3.074713 2.486048 5.265159 6.049989 5.224787 6.031717 4.397487 5.628193 0.000000 6.312079 2.691166 2.186608 4.254078 4.740501 4.170215 2.845100 3.529458 2.713400 5.065541 4.537624 4.997113 1.108988 2.156588 4.089974 4.979594 4.943977 5.651675 4.814507 3.240138 2.603911 3.779493 3.868146 2.456673 3.017525 5.313273 6.082305 4.413583 5.644088 5.197977 6.025206 1.779454 0.000000 4.998851 2.098111 2.919858 4.302232 4.867097 5.393815 2.829717 3.630394 4.303691 4.795770 5.331031 5.796861 2.184938 1.106927 2.726287 4.068627 4.699369 5.563931 6.340084 2.256608 2.963862 4.207135 3.223773 4.411563 4.806330 4.498335 5.879931 5.433773 6.330491 6.200406 6.733185 3.091842 2.491326 0.000000 5.077049 2.166823 2.861931 4.688393 4.260256 5.360277 3.437879 2.828064 4.302248 4.650148 5.676454 5.328989 2.194396 1.118615 2.758206 4.214770 5.341446 4.685831 6.330761 2.961673 4.009481 3.086382 2.201702 4.782399 4.491437 4.314247 5.739541 6.066827 6.610646 5.499079 6.310089 2.564226 3.092600 1.786278 0.000000 4.032084 1.031126 4.121760 6.456963 6.149570 6.478037 5.007276 4.604734 5.031474 6.754700 7.056313 6.776934 2.641710 2.083413 2.088714 2.718307 7.163935 6.683787 7.191804 4.858117 5.124933 4.430783 4.428547 5.149776 4.876631 6.653723 7.850076 7.168551 8.115204 6.689888 7.869741 2.404267 2.917807 2.967168 2.550343 0.000000 2.662870 2.107619 5.222386 6.706051 7.046409 7.764332 5.267162 5.693938 6.555445 7.056181 7.774622 8.070417 4.115182 2.673442 1.106035 2.157149 7.008487 7.558668 8.678834 4.570869 5.308727 6.022164 5.067190 6.607452 6.851321 6.567776 8.130880 7.836810 8.770530 8.335681 9.037587 4.619309 4.294974 2.443857 2.991766 2.982431 0.000000 2.565723 2.184026 5.392256 7.217282 6.911801 7.938757 5.849642 5.469560 6.714283 7.251206 8.237295 7.971598 4.256333 2.861710 1.117074 2.165527 7.718216 7.222302 8.846854 5.222126 6.145131 5.514026 4.779254 6.986109 6.764541 6.762064 8.327856 8.481942 9.211571 8.034332 8.971022 4.376787 4.750637 3.233412 2.677929 2.513178 1.785299 0.000000 2.137860 2.710489 6.548320 8.708312 8.534780 8.962287 7.202752 6.992435 7.505212 9.021875 9.428599 9.269221 5.063400 4.144794 2.181351 1.113586 9.272299 8.990923 9.673628 6.847563 7.197882 6.834766 6.617776 7.506322 7.363434 8.751738 10.128578 9.457084 10.497929 9.182977 10.352803 4.912684 5.129610 4.642440 4.487339 2.517342 3.085805 2.559053 0.000000 2.147836 2.733616 6.485859 8.336029 8.692708 8.898474 6.790989 7.223690 7.467064 8.897539 9.100011 9.428294 5.040594 4.070655 2.169367 1.109001 8.723325 9.300512 9.624220 6.390006 6.563936 7.317971 6.857300 7.272526 7.559273 8.612323 9.997118 8.965539 10.180398 9.531578 10.479219 5.241525 4.829838 4.159331 4.705620 3.097866 2.465247 3.083698 1.803056 0.000000 0.989552 4.476108 8.340104 10.153496 10.240134 10.859915 8.660749 8.762338 9.475197 10.475880 11.083828 11.163734 6.956742 5.739349 3.280307 2.029960 10.516788 10.659197 11.660138 8.074291 8.604689 8.783094 8.183836 9.437335 9.501786 10.009694 11.567323 11.075540 12.128559 11.213348 12.202650 7.049467 6.984235 5.855911 5.995494 4.689231 3.547798 3.506752 2.437593 2.403693 0.000000 C14H25NO 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 0 198.15589999999992 AuxInfo=1/0/N:13,14,15,16,10,11,12,7,8,9,4,5,6,3,2,1/E:(5,6,7)(8,9,10)(11,12,13)/rA:41ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s2s13;s2;s1s15;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s15;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4454676 0.1883045 0.1862543 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= 10731 NPrTT= 53061 LenC2= 9603 LenP2D= 31582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.44D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -677.158583812555 -677.228114860935 -0.069531048381 -677.522808179690 -0.294693318755 -677.527347790444 -0.004539610754 -677.531533029319 -0.004185238875 -677.531677971943 -0.000144942624 -677.531698038996 -0.000020067053 -677.531870576699 -0.000172537702 -677.531871666713 -0.000001090015 -677.531871630800 0.000000035914 -677.531871823286 -0.000000192486 -677.531871826558 -0.000000003272 -677.531871826800 -0.000000000242 -677.531871826797 0.000000000003 -677.531871826793 0.000000000004 -677.531871827 15 6.738948251230e+02 -3.914043773821e+03 1.393439645551e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283758. IVT= 153808 IEndB= 153808 NGot= 939524096 MDV= 693937199 LenX= 693937199 LenY= 693892658 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= 22155 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250141834. 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= 22155 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= 9.18D-15 1.00D-09 XBig12= 1.37D+02 2.19D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.18D-15 1.00D-09 XBig12= 9.72D+00 4.54D-01. 123 vectors produced by pass 2 Test12= 9.18D-15 1.00D-09 XBig12= 1.72D-02 1.54D-02. 123 vectors produced by pass 3 Test12= 9.18D-15 1.00D-09 XBig12= 3.14D-06 1.64D-04. 52 vectors produced by pass 4 Test12= 9.18D-15 1.00D-09 XBig12= 1.68D-10 2.23D-06. 3 vectors produced by pass 5 Test12= 9.18D-15 1.00D-09 XBig12= 1.47D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 547 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.081 0.692 137.169 0.126 -0.312 131.606 248.743 -0.773 235.820 0.015 -1.123 226.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2941.500S 2017-04-28T19:08:59.000+02:00 -18.75444 -13.97404 -9.93782 -9.90980 -9.90929 -9.89965 -9.89001 -9.88985 -9.88980 -9.88263 -9.87973 -9.87962 -9.87939 -9.87926 -9.87919 -9.87892 -0.91923 -0.81475 -0.78091 -0.71027 -0.68412 -0.68397 -0.66824 -0.61958 -0.59096 -0.59078 -0.54787 -0.53817 -0.51435 -0.51264 -0.48866 -0.45718 -0.45184 -0.42747 -0.39901 -0.39493 -0.39335 -0.39225 -0.39098 -0.38795 -0.36961 -0.35645 -0.35131 -0.34963 -0.33694 -0.33431 -0.33253 -0.31579 -0.30925 -0.30635 -0.29409 -0.27687 -0.27616 -0.27454 -0.27311 -0.26825 -0.26657 -0.23476 -0.23142 -0.23057 -0.21323 -0.16213 0.03541 0.06902 0.07755 0.09722 0.09819 0.10880 0.11148 0.11717 0.12064 0.12387 0.12702 0.13045 0.13254 0.13658 0.13825 0.14871 0.14964 0.15377 0.16639 0.17035 0.17377 0.17594 0.18618 0.19177 0.19583 0.19904 0.20212 0.20468 0.20776 0.21177 0.21734 0.22443 0.22835 0.23365 0.23465 0.24363 0.24788 0.24960 0.25378 0.26482 0.27176 0.27795 0.28235 0.28812 0.29028 0.30143 0.30395 0.31209 0.31627 0.32998 0.34336 0.35508 0.35925 0.36291 0.37939 0.38280 0.39755 0.40555 0.41137 0.42756 0.42941 0.43201 0.46214 0.46918 0.47269 0.47494 0.47938 0.49217 0.50868 0.51328 0.52079 0.53647 0.54208 0.54933 0.56406 0.57076 0.57814 0.61507 0.66077 0.67280 0.67883 0.70248 0.72890 0.73624 0.73792 0.77052 0.80115 0.82383 0.82687 0.84099 0.84976 0.86586 0.89048 0.90457 0.92503 0.95162 0.95318 0.95411 0.98058 1.00829 1.02052 1.03717 1.04682 1.05211 1.05406 1.06073 1.07348 1.07744 1.09989 1.11608 1.13889 1.14140 1.14961 1.17984 1.19169 1.20187 1.21174 1.21692 1.22961 1.25006 1.25086 1.27643 1.30142 1.31314 1.38775 1.40003 1.42557 1.48121 1.49639 1.51007 1.58897 1.65156 22.45465 22.51546 22.57729 22.60504 22.60686 22.61298 22.64056 22.68871 22.68926 22.69462 22.69617 22.70961 22.71312 22.72901 31.52733 41.47804 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 O 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 H H H -0.460707 -0.295335 0.480896 -0.110795 -0.105874 -0.098856 -0.542129 -0.541585 -0.533878 -0.450698 -0.450432 -0.451940 -0.503445 -0.409509 -0.345179 -0.326484 0.194412 0.193937 0.192599 0.202997 0.199774 0.193942 0.201284 0.199338 0.196770 0.192283 0.194550 0.192286 0.194893 0.191413 0.195222 0.178002 0.220930 0.226283 0.194400 0.235905 0.222291 0.201433 0.176343 0.209428 0.345235 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 O N C C C C C C C C C C C C C C -0.115471 -0.059431 0.480896 0.083616 0.088064 0.093743 -0.139359 -0.146359 -0.137770 -0.063865 -0.063253 -0.065304 -0.104514 0.011175 0.078545 0.059288 0.00000 6.32343050e-02 -5.27445707e-01 1.68212305e-01 1.86080833e+02 6.92217500e-01 1.37169188e+02 1.25961207e-01 -3.11715716e-01 1.31606118e+02 -27.9708 -0.0006 0.0003 0.0006 5.8576 17.5981 26.1582 35.6884 59.0412 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 16.6903 34.4850 57.6258 88.3800 103.9501 137.7229 169.6117 199.8631 241.0824 250.1520 269.9589 296.8562 346.5749 354.0820 393.8981 396.3812 411.2397 418.5087 431.3784 463.4915 467.0987 604.4270 640.0074 641.6091 696.9340 707.9067 768.1707 771.6953 802.9302 813.4695 829.3099 866.9266 870.4853 875.7170 911.7937 920.7972 940.9688 958.7753 968.0197 973.3323 983.6319 1008.7779 1018.7067 1031.1093 1047.0228 1049.4188 1058.9194 1065.4271 1099.2399 1100.3041 1104.7561 1107.3735 1112.2037 1120.3065 1139.9782 1145.3432 1161.4025 1181.2825 1193.9549 1210.0883 1226.4213 1254.2194 1262.2736 1272.5350 1282.5918 1286.0270 1292.1353 1298.0318 1304.4421 1308.1256 1312.6572 1315.4702 1325.4986 1334.0457 1341.7293 1346.5825 1355.3792 1357.5820 1365.1560 1381.2684 1419.2019 1446.5580 1451.3729 1454.3545 1456.4826 1461.3514 1465.5462 1467.4734 1477.7599 1483.4230 1488.6693 1497.6523 2862.6948 2891.9975 2929.6445 2936.8572 2949.9337 2952.7179 2957.5197 2959.4099 2960.4516 2960.9613 2988.1416 2988.9382 2998.1521 3001.2941 3001.6495 3006.3495 3012.9850 3013.8251 3019.8790 3021.9567 3023.3096 3024.9008 3037.4685 3412.6288 3576.4165 2.6685 2.4597 4.5688 3.5234 1.9571 3.2119 3.0725 4.8669 2.0769 1.0876 2.8910 1.9712 2.5387 2.0757 4.6376 4.6690 2.5274 1.7496 1.7472 3.0484 2.5304 3.5371 3.8636 3.8071 1.4257 3.0321 2.5752 1.5764 2.4870 2.3452 1.1321 1.5929 1.5813 1.5597 3.1664 1.9688 2.2979 2.1476 2.6352 3.7504 2.5991 2.4564 2.0131 2.2449 1.9029 1.7580 1.7240 2.2646 1.5502 1.3861 1.1247 1.1941 1.0334 1.3098 3.0640 4.1826 1.1575 1.2289 1.1567 1.2522 1.3239 1.5275 1.3645 1.2032 1.6604 1.7337 1.8040 1.4266 2.2103 1.6536 1.5951 1.3976 1.3256 1.3732 1.4243 1.4513 1.4653 1.5793 1.5798 1.4205 1.5173 1.0898 1.0820 1.1988 1.0845 1.0917 1.0895 1.0947 1.0737 1.0900 1.0912 1.0805 1.0708 1.0705 1.0614 1.0630 1.0599 1.0603 1.0655 1.0606 1.0609 1.0608 1.0834 1.0835 1.0886 1.0960 1.0833 1.1019 1.1016 1.1019 1.0992 1.1001 1.0990 1.1020 1.0939 1.0737 1.0666 0.0004 0.0017 0.0089 0.0162 0.0125 0.0359 0.0521 0.1145 0.0711 0.0401 0.1241 0.1023 0.1797 0.1533 0.4239 0.4322 0.2518 0.1805 0.1916 0.3858 0.3253 0.7614 0.9324 0.9234 0.4080 0.8952 0.8953 0.5531 0.9447 0.9143 0.4588 0.7053 0.7060 0.7047 1.5510 0.9835 1.1988 1.1631 1.4549 2.0934 1.4816 1.4728 1.2309 1.4062 1.2291 1.1407 1.1390 1.5145 1.1036 0.9887 0.8088 0.8627 0.7532 0.9686 2.3460 3.2327 0.9199 1.0103 0.9715 1.0803 1.1732 1.4157 1.2809 1.1479 1.6093 1.6894 1.7746 1.4162 2.2159 1.6672 1.6193 1.4249 1.3722 1.4398 1.5107 1.5505 1.5860 1.7150 1.7347 1.5968 1.8006 1.3436 1.3429 1.4939 1.3554 1.3736 1.3787 1.3889 1.3814 1.4132 1.4247 1.4278 5.1701 5.2752 5.3673 5.4020 5.4342 5.4465 5.4912 5.4731 5.4781 5.4797 5.6994 5.7033 5.7655 5.8167 5.7505 5.8679 5.8921 5.8971 5.9063 5.9191 5.9186 5.9411 5.9464 7.3676 8.0377 1.0643 1.6528 0.8540 2.2875 10.7891 2.5913 12.1913 0.7006 3.7270 150.2235 6.5303 0.1634 4.6148 0.1756 0.3653 0.0085 1.9831 0.5999 0.2728 6.1449 2.2036 1.7774 0.0100 0.0152 86.6162 11.5754 1.1547 0.2881 2.8145 2.4697 1.6123 0.0898 0.0570 0.0226 0.0537 1.3347 0.8364 8.9067 27.1581 35.3789 12.3216 34.5706 8.8004 11.4652 1.4013 0.0624 2.4486 0.9909 3.4015 6.6621 2.0569 3.0594 0.4182 6.2720 9.6645 49.0258 12.3750 1.4720 2.2603 17.0645 9.6870 3.1469 4.1279 3.8306 1.4608 0.3074 0.2025 2.3528 7.9160 0.4362 2.2148 1.4418 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