Gaussian 09 GINC-KIMIK2067 CBGUSER 000156256 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.16719999999992 0 1 AuxInfo=1/0/N:16,14,15,12,13,9,11,10,8,7,6,5,4,3,2,1/rA:47NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6;s7;s8;s10;s9;s11;s12;s13;s15;s2;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10760.inp" -scrdir="/scratch/" chk=000156256.chk nprocshared=4 mem=3GB #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 000156256 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 23 4 6 17 5 7 18 5 19 20 21 22 8 24 25 9 26 27 10 28 29 12 30 31 11 32 33 13 34 35 14 36 37 15 38 39 40 41 42 16 43 44 45 46 47 1.4656 1.4707 1.0206 1.5189 1.5185 1.0979 1.5291 1.5233 1.098 1.5168 1.0972 1.0943 1.0969 1.0945 1.5285 1.0978 1.0973 1.528 1.0972 1.0977 1.5304 1.0963 1.097 1.5285 1.0971 1.0964 1.5302 1.0968 1.0965 1.5315 1.0972 1.0971 1.5204 1.0962 1.0963 1.5292 1.0971 1.0973 1.0947 1.0948 1.0944 1.5212 1.096 1.096 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 4 6 1 1 1 5 5 7 2 2 2 5 5 19 3 3 3 4 4 21 2 2 2 8 8 24 3 3 3 9 9 26 6 6 6 10 10 28 7 7 7 12 12 30 8 8 8 11 11 32 10 10 10 13 13 34 9 9 9 14 14 36 11 11 11 15 15 38 12 12 12 40 40 41 13 13 13 16 16 43 15 15 15 45 45 46 1 1 1 2 2 2 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 3 23 23 4 6 17 6 17 17 5 7 18 7 18 18 5 19 20 19 20 20 4 21 22 21 22 22 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 40 41 42 41 42 42 16 43 44 43 44 44 45 46 47 46 47 47 107.7061 109.3281 108.3367 103.3139 111.4329 108.9117 113.1637 109.8151 109.9694 106.3257 112.3339 108.1181 112.542 108.4762 108.882 102.0907 111.6187 112.5887 110.1375 112.0495 108.2997 103.8785 111.4311 112.2927 109.5166 111.632 108.0707 111.494 110.6588 109.1258 109.5132 109.3993 106.5165 111.44 109.2624 110.3094 109.4653 109.4412 106.8079 111.3383 110.3268 109.6969 108.8267 109.4052 107.147 111.2715 109.5715 110.4441 109.4433 108.8644 107.1498 111.2084 109.5247 109.863 109.4073 109.5611 107.1877 113.4432 109.1171 109.3808 108.7733 109.166 106.7413 111.4927 109.8615 109.8919 109.2139 109.0493 107.2293 113.4299 108.9529 109.0337 109.4215 109.0557 106.7292 111.0165 110.9991 110.26 108.3077 108.0761 108.0746 111.3718 109.7598 109.7995 109.2623 109.2874 107.2666 111.0085 110.2383 111.0014 108.0817 108.3234 108.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 23 23 23 2 2 2 23 23 23 1 1 1 6 6 6 17 17 17 1 1 1 4 4 4 17 17 17 1 1 1 7 7 7 18 18 18 1 1 1 5 5 5 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 13 13 13 43 43 43 44 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 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 4 6 17 4 6 17 5 7 18 5 7 18 5 19 20 5 19 20 5 19 20 8 24 25 8 24 25 8 24 25 4 21 22 4 21 22 4 21 22 9 26 27 9 26 27 9 26 27 3 21 22 3 21 22 3 21 22 10 28 29 10 28 29 10 28 29 12 30 31 12 30 31 12 30 31 11 32 33 11 32 33 11 32 33 14 36 37 14 36 37 14 36 37 13 34 35 13 34 35 13 34 35 15 38 39 15 38 39 15 38 39 40 41 42 40 41 42 40 41 42 16 43 44 16 43 44 16 43 44 45 46 47 45 46 47 45 46 47 31.9117 153.7249 -84.7871 -85.6011 36.2121 157.7001 -10.0438 113.4741 -126.3579 108.1095 -128.3727 -8.2046 -40.9542 76.6668 -161.2817 -161.5966 -43.9757 78.0759 75.1046 -167.2745 -45.2229 62.5297 -59.6201 -176.5136 178.4451 56.2952 -60.5982 -58.3413 179.5089 62.6154 -15.8117 102.0067 -136.5889 -139.1995 -21.3811 100.0233 100.2617 -141.9199 -20.5155 61.5989 -177.305 -60.1789 -178.4306 -57.3346 59.7916 -58.1255 62.9706 -179.9033 34.4743 -84.6618 155.695 -84.2026 156.6613 37.0181 155.1773 36.0412 -83.602 178.627 -60.4304 57.3807 -58.5651 62.3775 -179.8113 57.8301 178.7727 -63.4162 178.642 57.4758 -60.3328 57.6644 -63.5018 178.6897 -59.0785 179.7553 61.9468 178.4432 57.3943 -60.0877 56.6259 -64.423 178.095 -60.1404 178.8107 61.3287 -178.6172 60.1644 -57.5859 -57.376 -178.5944 63.6553 59.4363 -61.782 -179.5324 -177.0607 -55.6238 60.8066 -55.9429 65.4939 -178.0757 61.2941 -177.269 -60.8387 176.967 -60.8931 55.2377 55.3378 177.4777 -66.3915 -60.7809 61.3591 177.4898 60.2872 -60.2379 -179.9688 -178.1181 61.3568 -58.3741 -61.2346 178.2403 58.5094 179.4827 58.3518 -59.3282 57.6036 -63.5272 178.7928 -58.8003 -179.9311 62.3889 -60.2693 179.999 60.2717 61.1517 -58.58 -178.3073 178.2429 58.5112 -61.216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 12561 NPrTT= 61155 LenC2= 10458 LenP2D= 32233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.16D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00264 0.00354 0.00368 0.00378 0.00383 0.00397 0.00454 0.00466 0.00485 0.00497 0.00558 0.00773 0.02198 0.02632 0.03433 0.03448 0.03462 0.03465 0.03476 0.03490 0.03525 0.03541 0.03564 0.03804 0.04293 0.04486 0.04551 0.04785 0.04804 0.04810 0.04814 0.04826 0.04850 0.04862 0.04865 0.04874 0.04939 0.05381 0.05533 0.05535 0.05610 0.05638 0.05739 0.06208 0.06647 0.06811 0.06911 0.07326 0.08396 0.08438 0.08439 0.08441 0.08452 0.08466 0.08475 0.08477 0.08621 0.09048 0.10056 0.12249 0.12256 0.12275 0.12281 0.12288 0.12298 0.12314 0.12330 0.12444 0.14372 0.14828 0.15962 0.16000 0.16001 0.16004 0.16021 0.16105 0.19250 0.21004 0.21112 0.21752 0.21897 0.21908 0.21912 0.21943 0.21955 0.21976 0.24580 0.27363 0.29175 0.29320 0.29426 0.29451 0.29486 0.29535 0.29574 0.29704 0.30019 0.30273 0.30291 0.30718 0.31882 0.33177 0.33889 0.33924 0.33943 0.33953 0.33978 0.33986 0.33999 0.34001 0.34008 0.34012 0.34015 0.34023 0.34036 0.34053 0.34074 0.34080 0.34097 0.34114 0.34124 0.34138 0.34179 0.34261 0.34269 0.34278 0.34282 0.34298 0.34305 0.34353 0.34657 0.35382 0.36130 0.44205 RFO step: Lambda=-1.36385985D-08. 1 2 3 0.00487259 0.00002027 0.00000000 0.00001529 0.00000005 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 R44 R45 R46 R47 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 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 2.83244 2.84658 1.94828 2.93858 2.90907 2.10007 2.96879 2.92161 2.09890 2.92661 2.09507 2.08894 2.09266 2.08657 2.92211 2.10225 2.09595 2.91454 2.09997 2.09645 2.91905 2.09326 2.09731 2.92036 2.10069 2.09402 2.92081 2.09882 2.09897 2.91996 2.09810 2.09814 2.91828 2.09616 2.09718 2.92163 2.09845 2.09845 2.09138 2.09094 2.08982 2.91770 2.09628 2.09637 2.09112 2.08952 2.09116 1.88960 1.91921 1.94352 1.82374 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1.97106 1.90300 1.90866 1.91240 1.91096 1.85409 1.97780 1.90887 1.90860 1.90567 1.90523 1.85355 1.93586 1.93555 1.94850 1.87753 1.88155 1.88209 1.97257 1.90447 1.90462 1.91212 1.91243 1.85383 1.93674 1.94738 1.93698 1.88139 1.87749 1.88104 0.51118 2.69449 -1.50143 -1.61600 0.56731 2.65458 -0.16368 1.97684 -2.22664 1.94851 -2.19415 -0.11444 -0.64970 1.40647 -2.77450 -2.80092 -0.74475 1.35747 1.35962 -2.86740 -0.76518 1.13886 -1.00402 -3.01467 -3.06543 1.07487 -0.93578 -0.94416 -3.08704 1.18550 -0.24818 1.81221 -2.39254 -2.38373 -0.32334 1.75509 1.80091 -2.42188 -0.34345 1.15757 -2.98755 -0.96518 -3.04920 -0.91114 1.11124 -0.93050 1.20756 -3.05325 0.54472 -1.51039 2.67957 -1.49144 2.73663 0.64341 2.67085 0.61573 -1.47749 -3.11902 -0.97685 1.03827 -0.98502 1.15715 -3.11091 1.04053 -3.10048 -1.08537 -3.08870 1.06494 -0.95918 1.06563 -1.06392 -3.08804 -0.97802 -3.10757 1.15150 -3.12188 1.03242 -0.99099 1.02273 -1.10615 -3.12956 -1.00031 -3.12920 1.13058 -3.12352 1.02938 -0.99102 -0.99077 -3.12105 1.14173 1.04604 -1.08425 -3.10465 -3.13229 -1.00013 1.01921 -1.00167 1.13048 -3.13335 1.01777 -3.13326 -1.11391 -3.13595 -1.00548 1.01752 1.01557 -3.13715 -1.11414 -1.00521 1.12525 -3.13493 1.05005 -1.03507 -3.13434 -3.10814 1.08992 -1.00934 -1.08116 3.11691 1.01764 -3.13763 1.01356 -1.00513 1.01331 -1.11869 -3.13737 -1.00604 -3.13804 1.12646 -1.04071 -3.13915 1.04587 1.08700 -1.01144 -3.10960 3.11435 1.01591 -1.08225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.028376 0.004874 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.862204e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 23 4 6 17 5 7 18 5 19 20 21 22 8 24 25 9 26 27 10 28 29 12 30 31 11 32 33 13 34 35 14 36 37 15 38 39 40 41 42 16 43 44 45 46 47 1.4989 1.5063 1.031 1.555 1.5394 1.1113 1.571 1.546 1.1107 1.5487 1.1087 1.1054 1.1074 1.1042 1.5463 1.1125 1.1091 1.5423 1.1113 1.1094 1.5447 1.1077 1.1098 1.5454 1.1116 1.1081 1.5456 1.1106 1.1107 1.5452 1.1103 1.1103 1.5443 1.1092 1.1098 1.5461 1.1104 1.1105 1.1067 1.1065 1.1059 1.544 1.1093 1.1094 1.1066 1.1057 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 6 1 1 1 5 5 7 2 2 2 5 5 19 3 3 3 4 4 21 2 2 2 8 8 24 3 3 3 9 9 26 6 6 6 10 10 28 7 7 7 12 12 30 8 8 8 11 11 32 10 10 10 13 13 34 9 9 9 14 14 36 11 11 11 15 15 38 12 12 12 40 40 41 13 13 13 16 16 43 15 15 15 45 45 46 1 1 1 2 2 2 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 3 23 23 4 6 17 6 17 17 5 7 18 7 18 18 5 19 20 19 20 20 4 21 22 21 22 22 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 40 41 42 41 42 42 16 43 44 43 44 44 45 46 47 46 47 47 108.2659 109.9625 111.3556 104.4926 112.0837 108.1211 114.9471 108.3959 108.5362 105.9675 111.8234 108.7756 112.281 109.9777 107.9707 102.5799 109.3392 112.9389 110.9494 112.8304 108.1333 105.0241 109.5217 112.0253 109.9685 112.8692 107.4194 113.9887 108.7925 108.6043 109.7159 109.2302 106.2148 113.2981 108.8751 108.2447 109.8221 109.4798 106.9111 113.0777 109.4354 108.9221 109.8009 109.362 105.9934 113.3141 109.4408 108.1894 109.1099 109.8098 106.7672 113.2058 109.3642 109.4456 109.1828 109.2209 106.18 113.4406 109.2276 109.1853 109.2782 109.2806 106.1719 112.9341 109.0317 109.36 109.5715 109.4907 106.2307 113.321 109.3653 109.3569 109.1872 109.1613 106.202 110.9184 110.9005 111.641 107.5735 107.8033 107.8342 113.0208 109.1192 109.1267 109.5538 109.5725 106.2191 110.9688 111.5757 110.9809 107.7946 107.5728 107.7751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 23 23 23 2 2 2 23 23 23 1 1 1 6 6 6 17 17 17 1 1 1 4 4 4 17 17 17 1 1 1 7 7 7 18 18 18 1 1 1 5 5 5 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 13 13 13 43 43 43 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 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 4 6 17 4 6 17 5 7 18 5 7 18 5 19 20 5 19 20 5 19 20 8 24 25 8 24 25 8 24 25 4 21 22 4 21 22 4 21 22 9 26 27 9 26 27 9 26 27 3 21 22 3 21 22 3 21 22 10 28 29 10 28 29 10 28 29 12 30 31 12 30 31 12 30 31 11 32 33 11 32 33 11 32 33 14 36 37 14 36 37 14 36 37 13 34 35 13 34 35 13 34 35 15 38 39 15 38 39 15 38 39 40 41 42 40 41 42 40 41 42 16 43 44 16 43 44 16 43 44 45 46 47 45 46 47 45 46 29.327 154.4271 -85.9853 -92.5353 32.5648 152.1524 -9.4298 113.2122 -127.6336 111.573 -125.7849 -6.6308 -37.2362 80.5754 -158.9805 -160.5015 -42.6899 77.7542 77.8836 -164.3048 -43.8607 65.2142 -57.5692 -172.7688 -175.6688 61.5479 -53.6517 -54.13 -176.9134 67.887 -14.1754 103.8794 -137.0389 -136.5264 -18.4716 100.61 103.2267 -138.7185 -19.6368 66.3222 -171.17 -55.2959 -174.71 -52.2021 63.672 -53.3066 69.2013 -174.9247 31.1887 -86.5632 153.5069 -85.4754 156.7727 36.8428 153.0069 35.255 -84.6748 -178.9316 -56.1928 59.2637 -56.654 66.0849 -178.4586 59.3966 -177.8646 -62.408 -176.9417 61.0426 -54.9333 61.0775 -60.9382 -176.914 -56.0185 -178.0342 65.99 -178.978 59.0423 -56.8902 58.4865 -63.4932 -179.4257 -57.4208 -179.4005 64.667 -178.9589 58.987 -56.7724 -56.7588 -178.8129 65.4278 59.9412 -62.1129 -177.8723 -179.6087 -57.4454 58.2558 -57.5276 64.6358 -179.6631 58.1781 -179.6586 -63.9574 -179.7193 -57.6544 58.2552 58.1455 -179.7897 -63.88 -57.6368 64.4281 -179.6623 60.1589 -59.3108 -179.5895 -178.0908 62.4396 -57.8391 -61.9543 178.576 58.2973 -179.812 58.0352 -57.63 58.0239 -64.1289 -179.7941 -57.6775 -179.8303 64.5045 -59.6691 -179.9 59.8856 62.2399 -57.991 -178.2055 178.3989 58.168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:16,14,15,12,13,9,11,10,8,7,6,5,4,3,2,1/rA:47NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6;s7;s8;s10;s9;s11;s12;s13;s15;s2;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.465564 0.000000 1.470718 2.371069 0.000000 2.341008 1.518935 2.398227 0.000000 2.401161 2.360702 1.529128 1.516775 0.000000 2.465830 1.518543 3.688146 2.535301 3.741995 0.000000 2.487165 3.424637 1.523265 3.663203 2.538597 4.804152 0.000000 2.987904 2.518607 4.423117 3.886547 4.846611 1.528545 5.230241 0.000000 3.001024 4.271362 2.521267 4.821557 3.892511 5.398084 1.528024 5.475244 0.000000 4.398355 3.877479 5.837205 5.061270 6.194849 2.526077 6.727415 1.530420 6.891867 0.000000 5.335284 5.044112 6.803329 6.376930 7.361570 3.885053 7.469230 2.525512 7.383170 1.530232 0.000000 4.414391 5.555098 3.878534 6.111350 5.061082 6.722992 2.523035 6.665133 1.528474 8.087792 8.415204 0.000000 6.733625 6.391036 8.202542 7.618587 8.708933 5.084207 8.949029 3.907305 8.839866 2.559627 1.531470 9.890460 0.000000 5.360386 6.621129 5.040824 7.317937 6.373790 7.602351 3.876233 7.326067 2.520039 8.622748 8.736283 1.520370 10.136070 0.000000 7.796360 7.599502 9.261082 8.920229 9.902909 6.408455 9.844663 5.081738 9.556151 3.927733 2.558567 10.460032 1.529197 10.524183 0.000000 9.148580 8.893401 10.617141 10.135378 11.203465 7.601915 11.280878 6.390752 11.007150 5.078587 3.900202 11.946006 2.519469 11.984280 1.521153 0.000000 2.096745 1.097919 2.815021 2.154813 2.712539 2.156429 3.433785 2.750820 4.350344 4.165358 5.167457 5.415914 6.577566 6.554547 7.697298 9.042683 0.000000 2.091155 3.140652 1.097986 2.969978 2.146617 4.231936 2.146727 4.998381 2.735192 6.294891 7.271349 4.147129 8.596123 5.133531 9.657018 10.965008 3.791050 0.000000 2.741206 2.176963 2.840689 1.097239 2.156494 2.700557 4.294597 4.149198 5.305019 5.117900 6.514214 6.702875 7.631830 7.808926 8.991968 10.119669 3.071096 3.029254 0.000000 3.311740 2.186647 3.351027 1.094255 2.178108 2.970064 4.433061 4.344834 5.705571 5.407110 6.763298 6.887051 7.947946 8.168165 9.289499 10.460134 2.441368 3.990966 1.776319 0.000000 3.020852 2.799159 2.183395 2.148377 1.096924 4.260805 2.581898 5.253023 4.084372 6.657902 7.756342 4.994802 9.151971 6.424546 10.301673 11.640761 2.711320 2.998315 3.032842 2.379992 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9.935362 7.081034 5.446618 5.169128 10.653638 9.300131 4.796297 4.453112 10.339158 8.881907 3.129003 2.586440 3.096747 2.538982 10.494795 11.748602 0.000000 7.001916 6.691781 8.486616 7.867717 9.003566 5.288628 9.354081 4.254915 9.341863 2.817168 2.181309 10.410911 1.110450 10.724339 2.179548 2.801341 7.018738 8.780497 7.710657 8.250380 9.574383 9.782570 6.541492 5.169833 5.485004 10.406797 9.209295 4.451449 4.788586 9.706953 8.348439 2.585222 3.145031 2.535085 3.096708 10.236309 11.373838 1.776042 0.000000 5.796756 7.184424 5.323793 7.764379 6.717289 8.179525 4.275496 8.101339 2.844272 9.357385 9.655296 2.197737 11.032595 1.106711 11.578736 13.005556 7.253617 5.156330 8.179398 8.665774 6.837158 7.068000 5.967368 8.299671 9.181147 4.468810 4.805482 7.183999 8.229705 2.606250 3.199026 9.432540 10.254647 8.898142 9.773508 3.108285 2.545767 11.805962 11.091115 0.000000 5.346619 6.634215 5.299528 7.531060 6.740888 7.460799 4.281413 7.085729 2.837276 8.281516 8.367437 2.197334 9.744681 1.106477 10.152057 11.602616 6.562401 5.402329 8.039914 8.386706 6.811262 7.342483 5.568185 7.716698 8.462096 4.830768 4.483173 6.133654 7.097768 3.142563 2.637696 8.480269 9.207741 7.573908 8.389212 2.549501 3.107733 10.546574 9.908421 1.785652 0.000000 6.483892 7.699954 6.096403 8.396481 7.365858 8.736781 4.779145 8.498585 3.540156 9.799773 9.940805 2.206230 11.366584 1.105885 11.774777 13.252861 7.509472 6.224103 9.000704 9.165398 7.238433 7.862264 6.862045 9.064582 9.669271 4.967930 4.929439 7.635823 8.396619 3.813119 3.838106 10.062740 10.656287 9.210276 9.864605 2.530779 2.532678 12.116906 11.588536 1.787793 1.787956 0.000000 8.204368 7.829528 9.687173 9.214395 10.228221 6.681639 10.168708 5.278587 10.099627 4.250732 2.809491 10.809813 2.178149 11.066312 1.109303 2.181951 7.714938 10.237392 9.405452 9.447031 10.506245 11.192789 8.069741 7.039258 6.799198 11.252356 9.727978 5.471581 5.156907 10.724698 9.075146 4.784397 4.440843 3.136844 2.579065 10.352124 11.824584 2.532159 3.093235 11.679864 10.173020 11.713404 0.000000 7.914902 7.824962 9.399727 9.237049 10.149257 6.686964 9.907870 5.274408 9.628806 4.251679 2.806458 10.390396 2.178282 10.461890 1.109350 2.182226 7.897311 9.783752 9.310542 9.662383 10.564369 11.054254 7.597672 6.825416 7.040000 11.014650 9.636503 5.168267 5.445183 10.112585 8.549284 4.446889 4.786273 2.580035 3.125535 10.084722 11.447430 3.093580 2.534474 10.952286 9.504938 11.160840 1.774445 0.000000 9.751931 9.243783 11.251257 10.437865 11.649232 7.857210 11.984503 6.724345 12.007292 5.318444 4.284433 12.898766 2.842950 13.188452 2.197998 1.106571 9.317618 11.690892 10.407761 10.607371 12.056821 12.506448 9.457097 7.972864 7.786235 13.048542 11.646027 7.081745 6.848953 12.513649 10.993793 5.492158 5.203728 4.815404 4.475601 12.540032 13.891475 2.617321 3.161466 13.694507 12.308314 13.926237 2.548745 3.108539 0.000000 10.229508 9.946013 11.732310 11.272236 12.335838 8.669818 12.310908 7.359729 12.118681 6.100963 4.781318 12.879382 3.540816 12.969778 2.205018 1.105728 9.989144 12.138297 11.294170 11.559902 12.734157 13.229349 9.914131 8.792344 8.791876 13.408899 11.986702 7.473180 7.459875 12.615551 11.050358 6.266413 6.269006 4.940398 4.937552 12.522840 13.928945 3.820450 3.818892 13.477717 12.005178 13.638313 2.530140 2.531564 1.787454 0.000000 9.509830 9.241772 11.004873 10.460107 11.581447 7.863850 11.763963 6.722776 11.612656 5.321223 4.283831 12.547935 2.844833 12.682866 2.198167 1.106593 9.471770 11.295027 10.323853 10.802961 12.109603 12.383884 9.056860 7.785821 8.000908 12.844248 11.570496 6.850108 7.071346 11.991055 10.562143 5.201253 5.505507 4.471451 4.814249 12.319495 13.570741 3.168877 2.616035 13.076176 11.759036 13.462205 3.108416 2.547977 1.785625 1.787250 0.000000 0.6140059 0.1390303 0.1157741 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= 213 214 214 214 214 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 12561 NPrTT= 61155 LenC2= 10296 LenP2D= 31618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.25D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 211 211 211 211 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -643.515324499550 -643.677350546984 -0.162026047435 -644.012734273356 -0.335383726372 -644.012953572875 -0.000219299519 -644.017654677545 -0.004701104670 -644.017681925765 -0.000027248221 -644.017686953288 -0.000005027523 -644.017870225898 -0.000183272610 -644.017870445462 -0.000000219564 -644.017870443762 0.000000001700 -644.017870462781 -0.000000019019 -644.017870463114 -0.000000000334 -644.017870463099 0.000000000015 -644.017870463108 -0.000000000009 -644.017870463 14 6.415045855501e+02 -3.702652287382e+03 1.312853389145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081713. IVT= 169160 IEndB= 169160 NGot= 402653184 MDV= 96116144 LenX= 96116144 LenY= 96066419 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.36827565e-03 5.21421275e-01 2.26347508e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006553503 -0.017429337 0.004148940 0.010800703 0.008323359 0.006153598 -0.014155212 -0.004827470 0.000228679 -0.002613667 0.017744855 -0.008391959 -0.010714386 0.013474130 -0.001210229 0.001532655 -0.007143374 -0.009143463 0.003374182 -0.005049150 0.006239783 0.008141962 0.005991678 0.004564819 -0.005881968 -0.000819411 -0.008683323 -0.000960495 -0.008019817 -0.004083011 0.005045382 0.002352172 0.002735853 0.001657163 -0.001284560 0.004787907 -0.005198852 -0.002433259 -0.002209519 -0.002702230 -0.005981736 -0.002339001 -0.000219524 0.004684398 0.000826567 0.004432474 -0.004469256 -0.000446004 0.000443723 -0.000367383 -0.007572798 -0.004481337 -0.003596169 0.007141154 0.005340987 0.001119020 0.005636355 0.001423600 0.007287238 -0.003497520 -0.004024406 -0.001515385 -0.005231875 -0.006482239 0.002487053 0.001722717 0.008277340 -0.003362522 0.006498512 -0.001753703 0.001886758 0.008076481 0.002627193 0.005770256 -0.003377367 -0.008273023 0.002427587 0.000233454 0.003247144 0.001612904 -0.006423154 -0.004191624 -0.004954434 0.001845423 -0.001697421 -0.002212044 -0.006824299 -0.002022095 -0.000410556 0.008539225 0.007067833 0.001884524 0.000175363 0.001117328 0.002577368 0.007818646 0.003171849 0.007119424 -0.003456153 -0.003866879 -0.006540363 0.003258990 -0.001230915 -0.002344283 -0.007708813 0.001377116 0.001674600 -0.007824219 -0.007753102 0.003253919 -0.001016380 0.004320054 0.006303933 -0.003509133 0.001182670 0.002602453 0.007798577 -0.001401730 -0.000987363 0.007243521 0.006742426 -0.002730310 0.000393749 -0.003442632 -0.007526641 -0.002136780 -0.002052621 -0.002865117 -0.007560769 -0.004508027 -0.006119129 0.003094818 0.003774364 0.005442971 -0.003155863 0.006414896 -0.005204929 -0.000228990 0.001561542 0.002173397 0.006867488 0.017744855 0.005500364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -644.030861839877 -644.030900496510 -0.000038656633 -644.030900470425 0.000000026085 -644.030900544873 -0.000000074448 -644.030900547848 -0.000000002975 -644.030900548245 -0.000000000397 -644.030900548244 0.000000000001 -644.030900548 7 6.403433571327e+02 -3.656824353901e+03 1.290647431014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081713. IVT= 169160 IEndB= 169160 NGot= 402653184 MDV= 96116144 LenX= 96116144 LenY= 96066419 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.965715 -9.914526 -9.914408 -9.887725 -9.884721 -9.884542 -9.883782 -9.881894 -9.881162 -9.880952 -9.880299 -9.878485 -9.875916 -9.874421 -9.871700 -9.871480 -0.823077 -0.724021 -0.710371 -0.697933 -0.678152 -0.673184 -0.648971 -0.619211 -0.588677 -0.555969 -0.533856 -0.514465 -0.508292 -0.505630 -0.499431 -0.491038 -0.435672 -0.423626 -0.414556 -0.399176 -0.394108 -0.377805 -0.371745 -0.367148 -0.365003 -0.361448 -0.349636 -0.344875 -0.335460 -0.327054 -0.324647 -0.313858 -0.307931 -0.305900 -0.294131 -0.291919 -0.286903 -0.283894 -0.281468 -0.275382 -0.272817 -0.271273 -0.267865 -0.266674 -0.262772 -0.254722 -0.250224 -0.160686 0.067783 0.085928 0.090244 0.093668 0.098143 0.100282 0.107835 0.110590 0.115450 0.121494 0.127306 0.131674 0.140620 0.145603 0.148281 0.151678 0.154884 0.156667 0.158441 0.162819 0.168722 0.170224 0.171703 0.177931 0.180579 0.182497 0.185942 0.186221 0.189935 0.194591 0.196668 0.200373 0.203424 0.208400 0.216470 0.221205 0.226640 0.231763 0.234491 0.238563 0.243786 0.245686 0.255150 0.257023 0.263020 0.272066 0.277603 0.281717 0.283309 0.289191 0.300459 0.305759 0.311421 0.315031 0.316240 0.322344 0.326088 0.331838 0.341556 0.351652 0.354107 0.365401 0.368326 0.372954 0.381435 0.386995 0.401151 0.405038 0.411334 0.422424 0.432028 0.435935 0.446445 0.455130 0.464181 0.472201 0.484585 0.490111 0.493023 0.499807 0.506985 0.511921 0.525470 0.534908 0.549375 0.565135 0.571461 0.592446 0.593066 0.630223 0.667684 0.713354 0.766336 0.788676 0.810802 0.832124 0.852235 0.875199 0.885570 0.920826 0.931285 0.946639 0.960628 0.966645 0.983022 0.990572 0.993501 1.001463 1.014708 1.020432 1.029195 1.038801 1.044026 1.066556 1.071912 1.080269 1.087983 1.092833 1.102704 1.120329 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0.23453 0.15685 0.21210 1.17431 0.81428 0.72451 0.60688 0.85772 0.88279 0.90805 0.05185 0.15047 0.18578 1.17427 0.81436 0.72500 0.68400 0.87233 0.91462 0.91136 0.14841 0.22750 0.22502 0.51861 0.26590 0.51967 0.27303 0.51426 0.28027 0.51445 0.26709 0.51492 0.26798 0.51546 0.26638 0.50823 0.24918 0.51282 0.29448 0.51337 0.27878 0.51359 0.29442 0.51254 0.28465 0.51320 0.26980 0.51365 0.29368 0.51370 0.31482 0.51105 0.26587 0.51396 0.29538 0.51385 0.29717 0.51357 0.29483 0.51364 0.29598 0.51420 0.28857 0.51439 0.29623 0.51356 0.29924 0.51358 0.29932 0.51116 0.28105 0.51091 0.27756 0.51157 0.27576 0.51419 0.29074 0.51414 0.29068 0.51097 0.27963 0.51142 0.27361 0.51097 0.27960 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.340052 -0.088552 -0.102509 -0.479614 -0.479426 -0.465879 -0.404751 -0.372580 -0.351273 -0.379979 -0.374772 -0.358321 -0.353183 -0.698326 -0.356645 -0.696846 0.215495 0.207295 0.205476 0.218456 0.217103 0.218165 0.242592 0.192706 0.207845 0.191985 0.202815 0.216998 0.192664 0.171484 0.223082 0.190654 0.188979 0.191605 0.190375 0.197229 0.189373 0.187194 0.187103 0.207789 0.211529 0.212672 0.195071 0.195182 0.209402 0.214964 0.209425 0.00000 4.40240521e-02 4.92098140e-01 2.20009421e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1119 1.2508 0.5592 1.3747 -105.7347 -104.8465 -101.1536 -2.4082 -1.7144 -0.0654 -1.8231 -0.9349 2.7580 -2.4082 -1.7144 -0.0654 -38.6138 24.1440 0.8614 -0.1733 14.9724 -0.3175 -7.4232 9.1393 -3.6872 -3.8427 -10579.2121 -2426.9861 -264.4654 -95.3104 -49.8840 -101.9739 8.8860 5.9406 6.6536 -2145.1318 -1756.0976 -439.4487 4.5288 6.0657 -28.9986 0 -644.0309005 6.433E-9 4.626E-6 -1.3554439,-0.6950618,2.0505058,-1.790453,-1.2746347,-0.0486077 C01 [X(C15H31N1)] 0.0440241 0.4920981 0.2200094 @ -0.000012862 0.000004567 0.000004001 0.000010127 0.000000486 -0.000001905 0.000002097 -0.000006614 -0.000006001 -0.000001267 0.000006634 0.000000274 -0.000002704 0.000000455 0.000011011 -0.000009162 -0.000003139 0.000006770 0.000009976 0.000002352 0.000015788 0.000002803 0.000001082 0.000008794 -0.000008110 -0.000007191 -0.000007648 -0.000007708 -0.000002591 -0.000002766 0.000000275 0.000003117 0.000000359 0.000008915 0.000000386 0.000003251 -0.000002229 0.000000454 -0.000004970 -0.000000660 -0.000010013 -0.000001449 0.000007463 0.000011132 -0.000002379 -0.000000095 -0.000002428 -0.000005036 -0.000001034 0.000001533 -0.000002588 0.000003148 0.000001419 0.000008240 -0.000002294 -0.000005990 0.000007225 -0.000005408 -0.000000896 0.000005311 0.000003094 -0.000004924 0.000000720 -0.000002090 -0.000002761 0.000001998 0.000000735 -0.000011007 -0.000000811 0.000002198 0.000003286 0.000004132 -0.000004871 -0.000001005 -0.000005622 -0.000002041 -0.000002802 0.000001714 0.000001522 -0.000002612 -0.000000832 -0.000004755 0.000001523 -0.000005901 0.000000765 -0.000000437 -0.000002749 0.000003975 -0.000003235 0.000004917 0.000002734 -0.000001153 0.000003978 0.000002290 -0.000000508 0.000000707 -0.000000600 0.000006008 -0.000000374 -0.000002421 0.000000739 -0.000006406 0.000000350 0.000003096 -0.000003223 -0.000001856 -0.000000642 -0.000000010 -0.000001856 -0.000001683 0.000002644 0.000003794 0.000006275 -0.000001288 0.000001048 0.000000168 -0.000002824 0.000003229 -0.000001803 0.000000780 0.000002445 -0.000000396 -0.000001134 0.000002682 -0.000001397 -0.000000707 -0.000002871 0.000001955 -0.000005766 -0.000001838 0.000003057 -0.000005110 -0.000000330 0.000008370 -0.000003082 0.000001867 0.000005592 -0.000006669 0.000001529 0.000001542 -0.000005365 194.16719999999992 AuxInfo=1/0/N:16,14,15,12,13,9,11,10,8,7,6,5,4,3,2,1/rA:47NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6;s7;s8;s10;s9;s11;s12;s13;s15;s2;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000156256 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H31N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:16,14,15,12,13,9,11,10,8,7,6,5,4,3,2,1/rA:47NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6;s7;s8;s10;s9;s11;s12;s13;s15;s2;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15889.inp" -scrdir="/scratch/" chk=000156256-Freq.chk nprocshared=8 mem=21GB #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 000156256 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000114 0.000021 0.072994 0.025338 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.735546e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.8026651464 222 508 222 64 64 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 47 47 47 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 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:16,14,15,12,13,9,11,10,8,7,6,5,4,3,2,1/rA:47NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6;s7;s8;s10;s9;s11;s12;s13;s15;s2;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.498861 0.000000 1.506346 2.435360 0.000000 2.414804 1.555030 2.475468 0.000000 2.457474 2.421902 1.571016 1.548694 0.000000 2.520185 1.539412 3.776694 2.609071 3.830179 0.000000 2.528013 3.493290 1.546047 3.733149 2.588465 4.892701 0.000000 3.121105 2.587747 4.584782 3.991364 4.987319 1.546317 5.390276 0.000000 3.122166 4.420827 2.579763 4.959423 3.974009 5.578762 1.542310 5.757093 0.000000 4.522892 3.963534 5.994723 5.187171 6.345334 2.578706 6.888033 1.544693 7.167341 0.000000 5.530444 5.167710 7.032064 6.533874 7.560732 3.962276 7.702184 2.580035 7.759851 1.545628 0.000000 4.508758 5.671255 3.962673 6.238679 5.167496 6.855380 2.579451 6.870317 1.545390 8.291943 8.705617 0.000000 6.925690 6.512585 8.428231 7.770693 8.902734 5.162600 9.185399 3.964564 9.223053 2.583919 1.545177 10.195839 0.000000 5.508682 6.797278 5.154972 7.498211 6.511563 7.804316 3.957409 7.620890 2.575457 8.916042 9.140825 1.544288 10.561696 0.000000 8.047608 7.750214 9.550679 9.100777 10.139771 6.508979 10.144282 5.162536 10.028867 3.967068 2.582508 10.846390 1.546061 11.057978 0.000000 9.418947 9.074816 10.925136 10.347519 11.465541 7.739637 11.598599 6.505342 11.489430 5.160968 3.961261 12.345334 2.577050 12.524981 1.543980 0.000000 2.125498 1.111308 2.883915 2.178037 2.785464 2.166220 3.500131 2.778294 4.493682 4.230683 5.249409 5.512440 6.666320 6.713960 7.793466 9.176966 0.000000 2.140026 3.225735 1.110689 3.094036 2.212246 4.347808 2.164139 5.187591 2.752811 6.474474 7.532138 4.220211 8.854122 5.220598 9.994620 11.317947 3.876174 0.000000 2.824979 2.188398 2.942763 1.108660 2.203489 2.740164 4.400801 4.237138 5.480545 5.213883 6.657073 6.879002 7.762773 8.036899 9.168567 10.322083 3.081614 3.196626 0.000000 3.387382 2.231591 3.432587 1.105419 2.224611 3.053825 4.495615 4.424569 5.832212 5.526646 6.884894 6.993246 8.069082 8.329398 9.413314 10.624375 2.461681 4.123451 1.792741 0.000000 3.075722 2.886185 2.203885 2.190006 1.107390 4.374665 2.586601 5.402878 4.116782 6.830150 7.960326 5.042359 9.356416 6.505415 10.530770 11.901015 2.815414 3.033376 3.087625 2.437037 0.000000 3.327497 3.386502 2.233454 2.224127 1.104163 4.658947 3.200793 5.919706 4.512041 7.197425 8.476967 5.696350 9.763557 7.007832 11.047369 12.330541 3.858589 2.390789 2.461275 2.769997 1.782575 0.000000 1.030987 2.089180 2.112604 2.890050 3.102291 2.558684 3.260081 3.120840 3.551240 4.298145 5.333017 5.025764 6.620176 5.820125 7.776786 9.078986 2.947724 2.244151 2.913002 3.929554 3.913362 3.764756 0.000000 2.743589 2.170418 3.921683 2.864157 4.056621 1.112461 5.226050 2.188451 5.807103 2.804691 4.256339 7.206853 5.279957 8.064016 6.693925 7.818941 3.082655 4.214426 2.557908 3.474315 4.821508 4.693283 2.373333 0.000000 3.459254 2.165500 4.537355 2.798958 4.234874 1.109129 5.656580 2.179685 6.504910 2.817224 4.250448 7.736850 5.288692 8.770688 6.689933 7.825754 2.535404 5.160442 2.921255 2.838666 4.665569 5.006801 3.592027 1.776745 0.000000 3.470725 4.290547 2.176410 4.175028 2.757037 5.761590 1.111257 6.401423 2.185401 7.899651 8.772304 2.841953 10.249138 4.267419 11.235941 12.684641 4.288265 2.547045 4.818155 4.831243 2.580361 3.051368 4.159364 6.057507 6.434977 0.000000 2.721552 3.341105 2.166788 3.767428 2.839016 4.750328 1.109391 5.115962 2.179594 6.656232 7.390977 2.796204 8.912313 4.245634 9.817933 11.304221 2.999023 3.073080 4.636798 4.338135 2.493217 3.666600 3.644833 5.307644 5.414976 1.784058 0.000000 2.765659 2.808882 4.262870 4.291913 5.006396 2.181282 4.936824 1.107703 5.034781 2.184567 2.819954 6.134635 4.260140 6.736249 5.291566 6.693528 3.068809 4.766397 4.530689 4.932204 5.470912 5.929455 2.642763 2.558504 3.094117 6.008557 4.768293 0.000000 3.504066 2.825315 4.861808 4.255776 5.170636 2.176214 5.430690 1.109847 5.868622 2.180503 2.805602 6.799381 4.252011 7.616822 5.276717 6.683933 2.558424 5.639436 4.740187 4.511582 5.360646 6.193225 3.790268 3.098777 2.517995 6.426248 4.935973 1.770938 0.000000 3.538368 4.940990 2.836075 5.303613 4.256640 6.036191 2.180765 6.324881 1.111639 7.655023 8.309002 2.179173 9.707993 2.791734 10.553146 11.963953 5.220120 2.551550 5.633532 6.260739 4.588962 4.562635 3.713476 6.069030 6.996840 2.523330 3.097231 5.561805 6.596844 0.000000 2.728872 4.077783 2.766842 4.925549 4.258812 5.008084 2.161854 4.957040 1.108108 6.299538 6.781904 2.185597 8.229350 2.826341 8.983610 10.441384 4.178114 3.007985 5.405743 5.832827 4.507642 4.944091 3.036131 5.239220 6.004801 3.086983 2.530897 4.127158 5.108000 1.781674 0.000000 4.639335 4.248952 6.077213 5.327591 6.484445 2.816706 7.113617 2.181125 7.323715 1.110645 2.179591 8.559875 2.808933 9.114278 4.253876 5.275302 4.764642 6.374495 5.131264 5.783040 7.124397 7.221348 4.176723 2.584778 3.161862 8.105033 7.050822 2.538732 3.096933 7.657950 6.458994 0.000000 5.108683 4.249970 6.504231 5.284293 6.600559 2.801126 7.460597 2.182239 7.919650 1.110727 2.180147 9.049469 2.814650 9.787109 4.255005 5.280614 4.445053 7.044045 5.301453 5.412404 7.029128 7.426641 4.977885 3.108333 2.582880 8.413667 7.161674 3.099835 2.542501 8.438566 7.127387 1.776165 0.000000 5.339883 5.284013 6.829619 6.726170 7.577434 4.252669 7.392903 2.804082 7.239960 2.179892 1.110266 8.135585 2.180151 8.414544 2.813008 4.250623 5.408556 7.252899 6.853860 7.225790 8.009520 8.489199 5.071393 4.462672 4.786688 8.491638 7.154069 2.588234 3.119591 7.745291 6.199845 2.537382 3.095540 0.000000 5.758362 5.290141 7.218450 6.696169 7.682575 4.245537 7.735132 2.809773 7.850302 2.179357 1.110286 8.658252 2.180198 9.147896 2.809074 4.250003 5.136062 7.853279 6.984980 6.936702 7.931341 8.669424 5.753884 4.786380 4.427594 8.794371 7.271911 3.146453 2.577864 8.525104 6.901434 3.094750 2.532744 1.775414 0.000000 4.597381 5.558652 4.235896 6.248980 5.297278 6.726374 2.813016 6.621874 2.176376 8.061718 8.388964 1.109239 9.906619 2.182402 10.496076 12.022797 5.191287 4.742901 7.019173 6.885979 5.002760 5.974922 5.256281 7.236930 7.536650 3.187903 2.572908 5.961098 6.377949 3.092387 2.524725 8.468232 8.768733 7.874249 8.206279 0.000000 5.106564 6.197681 4.261903 6.523191 5.264326 7.507108 2.801095 7.689017 2.181036 9.153041 9.662876 1.109777 11.164597 2.181760 11.869891 13.370020 6.034113 4.457446 7.173428 7.218517 5.036009 5.633150 5.669857 7.847277 8.327661 2.609185 3.096433 7.027088 7.607712 2.543738 3.098943 9.411524 9.852229 9.143945 9.605878 1.774871 0.000000 7.323666 6.693182 8.800027 7.837631 9.088668 5.278500 9.625482 4.256014 9.822090 2.812608 2.181417 10.824809 1.110450 11.310236 2.179882 2.804468 6.808320 9.279856 7.822229 7.993567 9.505954 9.935362 7.081034 5.446619 5.169128 10.653638 9.300131 4.796296 4.453112 10.339158 8.881907 3.129003 2.586440 3.096746 2.538982 10.494796 11.748602 0.000000 7.001915 6.691781 8.486616 7.867717 9.003565 5.288628 9.354080 4.254914 9.341862 2.817168 2.181309 10.410911 1.110451 10.724339 2.179548 2.801341 7.018737 8.780497 7.710656 8.250380 9.574383 9.782569 6.541492 5.169833 5.485004 10.406797 9.209294 4.451448 4.788586 9.706952 8.348439 2.585222 3.145030 2.535085 3.096708 10.236309 11.373837 1.776043 0.000000 5.796756 7.184424 5.323793 7.764380 6.717289 8.179525 4.275497 8.101340 2.844272 9.357386 9.655297 2.197737 11.032595 1.106712 11.578737 13.005556 7.253617 5.156330 8.179398 8.665775 6.837158 7.068000 5.967368 8.299671 9.181147 4.468810 4.805482 7.184000 8.229706 2.606250 3.199026 9.432540 10.254648 8.898142 9.773508 3.108285 2.545766 11.805962 11.091115 0.000000 5.346619 6.634215 5.299528 7.531060 6.740888 7.460800 4.281414 7.085729 2.837276 8.281516 8.367438 2.197334 9.744681 1.106477 10.152057 11.602616 6.562401 5.402329 8.039913 8.386706 6.811262 7.342483 5.568185 7.716698 8.462096 4.830768 4.483172 6.133655 7.097768 3.142563 2.637695 8.480269 9.207741 7.573908 8.389212 2.549501 3.107733 10.546574 9.908421 1.785653 0.000000 6.483892 7.699954 6.096404 8.396482 7.365857 8.736782 4.779146 8.498585 3.540156 9.799773 9.940806 2.206230 11.366584 1.105885 11.774777 13.252862 7.509472 6.224104 9.000704 9.165399 7.238433 7.862265 6.862045 9.064582 9.669271 4.967930 4.929439 7.635823 8.396620 3.813119 3.838106 10.062740 10.656287 9.210277 9.864606 2.530779 2.532678 12.116906 11.588536 1.787793 1.787956 0.000000 8.204368 7.829528 9.687174 9.214395 10.228221 6.681639 10.168708 5.278587 10.099627 4.250732 2.809491 10.809813 2.178149 11.066312 1.109302 2.181951 7.714938 10.237393 9.405452 9.447031 10.506245 11.192789 8.069741 7.039258 6.799198 11.252356 9.727977 5.471581 5.156907 10.724698 9.075146 4.784398 4.440843 3.136844 2.579065 10.352125 11.824583 2.532159 3.093235 11.679864 10.173020 11.713405 0.000000 7.914902 7.824962 9.399727 9.237049 10.149257 6.686963 9.907869 5.274407 9.628806 4.251679 2.806457 10.390396 2.178282 10.461889 1.109351 2.182227 7.897310 9.783752 9.310542 9.662383 10.564369 11.054254 7.597672 6.825416 7.040000 11.014649 9.636502 5.168267 5.445183 10.112585 8.549284 4.446889 4.786272 2.580034 3.125535 10.084722 11.447429 3.093579 2.534475 10.952286 9.504937 11.160841 1.774445 0.000000 9.751931 9.243783 11.251257 10.437864 11.649231 7.857209 11.984502 6.724345 12.007291 5.318444 4.284433 12.898765 2.842950 13.188451 2.197998 1.106571 9.317618 11.690892 10.407761 10.607371 12.056821 12.506448 9.457097 7.972864 7.786235 13.048542 11.646027 7.081745 6.848953 12.513648 10.993793 5.492158 5.203727 4.815404 4.475601 12.540032 13.891474 2.617320 3.161467 13.694507 12.308314 13.926237 2.548744 3.108539 0.000000 10.229509 9.946014 11.732311 11.272237 12.335838 8.669819 12.310908 7.359729 12.118681 6.100964 4.781318 12.879383 3.540816 12.969778 2.205019 1.105730 9.989144 12.138297 11.294171 11.559902 12.734157 13.229349 9.914132 8.792345 8.791877 13.408900 11.986702 7.473180 7.459875 12.615551 11.050359 6.266414 6.269006 4.940398 4.937553 12.522841 13.928945 3.820450 3.818893 13.477717 12.005178 13.638313 2.530140 2.531565 1.787455 0.000000 9.509830 9.241771 11.004873 10.460107 11.581447 7.863850 11.763962 6.722776 11.612655 5.321223 4.283830 12.547935 2.844833 12.682866 2.198167 1.106593 9.471770 11.295027 10.323853 10.802961 12.109603 12.383884 9.056860 7.785821 8.000908 12.844247 11.570495 6.850107 7.071346 11.991055 10.562143 5.201253 5.505506 4.471450 4.814249 12.319495 13.570740 3.168877 2.616035 13.076176 11.759036 13.462205 3.108415 2.547977 1.785626 1.787251 0.000000 C15H31N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:16,14,15,12,13,9,11,10,8,7,6,5,4,3,2,1/rA:47NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6;s7;s8;s10;s9;s11;s12;s13;s15;s2;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6140059 0.1390303 0.1157741 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= 12561 NPrTT= 61155 LenC2= 10296 LenP2D= 31618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.25D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 211 211 212 212 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -643.570881292588 -643.717915426056 -0.147034133468 -644.026353181012 -0.308437754956 -644.025882149947 0.000471031064 -644.030669589306 -0.004787439358 -644.030720754251 -0.000051164946 -644.030725907146 -0.000005152895 -644.030882115735 -0.000156208588 -644.030882334314 -0.000000218579 -644.030882332361 0.000000001953 -644.030882349750 -0.000000017390 -644.030882350083 -0.000000000332 -644.030882350102 -0.000000000020 -644.030882350088 0.000000000014 -644.030882350 14 6.403434298279e+02 -3.656824450434e+03 1.290647473110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082537. IVT= 169984 IEndB= 169984 NGot= 2818572288 MDV= 2512034424 LenX= 2512034424 LenY= 2511984699 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= 24753 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 2818571592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311926123. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.39D+02 1.67D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.18D+01 6.43D-01. 141 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 2.53D-02 1.26D-02. 140 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 3.01D-06 1.07D-04. 47 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 6.40D-11 5.02D-07. 3 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.71D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 613 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.250 -1.100 170.777 -1.063 0.886 138.685 257.394 0.906 249.714 0.942 3.558 248.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2131.900S 2017-08-31T14:35:38.000+02:00 -13.96571 -9.91452 -9.91441 -9.88772 -9.88472 -9.88454 -9.88378 -9.88189 -9.88116 -9.88095 -9.88030 -9.87849 -9.87591 -9.87442 -9.87170 -9.87148 -0.82308 -0.72402 -0.71037 -0.69793 -0.67815 -0.67318 -0.64897 -0.61921 -0.58868 -0.55597 -0.53386 -0.51446 -0.50829 -0.50563 -0.49943 -0.49104 -0.43567 -0.42363 -0.41455 -0.39918 -0.39411 -0.37780 -0.37174 -0.36715 -0.36500 -0.36145 -0.34964 -0.34487 -0.33546 -0.32705 -0.32465 -0.31386 -0.30793 -0.30590 -0.29413 -0.29192 -0.28690 -0.28389 -0.28147 -0.27538 -0.27282 -0.27127 -0.26786 -0.26667 -0.26277 -0.25472 -0.25023 -0.16069 0.06778 0.08593 0.09025 0.09367 0.09814 0.10028 0.10784 0.11059 0.11545 0.12149 0.12731 0.13168 0.14062 0.14560 0.14828 0.15168 0.15489 0.15667 0.15844 0.16282 0.16872 0.17023 0.17170 0.17793 0.18058 0.18250 0.18594 0.18622 0.18993 0.19459 0.19667 0.20037 0.20342 0.20840 0.21647 0.22121 0.22664 0.23176 0.23449 0.23856 0.24379 0.24569 0.25515 0.25702 0.26302 0.27207 0.27760 0.28172 0.28331 0.28919 0.30046 0.30576 0.31142 0.31503 0.31624 0.32234 0.32609 0.33184 0.34156 0.35165 0.35411 0.36540 0.36833 0.37296 0.38143 0.38700 0.40115 0.40504 0.41133 0.42242 0.43203 0.43594 0.44645 0.45514 0.46418 0.47220 0.48458 0.49011 0.49302 0.49981 0.50699 0.51192 0.52547 0.53491 0.54938 0.56514 0.57147 0.59245 0.59308 0.63023 0.66768 0.71336 0.76634 0.78868 0.81080 0.83212 0.85224 0.87520 0.88557 0.92083 0.93129 0.94664 0.96064 0.96664 0.98303 0.99057 0.99350 1.00146 1.01471 1.02043 1.02919 1.03880 1.04403 1.06656 1.07191 1.08027 1.08798 1.09283 1.10270 1.12033 1.13159 1.13985 1.14909 1.15699 1.17060 1.17661 1.18140 1.18590 1.19496 1.20087 1.20749 1.23378 1.24407 1.26497 1.29818 1.32118 1.33964 1.39970 1.45433 1.52643 1.58044 1.61582 22.47768 22.51132 22.54991 22.58121 22.59658 22.61401 22.63409 22.64562 22.65606 22.67493 22.67918 22.69370 22.69725 22.70214 22.70797 31.55655 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.340035 -0.088529 -0.102634 -0.479551 -0.479384 -0.465886 -0.404716 -0.372536 -0.351270 -0.379968 -0.374754 -0.358333 -0.353167 -0.698328 -0.356639 -0.696837 0.215484 0.207327 0.205455 0.218445 0.217091 0.218159 0.242588 0.192699 0.207841 0.191979 0.202809 0.216977 0.192655 0.171484 0.223079 0.190647 0.188971 0.191596 0.190368 0.197232 0.189379 0.187187 0.187096 0.207792 0.211530 0.212673 0.195066 0.195175 0.209398 0.214963 0.209423 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 N C C C C C C C C C C C C C C C -0.097447 0.126954 0.104693 -0.055651 -0.044134 -0.065346 -0.009927 0.037096 0.043293 -0.000350 0.007210 0.028278 0.021115 -0.066334 0.033601 -0.063053 0.00000 -5.26639285e-02 -4.90312162e-01 2.21967304e-01 1.99250005e+02 -1.09981145e+00 1.70777345e+02 -1.06269719e+00 8.86001488e-01 1.38684506e+02 -9.3224 -5.8611 -0.0009 -0.0003 0.0006 8.6996 15.6492 29.4135 35.5064 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8479 29.0566 35.2401 45.4376 55.0700 71.7938 78.1771 94.4466 97.8838 126.2971 128.0433 140.7195 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