Gaussian 09 GINC-KIMIK2121 CBGUSER 000005662 EM64L-G09RevD.01 14-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 234.18799999999987 0 1 AuxInfo=1/0/N:19,17,18,12,13,15,16,5,11,9,10,6,7,14,8,3,4,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,14.3/rA:44ONCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s2;s2;;s6s8;s7s8;s4;s5;s11s12;s8;s14;s14;s15;s16;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32239.inp" -scrdir="/scratch/" chk=000005662.chk nprocshared=8 mem=21GB #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 000005662 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 4 39 3 6 7 4 5 20 11 21 12 22 23 9 24 25 10 26 27 9 10 14 28 29 30 31 32 13 33 34 13 35 36 37 38 15 16 17 40 18 41 19 42 19 43 44 1.428 0.972 1.4639 1.4694 1.4694 1.5377 1.5345 1.1005 1.5318 1.0936 1.5285 1.0975 1.0936 1.5309 1.0928 1.0978 1.5309 1.0978 1.0925 1.5367 1.5367 1.5164 1.1 1.0972 1.0986 1.0957 1.0972 1.5297 1.0968 1.0965 1.5265 1.096 1.0972 1.096 1.0969 1.3937 1.3938 1.3949 1.0865 1.3949 1.0836 1.3947 1.086 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 6 2 2 2 4 4 5 1 1 1 3 3 11 3 3 3 12 12 22 2 2 2 9 9 24 2 2 2 10 10 26 9 9 9 10 10 14 6 6 6 8 8 29 7 7 7 8 8 31 4 4 4 13 13 33 5 5 5 13 13 35 11 11 11 12 12 37 8 8 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 39 6 7 7 4 5 20 5 20 20 3 11 21 11 21 21 12 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 14 28 14 28 28 8 29 30 29 30 30 8 31 32 31 32 32 13 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 15 16 16 17 40 40 18 41 41 19 42 42 19 43 43 18 44 44 107.603 110.4484 110.4611 111.2183 111.2255 109.5724 109.2774 111.5417 107.4765 107.6371 109.8054 108.9758 108.2038 110.6609 113.1594 105.8825 111.0948 110.9293 112.7655 109.554 104.6583 107.5887 111.1541 112.3864 111.1557 104.3694 109.7606 107.749 111.1681 111.2982 112.4371 109.8403 103.8552 107.945 109.8308 112.2663 107.9614 112.3019 106.667 107.5358 111.1135 109.3756 109.5275 110.086 110.1164 106.5105 111.1118 106.5992 109.5897 111.972 110.3313 107.0831 111.9809 109.6045 109.8123 109.3474 108.4428 107.5434 111.9429 109.6834 109.4073 109.5724 109.2455 106.8549 111.8236 109.538 109.642 109.5855 109.3599 106.7598 119.9052 119.9215 120.1733 119.914 120.7891 119.2968 119.9052 122.9577 117.1114 120.0009 120.005 119.9941 120.0034 120.041 119.9542 120.0033 120.0074 119.9893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 5 5 5 20 20 20 2 2 2 4 4 4 20 20 20 1 1 1 3 3 3 21 21 21 3 3 3 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 10 10 10 14 14 14 28 28 28 9 9 9 14 14 14 28 28 28 9 9 10 10 28 28 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 8 8 16 16 8 8 15 15 14 14 40 40 14 14 41 41 15 15 42 42 16 16 43 43 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 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 11 21 4 5 20 4 5 20 9 24 25 9 24 25 10 26 27 10 26 27 1 11 21 1 11 21 1 11 21 12 22 23 12 22 23 12 22 23 13 33 34 13 33 34 13 33 34 13 35 36 13 35 36 13 35 36 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 15 16 15 16 15 16 12 37 38 12 37 38 12 37 38 11 37 38 11 37 38 11 37 38 17 40 17 40 18 41 18 41 19 42 19 42 19 43 19 43 18 44 18 44 17 44 17 44 56.4407 177.8 -67.5094 -56.2098 -179.9991 62.2894 -179.6722 56.5385 -61.173 177.6198 61.0571 -59.8012 -59.3575 -175.9202 63.2215 -177.6399 59.5675 -61.681 59.3447 -63.4479 175.3036 -57.8219 -178.1645 63.1883 64.8399 -55.5027 -174.1499 -177.3988 62.2587 -56.3885 179.1237 57.0094 -63.7449 55.52 -66.5944 172.6513 -62.1446 175.741 54.9867 -66.2185 172.2468 54.3147 54.618 -66.9167 175.1512 177.5947 56.06 -61.8721 -54.4279 -176.2775 66.8171 68.4822 -53.3674 -170.2728 -176.4071 61.7433 -55.1622 56.3685 178.107 -65.5104 177.7471 -60.5145 55.8681 -67.0126 54.7259 171.1085 -56.3331 65.9167 -178.5236 67.2952 -170.4551 -54.8953 -177.4684 -55.2186 60.3411 -52.8191 -174.1422 68.7162 -178.5212 60.1557 -56.9859 63.12 -58.2031 -175.3446 52.7982 -66.2791 174.5572 178.48 59.4027 -59.7609 -63.9557 176.9669 57.8033 -89.9762 89.9959 145.68 -34.3479 28.6335 -151.3944 -53.9528 -175.6385 67.519 67.7296 -53.9561 -170.7985 -175.2787 63.0356 -53.8068 53.7057 175.3641 -67.9288 175.619 -62.7227 53.9844 -67.6326 54.0257 170.7329 179.9866 0.126 0.0145 -179.846 -179.9807 -1.8813 -0.0086 178.0908 -0.0123 -179.9397 179.8503 -0.0771 0.0006 179.5661 -178.2079 1.3576 0.0042 -179.8849 179.9316 0.0425 0.0016 179.8908 -179.5643 0.3249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 11819 LenP2D= 37829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.33D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00449 0.00530 0.00570 0.00603 0.00673 0.00775 0.01073 0.01496 0.01602 0.01684 0.02025 0.02106 0.02144 0.02156 0.02157 0.02159 0.02161 0.02165 0.02169 0.02228 0.02260 0.03116 0.03773 0.03869 0.04133 0.04216 0.04338 0.04409 0.04521 0.04820 0.04892 0.04930 0.04961 0.05033 0.05185 0.05459 0.05713 0.05766 0.05832 0.05922 0.06212 0.06339 0.06822 0.07507 0.07528 0.07927 0.08044 0.08085 0.08123 0.08210 0.08341 0.08608 0.08952 0.09147 0.09352 0.09433 0.10164 0.12010 0.12152 0.13234 0.13558 0.15027 0.15607 0.15817 0.15996 0.15999 0.16004 0.16017 0.16325 0.16905 0.17976 0.18170 0.20642 0.21320 0.22001 0.22006 0.23512 0.24516 0.25311 0.27641 0.27974 0.27999 0.28116 0.28906 0.28996 0.29229 0.29541 0.29780 0.31098 0.31401 0.33361 0.33644 0.33738 0.33844 0.33930 0.33973 0.33992 0.34001 0.34010 0.34032 0.34061 0.34124 0.34142 0.34147 0.34362 0.34406 0.34489 0.34518 0.34721 0.35012 0.35229 0.35269 0.35279 0.35475 0.35669 0.38115 0.39895 0.41029 0.42196 0.42859 0.46364 0.46483 0.46662 0.47580 0.51406 RFO step: Lambda=-3.55762739D-07. 1 2 3 0.00157139 0.00000197 0.00000000 0.00000095 0.00000030 0.00000030 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 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 2.77386 1.90127 2.85244 2.81972 2.81312 2.95754 2.92426 2.11397 2.90571 2.10404 2.92411 2.09400 2.09001 2.91019 2.08531 2.11758 2.91571 2.11802 2.08114 2.93458 2.93475 2.88468 2.09996 2.09146 2.09160 2.09233 2.09163 2.91517 2.09759 2.08968 2.91787 2.09186 2.09899 2.09170 2.09111 2.68012 2.68513 2.67195 2.07394 2.66791 2.07294 2.67059 2.07136 2.67381 2.07142 2.07078 1.79468 1.95180 2.03461 1.91606 1.85649 1.96937 1.93111 1.92652 1.89357 1.88578 1.88198 1.90444 1.90538 1.98347 1.90214 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1.87676 2.10624 2.11478 2.06216 2.11423 2.08055 2.08841 2.11115 2.09068 2.08135 2.09599 2.09246 2.09474 2.09896 2.09130 2.09293 2.08388 2.09997 2.09934 0.62687 2.78917 -1.43727 -1.35302 2.81575 0.70038 2.70628 0.59187 -1.52350 2.95190 0.83770 -1.20808 -1.04537 3.12361 1.07783 -3.00692 1.15466 -0.91101 1.03502 -1.08658 3.13093 -0.90240 -3.01613 1.16358 1.23879 -0.87494 -2.97841 -2.98051 1.18895 -0.91452 3.01088 0.91727 -1.14619 0.93723 -1.15637 3.06335 -1.13141 3.05817 0.99470 -1.20871 2.95452 0.93378 0.89210 -1.22785 3.03460 3.00519 0.88524 -1.13550 -1.02812 3.12181 1.08422 1.07096 -1.06229 -3.09988 3.12058 0.98733 -1.05026 1.01165 3.13703 -1.10058 3.12018 -1.03763 1.00794 -1.11929 1.00609 3.05167 -1.00814 1.10403 -3.13875 1.13212 -3.03890 -0.99849 -3.10786 -0.99570 1.04471 -0.93404 -3.05418 1.17057 -3.12390 1.03914 -1.01929 1.08655 -1.03360 -3.09203 0.93884 -1.16619 3.06210 3.13027 1.02524 -1.02966 -1.08101 3.09714 1.04225 -2.07472 1.06788 2.05908 -1.08152 -0.00773 3.13486 -0.94525 -3.07961 1.15001 1.16063 -0.97372 -3.02729 -3.05907 1.08976 -0.96380 1.01160 3.13990 -1.07841 3.13210 -1.02278 1.04210 -1.10226 1.02605 3.09093 -3.14025 0.00131 0.00037 -3.14125 3.14039 -0.00124 -0.00023 3.14132 -0.00017 3.14148 3.14145 -0.00008 -0.00011 3.14132 3.14152 -0.00023 -0.00017 3.14153 3.14136 -0.00012 0.00031 -3.14139 -3.14112 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000023 0.008659 0.001571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.217433e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 4 39 3 6 7 4 5 20 11 21 12 22 23 9 24 25 10 26 27 9 10 14 28 29 30 31 32 13 33 34 13 35 36 37 38 15 16 17 40 18 41 19 42 19 43 44 1.4679 1.0061 1.5094 1.4921 1.4886 1.5651 1.5475 1.1187 1.5376 1.1134 1.5474 1.1081 1.106 1.54 1.1035 1.1206 1.5429 1.1208 1.1013 1.5529 1.553 1.5265 1.1113 1.1068 1.1068 1.1072 1.1068 1.5426 1.11 1.1058 1.5441 1.107 1.1107 1.1069 1.1066 1.4183 1.4209 1.4139 1.0975 1.4118 1.097 1.4132 1.0961 1.4149 1.0961 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 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 4 3 3 6 2 2 2 4 4 5 1 1 1 3 3 11 3 3 3 12 12 22 2 2 2 9 9 24 2 2 2 10 10 26 9 9 9 10 10 14 6 6 6 8 8 29 7 7 7 8 8 31 4 4 4 13 13 33 5 5 5 13 13 35 11 11 11 12 12 37 8 8 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 39 6 7 7 4 5 20 5 20 20 3 11 21 11 21 21 12 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 14 28 14 28 28 8 29 30 29 30 30 8 31 32 31 32 32 13 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 15 16 16 17 40 40 18 41 41 19 42 42 19 43 43 18 44 44 102.8277 111.8297 116.5745 109.7823 106.369 112.8364 110.6444 110.3817 108.4938 108.0471 107.8298 109.1164 109.1702 113.6443 108.9848 108.0283 111.6026 109.0892 110.2514 108.5616 109.4132 107.83 111.6716 108.985 110.1044 109.5344 109.3212 107.1137 110.9698 110.9948 109.274 109.1409 108.898 107.4751 108.4289 112.8001 107.3613 112.6405 107.4296 107.9133 111.04 109.5451 109.0032 110.0496 109.758 107.3644 111.7904 108.7843 109.3017 109.4837 110.0271 107.3414 112.5604 108.2864 108.0026 109.7046 110.8951 107.2094 110.9161 109.3428 109.6347 110.5895 109.4932 106.7724 110.1957 110.0574 108.9286 110.6384 109.4283 107.5334 120.6919 121.1538 118.1543 121.1345 119.2058 119.6597 120.9613 119.7815 119.2572 120.0915 119.8866 120.022 120.2603 119.8203 119.9194 119.3981 120.3183 120.2836 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 5 5 5 20 20 20 2 2 2 4 4 4 20 20 20 1 1 1 3 3 3 21 21 21 3 3 3 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 10 10 10 14 14 14 28 28 28 9 9 9 14 14 14 28 28 28 9 9 10 10 28 28 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 8 8 16 16 8 8 15 15 14 14 40 40 14 14 41 41 15 15 42 42 16 16 43 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 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 11 21 4 5 20 4 5 20 9 24 25 9 24 25 10 26 27 10 26 27 1 11 21 1 11 21 1 11 21 12 22 23 12 22 23 12 22 23 13 33 34 13 33 34 13 33 34 13 35 36 13 35 36 13 35 36 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 15 16 15 16 15 16 12 37 38 12 37 38 12 37 38 11 37 38 11 37 38 11 37 38 17 40 17 40 18 41 18 41 19 42 19 42 19 43 19 43 18 44 18 44 17 44 17 35.9617 159.8351 -82.3073 -77.6031 161.2289 40.0394 154.9498 33.7818 -87.4077 169.0881 47.9425 -69.2716 -59.8999 178.9546 61.7404 -172.2563 66.1966 -52.1587 59.2989 -62.2482 179.3965 -51.844 -172.9319 66.544 70.8834 -50.2045 -170.7286 -170.9033 68.0088 -52.5154 172.5873 52.6315 -65.6004 53.7273 -66.2285 175.5396 -64.7593 175.2849 57.0531 -69.1966 169.3492 53.5621 51.1681 -70.286 173.9268 172.2295 50.7754 -65.0118 -58.8836 178.8972 62.1567 61.3824 -60.8368 -177.5773 178.8213 56.6021 -60.1384 57.9769 179.7355 -63.0572 178.8029 -59.4386 57.7687 -64.1147 57.6438 174.8512 -57.7587 63.2646 -179.818 64.8686 -174.108 -57.1907 -178.0797 -57.0564 59.861 -53.5377 -175.0012 67.0512 -179.0037 59.5328 -58.4147 62.2459 -59.2177 -177.1652 53.8036 -66.8129 175.4457 179.3633 58.7467 -58.9947 -61.9356 177.4478 59.7064 -118.9128 61.157 117.9337 -61.9965 -0.4843 179.5854 -54.1581 -176.4415 65.8964 66.4851 -55.7984 -173.4604 -175.2781 62.4384 -55.2236 57.9263 179.8665 -61.826 179.4166 -58.6433 59.6643 -63.1974 58.7428 177.0503 -179.9201 0.0817 0.0122 -179.986 179.925 -0.0673 -0.007 180.0007 -0.0064 179.9936 179.9918 -0.0082 -0.004 179.9858 179.9883 -0.0219 -0.0049 179.9866 179.9952 -0.0134 0.01 -179.9814 -179.9798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:19,17,18,12,13,15,16,5,11,9,10,6,7,14,8,3,4,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,14.3/rA:44ONCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s2;s2;;s6s8;s7s8;s4;s5;s11s12;s8;s14;s14;s15;s16;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.867863 0.000000 2.427254 1.463886 0.000000 1.427951 2.477384 1.537707 0.000000 2.982257 2.450065 1.534533 2.540111 0.000000 3.357530 1.469351 2.409334 2.859343 3.764805 0.000000 4.227782 1.469432 2.409586 3.784074 2.828248 2.425094 0.000000 5.472150 2.931440 4.301254 5.208166 5.176762 2.529785 2.529831 0.000000 4.429586 2.475082 3.774948 4.260546 4.924173 1.530863 2.905543 1.536705 0.000000 5.144946 2.475400 3.775315 4.952333 4.224448 2.905744 1.530918 1.536737 2.515011 0.000000 2.410005 3.824767 2.524541 1.531840 2.958479 4.285668 4.933911 6.619764 5.746950 6.263224 0.000000 3.554563 3.807958 2.525760 2.964562 1.528498 4.934775 4.249077 6.595165 6.252883 5.707023 2.531075 0.000000 2.981450 4.304758 2.953833 2.537825 2.531882 5.173389 5.154478 7.224271 6.565199 6.549990 1.529673 1.526530 0.000000 6.671976 4.333321 5.755111 6.583990 6.549495 3.886636 3.887019 1.516429 2.535148 2.535704 8.042449 8.013642 8.635722 0.000000 7.743516 5.415970 6.770058 7.539710 7.695982 4.709463 4.992142 2.519799 3.359253 3.758642 8.974665 9.105547 9.697243 1.393710 0.000000 6.958156 4.852963 6.309057 7.121380 6.878491 4.690980 4.390225 2.520099 3.359722 2.907902 8.598280 8.397374 9.034818 1.393819 2.416176 0.000000 8.908710 6.685916 8.079802 8.818779 8.946330 6.015571 6.239692 3.803279 4.585171 4.885781 10.282638 10.391071 10.983131 2.413988 1.394933 2.789921 0.000000 8.235193 6.238555 7.697611 8.463854 8.253633 6.001028 5.769427 3.803404 4.585411 4.266076 9.955779 9.776468 10.402898 2.413952 2.789777 1.394906 2.415991 0.000000 9.126472 7.035212 8.484814 9.228465 9.191484 6.565271 6.566252 4.303795 5.088591 5.089853 10.724635 10.691479 11.301329 2.787367 2.415943 2.416132 1.394746 1.394955 0.000000 3.355073 2.101856 1.100504 2.142912 2.142252 2.668830 2.659900 4.484167 4.095106 4.089149 2.749073 2.753752 3.298019 5.996303 6.859704 6.736214 8.223988 8.121226 8.779649 0.000000 2.051993 2.806113 2.209804 1.093595 3.508687 2.592210 4.162159 5.111341 3.980153 5.180780 2.111724 3.943454 3.446378 6.450059 7.250611 7.128357 8.532739 8.429022 9.057860 2.495307 0.000000 2.734396 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2.559709 2.968508 1.547371 5.038230 4.419778 6.773193 6.377320 5.883482 2.531507 0.000000 3.059842 4.359761 3.020844 2.562060 2.546456 5.375891 5.221766 7.337302 6.673971 6.546283 1.542642 1.544071 0.000000 6.387835 4.396357 5.890049 6.599775 6.704881 3.920033 3.928949 1.526509 2.564958 2.562658 8.119966 8.203496 8.700726 0.000000 7.723759 5.543801 6.987994 7.811027 7.787951 4.936973 4.939960 2.559645 3.655144 3.645831 9.311632 9.282608 9.894331 1.418257 0.000000 6.374936 4.914235 6.413142 6.877282 7.187979 4.593467 4.604565 2.567771 3.169766 3.173747 8.402588 8.670190 8.982721 1.420908 2.435606 0.000000 8.831297 6.829864 8.304340 9.042225 9.086365 6.231877 6.233473 3.865401 4.844654 4.835550 10.563117 10.596455 11.156128 2.466650 1.413935 2.820102 0.000000 7.673963 6.325566 7.822976 8.244446 8.573903 5.960083 5.967897 3.867929 4.486038 4.486699 9.766697 10.060503 10.351695 2.464994 2.816702 1.411796 2.441777 0.000000 8.814664 7.167623 8.674807 9.238305 9.439579 6.670457 6.674317 4.382314 5.188176 5.183214 10.772305 10.951708 11.367411 2.855817 2.449513 2.451212 1.413217 1.414919 0.000000 3.408745 2.172669 1.118664 2.193519 2.172233 2.615223 3.057160 4.741099 4.127571 4.426370 2.902523 2.822395 3.444088 6.247522 7.195411 6.955201 8.564755 8.360926 9.085008 0.000000 2.113681 2.743560 2.196101 1.113409 3.508473 2.793185 4.216158 5.194791 3.991431 5.119803 2.159560 3.935549 3.501466 6.453901 7.615386 6.753666 8.824581 8.088250 9.038157 2.466289 0.000000 2.745356 2.737121 2.178089 2.834954 1.108099 4.191831 2.952317 5.327213 5.160856 4.178760 3.353372 2.171143 2.782350 6.600224 7.774379 6.889754 8.988231 8.230635 9.194727 3.088573 3.867397 0.000000 4.039277 2.854830 2.191490 3.520173 1.105985 4.087126 2.672789 5.184066 5.221500 4.165718 3.990457 2.180643 3.501273 6.597363 7.543692 7.232988 8.864272 8.598297 9.338257 2.488272 4.351870 1.789299 0.000000 3.294775 2.124970 2.629269 2.679704 4.149923 1.103498 3.394069 3.504275 2.173888 3.914643 4.038996 5.097036 5.151669 4.729553 5.763084 5.238248 6.987290 6.557450 7.335082 2.694197 2.028198 4.527233 4.610137 0.000000 4.465664 2.152120 2.823775 3.706671 4.096536 1.120575 2.709893 2.823678 2.183861 3.316863 4.960416 5.210081 5.761010 4.239566 4.994178 5.179103 6.358631 6.502695 7.014040 2.520464 3.399635 4.661858 4.109427 1.789177 0.000000 4.761426 2.160516 2.891155 4.345506 3.192364 2.726751 1.120808 2.844029 3.348629 2.184240 5.479762 4.600561 5.617677 4.252664 5.001009 5.192861 6.363003 6.512743 7.020211 2.998259 4.679244 3.556463 2.660148 3.724849 2.515280 0.000000 3.919310 2.123958 2.751205 3.977067 2.486252 3.395214 1.101293 3.507071 3.924017 2.166605 5.048072 4.004384 4.886883 4.722258 5.749982 5.230192 6.969557 6.543730 7.317147 3.427543 4.633492 2.283488 2.194852 4.227509 3.715274 1.791753 0.000000 5.914539 3.351537 4.640275 5.675714 5.479961 2.777039 2.791453 1.111252 2.162473 2.163460 7.085659 6.907146 7.632405 2.146769 2.597300 3.456269 4.009859 4.611757 4.838103 4.696698 5.554975 5.697131 5.195443 3.780519 2.587627 2.611798 3.791139 0.000000 5.224840 3.458484 4.649971 5.023402 5.964220 2.176451 3.924720 2.194285 1.106753 3.489421 6.481542 7.207040 7.460511 2.819146 3.602496 3.489503 4.703398 4.614623 5.132464 4.737442 4.475805 6.169797 6.122994 2.502261 2.495718 4.156160 4.965939 2.490500 0.000000 3.998157 2.777142 4.099495 4.263642 5.249922 2.169501 3.350973 2.190587 1.106824 2.811735 5.791823 6.548272 6.639749 2.805936 4.084949 2.876175 5.080178 4.165198 5.118109 4.602104 3.950010 5.159890 5.586373 2.483134 3.094504 4.043009 4.164348 3.085206 1.783578 0.000000 4.331193 2.763268 4.135690 4.846566 4.530946 3.329123 2.169505 2.187416 2.805838 1.107214 6.257610 6.041435 6.502814 2.801472 4.075038 2.878295 5.070269 4.164398 5.111875 4.882833 5.135304 4.119736 4.558844 4.156021 4.012756 3.093090 2.467133 3.083916 3.829108 2.644833 0.000000 5.648839 3.448002 4.710307 5.833785 4.908926 3.907231 2.175941 2.194145 3.489592 1.106844 7.164073 6.446488 7.266281 2.811717 3.583383 3.489675 4.683063 4.609099 5.117999 5.187219 6.148061 4.719423 4.521691 4.956587 4.125081 2.489023 2.493244 2.494601 4.346671 3.833154 1.783702 0.000000 3.392395 4.262730 2.909466 2.160435 3.427776 4.685492 5.458880 7.088853 6.116960 6.746542 1.109997 2.825934 2.183239 8.493903 9.589642 8.918448 10.887315 10.297072 11.211634 2.773954 2.407410 4.070826 4.269340 4.138572 4.901188 5.671722 5.561217 7.249359 6.629122 6.228504 6.875309 7.614314 0.000000 2.620496 4.606013 3.527817 2.153638 3.963078 5.155561 5.891991 7.404114 6.343229 6.974493 1.105812 3.500380 2.195311 8.656321 9.899990 8.795953 11.089057 10.110706 11.189040 3.899569 2.496466 4.144409 5.019509 4.516468 5.712955 6.409568 5.884491 7.815562 6.929662 6.137317 6.816394 7.909587 1.783601 0.000000 4.448652 4.716554 3.512105 3.990441 2.180459 5.956170 4.969233 7.452927 7.221791 6.403612 3.500160 1.106963 2.193557 8.845384 9.904824 9.291702 11.198357 10.656142 11.543978 3.809996 5.003955 2.502650 2.487042 6.113469 6.110591 5.125577 4.347048 7.579636 8.107645 7.378649 6.535775 6.824013 3.830259 4.356865 0.000000 4.344417 4.254762 2.821382 3.338897 2.187043 5.152652 4.787617 7.036646 6.602260 6.310911 2.795448 1.110739 2.182319 8.527725 9.509412 9.135783 10.871303 10.542768 11.344074 2.626116 4.096133 3.092230 2.516293 5.167882 5.108978 4.734333 4.545933 7.013998 7.318479 6.920139 6.626843 6.866324 2.634187 3.823738 1.780092 0.000000 4.053348 5.426337 4.030406 3.515050 3.512817 6.373249 6.277034 8.409249 7.715238 7.633921 2.185441 2.194116 1.106879 9.789266 10.967371 10.082875 12.241706 11.451606 12.467121 4.280048 4.323683 3.793102 4.349374 6.078998 6.688275 6.597988 5.922081 8.661819 8.456637 7.694500 7.606956 8.332152 2.495114 2.553667 2.535413 2.521141 0.000000 2.773332 4.493556 3.404059 2.847044 2.797838 5.645147 5.280305 7.380732 6.774889 6.463943 2.170651 2.178373 1.106567 8.642604 9.906690 8.766910 11.099315 10.090092 11.186927 4.098283 3.864937 2.575540 3.795410 5.472436 6.193135 5.856276 4.812481 7.812405 7.642531 6.585580 6.246585 7.165438 3.088790 2.490170 2.523305 3.094994 1.785403 0.000000 1.006109 2.075113 2.350942 1.955159 3.028261 2.979254 3.147185 4.354981 3.601986 3.742883 3.250538 4.016510 3.773430 5.425972 6.775746 5.409857 7.868935 6.723101 7.851484 3.377772 2.454142 2.650702 3.849554 2.943850 3.951966 4.089730 3.227212 5.063967 4.518867 3.171967 3.335273 4.712613 4.083914 3.572925 4.777422 4.706842 4.836216 3.491761 0.000000 8.020016 5.609396 6.955108 7.916307 7.746510 4.936506 4.937058 2.755857 3.879619 3.867221 9.365083 9.202424 9.933642 2.175984 1.097480 3.431318 2.177027 3.914175 3.441252 7.004953 7.711280 7.871594 7.391656 5.808997 4.745704 4.750413 5.797070 2.324826 3.749543 4.556080 4.544102 3.726839 9.532151 10.037542 9.821994 9.313246 10.974998 10.054883 7.109454 0.000000 5.524041 4.451782 5.895408 6.191357 6.641954 4.314816 4.330275 2.778161 3.033751 3.045085 7.690031 8.076755 8.255128 2.184182 3.434256 1.096953 3.916985 2.170309 3.439366 6.567969 6.123842 6.240838 6.824857 4.851960 5.096163 5.113413 4.849644 3.838469 3.561563 2.409315 2.420822 3.572060 8.298721 8.005697 8.697424 8.630226 9.350072 7.955662 4.577715 4.343956 0.000000 9.836086 7.721542 9.164828 9.968828 9.938703 7.068416 7.067558 4.737168 5.739350 5.727815 11.476538 11.441216 12.069411 3.455253 2.178349 3.916202 1.096118 3.437365 2.179159 9.341568 9.728018 9.897451 9.642807 7.833545 7.066951 7.068486 7.813694 4.682754 5.499106 6.073575 6.061669 5.474911 11.742313 12.037517 12.032266 11.655874 13.144557 12.058883 8.880182 2.503200 5.013099 0.000000 7.923658 6.916836 8.379295 8.652698 9.094474 6.639974 6.648971 4.742351 5.196324 5.199823 10.145842 10.547206 10.720311 3.454169 3.912835 2.175736 3.436428 1.096146 2.179612 9.008971 8.514944 8.647518 9.206286 7.143432 7.298283 7.309013 7.130258 5.583845 5.364935 4.674242 4.676806 5.363595 10.755161 10.393838 11.123589 11.107947 11.811621 10.363494 7.009199 5.010312 2.493012 4.345506 0.000000 9.807028 8.246159 9.754107 10.281370 10.505830 7.746058 7.748841 5.478122 6.249058 6.243613 11.814999 12.019342 12.412720 3.951624 3.444295 3.444865 2.182078 2.183241 1.095808 10.176451 10.068600 10.227000 10.406248 8.378206 8.093759 8.098440 8.357924 5.912085 6.142595 6.128041 6.121506 6.126992 12.270952 12.198519 12.597639 12.429391 13.513722 12.199503 8.850241 4.347847 4.343237 2.514808 2.514253 0.000000 1.2189342 0.1410378 0.1371477 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= 229 230 231 231 232 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 11775 LenP2D= 37591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.62D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 227 228 229 229 230 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -791.284624494783 -791.400296825859 -0.115672331076 -791.668760603959 -0.268463778099 -791.673558999179 -0.004798395220 -791.679235803451 -0.005676804272 -791.679458106668 -0.000222303217 -791.679495169066 -0.000037062397 -791.679500328720 -0.000005159654 -791.679215920832 0.000284407888 -791.679216569496 -0.000000648664 -791.679216448946 0.000000120549 -791.679216655022 -0.000000206076 -791.679216659529 -0.000000004507 -791.679216659956 -0.000000000427 -791.679216660005 -0.000000000048 -791.679216660011 -0.000000000006 -791.679216660 16 7.886807296274e+02 -4.753657423007e+03 1.717054449750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391098. IVT= 194798 IEndB= 194798 NGot= 2818572288 MDV= 2400179831 LenX= 2400179831 LenY= 2400121790 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.91986012e-01 -1.18546868e-01 7.97812674e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016776372 0.004608409 -0.022895935 -0.001242500 0.004428295 -0.007808181 0.004623587 -0.007837064 -0.003591077 0.014440207 -0.002625484 0.013021196 0.013223640 -0.003296939 0.001566487 -0.018553822 0.003382251 -0.009728127 -0.018616036 -0.005691657 -0.010933550 -0.004995263 -0.005802863 -0.003159084 -0.001681128 -0.001506743 0.003067183 0.003576735 0.005188459 0.003858066 0.003455838 -0.004003150 -0.007100105 0.004854589 0.001966308 -0.002447415 0.004914318 -0.001655097 -0.001342017 0.024989209 -0.002260892 0.006295422 -0.005428917 0.004917657 0.006225996 -0.006236405 -0.002557725 -0.013090183 -0.007496147 0.005852453 0.006950573 -0.003761721 -0.003117631 -0.008313601 -0.013808197 -0.000427039 -0.004172653 0.003697784 0.001423903 0.015340396 -0.007410762 0.005862462 0.009723025 -0.002852683 0.002638411 -0.005328015 -0.008085524 -0.002355415 0.002571996 0.009727894 0.002316452 -0.001634311 0.001469328 0.001830091 0.014463005 0.002476139 0.000357653 0.014745347 0.009722369 -0.000805229 -0.001325770 0.001262745 0.002075364 0.007365409 -0.002953006 0.005340053 0.002790790 -0.000104763 -0.001891308 -0.005644350 -0.001654136 0.001663557 -0.006214456 -0.003062514 -0.004624392 0.002964592 -0.001617816 0.001728076 0.007439200 -0.000380756 0.007175030 -0.001825458 0.002655446 -0.006669275 -0.001658473 0.000786360 -0.000582520 0.008519403 0.007802670 0.000537988 0.001574914 -0.001189631 0.000924002 -0.006232037 -0.017200458 -0.005333596 -0.005860936 0.003886543 0.002084199 0.005969080 0.007862834 -0.003049556 -0.000559245 -0.005038765 0.002937791 0.003921999 -0.002075546 -0.003045939 -0.005816636 -0.006758114 -0.000099353 -0.001692465 0.024989209 0.007082024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -791.700607424946 -791.701832228864 -0.001224803918 -791.701834224438 -0.000001995574 -791.701836725498 -0.000002501059 -791.701753520450 0.000083205047 -791.701753888443 -0.000000367992 -791.701753883642 0.000000004801 -791.701754002130 -0.000000118489 -791.701754008733 -0.000000006602 -791.701754009103 -0.000000000370 -791.701754009168 -0.000000000065 -791.701754009195 -0.000000000027 -791.701754009 12 7.874690124248e+02 -4.717638312477e+03 1.699748288028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391098. IVT= 194798 IEndB= 194798 NGot= 2818572288 MDV= 2400179831 LenX= 2400179831 LenY= 2400121790 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.726843 -13.999756 -9.933265 -9.927203 -9.921133 -9.920823 -9.911557 -9.908125 -9.904859 -9.904645 -9.903625 -9.902509 -9.901686 -9.895235 -9.895204 -9.890373 -9.888280 -9.883195 -9.880085 -0.903185 -0.841777 -0.777575 -0.742811 -0.725407 -0.685186 -0.675552 -0.671606 -0.659945 -0.644061 -0.584719 -0.570120 -0.547412 -0.538406 -0.532356 -0.520083 -0.494582 -0.480765 -0.463511 -0.446818 -0.429723 -0.422915 -0.412296 -0.406081 -0.400496 -0.392068 -0.385912 -0.377639 -0.373810 -0.371692 -0.362301 -0.349812 -0.348066 -0.344517 -0.333020 -0.325932 -0.315782 -0.313913 -0.308545 -0.304273 -0.300048 -0.284650 -0.282897 -0.281382 -0.273616 -0.269936 -0.260302 -0.245955 -0.223969 -0.215190 -0.194633 -0.177778 -0.036746 -0.033934 0.069767 0.078744 0.081715 0.086934 0.094186 0.097485 0.099337 0.101464 0.112786 0.115073 0.119280 0.122272 0.127839 0.132616 0.135733 0.139365 0.145503 0.148904 0.151277 0.157174 0.160383 0.166949 0.172017 0.173802 0.183720 0.187147 0.189701 0.191915 0.194798 0.202718 0.207210 0.214255 0.216264 0.218249 0.223952 0.226255 0.229479 0.234840 0.235801 0.246545 0.249509 0.252498 0.267784 0.276786 0.279857 0.285916 0.294955 0.302746 0.312113 0.313854 0.317163 0.327858 0.334542 0.338363 0.342404 0.349067 0.355847 0.360390 0.367578 0.371858 0.376760 0.386010 0.397884 0.402645 0.403438 0.407889 0.413379 0.418034 0.429920 0.432583 0.436381 0.438973 0.444387 0.457250 0.469771 0.474249 0.483792 0.487248 0.490343 0.500595 0.506687 0.519698 0.534485 0.549099 0.566102 0.572271 0.589860 0.609445 0.616162 0.628870 0.633185 0.638298 0.661804 0.691795 0.704575 0.712780 0.762460 0.766908 0.781326 0.792012 0.820057 0.859282 0.865330 0.875407 0.887335 0.902826 0.914272 0.918545 0.930357 0.943772 0.955702 0.959818 0.985863 0.994985 1.003181 1.014987 1.030702 1.037152 1.057069 1.070427 1.077515 1.087107 1.116018 1.116816 1.125508 1.134802 1.145032 1.152313 1.171305 1.179393 1.185271 1.192998 1.209500 1.225335 1.237760 1.244023 1.261241 1.295243 1.308123 1.327667 1.352596 1.413318 1.454294 1.478668 1.505111 1.517841 1.673525 1.778125 22.341050 22.467434 22.520690 22.558797 22.565868 22.589145 22.604293 22.610940 22.637007 22.661073 22.665431 22.684911 22.686912 22.689570 22.701717 22.715349 22.781785 31.571500 41.562028 29.118169 22.049154 15.959532 15.958939 15.957528 15.957906 15.955115 15.957477 15.955826 15.955593 15.956304 15.954857 15.954556 15.956662 15.956758 15.957038 15.958035 15.957034 15.958177 2.393667 1.763440 1.469776 1.409390 1.437925 1.422799 1.532970 1.598576 1.492402 1.606540 1.516444 1.373229 1.396810 1.488769 1.475128 1.430792 1.227458 1.313058 0.964897 1.085083 1.293206 1.108192 1.289289 1.129906 1.285391 1.133913 1.160734 1.190166 1.206577 1.184653 1.193259 1.312908 1.188627 1.268864 1.208850 1.191643 1.375839 1.255483 1.135507 1.263487 1.188836 1.355767 1.446878 1.335578 1.187189 1.532633 1.449928 1.780568 1.131682 1.230656 2.122287 1.762197 1.374086 1.436819 1.355763 1.334166 1.243140 1.277318 1.394612 1.363398 1.150694 1.142267 1.196594 1.057754 1.218532 1.176547 1.232396 1.128902 1.215557 1.361486 1.197879 1.428117 1.523027 1.186756 1.307053 1.167381 1.264836 1.279859 1.447271 1.449170 1.513053 1.342317 1.284509 1.394938 1.510751 1.348387 1.458303 1.235750 1.376999 1.335634 1.148462 1.314788 1.268644 1.435394 1.504256 1.405255 1.504433 1.305630 1.401269 1.404328 1.552998 1.601469 1.644412 1.546004 1.518483 1.417504 1.668045 1.586006 1.595498 1.538435 1.522309 1.661765 1.821051 1.853728 1.760869 1.966188 1.817345 1.859623 1.799574 1.903267 1.971661 1.816331 1.869520 1.742000 2.393071 2.608941 2.614404 2.016956 1.963626 2.142811 2.107194 2.416936 1.793451 2.151863 2.197662 2.146391 2.143685 2.079356 2.196791 2.209981 2.140737 2.292236 1.977166 2.852356 2.053562 2.312917 1.950083 2.245724 2.544889 1.623510 2.208606 2.256100 2.209401 2.063787 2.561206 2.865496 2.652625 2.867429 2.706901 2.951038 2.915528 2.704104 2.894217 2.970186 2.889216 2.873280 3.024190 2.901456 3.025504 2.983095 2.997598 3.051688 2.949722 3.023585 2.872063 2.907420 2.589526 2.653505 2.648397 2.667664 2.716044 2.690657 2.714301 2.644341 2.756145 2.753047 2.757326 2.783741 2.878343 2.687490 2.858560 2.719231 2.731434 2.733103 2.756796 3.073958 3.051451 2.920043 2.975592 3.018489 4.103464 4.853081 57.408103 57.416984 57.416612 57.405985 57.405886 57.413389 57.412642 57.413923 57.396170 57.383082 57.382782 57.385211 57.386833 57.388916 57.389198 57.385983 57.381785 80.070704 105.848181 7.874690124248D+02 PT3948.600S 2017-04-14T01:46:46.000+02:00 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.443674 -0.096886 -0.008644 -0.147758 -0.468494 -0.399734 -0.386636 -0.184398 -0.487056 -0.497561 -0.454168 -0.434974 -0.392859 0.528982 -0.460367 -0.389425 -0.239534 -0.270407 -0.249518 0.186899 0.219891 0.234818 0.208770 0.225805 0.193037 0.183110 0.225730 0.208502 0.209825 0.223538 0.206954 0.212024 0.195702 0.219076 0.204844 0.193376 0.193691 0.226335 0.349897 0.240419 0.232510 0.228638 0.228275 0.231445 0.00000 -9.92082 -9.91156 -9.90812 -9.90486 -9.90464 -9.90363 -9.90251 -9.90169 -9.89523 -9.89520 -9.89037 -9.88828 -9.88320 -9.88009 -0.90318 -0.84178 -0.77758 -0.74281 -0.72541 -0.68519 -0.67555 -0.67161 -0.65995 -0.64406 -0.58472 -0.57012 -0.54741 -0.53841 -0.53236 -0.52008 -0.49458 -0.48077 -0.46351 -0.44682 -0.42972 -0.42292 -0.41230 -0.40608 -0.40050 -0.39207 -0.38591 -0.37764 -0.37381 -0.37169 -0.36230 -0.34981 -0.34807 -0.34452 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0.86533 0.87541 0.88734 0.90283 0.91427 0.91855 0.93036 0.94377 0.95570 0.95982 0.98586 0.99499 1.00318 1.01499 1.03070 1.03715 1.05707 1.07043 1.07751 1.08711 1.11602 1.11682 1.12551 1.13480 1.14503 1.15231 1.17131 1.17939 1.18527 1.19300 1.20950 1.22534 1.23776 1.24402 1.26124 1.29524 1.30812 1.32767 1.35260 1.41332 1.45429 1.47867 1.50511 1.51784 1.67353 1.77812 22.34105 22.46743 22.52069 22.55880 22.56587 22.58915 22.60429 22.61094 22.63701 22.66107 22.66543 22.68491 22.68691 22.68957 22.70172 22.71535 22.78179 31.57150 41.56203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72684 -13.99976 -9.93326 -9.92720 -9.92113 -9.92082 -9.91156 -9.90812 -9.90486 -9.90464 -9.90363 -9.90251 -9.90169 -9.89523 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0.84276 0.91201 0.06493 0.11481 0.20483 1.17430 0.81403 0.71984 0.62861 0.86393 0.86024 0.90467 0.03759 0.03536 0.17561 1.17429 0.81414 0.72270 0.64620 0.86075 0.88529 0.91537 0.07247 0.16335 0.20948 1.17429 0.81413 0.72225 0.64849 0.86146 0.88794 0.91054 0.06701 0.17446 0.19629 1.17428 0.81419 0.72412 0.63442 0.85743 0.88670 0.92169 0.07872 0.13673 0.20503 1.17430 0.81421 0.72137 0.64051 0.85593 0.90704 0.89036 0.09841 0.15858 0.15298 1.17428 0.81428 0.72318 0.62753 0.90361 0.85902 0.89740 0.15362 0.07517 0.15965 1.17442 0.81390 0.75641 0.40740 0.90807 0.75365 0.91238 -0.16942 0.19991 -0.30398 1.17440 0.81403 0.75162 0.56011 0.91690 0.76401 0.92994 0.07739 0.26102 0.22374 1.17437 0.81402 0.75068 0.54656 0.92931 0.76458 0.92239 0.13394 0.25155 0.11251 1.17442 0.81414 0.75507 0.52231 0.92722 0.75253 0.92293 0.08559 0.24784 0.02077 1.17442 0.81411 0.75430 0.53315 0.91491 0.75185 0.93678 -0.02382 0.24905 0.14579 1.17442 0.81417 0.75447 0.53545 0.93344 0.75825 0.91149 0.12330 0.24815 -0.00635 0.51468 0.29181 0.52155 0.29842 0.51090 0.27798 0.51736 0.26927 0.51859 0.26292 0.51117 0.30404 0.51163 0.31025 0.51956 0.24094 0.51665 0.27928 0.51304 0.27486 0.51306 0.27265 0.51293 0.27667 0.51303 0.27530 0.51247 0.30001 0.51211 0.26735 0.51492 0.28323 0.51349 0.30004 0.51529 0.28943 0.51121 0.27057 0.46899 0.18894 0.51685 0.25210 0.51692 0.25284 0.51640 0.25998 0.51637 0.26015 0.51600 0.25632 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.461882 -0.168992 -0.058414 -0.065818 -0.445526 -0.361942 -0.381102 -0.214189 -0.464041 -0.456854 -0.433324 -0.413699 -0.387743 0.547247 -0.473159 -0.399912 -0.222804 -0.250535 -0.246794 0.193508 0.180037 0.211116 0.213368 0.218482 0.184792 0.178119 0.239505 0.204074 0.212105 0.214294 0.210398 0.211665 0.187523 0.220542 0.201841 0.186467 0.195283 0.218222 0.342069 0.231058 0.230237 0.223614 0.223483 0.227683 0.00000 -3.17462701e-01 -2.17151384e-01 1.10213811e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8069 -0.5519 2.8014 2.9670 -114.3653 -117.0773 -115.9161 -1.4141 8.2189 1.8153 1.4209 -1.2910 -0.1299 -1.4141 8.2189 1.8153 -81.1984 3.0334 7.3243 11.1858 -0.5130 22.5396 -50.5443 -2.9817 3.0555 8.9754 -8882.1095 -703.2622 -717.2896 75.0133 55.0496 75.3123 66.7759 34.5051 73.1835 -1785.3048 -1659.9350 -252.3371 28.5599 -16.5996 10.1235 0 -791.701754 3.825E-9 3.739E-5 1.0564127,-0.959846,-0.0965667,-1.0513727,6.1105219,1.3495954 C01 [X(C17H25N1O1)] -0.3174627 -0.2171514 1.1021381 @ 0.000012764 0.000013486 -0.000074685 0.000011774 -0.000026254 -0.000161417 0.000108842 0.000044058 0.000117534 0.000009395 0.000049439 0.000107269 -0.000030289 0.000003111 -0.000026168 -0.000017913 0.000091868 0.000068153 0.000003520 -0.000065784 0.000118274 -0.000040625 0.000031973 0.000011615 0.000022813 -0.000019738 0.000019366 0.000009497 0.000021625 0.000015198 -0.000008543 -0.000026305 0.000063131 -0.000009982 -0.000050909 -0.000026435 0.000017092 0.000020672 0.000024932 -0.000043669 0.000002317 -0.000078674 0.000032397 0.000005751 0.000002820 0.000050985 -0.000015167 0.000040939 0.000008141 0.000000594 0.000018294 -0.000047346 0.000006666 -0.000002533 0.000005911 -0.000014617 -0.000014287 -0.000017825 -0.000010637 -0.000013432 0.000026662 0.000002426 -0.000017805 0.000004508 -0.000020163 0.000004105 0.000003858 0.000006876 -0.000012355 0.000007201 -0.000011257 -0.000030749 0.000017592 -0.000011066 -0.000042153 0.000020905 0.000019525 -0.000046404 0.000005735 -0.000007433 -0.000021950 0.000020297 -0.000000398 0.000005587 0.000010675 -0.000001492 -0.000006224 -0.000001266 -0.000010386 0.000016816 0.000005506 0.000003125 0.000013278 -0.000001439 -0.000009128 -0.000001300 0.000014035 -0.000000509 -0.000017346 -0.000007991 -0.000009107 -0.000019385 0.000003156 0.000016061 0.000013600 0.000003402 0.000014466 0.000007020 -0.000002641 -0.000006224 -0.000024338 -0.000000246 -0.000012778 -0.000015006 -0.000165241 -0.000053909 -0.000029357 -0.000005888 0.000010358 0.000007652 -0.000021757 0.000007481 -0.000007834 -0.000001910 0.000007038 0.000000097 -0.000011408 -0.000004954 0.000008572 -0.000000687 0.000009301 0.000005587 234.18799999999987 AuxInfo=1/0/N:19,17,18,12,13,15,16,5,11,9,10,6,7,14,8,3,4,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,14.3/rA:44ONCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s2;s2;;s6s8;s7s8;s4;s5;s11s12;s8;s14;s14;s15;s16;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000005662 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:19,17,18,12,13,15,16,5,11,9,10,6,7,14,8,3,4,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,14.3/rA:44ONCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s2;s2;;s6s8;s7s8;s4;s5;s11s12;s8;s14;s14;s15;s16;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1130.inp" -scrdir="/scratch/" chk=000005662-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 000005662 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000296 0.000072 0.087304 0.018997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.321178e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1438.7192364901 240 556 240 71 71 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 44 44 44 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 0 234.18799999999987 AuxInfo=1/0/N:19,17,18,12,13,15,16,5,11,9,10,6,7,14,8,3,4,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,14.3/rA:44ONCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s2;s2;;s6s8;s7s8;s4;s5;s11s12;s8;s14;s14;s15;s16;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.739095 0.000000 2.451705 1.509445 0.000000 1.467863 2.461581 1.565061 0.000000 3.041252 2.546780 1.547454 2.555575 0.000000 3.576834 1.492135 2.485943 3.091483 3.846394 0.000000 3.923357 1.488638 2.550475 3.807319 2.890706 2.438454 0.000000 5.275479 2.984453 4.441277 5.287044 5.297857 2.549577 2.563478 0.000000 4.401834 2.509034 3.850360 4.329182 5.052146 1.540006 2.928667 1.552912 0.000000 4.694993 2.498131 3.889695 4.880967 4.341279 2.909081 1.542928 1.553003 2.519553 0.000000 2.448929 3.863621 2.596926 1.537636 2.979053 4.523051 5.065895 6.774206 5.840588 6.283664 0.000000 3.646113 3.909014 2.559709 2.968508 1.547371 5.038231 4.419778 6.773193 6.377321 5.883483 2.531507 0.000000 3.059843 4.359761 3.020844 2.562060 2.546457 5.375891 5.221767 7.337302 6.673972 6.546284 1.542642 1.544071 0.000000 6.387836 4.396357 5.890050 6.599775 6.704881 3.920033 3.928949 1.526510 2.564958 2.562659 8.119966 8.203496 8.700727 0.000000 7.723759 5.543802 6.987994 7.811027 7.787952 4.936973 4.939960 2.559646 3.655143 3.645831 9.311632 9.282608 9.894332 1.418256 0.000000 6.374936 4.914236 6.413142 6.877283 7.187979 4.593467 4.604564 2.567772 3.169766 3.173747 8.402588 8.670190 8.982722 1.420908 2.435606 0.000000 8.831297 6.829864 8.304341 9.042224 9.086365 6.231876 6.233472 3.865402 4.844654 4.835549 10.563117 10.596455 11.156128 2.466649 1.413935 2.820101 0.000000 7.673962 6.325567 7.822977 8.244447 8.573903 5.960082 5.967896 3.867929 4.486038 4.486698 9.766697 10.060503 10.351695 2.464993 2.816702 1.411796 2.441776 0.000000 8.814664 7.167624 8.674808 9.238306 9.439580 6.670457 6.674317 4.382315 5.188176 5.183214 10.772306 10.951708 11.367411 2.855817 2.449513 2.451212 1.413217 1.414919 0.000000 3.408745 2.172669 1.118664 2.193520 2.172233 2.615223 3.057160 4.741098 4.127571 4.426370 2.902523 2.822395 3.444088 6.247522 7.195411 6.955202 8.564755 8.360925 9.085009 0.000000 2.113682 2.743560 2.196102 1.113410 3.508473 2.793185 4.216158 5.194791 3.991431 5.119803 2.159560 3.935550 3.501467 6.453901 7.615386 6.753666 8.824580 8.088250 9.038157 2.466290 0.000000 2.745355 2.737120 2.178089 2.834954 1.108099 4.191831 2.952318 5.327213 5.160856 4.178760 3.353372 2.171143 2.782351 6.600224 7.774379 6.889754 8.988230 8.230635 9.194727 3.088573 3.867397 0.000000 4.039277 2.854830 2.191490 3.520174 1.105986 4.087126 2.672790 5.184066 5.221501 4.165718 3.990458 2.180644 3.501275 6.597364 7.543692 7.232989 8.864272 8.598297 9.338257 2.488272 4.351871 1.789300 0.000000 3.294776 2.124970 2.629269 2.679704 4.149923 1.103498 3.394069 3.504275 2.173888 3.914643 4.038996 5.097036 5.151669 4.729553 5.763084 5.238249 6.987290 6.557450 7.335083 2.694197 2.028198 4.527233 4.610137 0.000000 4.465664 2.152121 2.823775 3.706671 4.096536 1.120574 2.709893 2.823677 2.183861 3.316863 4.960416 5.210082 5.761010 4.239565 4.994177 5.179103 6.358630 6.502694 7.014040 2.520464 3.399635 4.661859 4.109427 1.789176 0.000000 4.761425 2.160516 2.891155 4.345505 3.192364 2.726750 1.120809 2.844029 3.348629 2.184240 5.479762 4.600560 5.617677 4.252664 5.001010 5.192861 6.363003 6.512743 7.020212 2.998258 4.679244 3.556463 2.660148 3.724849 2.515280 0.000000 3.919311 2.123958 2.751206 3.977068 2.486252 3.395214 1.101294 3.507071 3.924017 2.166605 5.048073 4.004384 4.886884 4.722258 5.749982 5.230193 6.969556 6.543730 7.317148 3.427543 4.633493 2.283489 2.194852 4.227509 3.715274 1.791753 0.000000 5.914539 3.351537 4.640276 5.675715 5.479962 2.777038 2.791452 1.111252 2.162473 2.163460 7.085659 6.907146 7.632405 2.146769 2.597300 3.456269 4.009859 4.611757 4.838103 4.696698 5.554975 5.697131 5.195443 3.780519 2.587627 2.611798 3.791139 0.000000 5.224841 3.458485 4.649972 5.023403 5.964221 2.176452 3.924720 2.194285 1.106755 3.489421 6.481542 7.207041 7.460512 2.819146 3.602495 3.489504 4.703397 4.614623 5.132464 4.737442 4.475806 6.169797 6.122994 2.502262 2.495718 4.156161 4.965940 2.490500 0.000000 3.998156 2.777142 4.099495 4.263642 5.249921 2.169501 3.350972 2.190587 1.106825 2.811735 5.791823 6.548272 6.639749 2.805936 4.084950 2.876176 5.080178 4.165198 5.118109 4.602104 3.950010 5.159889 5.586373 2.483135 3.094503 4.043009 4.164348 3.085206 1.783579 0.000000 4.331193 2.763268 4.135690 4.846566 4.530946 3.329123 2.169505 2.187415 2.805837 1.107213 6.257610 6.041435 6.502815 2.801472 4.075037 2.878294 5.070268 4.164397 5.111875 4.882833 5.135305 4.119737 4.558844 4.156021 4.012756 3.093090 2.467134 3.083915 3.829108 2.644832 0.000000 5.648839 3.448002 4.710307 5.833785 4.908926 3.907231 2.175941 2.194145 3.489592 1.106845 7.164073 6.446488 7.266281 2.811718 3.583383 3.489675 4.683063 4.609099 5.118000 5.187218 6.148062 4.719424 4.521690 4.956587 4.125081 2.489023 2.493243 2.494601 4.346672 3.833155 1.783702 0.000000 3.392396 4.262730 2.909465 2.160435 3.427776 4.685493 5.458880 7.088853 6.116960 6.746543 1.109998 2.825934 2.183239 8.493903 9.589642 8.918449 10.887315 10.297072 11.211635 2.773955 2.407410 4.070826 4.269340 4.138572 4.901188 5.671721 5.561217 7.249359 6.629123 6.228504 6.875310 7.614315 0.000000 2.620497 4.606013 3.527817 2.153638 3.963078 5.155561 5.891991 7.404114 6.343230 6.974493 1.105811 3.500380 2.195310 8.656322 9.899990 8.795953 11.089057 10.110706 11.189041 3.899570 2.496466 4.144408 5.019509 4.516469 5.712955 6.409568 5.884492 7.815562 6.929663 6.137317 6.816394 7.909588 1.783601 0.000000 4.448652 4.716553 3.512104 3.990440 2.180458 5.956170 4.969234 7.452927 7.221791 6.403612 3.500160 1.106962 2.193557 8.845384 9.904824 9.291702 11.198357 10.656141 11.543978 3.809996 5.003955 2.502650 2.487042 6.113468 6.110591 5.125576 4.347048 7.579636 8.107645 7.378648 6.535775 6.824012 3.830259 4.356864 0.000000 4.344417 4.254762 2.821382 3.338897 2.187043 5.152652 4.787617 7.036645 6.602260 6.310911 2.795449 1.110740 2.182319 8.527725 9.509412 9.135783 10.871303 10.542768 11.344074 2.626116 4.096134 3.092230 2.516293 5.167882 5.108978 4.734333 4.545933 7.013998 7.318479 6.920139 6.626843 6.866324 2.634188 3.823738 1.780092 0.000000 4.053348 5.426337 4.030406 3.515049 3.512817 6.373249 6.277035 8.409248 7.715239 7.633921 2.185441 2.194116 1.106878 9.789266 10.967371 10.082876 12.241706 11.451606 12.467122 4.280048 4.323683 3.793102 4.349374 6.078998 6.688275 6.597988 5.922082 8.661819 8.456637 7.694500 7.606957 8.332152 2.495114 2.553667 2.535412 2.521142 0.000000 2.773333 4.493556 3.404059 2.847044 2.797838 5.645147 5.280306 7.380732 6.774890 6.463943 2.170651 2.178373 1.106567 8.642605 9.906691 8.766911 11.099315 10.090092 11.186928 4.098284 3.864938 2.575540 3.795411 5.472436 6.193136 5.856276 4.812482 7.812405 7.642532 6.585580 6.246586 7.165438 3.088791 2.490171 2.523304 3.094994 1.785402 0.000000 1.006109 2.075113 2.350942 1.955159 3.028262 2.979255 3.147185 4.354980 3.601985 3.742882 3.250538 4.016510 3.773431 5.425971 6.775745 5.409857 7.868935 6.723101 7.851484 3.377772 2.454142 2.650701 3.849555 2.943850 3.951965 4.089729 3.227212 5.063966 4.518867 3.171966 3.335273 4.712613 4.083914 3.572925 4.777422 4.706842 4.836216 3.491762 0.000000 8.020016 5.609397 6.955108 7.916306 7.746510 4.936505 4.937057 2.755857 3.879618 3.867221 9.365083 9.202424 9.933642 2.175983 1.097480 3.431317 2.177027 3.914175 3.441252 7.004953 7.711280 7.871594 7.391655 5.808996 4.745704 4.750413 5.797070 2.324826 3.749543 4.556080 4.544101 3.726839 9.532151 10.037542 9.821993 9.313246 10.974998 10.054883 7.109453 0.000000 5.524041 4.451782 5.895409 6.191357 6.641954 4.314816 4.330274 2.778161 3.033750 3.045085 7.690031 8.076755 8.255129 2.184182 3.434256 1.096954 3.916985 2.170309 3.439366 6.567969 6.123842 6.240838 6.824858 4.851960 5.096162 5.113413 4.849644 3.838469 3.561563 2.409315 2.420822 3.572061 8.298721 8.005697 8.697424 8.630227 9.350072 7.955662 4.577715 4.343956 0.000000 9.836086 7.721543 9.164829 9.968828 9.938704 7.068416 7.067558 4.737169 5.739350 5.727816 11.476538 11.441216 12.069412 3.455253 2.178350 3.916202 1.096118 3.437365 2.179159 9.341569 9.728019 9.897452 9.642807 7.833545 7.066951 7.068487 7.813695 4.682754 5.499106 6.073575 6.061668 5.474912 11.742314 12.037518 12.032266 11.655874 13.144557 12.058884 8.880182 2.503201 5.013099 0.000000 7.923658 6.916836 8.379296 8.652698 9.094474 6.639973 6.648970 4.742351 5.196324 5.199823 10.145841 10.547206 10.720311 3.454169 3.912836 2.175736 3.436429 1.096147 2.179612 9.008971 8.514944 8.647517 9.206286 7.143433 7.298282 7.309013 7.130258 5.583845 5.364936 4.674242 4.676805 5.363595 10.755161 10.393838 11.123588 11.107947 11.811621 10.363494 7.009198 5.010312 2.493011 4.345507 0.000000 9.807028 8.246159 9.754108 10.281370 10.505831 7.746058 7.748840 5.478122 6.249057 6.243613 11.814999 12.019343 12.412721 3.951624 3.444295 3.444865 2.182078 2.183242 1.095807 10.176452 10.068600 10.227000 10.406248 8.378207 8.093758 8.098441 8.357924 5.912085 6.142595 6.128042 6.121506 6.126993 12.270952 12.198520 12.597639 12.429391 13.513723 12.199504 8.850241 4.347846 4.343237 2.514808 2.514254 0.000000 C17H25NO 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 0 234.18799999999987 AuxInfo=1/0/N:19,17,18,12,13,15,16,5,11,9,10,6,7,14,8,3,4,2,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,14.3/rA:44ONCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s2;s2;;s6s8;s7s8;s4;s5;s11s12;s8;s14;s14;s15;s16;s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2189342 0.1410378 0.1371477 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= 13530 NPrTT= 67635 LenC2= 11775 LenP2D= 37591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.62D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 227 227 228 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -791.340955639925 -791.442264642870 -0.101309002944 -791.687848209992 -0.245583567123 -791.694781644578 -0.006933434586 -791.701442924729 -0.006661280150 -791.701688002995 -0.000245078267 -791.701712873933 -0.000024870938 -791.701719136751 -0.000006262817 -791.701759974221 -0.000040837471 -791.701760293139 -0.000000318918 -791.701760372298 -0.000000079159 -791.701760549580 -0.000000177281 -791.701760559049 -0.000000009470 -791.701760559543 -0.000000000493 -791.701760559590 -0.000000000047 -791.701760559584 0.000000000006 -791.701760560 16 7.874690590621e+02 -4.717638409580e+03 1.699748353468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391502. IVT= 195202 IEndB= 195202 NGot= 2818572288 MDV= 2400179427 LenX= 2400179427 LenY= 2400121386 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= 28920 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425209131. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 2.83D+02 9.03D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 6.87D+01 2.67D+00. 132 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.30D-01 5.67D-02. 132 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.41D-05 7.05D-04. 64 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.63D-08 1.56D-05. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.11D-12 9.51D-08. 1 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 6.67D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 596 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.306 -0.973 159.641 1.955 -13.512 146.069 362.257 2.441 296.035 4.107 -54.867 269.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2734.900S 2017-04-14T01:52:41.000+02:00 -18.72685 -13.99975 -9.93327 -9.92721 -9.92114 -9.92082 -9.91155 -9.90812 -9.90486 -9.90464 -9.90362 -9.90251 -9.90168 -9.89524 -9.89519 -9.89037 -9.88827 -9.88320 -9.88009 -0.90319 -0.84178 -0.77758 -0.74281 -0.72540 -0.68519 -0.67555 -0.67160 -0.65994 -0.64406 -0.58472 -0.57012 -0.54741 -0.53840 -0.53235 -0.52008 -0.49458 -0.48077 -0.46351 -0.44682 -0.42972 -0.42291 -0.41229 -0.40608 -0.40049 -0.39207 -0.38591 -0.37764 -0.37381 -0.37169 -0.36230 -0.34981 -0.34807 -0.34451 -0.33302 -0.32593 -0.31578 -0.31391 -0.30855 -0.30427 -0.30004 -0.28465 -0.28289 -0.28138 -0.27361 -0.26994 -0.26030 -0.24595 -0.22397 -0.21518 -0.19464 -0.17778 -0.03674 -0.03393 0.06977 0.07875 0.08172 0.08693 0.09418 0.09748 0.09934 0.10146 0.11280 0.11508 0.11929 0.12227 0.12784 0.13261 0.13575 0.13936 0.14551 0.14891 0.15128 0.15718 0.16039 0.16695 0.17202 0.17381 0.18373 0.18715 0.18971 0.19192 0.19480 0.20272 0.20723 0.21426 0.21627 0.21825 0.22396 0.22626 0.22948 0.23485 0.23581 0.24655 0.24951 0.25251 0.26780 0.27678 0.27987 0.28592 0.29496 0.30275 0.31212 0.31387 0.31717 0.32787 0.33454 0.33838 0.34242 0.34905 0.35586 0.36039 0.36759 0.37186 0.37676 0.38600 0.39787 0.40263 0.40344 0.40790 0.41338 0.41805 0.42992 0.43258 0.43640 0.43898 0.44439 0.45725 0.46978 0.47426 0.48382 0.48727 0.49036 0.50061 0.50668 0.51970 0.53448 0.54911 0.56611 0.57226 0.58987 0.60946 0.61618 0.62887 0.63318 0.63830 0.66178 0.69179 0.70459 0.71278 0.76246 0.76694 0.78133 0.79201 0.82007 0.85927 0.86534 0.87540 0.88735 0.90283 0.91427 0.91852 0.93036 0.94378 0.95570 0.95982 0.98586 0.99499 1.00319 1.01499 1.03070 1.03714 1.05708 1.07043 1.07752 1.08711 1.11602 1.11682 1.12551 1.13480 1.14504 1.15231 1.17131 1.17939 1.18528 1.19299 1.20951 1.22534 1.23777 1.24401 1.26127 1.29525 1.30813 1.32768 1.35259 1.41332 1.45429 1.47866 1.50511 1.51783 1.67352 1.77814 22.34105 22.46743 22.52069 22.55880 22.56587 22.58914 22.60430 22.61094 22.63701 22.66107 22.66543 22.68491 22.68691 22.68957 22.70172 22.71535 22.78179 31.57150 41.56202 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.461847 -0.169118 -0.058522 -0.065782 -0.445562 -0.361846 -0.380871 -0.213946 -0.464146 -0.456849 -0.433571 -0.413526 -0.387783 0.547331 -0.473180 -0.399968 -0.222811 -0.250540 -0.246786 0.193564 0.180050 0.211170 0.213361 0.218462 0.184758 0.178038 0.239485 0.203971 0.212117 0.214308 0.210327 0.211667 0.187583 0.220583 0.201808 0.186444 0.195286 0.218247 0.342082 0.231061 0.230182 0.223614 0.223478 0.227678 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C C C C C C C C C C -0.119764 -0.169118 0.135042 0.114268 -0.021031 0.041374 0.036652 -0.009975 -0.037721 -0.034856 -0.025405 -0.025274 0.025750 0.547331 -0.242120 -0.169786 0.000803 -0.027062 -0.019108 0.00000 -3.11556218e-01 -9.84902766e-01 5.43603398e-01 2.56305694e+02 -9.73392398e-01 1.59640850e+02 1.95528408e+00 -1.35118206e+01 1.46069293e+02 -19.2311 -5.6835 0.0003 0.0005 0.0007 7.3014 19.7902 30.8259 43.5564 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7913 30.4461 43.4552 82.9697 86.0069 124.9442 149.1908 186.8569 196.8122 220.2526 241.8441 282.0854 287.7514 299.5880 346.0349 368.3797 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