Gaussian 09 GINC-KIMIK2075 CBGUSER 000108619 EM64L-G09RevD.01 3-Aug-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 260.22369999999984 0 1 AuxInfo=1/0/N:19,18,17,15,13,11,9,7,5,6,8,10,12,14,16,2,3,4,1/E:(17,18)/CRV:1.3,2.3,17.1,18.1/rA:49SOO1O1CCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s2;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3601.inp" -scrdir="/scratch/" chk=000108619.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 000108619 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 32 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 5 5 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 17 17 17 18 18 19 19 2 3 4 16 47 6 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 16 38 39 17 40 41 42 43 18 44 45 19 46 48 49 1.6312 1.4518 1.4521 1.7642 0.9861 1.5339 1.534 1.0975 1.0974 1.5313 1.0968 1.0968 1.531 1.0968 1.0968 1.5319 1.0969 1.097 1.5324 1.0967 1.0969 1.5318 1.0969 1.097 1.5333 1.0974 1.0975 1.5311 1.0966 1.0965 1.5311 1.0968 1.0971 1.5226 1.0971 1.0972 1.5304 1.0971 1.0975 1.0948 1.0954 1.5004 1.0965 1.0969 1.3374 1.087 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 15 15 36 12 12 12 16 16 38 13 13 13 17 17 40 1 1 1 14 14 42 15 15 15 18 18 44 17 17 19 18 18 48 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 3 4 16 4 16 16 47 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 14 42 43 42 43 43 18 44 45 44 45 45 19 46 46 48 49 49 108.733 108.6926 97.5085 121.4764 108.9567 108.8161 115.4818 115.3582 108.5404 108.8066 108.7046 108.6414 106.4277 113.2389 108.9823 109.0655 109.2209 109.3089 106.823 113.2477 108.9973 109.0276 109.1193 109.424 106.8229 113.3631 109.289 108.9493 109.0931 109.1561 106.7799 113.3916 109.4635 109.0125 109.0067 108.9836 106.7695 112.8597 109.0557 109.1929 109.5166 109.1599 106.8784 115.6232 108.5289 108.7464 108.8459 108.3532 106.3562 111.3123 109.5516 109.5695 109.4989 109.6077 107.2098 113.5431 109.1066 108.5837 109.3656 109.2558 106.7618 112.9203 109.1678 109.4815 109.4962 109.2487 106.3113 111.3836 109.4118 109.2512 110.0813 109.6366 106.9702 113.0301 107.5455 107.0272 110.73 109.7444 108.5987 111.1366 109.764 109.7173 108.5995 110.6149 106.9072 124.0962 117.3092 118.5907 120.4207 121.5599 118.0194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 16 2 2 2 3 3 3 4 4 4 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 15 15 44 44 45 45 17 17 46 46 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 2 2 2 16 16 16 16 16 16 16 16 16 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 47 47 47 14 42 43 14 42 43 14 42 43 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 17 40 41 17 40 41 17 40 41 1 42 43 1 42 43 1 42 43 18 44 45 18 44 45 18 44 45 19 46 19 46 19 46 48 49 48 49 -176.6756 -42.5051 70.3269 172.8149 -64.6519 51.8779 59.9982 -177.4686 -60.9389 -74.4529 48.0803 164.6101 179.4167 57.6413 -58.6354 -58.3573 179.8673 63.5906 57.0674 -64.708 179.0153 177.5958 55.9335 -60.3302 55.4577 -66.2045 177.5317 -59.9667 178.3711 62.1073 -179.2719 -57.3548 58.976 -57.6302 64.2869 -179.3824 58.9164 -179.1665 -62.8358 -179.7058 -57.7531 58.6982 -58.112 63.8406 -179.708 58.4418 -179.6056 -63.1542 -176.8169 61.2319 -55.2229 61.1568 -60.7945 -177.2492 -55.1804 -177.1317 66.4136 -175.8491 61.5634 -53.7386 61.944 -60.6435 -175.9454 -54.2369 -176.8244 67.8737 -178.5905 -57.3413 60.0115 -56.8992 64.3501 -178.2972 59.7968 -178.9539 -61.6012 -178.1611 59.5814 -56.4247 -55.7418 -177.9993 65.9946 59.519 -62.7385 -178.7446 -179.5762 58.3778 -57.6217 59.1438 -62.9022 -178.9017 -58.2005 179.7536 63.754 176.4537 -61.6122 55.1869 -61.4325 60.5017 177.3008 55.0925 177.0266 -66.1743 -178.3762 60.8846 -58.9936 -56.515 -177.2541 62.8676 59.5385 -61.2007 178.9211 -178.5225 61.3271 -55.8697 59.9319 -60.2185 -177.4153 -57.4808 -177.6313 65.172 119.2072 -61.523 -119.9545 59.3153 -2.926 176.3438 179.6371 -0.4153 0.376 -179.6764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 294 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 49 49 49 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= 15931 NPrTT= 77516 LenC2= 10511 LenP2D= 32150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.05D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00148 0.00221 0.00237 0.00259 0.00284 0.00325 0.00327 0.00332 0.00344 0.00350 0.00359 0.00368 0.00400 0.00720 0.01787 0.02919 0.03308 0.03420 0.03433 0.03443 0.03448 0.03456 0.03480 0.03490 0.03501 0.03579 0.03633 0.03810 0.04099 0.04246 0.04423 0.04735 0.04775 0.04785 0.04792 0.04794 0.04801 0.04804 0.04818 0.04820 0.04843 0.04912 0.05481 0.07143 0.07654 0.07959 0.08244 0.08286 0.08378 0.08392 0.08424 0.08429 0.08439 0.08443 0.08448 0.08469 0.08498 0.09368 0.11284 0.11877 0.12062 0.12161 0.12219 0.12240 0.12272 0.12281 0.12286 0.12292 0.12304 0.12380 0.12441 0.12898 0.13692 0.15665 0.15902 0.16000 0.16007 0.19114 0.20044 0.21181 0.21440 0.21846 0.21881 0.21908 0.21909 0.21914 0.21935 0.21961 0.22061 0.22094 0.22270 0.22832 0.23543 0.26274 0.29066 0.29094 0.29129 0.29234 0.29269 0.29278 0.29307 0.29353 0.29433 0.29561 0.30256 0.30828 0.32634 0.33921 0.33953 0.33965 0.33969 0.33977 0.33982 0.33985 0.33994 0.34010 0.34014 0.34020 0.34022 0.34025 0.34028 0.34033 0.34038 0.34040 0.34044 0.34057 0.34061 0.34067 0.34092 0.34156 0.34216 0.34539 0.35113 0.35329 0.35485 0.37037 0.50056 0.58782 0.60136 0.87411 RFO step: Lambda=-1.53266099D-08. 1 2 3 0.00209669 0.00000297 0.00000000 0.00000169 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 3.53065 3.05824 3.05830 3.64091 1.88927 2.92006 2.92001 2.09807 2.09838 2.92055 2.09772 2.09785 2.91995 2.09826 2.09800 2.92003 2.09778 2.09775 2.92015 2.09812 2.09843 2.92221 2.09653 2.09639 2.91992 2.09800 2.09805 2.93195 2.09572 2.09592 2.91953 2.09865 2.09794 2.88617 2.09162 2.09138 2.93364 2.09759 2.09473 2.08127 2.08131 2.86143 2.10024 2.09309 2.56460 2.08342 2.07120 2.07396 1.91533 1.91621 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0.00102 0.00101 0.00097 0.00095 0.00094 0.00096 0.00095 0.00094 0.00038 0.00036 0.00044 0.00033 0.00032 0.00040 0.00030 0.00028 0.00036 0.00022 0.00024 0.00023 0.00022 0.00024 0.00022 0.00022 0.00023 0.00022 -0.00097 -0.00098 -0.00088 -0.00095 -0.00096 -0.00086 -0.00101 -0.00102 -0.00092 0.00028 0.00026 0.00027 0.00025 0.00023 0.00024 0.00023 0.00021 0.00022 -0.00130 -0.00132 -0.00125 -0.00128 -0.00130 -0.00123 -0.00133 -0.00134 -0.00127 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00007 -0.00008 -0.00007 -0.00088 -0.00086 -0.00089 -0.00079 -0.00077 -0.00080 -0.00084 -0.00083 -0.00086 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00050 0.00059 0.00049 0.00058 0.00046 0.00055 0.00011 -0.00012 0.00002 -0.00021 3.53096 3.05831 3.05832 3.64098 1.88928 2.92004 2.92001 2.09807 2.09838 2.92055 2.09771 2.09786 2.91994 2.09826 2.09800 2.92000 2.09779 2.09774 2.92014 2.09813 2.09843 2.92220 2.09653 2.09641 2.91992 2.09800 2.09805 2.93197 2.09572 2.09590 2.91953 2.09865 2.09794 2.88611 2.09161 2.09140 2.93361 2.09759 2.09473 2.08128 2.08131 2.86143 2.10024 2.09309 2.56460 2.08341 2.07120 2.07395 1.91530 1.91618 1.62408 2.08087 1.93697 1.93618 1.88537 1.97872 1.90610 1.90819 1.90729 1.90562 1.85375 1.97599 1.90821 1.90602 1.90680 1.90854 1.85433 1.97742 1.90806 1.90662 1.90617 1.90789 1.85360 1.97495 1.90512 1.90731 1.90938 1.90777 1.85551 1.97901 1.90604 1.90761 1.90705 1.90636 1.85359 1.97002 1.90968 1.90766 1.90749 1.90831 1.85727 1.97730 1.90763 1.90692 1.90663 1.90762 1.85367 1.95405 1.90771 1.90896 1.91447 1.91373 1.86264 1.97662 1.90801 1.90686 1.90709 1.90747 1.85376 1.92572 1.91070 1.91011 1.92034 1.91933 1.87698 1.97047 1.90890 1.91528 1.90671 1.90271 1.85626 1.92054 1.79076 1.79039 1.99762 1.99883 1.94181 1.96918 1.88938 1.91414 1.90848 1.91702 1.86238 2.19116 2.01743 2.07457 2.12507 2.12014 2.03798 -1.14971 1.16936 -3.13210 -3.12095 -0.98791 1.02799 1.19876 -2.95139 -0.93549 -1.15667 0.97637 2.99226 3.09852 0.96831 -1.05382 -1.05350 3.09948 1.07735 0.96797 -1.16224 3.09882 3.10381 0.97355 -1.04795 0.97330 -1.15696 3.10473 -1.04740 3.10552 1.08403 3.09522 -1.05740 0.96513 -1.05697 1.07359 3.09613 0.96577 3.09634 -1.16431 3.11662 -1.03556 0.98536 -1.03525 1.09576 3.11667 0.98590 3.11691 -1.14536 3.10388 0.97579 -1.05160 0.97570 -1.15239 3.10340 -1.04948 3.10562 1.07822 3.12121 0.99075 -1.03075 0.99076 -1.13970 3.12198 -1.03001 3.12271 1.10120 3.11571 -1.04258 0.99089 -1.03814 1.08675 3.12022 0.98838 3.11327 -1.13644 3.13296 1.00209 -1.01971 -1.01921 3.13311 1.11131 1.00213 -1.12873 3.13265 3.13241 1.01656 -1.03658 1.01139 -1.10445 3.12559 -1.02870 3.13864 1.08550 3.13410 -1.02225 1.00781 -1.01771 1.10913 3.13919 1.00392 3.13076 -1.12237 3.13788 1.13251 -1.13966 -1.03521 -3.04057 0.97043 1.02918 -0.97618 3.03482 3.10086 0.98636 -1.03934 0.97280 -1.14171 3.11577 -1.04897 3.11971 1.09401 2.13243 -1.00072 -2.04715 1.10289 -0.00894 3.14110 -3.13643 0.00530 -0.00354 3.13819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000005 0.007993 0.002096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.960288e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 5 5 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 17 17 17 18 18 19 19 2 3 4 16 47 6 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 16 38 39 17 40 41 42 43 18 44 45 19 46 48 49 1.8683 1.6184 1.6184 1.9267 0.9998 1.5452 1.5452 1.1102 1.1104 1.5455 1.1101 1.1101 1.5452 1.1104 1.1102 1.5452 1.1101 1.1101 1.5453 1.1103 1.1104 1.5464 1.1094 1.1094 1.5452 1.1102 1.1102 1.5515 1.109 1.1091 1.5449 1.1106 1.1102 1.5273 1.1068 1.1067 1.5524 1.11 1.1085 1.1014 1.1014 1.5142 1.1114 1.1076 1.3571 1.1025 1.096 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 15 15 36 12 12 12 16 16 38 13 13 13 17 17 40 1 1 1 14 14 42 15 15 15 18 18 44 17 17 19 18 18 48 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 3 4 16 4 16 16 47 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 14 42 43 42 43 43 18 44 45 44 45 45 19 46 46 48 49 49 109.7405 109.7907 93.0471 119.2249 110.9796 110.9363 108.034 113.3735 109.211 109.3314 109.2826 109.1817 106.2112 113.2118 109.3333 109.2079 109.2508 109.3534 106.2466 113.2978 109.3262 109.2385 109.2158 109.314 106.2032 113.1615 109.1519 109.2815 109.3969 109.3067 106.3125 113.3885 109.2076 109.2993 109.267 109.2244 106.2029 112.8653 109.4188 109.3037 109.2938 109.3385 106.4152 113.2915 109.2999 109.2554 109.2418 109.2999 106.2076 111.9669 109.3022 109.3709 109.6884 109.6511 106.7197 113.251 109.3223 109.2558 109.2671 109.2905 106.2123 110.3279 109.473 109.4476 110.0316 109.967 107.5443 112.9013 109.3705 109.7383 109.2466 109.0155 106.356 110.042 102.6051 102.5812 114.4486 114.5232 111.2613 112.8229 108.2545 109.6712 109.3497 109.838 106.7068 125.545 115.5897 118.8637 121.7581 121.4752 116.7667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 16 2 2 2 3 3 3 4 4 4 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 15 15 44 44 45 45 17 17 46 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 2 2 2 16 16 16 16 16 16 16 16 16 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 47 47 47 14 42 43 14 42 43 14 42 43 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 17 40 41 17 40 41 17 40 41 1 42 43 1 42 43 1 42 43 18 44 45 18 44 45 18 44 45 19 46 19 46 19 46 48 49 48 -65.7932 67.0827 -179.3733 -178.6672 -56.4579 59.0495 68.8339 -168.9568 -53.4494 -66.1229 56.0864 171.5939 177.4364 55.3878 -60.474 -60.4526 177.4987 61.6369 55.3674 -66.6812 177.4569 177.7875 55.7302 -60.0928 55.7165 -66.3408 177.8362 -60.0601 177.8826 62.0596 177.3011 -60.6283 55.2524 -60.6042 61.4665 177.3471 55.2929 177.3635 -66.7558 178.5101 -59.3912 56.3993 -59.371 62.7277 178.5181 56.4325 178.5312 -65.6784 177.8178 55.888 -60.2776 55.8843 -66.0455 177.7889 -60.1476 177.9226 61.757 178.8196 56.7523 -59.0707 56.754 -65.3133 178.8636 -59.0279 178.9048 63.0818 178.5728 -59.6792 56.8244 -59.4271 62.3209 178.8245 56.6878 178.4358 -65.0606 179.4895 57.401 -58.4403 -58.4108 179.5007 63.6594 57.4047 -64.6838 179.4749 179.5483 58.3203 -59.3204 58.0222 -63.2058 179.1535 -58.8643 179.9078 62.267 179.5751 -58.5657 57.748 -58.3056 63.5536 179.8672 57.5243 179.3835 -64.3028 179.8373 64.9375 -65.2471 -59.2677 -174.1676 55.6479 59.016 -55.8839 173.9316 177.6666 56.5132 -59.5512 55.7376 -65.4158 178.5198 -60.0999 178.7467 62.6823 122.1504 -57.3708 -117.3206 63.1581 -0.5386 179.9402 -179.7108 0.3105 -0.2039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.22369999999984 AuxInfo=1/0/N:19,18,17,15,13,11,9,7,5,6,8,10,12,14,16,2,3,4,1/E:(17,18)/CRV:1.3,2.3,17.1,18.1/rA:49SOO1O1CCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s2;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631192 0.000000 1.451847 2.507949 0.000000 1.452051 2.507478 2.533347 0.000000 9.167431 10.196192 9.359389 9.530067 0.000000 7.829082 8.970997 7.979840 8.150159 1.533897 0.000000 10.421511 11.545985 10.535819 10.712695 1.533960 2.592544 0.000000 6.630966 7.637304 6.895133 7.059714 2.559508 1.531255 3.951440 0.000000 11.720413 12.752824 11.880624 12.044558 2.559464 3.950852 1.530983 5.117981 0.000000 5.270886 6.433676 5.490216 5.661515 3.931565 2.559638 5.151837 1.531867 6.465804 0.000000 12.981208 14.090871 13.082670 13.250494 3.932341 5.152172 2.560291 6.466742 1.532419 7.711102 0.000000 4.134371 5.087635 4.566748 4.681980 5.111833 3.925093 6.473466 2.552702 7.669340 1.531830 9.008759 0.000000 14.307719 15.345779 14.436652 14.612481 5.152947 6.506654 3.952158 7.711855 2.594529 9.044841 1.533310 10.263538 0.000000 2.744497 3.961772 3.153085 3.289175 6.427230 5.088412 7.680744 3.905592 8.977457 2.528991 10.239732 1.531138 11.563693 0.000000 15.543880 16.649883 15.628104 15.798588 6.470395 7.714910 5.122570 9.019064 3.954640 10.274160 2.563397 11.565725 1.531149 12.802900 0.000000 1.764174 2.554442 2.623790 2.621680 7.656537 6.424642 8.998470 5.097375 10.214354 3.897773 11.543387 2.545287 12.808653 1.522585 14.103295 0.000000 16.831298 17.873368 16.948914 17.113299 7.680869 9.018842 6.443571 10.239705 5.121731 11.565077 3.912079 12.790830 2.528931 14.086862 1.530446 15.335813 0.000000 18.041685 19.141614 18.124588 18.280088 8.952734 10.213045 7.621253 11.506850 6.413594 12.772139 5.061460 14.055424 3.859547 15.300510 2.499909 16.595036 1.500410 0.000000 18.954752 20.052401 19.102871 19.125864 9.890620 11.149776 8.577724 12.432383 7.363782 13.698837 6.042687 14.968567 4.851442 16.217933 3.557873 17.501445 2.507932 1.337416 0.000000 9.299153 10.243696 9.653562 9.588801 1.097468 2.151239 2.153418 2.776984 2.757201 4.208897 4.192414 5.208025 5.260624 6.595953 6.635057 7.719825 7.742537 9.058773 9.893908 0.000000 9.291545 10.221256 9.413038 9.810206 1.097426 2.154649 2.152570 2.771097 2.791258 4.199281 4.217541 5.222181 5.265348 6.593610 6.652903 7.734363 7.766745 9.096531 10.106024 1.757838 0.000000 7.889159 9.103973 7.840010 8.286127 2.156438 1.096781 2.819312 2.157188 4.253551 2.782031 5.289252 4.224939 6.692072 5.206504 7.806332 6.611066 9.164542 10.295854 11.307698 3.054915 2.504340 0.000000 7.893198 9.122105 8.124349 8.018602 2.157536 1.096817 2.828130 2.158343 4.235274 2.793384 5.276365 4.200205 6.693247 5.204758 7.798023 6.587132 9.149240 10.269145 11.124748 2.494089 3.058045 1.761321 0.000000 10.471266 11.669046 10.641776 10.615386 2.156716 2.806836 1.096821 4.237208 2.155675 5.270307 2.784834 6.648425 4.245867 7.759158 5.234980 9.120011 6.619036 7.686914 8.539478 2.513362 3.055878 3.116249 2.598312 0.000000 10.497886 11.676694 10.460969 10.852369 2.157063 2.840454 1.096762 4.252919 2.159538 5.294753 2.792103 6.684165 4.211049 7.789567 5.225558 9.159600 6.608740 7.698821 8.752384 3.056531 2.485064 2.625354 3.183023 1.761308 0.000000 6.826221 7.695550 6.991850 7.456557 2.779983 2.158181 4.220660 1.096943 5.225374 2.156204 6.630257 2.798967 7.772416 4.200851 9.135271 5.240273 10.288036 11.602484 12.587727 3.093689 2.539484 2.509522 3.062272 4.749659 4.419017 0.000000 6.819712 7.709180 7.296787 7.145283 2.787320 2.153830 4.229468 1.096961 5.218259 2.157027 6.625229 2.753275 7.781420 4.186636 9.134234 5.201541 10.282529 11.585411 12.430503 2.553826 3.096971 3.058399 2.496089 4.426831 4.771386 1.761074 0.000000 11.799989 12.769057 12.090825 12.064200 2.785658 4.215828 2.160020 5.216798 1.096732 6.618920 2.155420 7.715395 2.855566 9.077114 4.257456 10.240841 5.256091 6.596397 7.401149 2.530944 3.121560 4.760239 4.396462 2.507268 3.064480 5.391817 5.084002 0.000000 11.825628 12.779138 11.933443 12.274647 2.786074 4.237567 2.154381 5.231441 1.096928 6.639366 2.155267 7.748702 2.797400 9.104824 4.238797 10.278839 5.238160 6.604429 7.640390 3.073118 2.568173 4.452310 4.763415 3.057878 2.500578 5.106172 5.389619 1.760760 0.000000 5.341304 6.590019 5.264549 5.851150 4.225987 2.807886 5.292157 2.155686 6.670943 1.096893 7.825461 2.161563 9.196426 2.742033 10.365104 4.171418 11.697448 12.860635 13.851932 4.745585 4.386747 2.582641 3.155102 5.474643 5.205475 2.481484 3.058910 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2.830762 2.181302 4.253396 2.788736 5.301748 4.247536 6.692281 5.245600 7.840869 6.628528 9.211058 10.380269 11.326107 2.516571 3.095343 1.776003 0.000000 10.591929 11.890845 10.928787 10.705688 2.180862 2.795569 1.110354 4.255315 2.179400 5.263914 2.822485 6.686828 4.253872 7.793033 5.290543 9.147864 6.693603 7.813272 8.749303 2.551476 3.095334 3.077014 2.588302 0.000000 10.627652 11.893627 10.758227 10.986957 2.179620 2.828226 1.110213 4.249739 2.180569 5.299757 2.801010 6.683335 4.252540 7.826133 5.273299 9.149807 6.691125 7.787487 8.909777 3.095174 2.519528 2.582769 3.192839 1.775791 0.000000 6.967326 7.876742 7.341445 7.623559 2.828339 2.178660 4.249391 1.110097 5.298475 2.181596 6.688335 2.788730 7.839405 4.243380 9.205466 5.208735 10.399483 11.716673 12.809381 3.195038 2.582031 2.515302 3.094912 4.785606 4.411456 0.000000 6.973476 7.894933 7.669226 7.288754 2.788238 2.180329 4.250150 1.110080 5.258655 2.180414 6.683886 2.820878 7.801673 4.248651 9.195443 5.234988 10.362931 11.709781 12.674300 2.579635 3.066785 3.095079 2.554769 4.475570 4.781320 1.776749 0.000000 12.001913 13.033659 12.496447 12.216655 2.820732 4.247088 2.179239 5.292419 1.110280 6.678803 2.180106 7.828344 2.800945 9.184275 4.248161 10.332946 5.270016 6.656895 7.567760 2.575490 3.176930 4.780618 4.416735 2.524052 3.095317 5.516599 5.155014 0.000000 12.015139 13.012924 12.332663 12.447803 2.798825 4.256078 2.180550 5.266064 1.110444 6.690613 2.179676 7.803335 2.818139 9.194320 4.253970 10.312585 5.287687 6.652268 7.777563 3.087152 2.586843 4.473046 4.789776 3.095525 2.546992 5.168790 5.395711 1.775912 0.000000 5.498166 6.881399 5.606955 6.006760 4.254410 2.794001 5.266416 2.181387 6.691044 1.109437 7.812957 2.180782 9.206992 2.801925 10.376386 4.206736 11.752764 12.919763 13.987916 4.784745 4.477336 2.587710 3.074173 5.398752 5.170465 2.551952 3.096233 7.033211 6.847994 0.000000 5.476201 6.860720 6.009689 5.553440 4.247269 2.826570 5.299791 2.179843 6.684685 1.109364 7.842137 2.181307 9.202399 2.780703 10.400546 4.198141 11.749178 12.946409 13.897892 4.408919 4.781616 3.193122 2.579771 5.168060 5.526631 3.095926 2.519784 6.773638 7.038285 1.776839 0.000000 13.169511 14.443158 13.469169 13.288593 4.255562 5.272556 2.803287 6.693591 2.180485 7.812666 1.110215 9.204990 2.179625 10.360569 2.812449 11.694990 4.255719 5.268401 6.178058 4.463528 4.790334 5.412416 5.174593 2.586531 3.102952 7.042779 6.838911 2.543816 3.095622 7.896230 7.754214 0.000000 13.199490 14.439235 13.337640 13.520217 4.251369 5.297036 2.820713 6.686058 2.179925 7.840122 1.110238 9.198258 2.180396 10.386922 2.805496 11.692176 4.255980 5.245461 6.416603 4.781715 4.427001 5.164745 5.516063 3.167241 2.582178 6.784605 7.031421 3.095475 2.527420 7.752351 8.005283 1.775751 0.000000 4.555770 5.339886 4.999828 5.457423 5.289233 4.243193 6.677886 2.816919 7.831288 2.180570 9.195303 1.109006 10.391821 2.190093 11.740242 2.754642 12.960014 14.265643 15.347029 5.512581 5.154415 4.413542 4.776737 7.030596 6.773863 2.572520 3.174770 7.990939 7.741241 2.523882 3.095400 9.456304 9.259194 0.000000 4.557248 5.331686 5.477705 4.985267 5.262165 4.252118 6.687858 2.795545 7.804302 2.181538 9.202101 1.109111 10.366109 2.189689 11.742708 2.760896 12.935045 14.270253 15.245529 5.163528 5.395370 4.787476 4.468050 6.842901 7.036996 3.087326 2.584018 7.738985 7.885332 3.095834 2.544128 9.323226 9.456607 1.779816 0.000000 14.572686 15.593791 14.870247 14.950658 5.275765 6.695967 4.256774 7.815438 2.806925 9.210139 2.180922 10.371481 1.110556 11.742211 2.180024 12.887838 2.810085 4.206874 5.358409 5.420827 5.173504 6.839298 7.048990 4.791448 4.461687 7.755251 7.893221 3.112928 2.586783 9.329280 9.466154 3.096046 2.540384 10.327762 10.427393 0.000000 14.551147 15.604485 14.992862 14.746577 5.285836 6.681367 4.248683 7.828586 2.813864 9.192100 2.179782 10.384156 1.110182 11.724517 2.180050 12.897100 2.804137 4.226960 5.061924 5.151187 5.495698 7.031183 6.788560 4.430277 4.782957 7.989646 7.730446 2.575858 3.153139 9.453132 9.259295 2.531347 3.095659 10.512135 10.314463 1.776033 0.000000 3.003637 4.512630 3.062696 3.755546 6.681897 5.260066 7.802982 4.246436 9.197722 2.796158 10.367458 2.185698 11.742137 1.106840 12.937887 2.171593 14.300975 15.485024 16.540855 7.033187 6.829274 5.160363 5.400667 7.884995 7.743023 4.453418 4.786079 9.448691 9.316109 2.572997 3.099983 10.425186 10.325078 2.541634 3.101611 11.842187 11.934103 0.000000 3.000243 4.493173 3.792997 3.023656 6.665845 5.274404 7.818705 4.236388 9.180639 2.803694 10.380677 2.185275 11.725554 1.106712 12.947305 2.170673 14.284683 15.496426 16.453708 6.766519 7.017258 5.492797 5.137873 7.726102 7.982810 4.772129 4.417379 9.241141 9.441270 3.146300 2.558492 10.312461 10.510701 3.101476 2.534428 11.934707 11.765506 1.785613 0.000000 15.774830 16.998125 15.919424 16.065517 6.689637 7.838504 5.291174 9.203903 4.253469 10.400914 2.815548 11.744163 2.180949 12.956358 1.109997 14.250650 2.185891 2.770826 4.023795 7.033775 6.803271 7.747811 7.993827 5.490339 5.165572 9.276234 9.453192 4.784594 4.439922 10.335198 10.529704 3.147154 2.583528 11.791468 11.945401 2.532621 3.096248 12.908085 13.056868 0.000000 15.754995 17.008986 16.033315 15.875484 6.699057 7.826125 5.284635 9.216231 4.260183 10.385100 2.814323 11.756344 2.184571 12.940504 1.108485 14.259906 2.181766 2.800449 3.619011 6.830819 7.053724 7.916680 7.764444 5.176774 5.443935 9.474805 9.319843 4.457711 4.795443 10.446383 10.343775 2.590401 3.128356 11.954681 11.848738 3.098382 2.542553 12.991907 12.902190 1.775899 0.000000 2.418940 2.748887 3.764267 3.027199 7.880401 6.750933 9.270643 5.340169 10.441833 4.306610 11.816103 2.871784 13.011382 2.222156 14.371643 1.101359 15.584311 16.907633 17.886050 7.818276 7.972273 7.103526 6.878846 9.376693 9.527860 5.501883 5.239751 10.393649 10.505441 4.835076 4.487016 11.906312 12.017048 3.200409 2.656966 13.063651 12.969449 3.121088 2.547911 14.539701 14.456622 0.000000 2.418598 2.776296 3.007458 3.766874 7.898332 6.743240 9.261095 5.352182 10.461331 4.304740 11.808360 2.875348 13.030862 2.223072 14.367164 1.101382 15.603819 16.901211 17.971905 8.058496 7.808612 6.848499 7.084173 9.514101 9.328013 5.226962 5.563655 10.586194 10.395422 4.479258 4.824660 12.009732 11.856052 2.654596 3.214895 12.982036 13.129658 2.548712 3.120847 14.407887 14.542206 1.818177 0.000000 17.104160 18.140725 17.387530 17.444245 7.789598 9.182491 6.665684 10.348354 5.249238 11.724509 4.230066 12.911823 2.782200 14.269343 2.173957 15.431569 1.111400 2.154810 3.243183 7.879599 7.724239 9.289903 9.445210 7.021184 6.802114 10.305866 10.399651 5.409358 5.137563 11.821583 11.927728 4.768379 4.432473 12.878384 12.952067 2.550786 3.096229 14.355288 14.427229 2.535478 3.088592 15.596041 15.532719 0.000000 17.127931 18.195676 17.531834 17.310125 7.841715 9.212789 6.699757 10.403407 5.298443 11.752166 4.264340 12.967016 2.826985 14.297073 2.189621 15.484246 1.107618 2.158228 2.679784 7.745929 7.991601 9.468812 9.290291 6.814229 7.050540 10.530348 10.324980 5.170699 5.494074 11.958051 11.803918 4.449255 4.798193 13.073086 12.908975 3.158093 2.594848 14.470806 14.328241 3.101722 2.531924 15.564204 15.702262 1.780391 0.000000 18.402648 19.613578 18.551159 18.671773 9.257658 10.451114 7.885400 11.800507 6.741792 13.021042 5.339293 14.353748 4.303791 15.580717 2.867598 16.866938 2.224953 1.102498 2.121754 9.506724 9.339947 10.380861 10.573088 8.025714 7.798770 11.856838 11.993094 7.088186 6.859036 12.968102 13.127729 5.527554 5.216745 14.391579 14.517684 4.486308 4.834730 15.541048 15.665766 2.633225 3.187703 17.130848 17.018945 2.590349 3.121788 0.000000 2.376287 0.999760 3.075580 3.086296 11.351954 10.103296 12.676982 8.771807 13.933256 7.538040 15.253767 6.196077 16.514576 5.002195 17.829961 3.669163 19.095813 20.379526 21.396128 11.411659 11.392002 10.235198 10.213277 12.768995 12.780375 8.830849 8.845478 13.978735 13.966902 7.707658 7.685791 15.333527 15.338361 6.291557 6.285603 16.546648 16.548917 5.248983 5.232989 17.905076 17.907979 3.689089 3.707207 19.092789 19.139718 20.526139 0.000000 20.179006 21.402368 20.433070 20.310693 11.018079 12.222660 9.652035 13.577115 8.472277 14.794576 7.088254 16.138534 5.959015 17.357002 4.545732 18.654691 3.550059 2.146831 1.096034 11.096617 11.227136 12.276248 12.199596 9.612492 9.733989 13.745717 13.644153 8.575195 8.738358 14.836470 14.778332 7.026528 7.210280 16.275593 16.204466 6.326454 6.106799 17.395775 17.336752 4.736718 4.436918 18.835079 18.894553 4.164351 3.772712 2.466444 22.313271 0.000000 19.320595 20.464911 19.707466 19.409105 10.123430 11.405258 8.873559 12.675444 7.591762 13.952056 6.376882 15.231361 5.112876 16.499657 3.985782 17.742124 2.825982 2.145142 1.097491 10.035797 10.364560 11.617031 11.360213 8.818970 9.156465 12.877979 12.607576 7.477702 7.894137 14.123794 13.909079 6.303565 6.773834 15.401640 15.184166 5.538972 4.946111 16.647938 16.453217 4.596010 3.862397 17.826857 18.014216 3.553604 2.493194 3.111128 21.391024 1.867950 0.000000 2.1366682 0.0378681 0.0377361 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= 221 221 223 223 223 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 15931 NPrTT= 77516 LenC2= 10398 LenP2D= 31646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.08D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 220 221 222 222 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1211.07787300257 -1211.21040073927 -0.132527736697 -1211.74224012232 -0.531839383046 -1211.79917061236 -0.056930490047 -1211.89564758346 -0.096476971102 -1211.90013041275 -0.004482829283 -1211.90185718047 -0.001726767724 -1211.90215489975 -0.000297719280 -1211.90216465768 -0.000009757930 -1211.90166131918 0.000503338499 -1211.90166229922 -0.000000980034 -1211.90166206619 0.000000233026 -1211.90166239249 -0.000000326302 -1211.90166241019 -0.000000017698 -1211.90166241109 -0.000000000899 -1211.90166241119 -0.000000000102 -1211.90166241124 -0.000000000043 -1211.90166241 17 1.208800169917e+03 -5.694197635478e+03 1.846570898492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221436 IEndB= 221436 NGot= 402653184 MDV= 402515211 LenX= 402515211 LenY= 402448206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26839110e+00 -1.45178507e+00 -8.43399205e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 8 8 8 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 -0.053956200 -0.070657309 -0.016863850 0.065607105 -0.069090038 -0.000036259 0.012636054 0.047505780 0.158048440 0.023325952 0.117189858 -0.130323169 0.000026387 -0.000986553 -0.000660220 -0.003479292 -0.000819480 0.001100321 0.003414360 -0.000390218 -0.001273195 -0.000204000 0.002362072 -0.000146313 -0.003035358 -0.000507718 0.001459040 -0.001848495 -0.003548203 -0.001197867 -0.000276486 0.002554537 0.001635357 0.002306379 0.003392118 0.001004918 0.006789701 0.001060421 -0.000861345 0.000780035 0.005783293 0.000232321 0.007288983 -0.004396130 -0.000962284 -0.049428238 -0.028726646 -0.004000309 -0.003963994 0.005440637 0.002726556 0.006154484 -0.007674086 0.003263957 -0.011432039 0.004882627 -0.006974010 -0.000402226 -0.004419620 -0.007306165 0.000183360 -0.007039906 0.004793241 0.000572652 0.004670531 0.007249604 0.000312763 0.006922608 -0.004795846 -0.000235507 0.007500471 -0.004569635 -0.000597858 0.004155213 0.007314762 -0.000375650 -0.006834701 0.004755862 -0.000289487 -0.004318149 -0.007322716 0.000619082 -0.004249923 -0.007406537 0.000263255 -0.007500020 0.004665143 0.000900943 0.003642329 0.006934668 0.000039900 0.006780185 -0.004298526 -0.000538332 0.006863634 -0.004941182 0.000758017 0.004786344 0.007177886 -0.000381463 -0.007039104 0.004371019 -0.001066207 -0.003662166 -0.007410043 -0.000308851 -0.006807768 0.005150623 -0.001299379 -0.004795443 -0.006973967 0.000566654 0.001640936 0.006525987 -0.000997566 0.005854569 -0.004490740 -0.000629368 0.004031995 0.006573688 -0.001091410 0.005273704 -0.004139014 0.001735698 -0.001362821 -0.006145216 0.003067353 -0.003964801 0.003197760 0.002222061 -0.006894409 0.006077043 -0.000989105 -0.002208999 -0.005881326 0.000894785 0.004048348 0.009084197 0.003972975 0.000420226 -0.004620759 -0.007225451 0.004396583 -0.001894833 -0.000386975 -0.003264805 -0.007847064 0.158048440 0.023590527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1211.98608507387 -1211.98629729585 -0.000212221974 -1211.98629685989 0.000000435960 -1211.98629556776 0.000001292131 -1211.98629966252 -0.000004094764 -1211.98609052431 0.000209138204 -1211.98609089391 -0.000000369591 -1211.98608993482 0.000000959085 -1211.98609129828 -0.000001363455 -1211.98609132365 -0.000000025377 -1211.98609132924 -0.000000005592 -1211.98609132954 -0.000000000297 -1211.98609132958 -0.000000000034 -1211.98609132959 -0.000000000018 -1211.98609133 14 1.206619662382e+03 -5.608018862610e+03 1.805400154661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221436 IEndB= 221436 NGot= 402653184 MDV= 402515211 LenX= 402515211 LenY= 402448206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.314479 -18.804850 -18.784832 -18.784796 -9.970951 -9.929175 -9.916546 -9.903644 -9.901839 -9.897404 -9.894249 -9.892983 -9.890505 -9.890323 -9.888718 -9.888525 -9.888009 -9.887715 -9.887332 -7.905375 -5.925020 -5.924400 -5.922032 -1.001156 -0.920474 -0.898508 -0.767697 -0.737440 -0.730511 -0.716573 -0.698317 -0.676834 -0.652984 -0.627201 -0.599663 -0.572870 -0.553514 -0.535954 -0.521661 -0.513501 -0.511895 -0.490900 -0.481217 -0.465407 -0.452548 -0.435727 -0.427871 -0.417762 -0.408562 -0.400952 -0.398070 -0.387335 -0.381711 -0.376497 -0.371468 -0.369599 -0.359850 -0.355677 -0.344533 -0.336441 -0.333054 -0.320893 -0.317234 -0.308818 -0.303401 -0.298354 -0.291755 -0.290277 -0.287044 -0.285965 -0.282660 -0.279702 -0.276942 -0.276510 -0.274031 -0.262070 -0.258171 -0.254857 -0.246705 -0.218871 -0.123537 -0.065548 -0.018940 -0.013537 0.015598 0.043407 0.067368 0.075314 0.078843 0.082782 0.085730 0.095148 0.101422 0.110150 0.113520 0.119370 0.123880 0.124776 0.135744 0.140654 0.142324 0.144789 0.146623 0.150197 0.151897 0.161014 0.165601 0.169181 0.169821 0.176134 0.181013 0.183091 0.186189 0.190055 0.193477 0.194397 0.196144 0.199225 0.205740 0.209198 0.216550 0.217932 0.231257 0.232991 0.236531 0.243555 0.245735 0.262611 0.264827 0.268634 0.276730 0.287604 0.290166 0.297934 0.300904 0.301867 0.305569 0.306620 0.312365 0.316321 0.328488 0.331409 0.340054 0.346748 0.358597 0.368720 0.370263 0.378892 0.382779 0.387395 0.406303 0.409857 0.411597 0.415924 0.432651 0.437914 0.450434 0.458496 0.460877 0.473268 0.478529 0.488796 0.499102 0.506187 0.506896 0.515330 0.518140 0.531084 0.543166 0.544834 0.552076 0.561367 0.572517 0.591632 0.596651 0.603785 0.617277 0.623749 0.665999 0.698314 0.719310 0.740379 0.751363 0.777045 0.794402 0.814006 0.829838 0.837365 0.839965 0.863659 0.869065 0.885648 0.918701 0.924403 0.942257 0.950616 0.958929 0.964821 0.971328 0.981158 0.992121 0.995217 0.997037 1.015960 1.021818 1.023362 1.040862 1.054186 1.079839 1.091937 1.104977 1.109842 1.124268 1.135947 1.143543 1.150759 1.160465 1.168487 1.172040 1.173752 1.176765 1.188893 1.199300 1.228271 1.248751 1.280559 1.322335 1.338187 1.359914 1.377965 1.386625 1.435676 1.498350 1.563275 1.585599 5.047951 5.051313 5.060363 7.237213 22.419557 22.471140 22.514327 22.543078 22.566433 22.588410 22.610167 22.630087 22.646333 22.661211 22.673772 22.682840 22.687487 22.691128 22.695555 41.357952 41.397051 41.436820 191.455139 121.098319 29.119425 29.118742 29.118747 15.954673 15.957425 15.958168 15.958036 15.957199 15.958067 15.957578 15.958084 15.958094 15.958313 15.958133 15.958146 15.958209 15.957845 15.957040 18.407195 17.470194 17.475040 17.477147 2.586756 2.772507 2.877586 1.469706 1.348650 1.384285 1.436476 1.500728 1.577438 1.661202 1.735514 1.784736 1.773710 1.457147 1.355560 1.250882 1.211216 1.241018 1.240101 2.093743 1.005931 1.973175 0.934743 0.981788 1.283515 1.473819 1.253561 1.211334 1.135681 1.197427 1.277516 1.824399 1.374941 1.151798 1.181426 1.184659 1.175025 1.244862 1.149010 1.189979 1.204415 1.138543 1.244990 1.089245 1.337766 2.201297 1.214666 1.066300 1.169585 2.288573 1.067283 1.004692 1.829928 2.336772 1.900390 2.462688 1.139325 3.394258 2.928796 1.312361 2.805457 2.982508 1.430685 0.930996 1.183233 1.013942 0.909373 1.045760 1.066404 1.063280 1.039777 1.074822 1.233062 1.071359 1.095403 1.219403 1.253270 1.043933 1.111193 1.029736 1.264772 1.324013 1.371396 1.093739 1.244196 1.122507 1.199916 1.159225 1.175924 1.241219 1.186900 1.142533 1.269620 1.274615 1.118704 1.312331 1.374609 1.502493 1.410676 1.317629 1.624600 1.438629 1.313347 1.300068 1.403718 1.409721 1.217827 2.033488 1.239014 1.132969 1.357735 1.085768 1.329475 1.025035 1.404885 1.369256 1.656167 1.547506 1.435982 1.722379 1.640361 1.533553 1.796556 1.720208 1.601645 1.586677 1.797047 2.382491 2.325719 1.744236 2.142637 2.055122 1.979141 2.042574 2.160313 2.171915 2.004575 2.570856 2.288716 2.352422 2.865552 1.999081 2.477964 1.666130 2.418636 1.781958 1.738647 1.205948 2.183234 1.763027 2.484002 2.763140 2.538214 2.186378 2.318096 1.797290 2.742795 2.319599 2.710025 2.643256 2.423681 2.464477 2.603854 3.090543 3.098151 2.981225 2.873342 2.606914 3.014007 3.104382 3.079266 3.171314 3.111796 2.392653 3.081498 3.123977 2.978483 2.534833 2.984559 3.108928 2.910822 3.064016 2.872984 2.473904 2.634995 2.606011 2.671972 2.630449 2.626095 2.643077 2.576844 2.566117 2.682425 2.583803 2.584140 2.578288 2.567884 2.576891 2.668530 2.697896 2.836190 2.946709 3.103719 3.388649 3.662008 3.307943 3.754307 3.064839 2.926817 2.904910 3.140261 4.223075 13.878096 13.867142 13.811274 29.663160 57.399767 57.413629 57.414418 57.414893 57.414374 57.411895 57.407156 57.399474 57.391695 57.387744 57.379854 57.373872 57.376978 57.371856 57.390253 105.860458 105.856818 105.854709 495.222950 1.206619662382D+03 PT12881.600S Thu Aug 3 02:12:55 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S O O O 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 1.239756 -0.594341 -0.538157 -0.555037 -0.390735 -0.401391 -0.396901 -0.395186 -0.394417 -0.394426 -0.390983 -0.376175 -0.388263 -0.346564 -0.389276 -0.699710 -0.466239 -0.051112 -0.610279 0.196113 0.198056 0.201041 0.201561 0.198375 0.200873 0.202588 0.198707 0.199556 0.196866 0.207608 0.205562 0.198490 0.195853 0.204917 0.203144 0.198762 0.197716 0.245277 0.237558 0.204312 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166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74111 1.22728 0.97848 1.00497 1.17154 0.53648 1.79765 1.79545 1.79616 0.21022 0.20956 0.20791 0.69318 0.67428 0.70224 0.55113 0.42005 0.24944 1.13263 0.85924 0.96189 0.95940 0.99461 1.02008 1.32889 0.29338 0.44305 0.58204 1.13289 0.85887 0.98320 1.01668 1.19820 1.17202 0.88316 0.50070 0.45725 0.31491 1.13289 0.85887 0.98322 1.01684 1.20149 1.09190 0.95988 0.50248 0.41553 0.35500 1.17431 0.81421 0.72341 0.61986 0.85880 0.87969 0.91283 0.04978 0.14654 0.20652 1.17431 0.81421 0.72338 0.62088 0.85777 0.87936 0.91472 0.04962 0.14376 0.20919 1.17431 0.81421 0.72338 0.61983 0.85876 0.88031 0.91239 0.04965 0.14682 0.20691 1.17431 0.81421 0.72344 0.62136 0.85729 0.87930 0.91552 0.04948 0.14383 0.20669 1.17431 0.81421 0.72349 0.61911 0.85905 0.88052 0.91155 0.04935 0.14813 0.20477 1.17431 0.81421 0.72373 0.62410 0.85291 0.87941 0.92032 0.04717 0.13711 0.21069 1.17431 0.81421 0.72345 0.61982 0.85842 0.88137 0.91169 0.04859 0.14987 0.20371 1.17431 0.81422 0.72430 0.62836 0.84352 0.88183 0.92380 0.04347 0.13605 0.20585 1.17431 0.81422 0.72377 0.61858 0.85887 0.88111 0.91168 0.04664 0.14463 0.19937 1.17426 0.81424 0.72219 0.63126 0.83226 0.89053 0.94825 0.01942 0.11959 0.17618 1.17432 0.81423 0.72523 0.61650 0.84946 0.88398 0.91414 0.03901 0.15283 0.21177 1.17443 0.81398 0.73378 0.77821 0.77007 0.86329 0.98048 0.06665 0.13287 0.29368 1.17429 0.81421 0.72623 0.64916 0.86223 0.88598 0.91986 0.07679 0.14868 0.19929 1.17452 0.81412 0.76241 0.44655 0.87058 0.77731 0.91154 0.03473 0.16457 0.07842 1.17446 0.81429 0.75422 0.58507 0.89208 0.80548 0.91077 0.18944 0.28207 0.19033 0.51387 0.29132 0.51383 0.29197 0.51377 0.28957 0.51373 0.28976 0.51377 0.29142 0.51386 0.29120 0.51374 0.29005 0.51373 0.28963 0.51386 0.29204 0.51382 0.29271 0.51336 0.28396 0.51339 0.28380 0.51369 0.29078 0.51379 0.29248 0.51315 0.28129 0.51308 0.28156 0.51354 0.29609 0.51390 0.29048 0.50940 0.25431 0.50928 0.25339 0.51387 0.29133 0.51346 0.27449 0.50402 0.20443 0.50409 0.20464 0.50996 0.29174 0.51301 0.28218 0.51561 0.27253 0.47424 0.14602 0.51325 0.27287 0.51304 0.26982 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S O O O 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 1.032878 -0.575206 -0.517884 -0.518087 -0.385945 -0.387202 -0.386567 -0.385427 -0.384492 -0.383975 -0.385441 -0.375727 -0.373173 -0.328181 -0.381468 -0.607450 -0.456710 -0.034756 -0.598213 0.194806 0.194198 0.196660 0.196515 0.194812 0.194943 0.196207 0.196640 0.194101 0.193465 0.202679 0.202808 0.195529 0.193732 0.205560 0.205365 0.190370 0.195628 0.236287 0.237324 0.194802 0.212047 0.291543 0.291269 0.198303 0.204807 0.211868 0.379740 0.213874 0.217142 0.00000 -1.06817081e+00 -1.08540872e+00 -1.78234115e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7150 -2.7588 -0.0453 3.8710 -170.5687 -134.7904 -131.1850 -21.3073 -2.9359 0.7226 -25.0540 10.7243 14.3297 -21.3073 -2.9359 0.7226 -202.8060 -4.4989 14.3538 -78.9282 -163.0960 -6.7863 -111.0671 -9.6782 9.2442 -3.4848 -36464.3355 -552.8393 -395.5863 -1795.4515 -113.1033 8.3831 -12.1819 126.9827 1.4111 -6407.4817 -6149.3313 -156.2510 96.1297 49.1984 -72.6312 0 -1211.9860913 2.62E-9 9.168E-6 -18.6270454,7.97324,10.6538054,-15.8414304,-2.1827575,0.5372468 C01 [X(C15H30O3S1)] -1.0681708 -1.0854087 -0.0178234 @ -0.000033484 0.000050901 -0.000033691 0.000028673 -0.000041535 0.000003194 0.000009248 -0.000008280 0.000016344 -0.000007499 -0.000008285 0.000034735 0.000003083 0.000003729 -0.000002282 -0.000001879 -0.000005712 0.000000574 -0.000000859 -0.000002237 0.000001659 0.000003842 0.000004478 -0.000003615 -0.000000785 0.000001545 -0.000003766 -0.000002812 -0.000002272 0.000002785 0.000004070 0.000000451 -0.000002775 -0.000002260 -0.000002905 -0.000005662 -0.000007133 -0.000003354 -0.000000402 -0.000002979 -0.000005828 -0.000001525 0.000002848 0.000005560 0.000000543 -0.000000063 0.000009484 -0.000000103 -0.000001346 -0.000000230 -0.000007296 -0.000005699 -0.000010100 0.000004294 -0.000005393 -0.000013135 0.000011561 -0.000000211 0.000006513 -0.000001648 -0.000000480 -0.000000683 -0.000007648 0.000001052 -0.000007810 0.000003274 -0.000001316 0.000004057 0.000007093 -0.000000359 -0.000000621 0.000007153 0.000000738 -0.000006189 0.000003698 0.000001050 -0.000004622 -0.000008841 -0.000000072 0.000007855 -0.000002769 -0.000001142 0.000004447 -0.000002410 0.000001245 0.000001067 -0.000007751 -0.000002448 -0.000008263 0.000004522 0.000000283 0.000004174 0.000008485 0.000000404 -0.000001897 0.000007143 -0.000003402 -0.000006600 0.000002465 0.000003361 -0.000001645 -0.000008236 0.000002962 0.000007969 -0.000002829 0.000002885 0.000001034 -0.000006261 -0.000000064 0.000006832 -0.000001127 -0.000002234 -0.000005682 0.000001656 -0.000000492 0.000002701 0.000005848 -0.000002585 -0.000007255 0.000003759 0.000003526 -0.000002149 0.000008548 -0.000005881 -0.000002643 -0.000002686 0.000007220 0.000003433 -0.000012085 -0.000000897 0.000000608 -0.000007627 0.000001624 0.000008323 -0.000003089 0.000004976 0.000000052 -0.000001719 0.000002106 0.000004562 -0.000004094 0.000005675 0.000005034 0.000003404 0.000002904 0.000015124 -0.000000800 260.22369999999984 AuxInfo=1/0/N:19,18,17,15,13,11,9,7,5,6,8,10,12,14,16,2,3,4,1/E:(17,18)/CRV:1.3,2.3,17.1,18.1/rA:49SOO1O1CCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s2;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000108619 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C15H30O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.22369999999984 0 1 AuxInfo=1/0/N:19,18,17,15,13,11,9,7,5,6,8,10,12,14,16,2,3,4,1/E:(17,18)/CRV:1.3,2.3,17.1,18.1/rA:49SOO1O1CCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s2;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5189.inp" -scrdir="/scratch/" chk=000108619-Freq.chk nprocshared=4 mem=3GB #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 000108619 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 32 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000259 0.000046 0.090347 0.024647 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.249414e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1384.0129747576 258 588 258 80 80 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 49 49 49 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 0 0 260.22369999999984 AuxInfo=1/0/N:19,18,17,15,13,11,9,7,5,6,8,10,12,14,16,2,3,4,1/E:(17,18)/CRV:1.3,2.3,17.1,18.1/rA:49SOO1O1CCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s2;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.868340 0.000000 1.618352 2.855221 0.000000 1.618383 2.856117 2.792084 0.000000 9.331025 10.417870 9.729327 9.677393 0.000000 7.982107 9.205374 8.322430 8.297891 1.545232 0.000000 10.564038 11.768590 10.860931 10.838558 1.545203 2.582614 0.000000 6.775048 7.840071 7.247273 7.207162 2.580455 1.545487 3.963967 0.000000 11.899012 12.997644 12.252865 12.196021 2.581440 3.964639 1.545169 5.161886 0.000000 5.403972 6.659135 5.827466 5.797161 3.961814 2.579692 5.162302 1.545212 6.507059 0.000000 13.146495 14.338783 13.418585 13.393744 3.965043 5.165430 2.582849 6.509583 1.545279 7.745094 0.000000 4.253676 5.268797 4.877255 4.854332 5.156454 3.959768 6.504406 2.576016 7.737889 1.546367 9.070535 0.000000 14.472125 15.577838 14.796331 14.737657 5.162836 6.510234 3.964979 7.743267 2.581403 9.073168 1.545158 10.319271 0.000000 2.839307 4.170300 3.457509 3.429122 6.495274 5.147404 7.730014 3.953611 9.060334 2.567767 10.312830 1.551522 11.632965 0.000000 15.726649 16.910521 15.983300 15.953899 6.508921 7.745871 5.163349 9.073926 3.963564 10.325489 2.580527 11.641761 1.544949 12.893237 0.000000 1.926687 2.754183 2.926421 2.925693 7.683434 6.451332 9.016616 5.103059 10.264858 3.910739 11.589674 2.527099 12.846244 1.527293 14.163993 0.000000 17.048390 18.158059 17.352177 17.292226 7.744187 9.077077 6.511546 10.324599 5.162767 11.646801 3.966485 12.900592 2.581376 14.209402 1.552414 15.427560 0.000000 18.281264 19.456181 18.525457 18.498795 9.044534 10.300272 7.717723 11.616852 6.477910 12.879889 5.134913 14.188088 3.931325 15.447650 2.554676 16.712213 1.514202 0.000000 19.292350 20.475560 19.590618 19.433308 10.079343 11.328999 8.758739 12.647204 7.520385 13.900685 6.195792 15.214557 4.986539 16.463874 3.659123 17.734687 2.554188 1.357127 0.000000 9.471424 10.464724 10.043701 9.721289 1.110248 2.179315 2.180218 2.827850 2.793233 4.247427 4.248930 5.291895 5.263731 6.675932 6.680852 7.776821 7.805461 9.167511 10.111968 0.000000 9.472901 10.437324 9.814442 9.989884 1.110415 2.181000 2.179033 2.789972 2.825707 4.251154 4.254387 5.255644 5.295746 6.675795 6.692590 7.746763 7.836755 9.173541 10.279150 1.775961 0.000000 8.059517 9.369639 8.181576 8.471841 2.180764 1.110065 2.792958 2.179918 4.252112 2.828714 5.267644 4.250472 6.688198 5.282480 7.812179 6.638927 9.205573 10.347066 11.436974 3.095190 2.554606 0.000000 8.021594 9.353859 8.427453 8.122500 2.179191 1.110136 2.830762 2.181302 4.253395 2.788737 5.301747 4.247537 6.692282 5.245600 7.840869 6.628528 9.211058 10.380269 11.326107 2.516571 3.095343 1.776003 0.000000 10.591928 11.890845 10.928786 10.705688 2.180861 2.795568 1.110354 4.255315 2.179400 5.263914 2.822485 6.686828 4.253872 7.793033 5.290543 9.147863 6.693603 7.813273 8.749303 2.551475 3.095333 3.077014 2.588301 0.000000 10.627652 11.893628 10.758228 10.986958 2.179621 2.828226 1.110213 4.249740 2.180569 5.299758 2.801009 6.683336 4.252540 7.826133 5.273299 9.149807 6.691124 7.787487 8.909777 3.095174 2.519528 2.582770 3.192839 1.775791 0.000000 6.967325 7.876742 7.341444 7.623559 2.828339 2.178660 4.249391 1.110097 5.298475 2.181595 6.688335 2.788730 7.839406 4.243380 9.205466 5.208735 10.399483 11.716673 12.809381 3.195038 2.582031 2.515303 3.094913 4.785606 4.411457 0.000000 6.973476 7.894933 7.669226 7.288755 2.788237 2.180329 4.250150 1.110080 5.258655 2.180414 6.683886 2.820879 7.801673 4.248651 9.195443 5.234988 10.362931 11.709782 12.674300 2.579635 3.066784 3.095079 2.554770 4.475569 4.781320 1.776750 0.000000 12.001912 13.033659 12.496447 12.216655 2.820732 4.247087 2.179239 5.292419 1.110280 6.678803 2.180107 7.828345 2.800946 9.184275 4.248161 10.332945 5.270016 6.656896 7.567761 2.575489 3.176930 4.780618 4.416734 2.524052 3.095317 5.516599 5.155013 0.000000 12.015139 13.012925 12.332663 12.447804 2.798825 4.256078 2.180551 5.266064 1.110444 6.690613 2.179676 7.803336 2.818139 9.194320 4.253970 10.312586 5.287686 6.652268 7.777563 3.087153 2.586843 4.473047 4.789776 3.095525 2.546992 5.168791 5.395711 1.775913 0.000000 5.498165 6.881399 5.606954 6.006761 4.254411 2.794002 5.266416 2.181387 6.691044 1.109437 7.812956 2.180782 9.206992 2.801924 10.376386 4.206736 11.752764 12.919763 13.987916 4.784746 4.477336 2.587709 3.074174 5.398752 5.170466 2.551951 3.096233 7.033211 6.847994 0.000000 5.476201 6.860720 6.009689 5.553441 4.247269 2.826570 5.299791 2.179842 6.684685 1.109364 7.842137 2.181307 9.202399 2.780703 10.400546 4.198140 11.749177 12.946409 13.897892 4.408919 4.781615 3.193121 2.579771 5.168059 5.526631 3.095926 2.519784 6.773638 7.038286 1.776840 0.000000 13.169510 14.443157 13.469169 13.288592 4.255562 5.272555 2.803287 6.693591 2.180484 7.812666 1.110215 9.204990 2.179626 10.360569 2.812450 11.694989 4.255720 5.268401 6.178059 4.463527 4.790334 5.412415 5.174592 2.586531 3.102952 7.042779 6.838910 2.543817 3.095622 7.896229 7.754213 0.000000 13.199489 14.439235 13.337639 13.520217 4.251369 5.297036 2.820713 6.686057 2.179924 7.840122 1.110238 9.198258 2.180396 10.386921 2.805496 11.692176 4.255980 5.245461 6.416604 4.781715 4.427001 5.164745 5.516062 3.167241 2.582177 6.784605 7.031421 3.095475 2.527420 7.752351 8.005283 1.775751 0.000000 4.555769 5.339886 4.999827 5.457423 5.289233 4.243193 6.677886 2.816919 7.831288 2.180569 9.195304 1.109007 10.391822 2.190093 11.740243 2.754641 12.960014 14.265643 15.347029 5.512582 5.154415 4.413542 4.776738 7.030596 6.773863 2.572520 3.174771 7.990939 7.741242 2.523882 3.095400 9.456304 9.259194 0.000000 4.557248 5.331687 5.477705 4.985268 5.262164 4.252118 6.687858 2.795544 7.804302 2.181538 9.202101 1.109111 10.366109 2.189689 11.742708 2.760896 12.935045 14.270253 15.245529 5.163528 5.395369 4.787476 4.468050 6.842900 7.036996 3.087325 2.584018 7.738984 7.885332 3.095833 2.544128 9.323225 9.456606 1.779817 0.000000 14.572685 15.593791 14.870246 14.950658 5.275765 6.695966 4.256773 7.815438 2.806924 9.210139 2.180921 10.371481 1.110555 11.742211 2.180025 12.887837 2.810086 4.206874 5.358409 5.420827 5.173504 6.839298 7.048989 4.791448 4.461686 7.755250 7.893220 3.112928 2.586782 9.329279 9.466153 3.096045 2.540384 10.327762 10.427392 0.000000 14.551147 15.604486 14.992862 14.746578 5.285836 6.681367 4.248683 7.828586 2.813864 9.192100 2.179782 10.384157 1.110183 11.724516 2.180050 12.897100 2.804137 4.226960 5.061924 5.151187 5.495698 7.031183 6.788560 4.430277 4.782956 7.989647 7.730446 2.575859 3.153139 9.453132 9.259295 2.531347 3.095659 10.512135 10.314463 1.776032 0.000000 3.003636 4.512630 3.062696 3.755546 6.681897 5.260067 7.802982 4.246436 9.197722 2.796158 10.367458 2.185698 11.742137 1.106839 12.937888 2.171593 14.300975 15.485024 16.540855 7.033187 6.829274 5.160363 5.400667 7.884995 7.743023 4.453418 4.786079 9.448691 9.316110 2.572997 3.099983 10.425185 10.325078 2.541635 3.101611 11.842186 11.934104 0.000000 3.000243 4.493173 3.792997 3.023656 6.665845 5.274404 7.818705 4.236387 9.180639 2.803694 10.380677 2.185274 11.725554 1.106712 12.947305 2.170673 14.284683 15.496426 16.453708 6.766520 7.017257 5.492797 5.137873 7.726101 7.982810 4.772129 4.417379 9.241141 9.441270 3.146300 2.558492 10.312460 10.510700 3.101476 2.534427 11.934707 11.765506 1.785612 0.000000 15.774829 16.998126 15.919424 16.065517 6.689637 7.838504 5.291174 9.203903 4.253469 10.400914 2.815548 11.744163 2.180948 12.956358 1.109997 14.250650 2.185891 2.770826 4.023795 7.033775 6.803271 7.747811 7.993827 5.490340 5.165572 9.276234 9.453192 4.784595 4.439922 10.335198 10.529704 3.147155 2.583528 11.791469 11.945401 2.532622 3.096248 12.908086 13.056868 0.000000 15.754994 17.008985 16.033314 15.875484 6.699056 7.826124 5.284634 9.216231 4.260183 10.385099 2.814323 11.756344 2.184571 12.940503 1.108485 14.259905 2.181766 2.800450 3.619011 6.830819 7.053723 7.916679 7.764443 5.176773 5.443934 9.474805 9.319842 4.457711 4.795442 10.446383 10.343774 2.590401 3.128355 11.954681 11.848737 3.098381 2.542553 12.991906 12.902190 1.775898 0.000000 2.418941 2.748888 3.764267 3.027199 7.880401 6.750933 9.270643 5.340169 10.441833 4.306610 11.816102 2.871783 13.011382 2.222157 14.371642 1.101359 15.584311 16.907633 17.886049 7.818276 7.972273 7.103526 6.878846 9.376692 9.527860 5.501882 5.239751 10.393648 10.505441 4.835076 4.487016 11.906311 12.017048 3.200408 2.656966 13.063650 12.969448 3.121088 2.547911 14.539701 14.456622 0.000000 2.418598 2.776296 3.007458 3.766875 7.898332 6.743241 9.261095 5.352182 10.461332 4.304739 11.808360 2.875348 13.030862 2.223072 14.367164 1.101383 15.603820 16.901211 17.971905 8.058497 7.808612 6.848499 7.084174 9.514100 9.328013 5.226962 5.563656 10.586194 10.395423 4.479258 4.824661 12.009731 11.856052 2.654595 3.214896 12.982036 13.129658 2.548713 3.120847 14.407887 14.542206 1.818177 0.000000 17.104159 18.140725 17.387529 17.444245 7.789598 9.182491 6.665684 10.348354 5.249238 11.724509 4.230066 12.911823 2.782200 14.269342 2.173958 15.431569 1.111400 2.154811 3.243184 7.879598 7.724239 9.289903 9.445209 7.021184 6.802113 10.305865 10.399650 5.409358 5.137562 11.821583 11.927727 4.768379 4.432473 12.878384 12.952066 2.550786 3.096228 14.355288 14.427228 2.535479 3.088592 15.596040 15.532718 0.000000 17.127930 18.195676 17.531833 17.310126 7.841714 9.212789 6.699757 10.403407 5.298443 11.752166 4.264340 12.967016 2.826985 14.297073 2.189621 15.484246 1.107618 2.158229 2.679784 7.745928 7.991601 9.468812 9.290291 6.814229 7.050539 10.530348 10.324979 5.170699 5.494074 11.958051 11.803917 4.449255 4.798193 13.073086 12.908974 3.158093 2.594848 14.470806 14.328241 3.101722 2.531924 15.564204 15.702262 1.780391 0.000000 18.402647 19.613579 18.551159 18.671774 9.257658 10.451114 7.885399 11.800507 6.741792 13.021043 5.339293 14.353749 4.303790 15.580716 2.867598 16.866938 2.224953 1.102497 2.121753 9.506724 9.339947 10.380861 10.573088 8.025714 7.798769 11.856838 11.993094 7.088186 6.859036 12.968102 13.127729 5.527555 5.216745 14.391580 14.517683 4.486308 4.834730 15.541048 15.665766 2.633225 3.187703 17.130848 17.018945 2.590349 3.121787 0.000000 2.376287 0.999759 3.075579 3.086295 11.351953 10.103295 12.676982 8.771806 13.933255 7.538040 15.253766 6.196076 16.514576 5.002195 17.829960 3.669163 19.095813 20.379526 21.396128 11.411659 11.392001 10.235197 10.213277 12.768994 12.780375 8.830848 8.845478 13.978734 13.966902 7.707658 7.685791 15.333526 15.338360 6.291556 6.285603 16.546647 16.548917 5.248983 5.232988 17.905076 17.907978 3.689089 3.707206 19.092789 19.139717 20.526138 0.000000 20.179005 21.402367 20.433069 20.310694 11.018079 12.222659 9.652035 13.577114 8.472276 14.794575 7.088254 16.138534 5.959015 17.357001 4.545732 18.654691 3.550059 2.146831 1.096034 11.096617 11.227136 12.276248 12.199595 9.612491 9.733988 13.745717 13.644152 8.575195 8.738357 14.836470 14.778331 7.026528 7.210279 16.275592 16.204465 6.326454 6.106798 17.395775 17.336751 4.736717 4.436918 18.835078 18.894553 4.164351 3.772712 2.466444 22.313270 0.000000 19.320594 20.464912 19.707466 19.409106 10.123430 11.405258 8.873559 12.675444 7.591762 13.952056 6.376882 15.231361 5.112876 16.499656 3.985782 17.742123 2.825982 2.145143 1.097491 10.035797 10.364560 11.617031 11.360213 8.818970 9.156465 12.877980 12.607576 7.477702 7.894137 14.123794 13.909079 6.303566 6.773834 15.401641 15.184166 5.538973 4.946111 16.647939 16.453217 4.596010 3.862397 17.826857 18.014216 3.553605 2.493194 3.111128 21.391024 1.867951 0.000000 C15H30O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.22369999999984 AuxInfo=1/0/N:19,18,17,15,13,11,9,7,5,6,8,10,12,14,16,2,3,4,1/E:(17,18)/CRV:1.3,2.3,17.1,18.1/rA:49SOO1O1CCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s15;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s2;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1366686 0.0378681 0.0377361 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= 15931 NPrTT= 77516 LenC2= 10398 LenP2D= 31646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.08D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 219 219 219 221 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1211.13621290067 -1210.89263376278 0.243579137891 -1211.48534448327 -0.592710720490 -1209.67895914301 1.806385340262 -1211.81662814852 -2.137669005517 -1211.93556799526 -0.118939846731 -1211.96137340968 -0.025805414423 -1211.97726009338 -0.015886683697 -1211.98543844919 -0.008178355818 -1211.98623683416 -0.000798384969 -1211.98624020162 -0.000003367461 -1211.98604541922 0.000194782405 -1211.98604520091 0.000000218311 -1211.98604584806 -0.000000647155 -1211.98604603150 -0.000000183440 -1211.98604638318 -0.000000351676 -1211.98604638851 -0.000000005331 -1211.98604639078 -0.000000002270 -1211.98604639083 -0.000000000049 -1211.98604639082 0.000000000011 -1211.98604639 20 1.206619986559e+03 -5.608019561278e+03 1.805400553570e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221872 IEndB= 221872 NGot= 402653184 MDV= 402514775 LenX= 402514775 LenY= 402447770 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652432 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 540000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 2.78D+02 8.33D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 2.97D+02 4.95D+00. 147 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 9.01D-01 2.09D-01. 146 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 4.82D-04 4.33D-03. 63 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 3.88D-08 2.09D-05. 6 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 5.39D-12 3.11D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 9.97D-16 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 658 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.402 6.526 165.519 -9.004 1.196 165.323 348.754 18.057 329.862 -23.339 0.159 369.148 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3393.300S Thu Aug 3 02:27:29 2017 -88.31447 -18.80485 -18.78482 -18.78479 -9.97095 -9.92918 -9.91655 -9.90365 -9.90183 -9.89741 -9.89425 -9.89298 -9.89050 -9.89032 -9.88871 -9.88852 -9.88800 -9.88771 -9.88733 -7.90537 -5.92501 -5.92439 -5.92202 -1.00115 -0.92047 -0.89851 -0.76770 -0.73744 -0.73051 -0.71657 -0.69832 -0.67683 -0.65298 -0.62720 -0.59966 -0.57287 -0.55351 -0.53595 -0.52166 -0.51350 -0.51189 -0.49090 -0.48122 -0.46541 -0.45255 -0.43573 -0.42786 -0.41776 -0.40856 -0.40095 -0.39807 -0.38733 -0.38171 -0.37650 -0.37146 -0.36960 -0.35985 -0.35568 -0.34453 -0.33644 -0.33305 -0.32089 -0.31723 -0.30882 -0.30340 -0.29835 -0.29175 -0.29028 -0.28704 -0.28596 -0.28266 -0.27970 -0.27694 -0.27651 -0.27403 -0.26207 -0.25817 -0.25485 -0.24670 -0.21886 -0.12353 -0.06555 -0.01894 -0.01353 0.01561 0.04341 0.06737 0.07532 0.07884 0.08278 0.08573 0.09514 0.10142 0.11015 0.11352 0.11937 0.12388 0.12478 0.13575 0.14065 0.14232 0.14479 0.14662 0.15019 0.15190 0.16101 0.16560 0.16918 0.16982 0.17613 0.18101 0.18309 0.18619 0.19006 0.19348 0.19441 0.19615 0.19923 0.20574 0.20920 0.21655 0.21793 0.23126 0.23299 0.23653 0.24355 0.24573 0.26262 0.26483 0.26864 0.27673 0.28761 0.29016 0.29794 0.30091 0.30187 0.30558 0.30662 0.31237 0.31632 0.32850 0.33142 0.34006 0.34675 0.35860 0.36872 0.37027 0.37889 0.38279 0.38740 0.40631 0.40986 0.41160 0.41593 0.43265 0.43792 0.45044 0.45850 0.46087 0.47327 0.47854 0.48881 0.49910 0.50619 0.50690 0.51534 0.51814 0.53108 0.54318 0.54485 0.55208 0.56137 0.57251 0.59164 0.59666 0.60379 0.61727 0.62375 0.66600 0.69831 0.71932 0.74039 0.75137 0.77704 0.79441 0.81402 0.82984 0.83737 0.83996 0.86366 0.86909 0.88565 0.91871 0.92441 0.94225 0.95062 0.95893 0.96483 0.97133 0.98116 0.99212 0.99522 0.99704 1.01596 1.02183 1.02337 1.04086 1.05419 1.07984 1.09194 1.10498 1.10984 1.12427 1.13595 1.14355 1.15076 1.16046 1.16849 1.17205 1.17376 1.17677 1.18890 1.19931 1.22827 1.24875 1.28056 1.32234 1.33819 1.35991 1.37797 1.38662 1.43568 1.49835 1.56328 1.58560 5.04797 5.05131 5.06036 7.23723 22.41957 22.47114 22.51434 22.54308 22.56644 22.58841 22.61017 22.63009 22.64633 22.66121 22.67377 22.68284 22.68749 22.69114 22.69557 41.35795 41.39706 41.43683 191.45515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S O O O 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 1.032945 -0.575222 -0.517905 -0.518095 -0.385934 -0.387243 -0.386490 -0.385500 -0.384457 -0.384073 -0.385380 -0.375782 -0.373111 -0.328208 -0.381398 -0.607479 -0.456723 -0.034754 -0.598240 0.194807 0.194194 0.196676 0.196529 0.194785 0.194921 0.196238 0.196673 0.194082 0.193445 0.202718 0.202842 0.195505 0.193703 0.205585 0.205394 0.190344 0.195596 0.236305 0.237329 0.194776 0.212022 0.291550 0.291284 0.198300 0.204819 0.211868 0.379740 0.213884 0.217133 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O C C C C C C C C C C C C C C C 1.032945 -0.195482 -0.517905 -0.518095 0.003066 0.005962 0.003216 0.007411 0.003070 0.021487 0.003828 0.035197 0.012830 0.145426 0.025401 -0.024645 -0.053604 0.177114 -0.167223 0.00000 -1.06860319e+00 1.08061015e+00 -9.88615021e-02 2.87402023e+02 6.52626411e+00 1.65518887e+02 -9.00422162e+00 1.19551792e+00 1.65323035e+02 -48.5355 -11.1031 -6.2160 -1.3575 -0.0028 -0.0023 -0.0011 5.9161 14.5522 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.9790 -1.1433 13.8083 19.3471 34.3464 37.1956 44.8639 59.0540 73.8216 76.7995 89.1575 102.5057 108.0450 112.1064 128.7686 131.1968 140.6076 151.2241 153.3493 174.7741 191.1114 210.2614 236.8135 252.0672 298.4603 299.1492 319.1104 337.9426 380.9698 397.7537 429.5731 444.7215 487.9915 496.5381 554.4365 602.2333 636.4700 715.5922 720.7813 726.6942 736.1249 752.6091 772.5206 800.9136 840.9334 844.4889 885.1922 917.9639 927.7185 939.5110 954.1621 975.9726 980.3093 985.2080 1002.1578 1005.3132 1010.3383 1023.1555 1030.7344 1039.3187 1044.7228 1055.8409 1066.9829 1074.2262 1077.2388 1081.5299 1082.2374 1097.1435 1103.3483 1173.4017 1186.1158 1197.7295 1208.6527 1219.9453 1231.0215 1239.1978 1252.0249 1257.4150 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