Gaussian 09 GINC-KIMIK2109 CBGUSER 000142698 EM64L-G09RevD.01 17-Jul-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 210.1665999999999 0 1 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,15,16,13,14,10,17,12,2,1/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3/rA:42ONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s1;s12;s12;s13;s14;s2s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25301.inp" -scrdir="/scratch/" chk=000142698.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000142698 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 10 12 17 41 42 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 32 33 34 35 36 13 14 15 37 16 38 17 39 17 40 1.4202 1.371 1.4104 1.0113 1.0114 1.53 1.5317 1.097 1.097 1.5308 1.0966 1.0967 1.5318 1.0977 1.0974 1.5315 1.0967 1.0968 1.5288 1.0969 1.0971 1.5238 1.0974 1.0972 1.5211 1.096 1.0961 1.0963 1.098 1.0946 1.0946 1.0946 1.3898 1.3898 1.3949 1.0857 1.3949 1.0862 1.3948 1.087 1.3949 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 17 17 41 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 1 1 1 8 8 32 9 9 9 34 34 35 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 2 2 15 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 41 42 42 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 8 32 33 32 33 33 34 35 36 35 36 36 13 14 14 15 37 37 16 38 38 17 39 39 17 40 40 15 16 16 116.8551 120.0355 120.0349 119.9295 113.4686 109.374 109.2956 108.9437 108.7954 106.7431 111.219 109.5519 109.4471 109.7542 109.5918 107.1882 115.8675 108.4212 108.709 108.5234 108.6154 106.2927 111.2581 109.5232 109.7228 109.6223 109.4117 107.214 113.47 109.0894 108.6541 109.4534 109.2275 106.7235 112.2166 110.0687 110.1653 109.1444 109.2424 105.7939 111.3714 109.7661 109.8182 109.4698 109.061 107.2603 109.9495 109.0001 111.5606 109.7913 107.3314 109.1842 110.2328 111.0366 110.9838 108.0624 108.095 108.3242 119.6397 119.6393 120.721 119.6452 122.6723 117.6578 119.64 120.5735 119.7865 119.9915 119.3353 120.672 119.9937 119.3012 120.7051 119.9791 120.0122 120.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 41 41 42 42 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 1 1 14 14 1 1 13 13 12 12 37 37 12 12 38 38 13 13 39 39 14 14 40 40 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 12 12 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 32 33 13 14 15 16 15 16 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 15 37 15 37 16 38 16 38 17 39 17 39 17 40 17 40 2 16 2 16 2 15 2 15 150.2116 -89.3941 31.2527 29.9918 -149.9823 -179.9516 0.0687 -0.0756 179.9446 -178.7068 59.7839 -57.4716 59.4342 -62.0751 -179.3307 -57.0955 -178.6048 64.1396 179.0712 56.82 -58.3299 -58.8304 178.9184 63.7685 57.1809 -65.0703 179.7798 178.8079 -59.8422 57.5886 -59.8009 61.549 178.9798 57.6575 179.0073 -63.5618 -177.674 60.0181 -55.9717 -55.477 -177.7848 66.2253 59.6776 -62.6302 -178.62 178.9269 57.1671 -59.1194 57.635 -64.1248 179.5888 -59.6719 178.5682 62.2818 176.2845 -62.3193 55.3678 -61.6097 59.7866 177.4737 54.9027 176.299 -66.0139 -179.1762 60.909 -57.6552 -56.8899 -176.8048 64.6311 58.3455 -61.5693 179.8665 179.8086 -60.4693 60.0798 58.2399 177.962 -61.4888 -58.8324 60.8897 -178.5612 -179.975 1.8781 -0.0012 -178.1481 179.9841 -0.0119 0.0103 -179.9857 -0.0071 -179.6029 178.2318 -1.364 -0.0112 179.9945 179.9849 -0.0094 -179.9735 0.0062 -0.3833 179.5965 179.9827 0.003 -0.0231 179.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 252 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 8706 LenP2D= 27414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.83D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00334 0.00348 0.00350 0.00359 0.00369 0.00378 0.00473 0.00497 0.01520 0.01554 0.01933 0.01992 0.02156 0.02158 0.02161 0.02183 0.02192 0.02201 0.02240 0.02446 0.03433 0.03456 0.03463 0.03487 0.03537 0.03555 0.03635 0.04756 0.04804 0.04811 0.04813 0.04833 0.04861 0.04878 0.05460 0.05532 0.05541 0.05607 0.08324 0.08340 0.08434 0.08442 0.08463 0.08473 0.08489 0.10956 0.12027 0.12209 0.12273 0.12286 0.12296 0.12306 0.12308 0.13551 0.14966 0.15818 0.16000 0.16000 0.16002 0.16004 0.16006 0.16030 0.16092 0.20540 0.21790 0.21905 0.21909 0.21929 0.21951 0.22007 0.22080 0.22743 0.23065 0.23568 0.24151 0.24964 0.29176 0.29263 0.29313 0.29403 0.29462 0.29627 0.29970 0.30221 0.30954 0.33780 0.33889 0.33954 0.33973 0.33995 0.34009 0.34017 0.34020 0.34029 0.34046 0.34054 0.34059 0.34104 0.34125 0.34147 0.34236 0.34277 0.34285 0.34722 0.35159 0.35167 0.35284 0.35556 0.38841 0.42281 0.42747 0.43461 0.45727 0.45749 0.46004 0.46433 0.47414 0.48830 0.56319 RFO step: Lambda=-3.77869719D-08. 1 2 3 0.00111902 0.00000115 0.00000000 0.00000047 0.00000033 0.00000033 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 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 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 2.77807 2.66924 2.65000 1.91779 1.91776 2.91959 2.92040 2.09824 2.09820 2.92029 2.09755 2.09770 2.92002 2.09834 2.09823 2.92053 2.09830 2.09819 2.92124 2.09838 2.09830 2.89247 2.09215 2.09227 2.91776 2.09627 2.09638 2.10076 2.10063 2.08945 2.09111 2.09112 2.67465 2.67601 2.67102 2.06774 2.65627 2.06873 2.68491 2.07337 2.69582 2.07323 2.04902 2.10767 2.10938 2.06612 1.97558 1.90861 1.90773 1.90702 1.90679 1.85417 1.97938 1.90795 1.90704 1.90596 1.90528 1.85405 1.98029 1.90608 1.90660 1.90633 1.90686 1.85340 1.96569 1.90545 1.90517 1.91506 1.91305 1.85617 1.97735 1.90896 1.90853 1.90570 1.90559 1.85362 1.96275 1.92045 1.91913 1.89890 1.89597 1.86377 1.97309 1.90478 1.90452 1.91197 1.91167 1.85398 1.86866 1.91639 1.91714 1.93465 1.93566 1.89146 1.94692 1.93700 1.93731 1.88118 1.88100 1.87760 2.18183 2.01914 2.08221 2.09574 2.11400 2.07344 2.10433 2.06957 2.10929 2.11376 2.08095 2.08847 2.10883 2.08532 2.08903 2.11555 2.10613 2.06150 -3.13492 -1.03335 1.04506 -0.00935 3.13254 3.13695 -0.00474 -0.00025 3.14124 3.14098 1.00972 -1.01249 1.01048 -1.12077 3.14020 -1.01263 3.13929 1.11708 3.13523 1.00424 -1.01590 -1.01657 3.13563 1.11549 1.00513 -1.12585 3.13719 3.12797 -1.02340 0.99891 -1.02285 1.10896 3.13127 0.99728 3.12909 -1.13178 -3.13967 1.01324 -1.00986 -1.00883 -3.13910 1.12099 1.01160 -1.11867 3.14141 3.13382 1.01398 -1.03420 1.00744 -1.11240 3.12261 -1.02477 3.13858 1.09040 3.14098 -1.00982 1.00916 -1.01012 1.12227 3.14125 1.00952 -3.14127 -1.12229 3.11627 1.02638 -1.07554 -1.03483 -3.12472 1.05654 0.98791 -1.10198 3.07928 -3.13791 -1.03987 1.04724 1.01691 3.11495 -1.08112 -1.01011 1.08793 -3.10813 -3.14119 0.00038 0.00010 -3.14151 3.14118 -0.00094 -0.00014 3.14093 0.00015 3.14139 -3.14142 -0.00018 -0.00008 3.14132 -3.14113 0.00026 3.14114 -0.00035 -0.00010 3.14159 -3.14118 0.00032 0.00062 -3.14108 0.00001 0.00006 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 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0.00002 0.00017 0.00018 0.00012 0.00022 0.00023 0.00017 0.00016 0.00016 0.00011 0.00003 -0.00001 0.00000 -0.00001 -0.00005 -0.00003 -0.00004 -0.00008 -0.00007 0.00068 0.00072 0.00078 0.00065 0.00069 0.00075 0.00073 0.00077 0.00083 0.00020 0.00024 0.00021 0.00021 0.00025 0.00022 0.00024 0.00028 0.00025 0.00093 0.00104 0.00090 0.00086 0.00097 0.00083 0.00081 0.00092 0.00078 -0.00011 -0.00009 -0.00012 -0.00016 -0.00014 -0.00018 -0.00014 -0.00012 -0.00016 0.00004 -0.00022 0.00010 -0.00016 -0.00001 0.00009 -0.00006 0.00004 -0.00021 -0.00011 0.00005 0.00015 0.00013 0.00011 0.00003 0.00001 0.00005 0.00027 -0.00005 0.00017 -0.00001 -0.00024 0.00001 -0.00021 -0.00012 0.00014 -0.00012 0.00002 0.00001 -0.00002 0.00005 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00003 0.00007 -0.00001 0.00000 0.00001 0.00005 -0.00003 -0.00013 0.00000 -0.00001 0.00000 0.00011 0.00002 0.00000 0.00001 -0.00008 0.00011 0.00009 -0.00019 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00008 -0.00002 -0.00001 0.00002 0.00002 -0.00009 -0.00007 0.00001 0.00003 0.00001 0.00000 0.00003 0.00011 0.00000 0.00000 -0.00005 0.00003 -0.00010 0.00005 -0.00004 -0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00003 -0.00014 0.00009 0.00005 0.00003 0.00000 -0.00002 0.00001 0.00004 -0.00007 0.00006 -0.00001 0.00007 0.00006 -0.00007 -0.00011 0.00003 0.00000 -0.00004 0.00002 0.00002 -0.00004 0.00000 -0.00006 0.00007 -0.00006 -0.00018 0.00024 -0.00004 -0.00003 0.00006 0.00006 0.00010 -0.00016 0.00002 0.00004 -0.00007 -0.00003 0.00008 -0.00005 -0.00015 -0.00005 -0.00015 -0.00056 -0.00054 0.00070 0.00057 -0.00080 -0.00093 -0.00041 -0.00047 -0.00035 -0.00043 -0.00049 -0.00036 -0.00039 -0.00046 -0.00033 -0.00015 -0.00012 -0.00017 -0.00013 -0.00010 -0.00015 -0.00017 -0.00014 -0.00019 -0.00030 -0.00030 -0.00042 -0.00026 -0.00026 -0.00038 -0.00035 -0.00035 -0.00047 -0.00040 -0.00042 -0.00037 -0.00042 -0.00044 -0.00039 -0.00039 -0.00041 -0.00036 0.00073 0.00093 0.00084 0.00070 0.00089 0.00081 0.00083 0.00103 0.00094 0.00001 0.00005 -0.00004 0.00001 0.00004 -0.00005 0.00000 0.00004 -0.00005 0.00206 0.00200 0.00215 0.00196 0.00190 0.00205 0.00199 0.00193 0.00208 -0.00005 0.00000 -0.00007 -0.00008 -0.00003 -0.00011 -0.00002 0.00002 -0.00005 0.00006 -0.00024 0.00003 -0.00027 -0.00001 0.00005 0.00002 0.00008 -0.00013 -0.00009 0.00016 0.00019 0.00004 0.00001 -0.00003 -0.00005 0.00005 0.00018 0.00001 0.00015 0.00000 -0.00013 0.00002 -0.00011 2.77795 2.66938 2.64988 1.91781 1.91778 2.91957 2.92046 2.09825 2.09820 2.92027 2.09757 2.09772 2.92003 2.09832 2.09821 2.92053 2.09832 2.09822 2.92127 2.09839 2.09830 2.89251 2.09213 2.09226 2.91772 2.09630 2.09638 2.10079 2.10070 2.08944 2.09112 2.09113 2.67470 2.67598 2.67089 2.06774 2.65626 2.06873 2.68502 2.07340 2.69582 2.07324 2.04895 2.10778 2.10947 2.06593 1.97564 1.90860 1.90772 1.90700 1.90678 1.85415 1.97946 1.90793 1.90702 1.90598 1.90529 1.85396 1.98022 1.90609 1.90663 1.90633 1.90686 1.85342 1.96580 1.90544 1.90518 1.91501 1.91308 1.85607 1.97740 1.90893 1.90850 1.90571 1.90560 1.85361 1.96271 1.92046 1.91916 1.89876 1.89607 1.86382 1.97313 1.90479 1.90450 1.91198 1.91171 1.85391 1.86872 1.91638 1.91721 1.93471 1.93559 1.89135 1.94695 1.93700 1.93727 1.88120 1.88103 1.87757 2.18183 2.01908 2.08228 2.09568 2.11382 2.07368 2.10429 2.06954 2.10936 2.11382 2.08105 2.08832 2.10885 2.08536 2.08897 2.11552 2.10621 2.06145 -3.13507 -1.03341 1.04490 -0.00991 3.13200 3.13766 -0.00417 -0.00105 3.14030 3.14057 1.00925 -1.01284 1.01006 -1.12127 3.13983 -1.01303 3.13884 1.11675 3.13508 1.00413 -1.01607 -1.01670 3.13553 1.11533 1.00496 -1.12599 3.13699 3.12767 -1.02370 0.99849 -1.02311 1.10870 3.13090 0.99693 3.12874 -1.13225 -3.14007 1.01282 -1.01023 -1.00925 -3.13954 1.12060 1.01121 -1.11908 3.14106 3.13455 1.01491 -1.03336 1.00814 -1.11150 3.12342 -1.02394 3.13961 1.09134 3.14099 -1.00977 1.00912 -1.01011 1.12232 3.14120 1.00953 -3.14123 -1.12234 3.11834 1.02839 -1.07339 -1.03287 -3.12282 1.05859 0.98989 -1.10006 3.08136 -3.13796 -1.03988 1.04717 1.01683 3.11491 -1.08122 -1.01013 1.08796 -3.10818 -3.14113 0.00014 0.00013 3.14140 3.14117 -0.00088 -0.00012 3.14101 0.00002 3.14130 -3.14127 0.00002 -0.00004 3.14133 -3.14116 0.00021 3.14119 -0.00017 -0.00009 -3.14145 -3.14118 0.00018 0.00064 -3.14119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000008 0.005225 0.001119 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.109252e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 10 12 17 41 42 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 32 33 34 35 36 13 14 15 37 16 38 17 39 17 40 1.4701 1.4125 1.4023 1.0149 1.0148 1.545 1.5454 1.1103 1.1103 1.5454 1.11 1.1101 1.5452 1.1104 1.1103 1.5455 1.1104 1.1103 1.5459 1.1104 1.1104 1.5306 1.1071 1.1072 1.544 1.1093 1.1094 1.1117 1.1116 1.1057 1.1066 1.1066 1.4154 1.4161 1.4134 1.0942 1.4056 1.0947 1.4208 1.0972 1.4266 1.0971 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 17 17 41 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 1 1 1 8 8 32 9 9 9 34 34 35 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 2 2 15 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 41 42 42 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 8 32 33 32 33 33 34 35 36 35 36 36 13 14 14 15 37 37 16 38 38 17 39 39 17 40 40 15 16 16 117.4004 120.7609 120.8585 118.3802 113.1921 109.3555 109.3052 109.264 109.2512 106.2362 113.4102 109.3173 109.2651 109.2036 109.1643 106.2295 113.4624 109.2103 109.2403 109.2245 109.2551 106.1917 112.6256 109.174 109.1584 109.725 109.6096 106.3506 113.2937 109.3756 109.3507 109.1886 109.1825 106.2046 112.4574 110.0336 109.9583 108.799 108.6311 106.7861 113.0498 109.1361 109.121 109.5479 109.5307 106.2254 107.0662 109.8011 109.8441 110.8474 110.9052 108.3728 111.5501 110.9819 110.9998 107.7838 107.7736 107.5787 125.0098 115.6883 119.3018 120.0772 121.1233 118.7994 120.5691 118.5774 120.8535 121.1093 119.2299 119.6608 120.8272 119.48 119.6928 121.2122 120.6725 118.1153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 41 41 42 42 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 1 1 14 14 1 1 13 13 12 12 37 37 12 12 38 38 13 13 39 39 14 14 40 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 10 12 12 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 32 33 13 14 15 16 15 16 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 15 37 15 37 16 38 16 38 17 39 17 39 17 40 17 40 2 16 2 16 2 15 2 -179.6177 -59.2068 59.8772 -0.5354 179.4814 179.7342 -0.2716 -0.0146 179.9796 179.9649 57.8527 -58.0117 57.8965 -64.2156 179.92 -58.0197 179.8682 64.0038 179.6354 57.539 -58.2068 -58.2451 179.6585 63.9127 57.5898 -64.5066 179.7476 179.2195 -58.6366 57.2335 -58.6052 63.5388 179.4088 57.1399 179.2838 -64.8461 -179.8901 58.0545 -57.8606 -57.8016 -179.857 64.2279 57.9603 -64.0951 179.9898 179.5545 58.0968 -59.2552 57.7221 -63.7356 178.9123 -58.715 179.8273 62.4753 179.9648 -57.8582 57.8207 -57.8755 64.3015 179.9804 57.8415 -179.9815 -64.3026 178.5493 58.8075 -61.6238 -59.2914 -179.0332 60.5355 56.6028 -63.1389 176.4298 -179.7892 -59.5804 60.0027 58.2646 178.4734 -61.9435 -57.8748 62.334 -178.0829 -179.9768 0.0219 0.0058 180.0045 179.9764 -0.0538 -0.0078 179.9621 0.0084 179.9885 -179.9903 -0.0102 -0.0045 179.9841 -179.9736 0.015 179.9741 -0.0202 -0.0059 -180.0003 -179.9761 0.0183 0.0353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,15,16,13,14,10,17,12,2,1/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3/rA:42ONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s1;s12;s12;s13;s14;s2s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.560990 0.000000 6.262584 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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 1.13218 0.85951 0.93411 0.88837 0.98896 1.17820 1.31680 0.15099 0.35482 0.44742 1.15901 0.83144 0.80760 0.75561 0.98566 1.00323 1.16897 0.25716 0.25572 0.48917 1.17427 0.81419 0.72491 0.60340 0.86844 0.88732 0.91778 0.05054 0.14911 0.20437 1.17426 0.81420 0.72554 0.60384 0.86618 0.88808 0.91973 0.04788 0.13971 0.21076 1.17427 0.81419 0.72516 0.60207 0.86779 0.88764 0.91730 0.04515 0.14983 0.19753 1.17426 0.81422 0.72444 0.60438 0.86794 0.88780 0.91992 0.06010 0.14063 0.19024 1.17427 0.81421 0.72642 0.59640 0.86723 0.88672 0.91809 0.03910 0.14636 0.19280 1.17425 0.81415 0.72549 0.60598 0.86079 0.89318 0.92833 0.05337 0.14466 0.21649 1.17426 0.81426 0.72647 0.58795 0.86315 0.89086 0.92088 0.04922 0.13999 0.20049 1.17433 0.81412 0.74468 0.60576 0.80064 0.85410 0.96457 0.04340 0.12515 0.20095 1.17422 0.81433 0.72688 0.66883 0.89530 0.90518 0.92168 0.17226 0.19268 0.22997 1.17433 0.81405 0.77330 0.24650 0.80419 0.91822 0.86498 -0.03156 -0.01321 0.09324 1.17428 0.81411 0.74910 0.50839 0.91752 0.90971 0.83216 0.08215 0.11890 0.24338 1.17432 0.81409 0.74979 0.52664 0.90354 0.92790 0.81512 0.06274 0.19753 0.20216 1.17427 0.81410 0.74274 0.53448 0.90371 0.91373 0.84000 0.14030 0.17079 0.20958 1.17428 0.81415 0.74573 0.51641 0.91218 0.89907 0.84477 0.17904 0.08361 0.23815 1.17438 0.81410 0.76852 0.28742 0.83009 0.91799 0.83624 -0.04263 -0.19095 0.07273 0.51932 0.28257 0.51930 0.28465 0.51909 0.27639 0.51887 0.27992 0.51907 0.29007 0.51933 0.28619 0.51907 0.28392 0.51901 0.28303 0.51905 0.28682 0.51886 0.29286 0.51644 0.27038 0.51707 0.26598 0.51942 0.27908 0.51939 0.28088 0.52304 0.27596 0.51936 0.27850 0.51622 0.26632 0.51566 0.27240 0.51569 0.27231 0.52108 0.22848 0.51654 0.23435 0.52031 0.25966 0.51961 0.25693 0.49857 0.20466 0.49871 0.20389 0.7537 -1.8691 0.6304 2.1116 -85.2970 -102.8901 -105.8761 -9.0526 7.3547 3.6565 12.7240 -4.8690 -7.8550 -9.0526 7.3547 3.6565 345.6074 -2.1419 -4.1011 63.2195 -38.3043 62.1818 20.1183 3.6796 0.6250 18.8335 -14927.8196 -544.1460 -318.8598 -484.9921 512.6978 -76.2764 -0.7531 0.3898 -4.1559 -2697.5856 -2817.2150 -146.9425 55.0986 3.2119 15.9031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,15,16,13,14,10,17,12,2,1/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3/rA:42ONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s1;s12;s12;s13;s14;s2s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.667877 0.000000 6.347055 11.655191 0.000000 4.984617 10.479313 1.544979 0.000000 7.563903 13.029492 1.545411 2.579888 0.000000 3.813544 9.082992 2.583073 1.545353 3.964531 0.000000 8.908823 14.232962 2.584084 3.964784 1.545207 5.167140 0.000000 2.413449 7.961194 3.958917 2.571814 5.151618 1.545480 6.503503 0.000000 10.145341 15.592521 3.966643 5.161822 2.581957 6.511674 1.545854 7.733459 0.000000 1.470091 6.548318 5.140088 3.936358 6.482084 2.557071 7.724090 1.530631 9.050113 0.000000 11.473911 16.805858 5.161419 6.505477 3.961197 7.744465 2.577336 9.063795 1.544010 10.301377 0.000000 1.412500 4.259183 7.584123 6.298217 8.873606 5.006698 10.164910 3.739644 11.453362 2.463242 12.740285 0.000000 2.508459 3.753305 7.926397 6.824236 9.336142 5.372858 10.496391 4.408761 11.880757 2.904753 13.065140 1.415365 0.000000 2.394689 3.743781 8.741320 7.364063 9.939258 6.201357 11.300429 4.799323 12.517889 3.737443 13.862120 1.416082 2.443435 0.000000 3.778040 2.459698 9.317395 8.236403 10.740735 6.776268 11.878898 5.815083 13.277719 4.317578 14.441636 2.450772 1.413443 2.816806 0.000000 3.700205 2.458175 10.013832 8.683072 11.262617 7.444964 12.588622 6.111451 13.844150 4.912505 15.159840 2.450663 2.823754 1.405637 2.442138 0.000000 4.266105 1.402320 10.296837 9.093958 11.652060 7.718000 12.878715 6.565420 14.220919 5.171446 15.454529 2.856874 2.468125 2.462939 1.420792 1.426566 0.000000 6.552218 11.665174 1.110342 2.181037 2.180229 2.813370 2.815935 4.255711 4.257780 5.264759 5.283623 7.710079 7.925705 8.927514 9.286757 10.149333 10.334883 0.000000 6.534691 11.647942 1.110322 2.180370 2.180049 2.813530 2.810609 4.247353 4.253046 5.262100 5.276753 7.693299 7.921272 8.899726 9.280349 10.122524 10.317700 1.776252 0.000000 5.102645 10.658713 2.180267 1.109973 2.808179 2.179121 4.253483 2.801949 5.280135 4.223085 6.686345 6.450687 7.090011 7.419266 8.493995 8.764783 9.267657 2.537544 3.096040 0.000000 5.080461 10.639383 2.179653 1.110055 2.808636 2.178672 4.249686 2.789777 5.276668 4.219422 6.680766 6.430587 7.084344 7.386209 8.486209 8.733886 9.248120 3.096115 2.534604 1.775665 0.000000 7.622714 13.154811 2.179570 2.804315 1.110393 4.248528 2.179576 5.259246 2.808897 6.654002 4.248448 8.963741 9.524565 9.950773 10.930211 11.297198 11.768873 3.095387 2.536965 3.125361 2.575203 0.000000 7.643535 13.174724 2.179918 2.810001 1.110336 4.252127 2.179931 5.271613 2.810600 6.660728 4.250131 8.983457 9.532364 9.981717 10.939650 11.326985 11.788757 2.533540 3.095480 2.580950 3.135498 1.775786 0.000000 4.136068 9.089374 2.816424 2.179034 4.255528 1.110373 5.292950 2.186274 6.697764 2.790877 7.832881 5.186963 5.365911 6.451613 6.728660 7.617546 7.761763 2.590265 3.145527 2.528879 3.093811 4.786171 4.443571 0.000000 4.123538 9.077091 2.805177 2.178789 4.248378 1.110316 5.278298 2.184744 6.685670 2.796847 7.816323 5.175037 5.367438 6.428497 6.727340 7.595763 7.749457 3.126782 2.578225 3.093914 2.536988 4.441514 4.783007 1.777601 0.000000 9.062889 14.247858 2.816177 4.258554 2.181551 5.291702 1.110415 6.694681 2.179694 7.813958 2.803698 10.265980 10.502260 11.452081 11.861281 12.703685 12.915890 2.591726 3.135851 4.453335 4.789648 3.096455 2.536525 5.181957 5.460709 0.000000 9.043521 14.227334 2.814255 4.253346 2.181196 5.286915 1.110371 6.683224 2.179582 7.806266 2.803317 10.246795 10.493056 11.423296 11.850409 12.675224 12.895673 3.141480 2.583860 4.788370 4.441856 2.536605 3.096420 5.476616 5.162082 1.775982 0.000000 2.635549 8.186639 4.258674 2.809804 5.279859 2.187810 6.695039 1.107117 7.823555 2.158865 9.206098 3.980158 4.803402 4.869944 6.167717 6.214574 6.794396 4.463818 4.791801 2.583473 3.117158 5.443827 5.164277 2.549489 3.103148 6.834249 7.046383 0.000000 2.610638 8.162215 4.255473 2.817767 5.282232 2.186891 6.689162 1.107181 7.821279 2.156733 9.198342 3.956175 4.792606 4.834066 6.153596 6.180861 6.769983 4.796346 4.441555 3.149630 2.578982 5.154107 5.469019 3.103568 2.538249 7.051657 6.808730 1.777516 0.000000 10.202060 15.711337 4.251418 5.277746 2.807686 6.687876 2.178184 7.811095 1.109299 9.176132 2.181898 11.535902 12.032821 12.548854 13.436406 13.893796 14.330382 4.446631 4.784563 5.160182 5.454741 3.129254 2.579281 6.816186 7.034705 2.533404 3.093358 7.743330 7.945739 0.000000 10.184534 15.692379 4.249852 5.273242 2.807176 6.683761 2.178031 7.800956 1.109357 9.169244 2.181719 11.518497 12.024437 12.522270 13.426455 13.867451 14.311819 4.787391 4.442380 5.451437 5.152004 2.576825 3.130945 7.042290 6.805353 3.093366 2.533102 7.930720 7.730814 1.774520 0.000000 2.122315 6.497899 5.287355 4.255526 6.693179 2.813480 7.833037 2.188552 9.211174 1.111675 10.390611 2.749042 2.847751 4.068012 4.195568 5.099476 5.175642 5.467927 5.172832 4.787016 4.446222 6.813414 7.043692 3.136831 2.594669 7.961752 7.756650 3.093097 2.528507 9.466108 9.294055 0.000000 2.122805 6.506731 5.314868 4.266673 6.711923 2.836736 7.863609 2.189232 9.235485 1.111605 10.423311 2.754487 2.850702 4.076958 4.201034 5.109429 5.184128 5.204301 5.508512 4.440990 4.793027 7.054603 6.823679 2.614325 3.183420 7.795761 7.996661 2.514549 3.091396 9.314369 9.482670 1.802913 0.000000 12.343084 17.753992 6.100725 7.358886 4.780554 8.673188 3.540712 9.930244 2.204692 11.223146 1.105689 13.640772 14.026586 14.719116 15.414193 16.040211 16.390413 6.273017 6.265616 7.463262 7.457207 4.935410 4.938797 8.800911 8.785238 3.821059 3.818989 10.018856 10.012722 2.531387 2.528697 11.345579 11.374927 0.000000 11.615997 16.840259 5.318625 6.721323 4.283294 7.863329 2.842905 9.230518 2.198190 10.401593 1.106570 12.843746 13.101893 13.999451 14.457872 15.269441 15.507565 5.502984 5.199618 7.072260 6.838465 4.471816 4.814014 7.997324 7.777830 3.163791 2.615767 9.500035 9.321094 3.108415 2.549260 10.372349 10.563133 1.787298 0.000000 11.634912 16.862211 5.323651 6.728001 4.286153 7.870689 2.846472 9.242502 2.198419 10.411565 1.106572 12.863182 13.113893 14.026778 14.471544 15.297118 15.528863 5.211820 5.500884 6.851442 7.073285 4.815006 4.474371 7.801982 7.984721 2.620132 3.168653 9.346157 9.504163 2.547205 3.108397 10.531900 10.415527 1.787184 1.785675 0.000000 2.799986 4.622192 7.273955 6.323136 8.743965 4.804279 9.805182 4.121909 11.240118 2.602733 12.351518 2.191237 1.094201 3.444710 2.164537 3.917741 3.447576 7.197971 7.205920 6.677207 6.684638 9.006177 9.003047 4.684520 4.700735 9.754964 9.755635 4.643953 4.645922 11.440119 11.440332 2.359606 2.356251 13.345854 12.352309 12.356668 0.000000 2.570968 4.635030 8.736593 7.276953 9.811625 6.293706 11.240822 4.790583 12.365591 4.037105 13.768020 2.164901 3.427900 1.094725 3.911420 2.180036 3.459220 9.006258 8.970569 7.239998 7.196483 9.746572 9.786297 6.652276 6.621610 11.458816 11.423252 4.718197 4.673882 12.342747 12.309434 4.503417 4.512836 14.569124 13.952880 13.985426 4.342628 0.000000 4.673110 2.701658 9.744578 8.789953 11.219833 7.278300 12.262255 6.495971 13.709079 4.966870 14.796046 3.439497 2.171679 3.913944 1.097182 3.440926 2.182960 9.637394 9.638924 9.106909 9.107392 11.467566 11.469509 7.130434 7.136938 12.183333 12.179242 6.914157 6.906592 13.911472 13.907527 4.713810 4.717472 15.802252 14.767588 14.776020 2.476339 5.008502 0.000000 4.561774 2.697284 10.908248 9.527000 12.099298 8.363590 13.467068 6.965431 14.675582 5.871346 16.027307 3.440037 3.920819 2.167324 3.440141 1.097108 2.188442 11.081518 11.048570 9.554894 9.517076 12.086490 12.122833 8.579065 8.551735 13.614960 13.580776 6.989933 6.951110 14.692229 14.660239 6.100051 6.111161 16.878069 16.159870 16.192452 5.014843 2.507016 4.354194 0.000000 6.228739 1.014853 12.384604 11.146666 13.716167 9.802597 14.968066 8.594167 16.291536 7.248117 17.544911 4.854747 4.573788 4.070578 3.379271 2.672781 2.110020 12.433593 12.410043 11.280060 11.253858 13.799299 13.825592 9.857243 9.838887 15.015527 14.989270 8.755939 8.725850 16.381014 16.356608 7.256127 7.267103 18.469480 17.601672 17.628474 5.515127 4.793290 3.712890 2.479941 0.000000 6.268415 1.014836 11.997311 10.908968 13.421104 9.456862 14.555151 8.452892 15.958557 6.979099 17.114057 4.860865 4.086843 4.568488 2.681270 3.380511 2.110992 11.949215 11.938044 11.137822 11.125079 13.594044 13.607921 9.390498 9.383980 14.522026 14.506829 8.738555 8.719262 16.113263 16.099212 6.837429 6.845035 18.092116 17.112733 17.130477 4.781338 5.528166 2.492418 3.709086 1.743242 0.000000 2.9530017 0.0777482 0.0760868 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= 202 202 202 202 202 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 8565 LenP2D= 26928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.59D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 200 200 200 200 200 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -715.160960996099 -715.310055179074 -0.149094182975 -715.574063896419 -0.264008717344 -715.570429245490 0.003634650928 -715.578369449079 -0.007940203589 -715.578724830954 -0.000355381875 -715.578733750382 -0.000008919428 -715.578736112754 -0.000002362372 -715.578807901932 -0.000071789178 -715.578808045029 -0.000000143097 -715.578808074539 -0.000000029510 -715.578808205118 -0.000000130579 -715.578808208353 -0.000000003234 -715.578808208477 -0.000000000125 -715.578808208507 -0.000000000030 -715.578808208495 0.000000000012 -715.578808208 16 7.127767887717e+02 -3.834384664358e+03 1.320926921388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063939. IVT= 166914 IEndB= 166914 NGot= 2818572288 MDV= 2522905170 LenX= 2522905170 LenY= 2522856329 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.96536433e-01 -7.35346801e-01 2.48018234e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007419971 0.035446620 0.005691501 -0.006520414 0.003022274 -0.001452581 -0.006824815 0.000449839 0.001517134 -0.002237527 -0.007790364 -0.002502884 0.000097561 0.003273695 0.001220602 0.003566832 0.008569975 0.001496833 0.007238563 0.001994482 -0.000726679 0.003165936 0.003593636 -0.002628447 0.002776379 -0.002973787 -0.001326730 -0.023000269 -0.007616457 -0.001850603 -0.005837580 0.001510990 0.001575087 -0.003009942 -0.005439159 -0.004405484 0.009697595 -0.018083372 -0.004600020 0.005527513 0.012313318 0.005905790 -0.006207769 -0.009235698 -0.006676083 -0.001809329 0.014414421 0.003847223 0.032356236 -0.015739239 0.008212336 0.001868427 -0.007191889 0.004108716 0.000291714 -0.003745004 -0.007653745 0.000963894 0.003451676 0.006992542 -0.000793904 0.006752172 -0.004010594 -0.001201446 0.007279293 -0.004209423 0.000507136 0.004059294 0.007694232 0.000672492 -0.006972985 0.004311835 -0.001533468 -0.003721662 -0.007083874 -0.000127246 -0.007255087 0.004384188 -0.001360218 -0.004069579 -0.007555212 0.001468480 0.001164109 0.006602538 -0.001489915 0.004819595 -0.004842738 0.000938716 0.003934001 0.007104668 0.000861907 0.007333773 -0.003698167 -0.002163146 -0.006613183 -0.008317116 0.004647706 -0.007300835 0.003211969 -0.007931791 0.001419171 0.001071320 -0.000835867 -0.002995919 -0.006631271 -0.000448348 -0.006535564 0.003571614 -0.005639853 -0.000622566 -0.002463161 -0.003981222 0.004759766 0.000508055 0.002733182 -0.005822694 -0.001274034 0.004812780 0.002711734 0.003286222 0.003405881 -0.000294826 0.001319451 0.002775112 -0.002253967 0.000274987 0.035446620 0.007083714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -715.593737870436 -715.593757056000 -0.000019185564 -715.593756725783 0.000000330217 -715.593757159709 -0.000000433926 -715.593757170224 -0.000000010514 -715.593757173028 -0.000000002804 -715.593757173242 -0.000000000214 -715.593757173246 -0.000000000004 -715.593757173 8 7.117210129643e+02 -3.794013322958e+03 1.301414237033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063939. IVT= 166914 IEndB= 166914 NGot= 2818572288 MDV= 2522905170 LenX= 2522905170 LenY= 2522856329 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 -18.769821 -13.995692 -9.940517 -9.939722 -9.936770 -9.893607 -9.891788 -9.891489 -9.890411 -9.889967 -9.888267 -9.885831 -9.884915 -9.884310 -9.883102 -9.882562 -9.876736 -0.944815 -0.826992 -0.749491 -0.729237 -0.712418 -0.685594 -0.665727 -0.654173 -0.632067 -0.598142 -0.560856 -0.544939 -0.524447 -0.518027 -0.509589 -0.506342 -0.471062 -0.464311 -0.446925 -0.432116 -0.417804 -0.396153 -0.394391 -0.386888 -0.375867 -0.367547 -0.365684 -0.363107 -0.352603 -0.341969 -0.339196 -0.329709 -0.327065 -0.311712 -0.304038 -0.302685 -0.298022 -0.286704 -0.284882 -0.277918 -0.275113 -0.272791 -0.269112 -0.264797 -0.255707 -0.221704 -0.212722 -0.147266 -0.025354 0.005200 0.059135 0.070743 0.084699 0.087850 0.092218 0.097651 0.104809 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1.139081 1.155481 1.168168 1.171071 1.174687 1.184499 1.204744 1.226001 1.266612 1.277467 1.284240 1.338256 1.362263 1.408218 1.448514 1.491770 1.551510 1.824853 22.288744 22.486460 22.537224 22.544872 22.574918 22.589113 22.607181 22.637175 22.640478 22.662306 22.680810 22.688678 22.694271 22.712850 22.787265 31.504238 41.586076 29.116249 22.047425 15.958797 15.957105 15.958040 15.955209 15.955411 15.955257 15.958338 15.954917 15.956890 15.958128 15.958935 15.958128 15.958216 15.958209 15.957731 2.519710 1.840941 1.591235 1.342821 1.372338 1.430706 1.579839 1.578910 1.633196 1.533325 1.454596 1.479190 1.597435 1.293783 1.273524 1.226551 1.222592 1.363454 1.725497 0.861906 0.870869 0.936097 1.433428 1.228629 1.133258 1.006851 1.141783 1.205629 1.268074 1.511331 1.058942 1.267952 1.038632 1.502003 1.153385 1.210458 1.461445 1.227041 1.199531 1.165247 1.171595 1.037343 1.009992 1.944042 1.631098 1.702834 1.184350 1.714138 1.360509 1.712929 1.621002 1.559759 0.956499 1.129774 0.942216 1.065655 1.130396 1.155144 1.203880 1.786070 1.075613 1.141760 1.224376 1.092537 1.133650 1.255940 1.212791 1.488442 1.305727 1.116028 1.359335 1.406548 0.878077 1.268013 1.239438 1.084616 1.125396 1.299629 1.462623 1.303672 1.242013 1.469121 1.268442 1.584235 1.473788 1.666147 1.693456 1.466328 1.571993 1.478885 1.151547 1.257147 1.376757 1.105747 1.113231 1.049871 1.323697 1.388485 1.684894 1.384517 1.431192 1.457952 1.338910 1.432154 1.595254 1.809390 1.659088 1.825190 1.636240 1.468886 1.765960 1.852507 1.685889 2.444083 2.176472 1.432445 2.033334 2.392516 2.481212 2.310148 1.602434 1.976248 2.142266 2.178846 2.633590 1.407904 2.597042 1.739310 2.300293 2.424475 1.337309 1.276674 2.136577 3.138871 2.453620 2.030465 2.131619 2.341718 2.072248 2.291572 2.123470 2.815618 3.023432 2.771618 2.944819 2.804089 3.113889 2.991554 2.838772 2.872181 3.083159 3.018439 2.986044 2.430914 3.068009 3.070338 2.921117 3.086107 2.975199 2.440164 3.004624 3.026369 2.592313 2.574079 2.635004 2.548430 2.722143 2.626545 2.625996 2.598857 2.549985 2.566172 2.545675 2.570661 2.580926 2.792865 2.691591 2.859561 2.701180 2.711610 2.735119 3.408125 2.867856 3.052175 2.858803 5.355930 57.410460 57.415284 57.412278 57.408310 57.413067 57.408159 57.408780 57.400127 57.391600 57.387616 57.379179 57.373559 57.372835 57.396847 57.381670 80.070978 105.841573 7.117210129643D+02 PT2062.500S 2017-07-17T18:33:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.251355 -0.713576 -0.394311 -0.390190 -0.380932 -0.383928 -0.361606 -0.416687 -0.367536 -0.327698 -0.701343 0.355951 -0.349698 -0.373826 -0.443698 -0.407394 0.532125 0.198109 0.196045 0.204525 0.201215 0.190863 0.194474 0.197002 0.197957 0.194131 0.188281 0.213177 0.216955 0.201503 0.199732 0.200998 0.202145 0.217456 0.211942 0.212001 0.250436 0.249102 0.220028 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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 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0.81436 0.72496 0.68416 0.88574 0.89910 0.91361 0.17221 0.19903 0.22919 1.17441 0.81412 0.77084 0.29167 0.77510 0.92525 0.84440 -0.07662 -0.05038 0.18520 1.17433 0.81417 0.74734 0.51896 0.92712 0.90128 0.80560 0.05326 0.10847 0.27210 1.17435 0.81412 0.74956 0.54598 0.90987 0.92313 0.79123 0.03236 0.18021 0.24449 1.17431 0.81414 0.74136 0.54996 0.90277 0.90716 0.82156 0.11245 0.13476 0.26453 1.17433 0.81418 0.74543 0.52919 0.92192 0.89302 0.81456 0.16192 0.07875 0.25964 1.17442 0.81416 0.76623 0.31126 0.83197 0.92548 0.80456 -0.07668 -0.20384 0.15615 0.51369 0.29454 0.51368 0.29487 0.51367 0.29113 0.51363 0.29175 0.51357 0.29671 0.51360 0.29626 0.51354 0.29603 0.51354 0.29586 0.51351 0.29877 0.51353 0.29887 0.51202 0.27462 0.51172 0.27492 0.51417 0.29076 0.51415 0.29090 0.51462 0.28628 0.51469 0.28592 0.51141 0.27339 0.51094 0.27947 0.51095 0.27942 0.51756 0.24058 0.51280 0.24413 0.51576 0.27332 0.51548 0.27020 0.49655 0.20391 0.49673 0.20378 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.271666 -0.705135 -0.381373 -0.377767 -0.371394 -0.375099 -0.353654 -0.406684 -0.356303 -0.310829 -0.696620 0.346007 -0.322623 -0.365296 -0.423005 -0.392949 0.496301 0.191765 0.191455 0.195204 0.194624 0.189715 0.190142 0.190436 0.190599 0.187711 0.187601 0.213351 0.213359 0.195068 0.194946 0.199099 0.199383 0.215205 0.209589 0.209636 0.241863 0.243063 0.210919 0.214318 0.299547 0.299489 0.00000 3.74173050e-01 -6.26528557e-01 -1.93191028e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9511 -1.5925 -0.4910 1.9188 -78.6834 -101.8900 -109.2371 -5.9113 -2.1924 2.0131 17.9201 -5.2865 -12.6336 -5.9113 -2.1924 2.0131 425.0888 5.0439 -12.8231 62.5372 -18.1184 -13.1212 0.0202 3.8320 -6.4561 19.3324 -15137.2368 -508.6172 -211.0837 -290.0265 -110.5780 -43.3443 -45.0791 5.3783 -54.8377 -2882.7557 -3154.0947 -124.7949 78.8256 -18.5785 5.2847 0 -715.5937572 8.669E-9 1.695E-5 13.3231709,-3.9303849,-9.392786,-4.3949087,-1.6300042,1.4966801 C01 [X(C15H25N1O1)] 0.374173 -0.6265286 -0.193191 @ -0.000041995 0.000035057 0.000018112 -0.000064944 0.000016754 -0.000023358 0.000011890 0.000011882 -0.000001848 0.000003522 -0.000039001 -0.000011488 -0.000008107 0.000009939 0.000006604 -0.000009000 0.000031929 0.000008533 0.000000817 0.000003300 -0.000003425 -0.000005990 -0.000001427 0.000005121 -0.000016060 -0.000015425 -0.000006849 -0.000002374 0.000003189 -0.000010846 0.000000117 0.000016662 -0.000002037 0.000065644 -0.000033959 -0.000000180 0.000033478 -0.000034362 -0.000032302 -0.000003713 0.000006892 0.000009231 -0.000071702 0.000007859 0.000005419 -0.000014359 -0.000003741 0.000014329 0.000065503 0.000013772 0.000000071 0.000002725 -0.000004280 -0.000008645 -0.000002249 0.000007753 -0.000002566 -0.000004604 0.000001116 0.000005370 -0.000000523 0.000007492 0.000011046 0.000000318 -0.000003453 0.000008080 -0.000003763 -0.000007737 -0.000001778 0.000001285 -0.000007910 -0.000004598 0.000001089 -0.000005323 -0.000001010 0.000003420 -0.000002242 -0.000010434 0.000002375 0.000009990 -0.000006531 0.000009584 -0.000010546 0.000000625 -0.000004426 -0.000000689 0.000008061 -0.000001234 0.000002506 0.000005023 0.000002481 0.000004812 0.000008863 0.000007919 0.000013925 0.000000215 0.000000135 -0.000019666 -0.000006924 0.000001578 -0.000000469 -0.000002544 0.000000416 0.000006995 -0.000005231 0.000003273 -0.000002264 -0.000011321 -0.000011195 0.000011000 0.000007923 -0.000004873 -0.000008111 0.000016849 0.000013993 0.000001528 -0.000009843 0.000005131 -0.000009629 0.000011578 0.000016624 -0.000012301 0.000008432 0.000017793 -0.000001819 0.000004271 210.1665999999999 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,15,16,13,14,10,17,12,2,1/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3/rA:42ONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s1;s12;s12;s13;s14;s2s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000142698 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,15,16,13,14,10,17,12,2,1/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3/rA:42ONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s1;s12;s12;s13;s14;s2s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5099.inp" -scrdir="/scratch/" chk=000142698-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000142698 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000196 0.000055 0.076997 0.026717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.755428e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1065.2842981594 220 508 220 65 65 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 42 42 42 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 0 210.1665999999999 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,15,16,13,14,10,17,12,2,1/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3/rA:42ONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s1;s12;s12;s13;s14;s2s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.667877 0.000000 6.347055 11.655191 0.000000 4.984617 10.479313 1.544980 0.000000 7.563903 13.029492 1.545411 2.579889 0.000000 3.813545 9.082993 2.583073 1.545352 3.964531 0.000000 8.908823 14.232963 2.584084 3.964785 1.545208 5.167140 0.000000 2.413450 7.961194 3.958917 2.571813 5.151618 1.545480 6.503504 0.000000 10.145341 15.592521 3.966643 5.161823 2.581957 6.511673 1.545854 7.733459 0.000000 1.470090 6.548318 5.140089 3.936358 6.482085 2.557071 7.724091 1.530631 9.050113 0.000000 11.473911 16.805859 5.161419 6.505477 3.961197 7.744465 2.577336 9.063794 1.544010 10.301378 0.000000 1.412501 4.259183 7.584124 6.298217 8.873607 5.006699 10.164911 3.739645 11.453363 2.463242 12.740285 0.000000 2.508460 3.753305 7.926398 6.824236 9.336143 5.372858 10.496391 4.408761 11.880757 2.904753 13.065141 1.415366 0.000000 2.394689 3.743781 8.741320 7.364063 9.939258 6.201358 11.300430 4.799324 12.517889 3.737443 13.862120 1.416082 2.443435 0.000000 3.778040 2.459698 9.317395 8.236403 10.740735 6.776268 11.878898 5.815083 13.277719 4.317578 14.441636 2.450772 1.413443 2.816806 0.000000 3.700205 2.458175 10.013833 8.683072 11.262617 7.444964 12.588622 6.111451 13.844150 4.912505 15.159840 2.450662 2.823754 1.405637 2.442138 0.000000 4.266106 1.402320 10.296838 9.093958 11.652061 7.718001 12.878715 6.565420 14.220919 5.171446 15.454529 2.856874 2.468126 2.462940 1.420792 1.426566 0.000000 6.552218 11.665174 1.110341 2.181038 2.180228 2.813370 2.815935 4.255711 4.257780 5.264760 5.283623 7.710080 7.925706 8.927514 9.286758 10.149333 10.334883 0.000000 6.534691 11.647943 1.110323 2.180371 2.180049 2.813531 2.810609 4.247353 4.253046 5.262101 5.276753 7.693300 7.921273 8.899727 9.280350 10.122524 10.317701 1.776251 0.000000 5.102645 10.658713 2.180268 1.109972 2.808179 2.179122 4.253484 2.801948 5.280135 4.223085 6.686345 6.450688 7.090012 7.419266 8.493995 8.764783 9.267657 2.537544 3.096041 0.000000 5.080461 10.639383 2.179653 1.110055 2.808636 2.178672 4.249685 2.789777 5.276668 4.219423 6.680766 6.430587 7.084345 7.386210 8.486210 8.733886 9.248121 3.096114 2.534604 1.775665 0.000000 7.622714 13.154810 2.179570 2.804315 1.110392 4.248527 2.179576 5.259246 2.808897 6.654002 4.248448 8.963742 9.524565 9.950773 10.930211 11.297198 11.768873 3.095386 2.536965 3.125361 2.575203 0.000000 7.643534 13.174724 2.179917 2.810001 1.110336 4.252127 2.179932 5.271612 2.810601 6.660728 4.250131 8.983457 9.532363 9.981717 10.939650 11.326984 11.788757 2.533540 3.095481 2.580950 3.135497 1.775786 0.000000 4.136068 9.089374 2.816424 2.179034 4.255529 1.110372 5.292951 2.186274 6.697764 2.790877 7.832881 5.186963 5.365911 6.451613 6.728660 7.617545 7.761763 2.590266 3.145528 2.528879 3.093810 4.786171 4.443572 0.000000 4.123538 9.077091 2.805178 2.178790 4.248378 1.110316 5.278298 2.184744 6.685670 2.796847 7.816323 5.175038 5.367438 6.428497 6.727340 7.595762 7.749457 3.126782 2.578226 3.093914 2.536989 4.441515 4.783007 1.777600 0.000000 9.062889 14.247858 2.816177 4.258555 2.181552 5.291702 1.110416 6.694681 2.179694 7.813959 2.803697 10.265981 10.502260 11.452082 11.861282 12.703685 12.915890 2.591726 3.135851 4.453335 4.789648 3.096455 2.536525 5.181958 5.460710 0.000000 9.043521 14.227334 2.814254 4.253347 2.181196 5.286915 1.110370 6.683224 2.179581 7.806267 2.803317 10.246795 10.493056 11.423296 11.850409 12.675224 12.895674 3.141479 2.583860 4.788370 4.441855 2.536605 3.096420 5.476616 5.162083 1.775981 0.000000 2.635549 8.186639 4.258674 2.809803 5.279859 2.187809 6.695039 1.107116 7.823555 2.158865 9.206097 3.980159 4.803402 4.869944 6.167717 6.214574 6.794396 4.463818 4.791801 2.583472 3.117157 5.443826 5.164276 2.549488 3.103148 6.834249 7.046383 0.000000 2.610638 8.162215 4.255474 2.817767 5.282232 2.186892 6.689163 1.107181 7.821279 2.156733 9.198342 3.956176 4.792606 4.834066 6.153596 6.180860 6.769983 4.796346 4.441556 3.149631 2.578982 5.154107 5.469019 3.103568 2.538249 7.051658 6.808730 1.777516 0.000000 10.202060 15.711336 4.251417 5.277746 2.807685 6.687875 2.178183 7.811095 1.109299 9.176132 2.181897 11.535902 12.032821 12.548854 13.436406 13.893796 14.330382 4.446630 4.784562 5.160181 5.454741 3.129253 2.579281 6.816186 7.034705 2.533404 3.093357 7.743329 7.945739 0.000000 10.184533 15.692379 4.249852 5.273242 2.807176 6.683761 2.178030 7.800956 1.109356 9.169244 2.181719 11.518497 12.024437 12.522270 13.426455 13.867450 14.311819 4.787390 4.442380 5.451437 5.152003 2.576825 3.130945 7.042290 6.805353 3.093365 2.533101 7.930719 7.730814 1.774520 0.000000 2.122315 6.497900 5.287355 4.255526 6.693178 2.813480 7.833036 2.188552 9.211173 1.111675 10.390611 2.749042 2.847752 4.068013 4.195569 5.099476 5.175643 5.467927 5.172832 4.787016 4.446221 6.813413 7.043691 3.136830 2.594668 7.961752 7.756649 3.093097 2.528506 9.466108 9.294054 0.000000 2.122806 6.506731 5.314867 4.266672 6.711923 2.836736 7.863609 2.189232 9.235485 1.111605 10.423311 2.754489 2.850703 4.076959 4.201034 5.109429 5.184129 5.204301 5.508512 4.440990 4.793026 7.054602 6.823678 2.614324 3.183419 7.795761 7.996660 2.514549 3.091396 9.314368 9.482669 1.802913 0.000000 12.343085 17.753992 6.100725 7.358886 4.780554 8.673188 3.540711 9.930244 2.204693 11.223147 1.105689 13.640773 14.026586 14.719116 15.414194 16.040211 16.390414 6.273017 6.265616 7.463262 7.457206 4.935410 4.938798 8.800911 8.785239 3.821059 3.818989 10.018856 10.012722 2.531388 2.528697 11.345578 11.374926 0.000000 11.615998 16.840260 5.318625 6.721324 4.283294 7.863329 2.842905 9.230518 2.198190 10.401594 1.106571 12.843747 13.101894 13.999452 14.457873 15.269442 15.507565 5.502984 5.199618 7.072260 6.838465 4.471817 4.814015 7.997324 7.777831 3.163791 2.615767 9.500035 9.321094 3.108416 2.549260 10.372349 10.563133 1.787298 0.000000 11.634912 16.862212 5.323651 6.728002 4.286154 7.870689 2.846473 9.242502 2.198420 10.411566 1.106573 12.863183 13.113894 14.026779 14.471545 15.297118 15.528863 5.211820 5.500884 6.851443 7.073285 4.815006 4.474372 7.801983 7.984722 2.620133 3.168654 9.346157 9.504164 2.547206 3.108397 10.531900 10.415527 1.787184 1.785675 0.000000 2.799987 4.622192 7.273955 6.323136 8.743966 4.804280 9.805183 4.121910 11.240118 2.602734 12.351518 2.191237 1.094201 3.444710 2.164537 3.917741 3.447576 7.197972 7.205921 6.677208 6.684639 9.006177 9.003047 4.684520 4.700735 9.754964 9.755636 4.643953 4.645923 11.440119 11.440332 2.359607 2.356251 13.345855 12.352310 12.356669 0.000000 2.570968 4.635030 8.736594 7.276952 9.811625 6.293707 11.240822 4.790584 12.365591 4.037105 13.768020 2.164900 3.427901 1.094725 3.911420 2.180036 3.459221 9.006258 8.970570 7.239998 7.196484 9.746571 9.786297 6.652276 6.621609 11.458817 11.423252 4.718197 4.673882 12.342746 12.309433 4.503417 4.512837 14.569124 13.952881 13.985427 4.342628 0.000000 4.673111 2.701658 9.744578 8.789953 11.219833 7.278300 12.262255 6.495972 13.709080 4.966871 14.796047 3.439498 2.171679 3.913944 1.097183 3.440926 2.182960 9.637395 9.638925 9.106910 9.107392 11.467566 11.469509 7.130434 7.136938 12.183333 12.179242 6.914158 6.906592 13.911472 13.907527 4.713811 4.717472 15.802252 14.767589 14.776021 2.476339 5.008502 0.000000 4.561774 2.697283 10.908249 9.527000 12.099299 8.363591 13.467069 6.965432 14.675583 5.871345 16.027308 3.440037 3.920819 2.167324 3.440141 1.097108 2.188442 11.081518 11.048571 9.554895 9.517077 12.086490 12.122833 8.579065 8.551735 13.614961 13.580777 6.989934 6.951110 14.692229 14.660239 6.100052 6.111162 16.878070 16.159871 16.192453 5.014843 2.507017 4.354194 0.000000 6.228739 1.014853 12.384604 11.146665 13.716167 9.802598 14.968067 8.594167 16.291536 7.248117 17.544911 4.854746 4.573788 4.070578 3.379271 2.672781 2.110019 12.433593 12.410044 11.280060 11.253858 13.799299 13.825591 9.857243 9.838886 15.015527 14.989270 8.755939 8.725849 16.381013 16.356608 7.256127 7.267103 18.469481 17.601672 17.628475 5.515126 4.793290 3.712889 2.479941 0.000000 6.268416 1.014837 11.997312 10.908968 13.421105 9.456863 14.555152 8.452892 15.958557 6.979100 17.114057 4.860865 4.086843 4.568488 2.681270 3.380512 2.110992 11.949216 11.938045 11.137822 11.125080 13.594044 13.607921 9.390498 9.383980 14.522027 14.506830 8.738555 8.719263 16.113262 16.099211 6.837429 6.845036 18.092116 17.112733 17.130477 4.781337 5.528166 2.492418 3.709086 1.743242 0.000000 C15H25NO 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 0 210.1665999999999 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,15,16,13,14,10,17,12,2,1/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3/rA:42ONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s1;s12;s12;s13;s14;s2s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9530015 0.0777482 0.0760868 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= 11628 NPrTT= 57723 LenC2= 8565 LenP2D= 26928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.59D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 199 199 199 199 200 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -715.203176374162 -715.338261830438 -0.135085456276 -715.587356666185 -0.249094835747 -715.582389467832 0.004967198353 -715.592975855362 -0.010586387530 -715.593481073688 -0.000505218326 -715.593493531329 -0.000012457641 -715.593496888231 -0.000003356903 -715.593806570876 -0.000309682645 -715.593806625448 -0.000000054572 -715.593806700018 -0.000000074571 -715.593806785354 -0.000000085336 -715.593806790672 -0.000000005318 -715.593806790844 -0.000000000173 -715.593806790878 -0.000000000034 -715.593806790904 -0.000000000026 -715.593806791 16 7.117207656623e+02 -3.794012698536e+03 1.301413827923e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064311. IVT= 167286 IEndB= 167286 NGot= 2818572288 MDV= 2522904798 LenX= 2522904798 LenY= 2522855957 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300909360. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.49D+02 1.29D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.44D+02 3.17D+00. 126 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 3.86D-01 1.23D-01. 125 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 2.45D-04 2.39D-03. 58 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.26D-08 8.79D-06. 4 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 6.37D-13 8.07D-08. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 4.94D-16 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 567 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.554 -4.613 160.237 0.962 0.671 110.696 370.971 -13.665 311.108 2.475 2.210 186.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1619.400S 2017-07-17T18:36:56.000+02:00 -18.76982 -13.99570 -9.94052 -9.93974 -9.93678 -9.89363 -9.89181 -9.89151 -9.89041 -9.88999 -9.88827 -9.88583 -9.88491 -9.88431 -9.88310 -9.88256 -9.87674 -0.94482 -0.82700 -0.74950 -0.72924 -0.71242 -0.68559 -0.66573 -0.65418 -0.63207 -0.59814 -0.56086 -0.54495 -0.52445 -0.51803 -0.50959 -0.50634 -0.47107 -0.46432 -0.44693 -0.43211 -0.41780 -0.39615 -0.39440 -0.38689 -0.37587 -0.36755 -0.36569 -0.36311 -0.35261 -0.34198 -0.33920 -0.32971 -0.32707 -0.31171 -0.30404 -0.30269 -0.29803 -0.28671 -0.28488 -0.27792 -0.27512 -0.27279 -0.26911 -0.26480 -0.25571 -0.22171 -0.21273 -0.14727 -0.02536 0.00519 0.05913 0.07073 0.08470 0.08784 0.09221 0.09764 0.10479 0.11352 0.11503 0.12247 0.12856 0.13142 0.14014 0.14925 0.15958 0.16060 0.16097 0.16497 0.16644 0.16895 0.16993 0.17673 0.18079 0.18444 0.18531 0.19668 0.19895 0.20062 0.20282 0.21157 0.22147 0.22279 0.23336 0.23983 0.24069 0.24520 0.25171 0.25850 0.27104 0.27529 0.27685 0.28203 0.28907 0.30205 0.30804 0.31071 0.31329 0.31474 0.32267 0.32432 0.32516 0.34145 0.34511 0.35703 0.35818 0.36327 0.37247 0.37403 0.38110 0.38703 0.39860 0.41144 0.41168 0.42110 0.42189 0.42565 0.43816 0.44283 0.45233 0.45700 0.46837 0.46906 0.48472 0.49441 0.49871 0.49988 0.51008 0.51779 0.52409 0.53493 0.54317 0.55944 0.58070 0.63058 0.63980 0.65221 0.65818 0.66771 0.70596 0.74954 0.76082 0.81266 0.83763 0.84762 0.86137 0.88776 0.91033 0.92112 0.92415 0.93840 0.94588 0.96956 0.97303 0.97785 0.97851 0.98915 1.00909 1.01811 1.02379 1.03763 1.04237 1.06077 1.08294 1.08628 1.11790 1.12020 1.12636 1.13596 1.13908 1.15544 1.16817 1.17108 1.17469 1.18451 1.20475 1.22598 1.26661 1.27747 1.28422 1.33824 1.36226 1.40822 1.44851 1.49177 1.55151 1.82488 22.28873 22.48646 22.53722 22.54486 22.57492 22.58910 22.60718 22.63717 22.64047 22.66231 22.68081 22.68868 22.69427 22.71283 22.78725 31.50423 41.58608 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.271638 -0.705121 -0.381424 -0.377793 -0.371426 -0.375166 -0.353681 -0.406709 -0.356283 -0.310781 -0.696641 0.345719 -0.322566 -0.365209 -0.422928 -0.392999 0.496315 0.191786 0.191477 0.195222 0.194642 0.189732 0.190159 0.190459 0.190625 0.187725 0.187618 0.213369 0.213366 0.195068 0.194942 0.199093 0.199375 0.215205 0.209595 0.209637 0.241879 0.243062 0.210917 0.214344 0.299546 0.299488 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 O N C C C C C C C C C C C C C C C -0.271638 -0.106087 0.001839 0.012071 0.008465 0.005918 0.021663 0.020026 0.033728 0.087687 -0.062204 0.345719 -0.080688 -0.122148 -0.212012 -0.178655 0.496315 0.00000 -3.74947246e-01 6.55204738e-01 -3.50279626e-03 2.65554357e+02 -4.61280170e+00 1.60237162e+02 9.62020507e-01 6.71489659e-01 1.10696102e+02 -0.0012 0.0003 0.0013 4.6810 6.0982 19.0461 24.3719 27.5340 42.9634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4805 27.4001 42.9542 48.7065 75.7114 80.0454 87.4691 121.8573 128.8268 140.6698 150.1914 157.0949 164.4123 165.2153 227.4935 241.4407 275.5890 314.6363 324.2329 334.2648 353.3554 378.3128 414.2677 441.8256 454.0804 498.3238 512.6226 544.3864 637.3646 712.4995 722.8850 728.0332 745.9950 749.6210 778.9884 794.5940 816.8162 828.0172 832.5479 887.6720 892.7112 910.0785 939.2081 960.4873 972.0977 993.5699 995.5518 1011.7294 1015.9668 1019.3524 1043.4267 1066.1562 1076.7537 1080.6595 1092.7310 1125.0256 1127.3708 1148.7118 1176.4443 1186.2019 1212.3172 1215.3573 1217.4728 1251.7130 1254.7603 1277.2676 1282.4420 1287.2838 1290.7359 1297.8385 1299.3429 1303.7447 1311.4250 1324.4822 1347.7319 1355.6949 1359.1181 1374.9572 1389.6469 1391.6092 1438.5371 1462.2894 1462.7341 1466.6728 1468.9086 1473.1834 1476.9376 1478.7405 1484.0879 1488.8545 1491.4667 1512.3932 1586.6214 1632.6632 1647.8115 2931.6889 2950.1481 2950.9149 2953.0466 2956.5477 2963.6624 2968.7858 2971.7596 2983.8097 2985.6513 2989.6042 2992.3018 2997.9111 3011.5876 3026.9236 3039.7056 3059.5556 3068.2223 3070.1983 3118.4643 3121.4565 3158.3363 3162.0914 3574.2274 3715.0583 4.1430 4.2601 4.3209 1.7271 4.0996 3.4890 1.5832 2.4031 1.8937 4.3385 2.2202 2.2728 3.2559 4.2921 1.1309 3.4450 1.2027 4.0507 1.0516 3.3654 6.8908 2.8868 2.7853 3.9031 3.2710 3.4046 2.2359 4.9243 6.6939 3.3390 1.0604 1.0773 1.1132 5.5430 1.1522 1.2920 1.6786 5.8716 1.1948 1.8997 1.2147 1.3733 1.3441 1.1788 7.7408 3.8443 2.8401 4.0215 1.4540 1.0948 3.3654 2.8096 2.5437 2.0903 2.2873 2.0478 1.4815 1.4041 1.2352 1.7345 2.6806 1.2977 1.4406 1.3053 1.2971 1.1280 1.0960 1.0669 1.3097 1.0926 1.1299 1.9129 1.8930 1.3743 1.4835 1.6793 1.6246 2.3134 1.2180 2.3797 3.5600 1.0718 1.0733 1.0686 1.0764 1.0830 1.0424 1.0884 1.0991 1.1021 1.1204 2.5998 7.2023 1.3881 3.3222 1.0547 1.0587 1.0588 1.0590 1.0593 1.0590 1.0586 1.0367 1.0965 1.1058 1.0982 1.0593 1.1010 1.1036 1.1048 1.1047 1.1046 1.1007 1.0992 1.0891 1.0886 1.0937 1.0950 1.0446 1.1041 0.0009 0.0019 0.0047 0.0024 0.0138 0.0132 0.0071 0.0210 0.0185 0.0506 0.0295 0.0330 0.0519 0.0690 0.0345 0.1183 0.0538 0.2363 0.0651 0.2215 0.5069 0.2434 0.2816 0.4489 0.3974 0.4981 0.3462 0.8598 1.6022 0.9987 0.3265 0.3364 0.3650 1.8352 0.4119 0.4806 0.6598 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