Gaussian 09 GINC-KIMIK2077 CBGUSER 000066182 EM64L-G09RevD.01 31-May-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 192.17119999999994 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,1,2,7,9,8,10,3,4,5,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:34CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1;s1;s2;s2;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10256.inp" -scrdir="/scratch/" chk=000066182.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 000066182 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 3 17 18 4 19 20 5 21 22 6 23 24 7 9 8 10 11 25 12 26 13 27 14 28 15 29 16 30 15 31 16 32 33 34 1.5344 1.5334 1.0974 1.0976 1.5334 1.0974 1.0974 1.5084 1.098 1.0981 1.5082 1.098 1.098 1.3867 1.3865 1.3867 1.3866 1.3949 1.0863 1.3949 1.0863 1.3949 1.0863 1.3949 1.0863 1.3946 1.0861 1.3947 1.0861 1.3949 1.0862 1.3949 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 17 1 1 1 4 4 19 1 1 1 5 5 21 2 2 2 6 6 23 3 3 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 16 3 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 9 9 8 10 10 11 25 25 12 26 26 13 27 27 14 28 28 15 29 29 16 30 30 15 31 31 16 32 32 13 33 33 14 34 34 112.8676 109.3567 108.9709 109.4512 109.5069 106.4853 112.8762 109.205 109.1191 109.4645 109.4903 106.4828 113.6881 109.5686 109.5712 109.3501 109.023 105.2996 113.6803 109.56 109.5686 109.1698 109.2169 105.3064 119.3909 119.4059 121.2032 119.3895 119.4147 121.1957 119.3951 121.1464 119.4583 119.3987 121.1373 119.4638 119.3934 121.1383 119.4681 119.3933 121.1363 119.4702 120.0027 120.0018 119.9955 120.0043 120.0009 119.9948 120.0001 120.0103 119.9896 120.0046 119.9982 119.9972 120.0054 119.9978 119.9968 120.0033 119.9997 119.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 17 17 17 18 18 18 2 2 2 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 21 21 22 22 2 2 23 23 24 24 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 7 9 7 9 7 9 8 10 8 10 8 10 11 25 11 25 13 27 13 27 12 26 12 26 14 28 14 28 15 29 15 29 16 30 16 30 15 31 15 31 16 32 16 32 13 33 13 33 14 34 14 34 11 33 11 33 12 34 12 34 179.9227 -58.0749 57.9487 57.8345 179.8369 -64.1395 -58.1935 63.8089 179.8325 176.6171 -60.7023 54.3589 -61.3478 61.3327 176.394 55.0358 177.7164 -67.2223 -179.5595 -57.1249 57.9383 58.5842 -178.9812 -63.918 -57.7947 64.64 179.7032 -89.9727 89.9973 147.2267 -32.8033 32.5878 -147.4422 -89.979 89.9984 147.3714 -32.6512 32.7168 -147.3058 179.981 0.1202 0.0115 -179.8492 -179.9808 -0.1101 -0.0114 179.8593 179.995 0.1179 0.018 -179.8591 -179.9859 -0.1163 -0.0089 179.8607 -0.0051 -179.961 179.858 -0.0979 -0.0172 -179.9642 179.862 -0.0851 0.0048 179.9569 -179.8681 0.084 -0.001 179.9642 -179.8728 0.0923 -0.0013 -179.9762 179.9546 -0.0202 0.0076 -179.9704 179.9546 -0.0234 0.0015 179.9763 -179.9507 0.0242 0.0016 179.9796 -179.9636 0.0144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7473 LenP2D= 24363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.03D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00317 0.00325 0.00651 0.00657 0.01600 0.01610 0.02110 0.02156 0.02156 0.02157 0.02158 0.02158 0.02158 0.02170 0.02179 0.02179 0.02207 0.02210 0.02215 0.02216 0.02240 0.02252 0.03474 0.03485 0.04110 0.04112 0.04747 0.04789 0.05375 0.05472 0.07434 0.08329 0.08966 0.09283 0.12204 0.12206 0.12817 0.12826 0.15468 0.15984 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16042 0.20959 0.21658 0.21899 0.21951 0.21992 0.22000 0.22001 0.22073 0.22503 0.23466 0.24876 0.24980 0.27757 0.29099 0.29140 0.31521 0.32624 0.33892 0.33904 0.33907 0.33911 0.33957 0.33971 0.34009 0.34380 0.35036 0.35242 0.35243 0.35245 0.35261 0.35268 0.35270 0.35271 0.35276 0.35545 0.42318 0.42323 0.42636 0.42994 0.45902 0.46479 0.46494 0.46495 0.47305 0.47698 0.47705 0.50623 RFO step: Lambda=-9.42624918D-08. 1 2 3 0.00291706 0.00000306 0.00000000 0.00000179 0.00000051 0.00000051 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 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 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 2.91734 2.93835 2.09569 2.09566 2.93835 2.09567 2.09569 2.87549 2.09355 2.09355 2.87550 2.09354 2.09355 2.68235 2.68226 2.68232 2.68229 2.67045 2.07421 2.67047 2.07421 2.67049 2.07420 2.67047 2.07420 2.67278 2.07151 2.67276 2.07151 2.67273 2.07153 2.67275 2.07152 2.07089 2.07089 1.96624 1.91614 1.91600 1.90385 1.90373 1.85446 1.96629 1.91599 1.91614 1.90371 1.90382 1.85446 1.96312 1.89355 1.89346 1.92307 1.92299 1.86465 1.96304 1.89349 1.89352 1.92310 1.92303 1.86466 2.10919 2.10945 2.06387 2.10926 2.10938 2.06388 2.11204 2.08174 2.08939 2.11201 2.08179 2.08938 2.11192 2.08192 2.08933 2.11195 2.08187 2.08935 2.09665 2.09268 2.09384 2.09669 2.09267 2.09381 2.09679 2.09265 2.09373 2.09675 2.09267 2.09375 2.08508 2.09910 2.09899 2.08509 2.09907 2.09902 3.13858 -1.01937 1.01311 1.01310 3.13833 -1.11238 -1.01938 1.10585 3.13833 3.14017 -1.01113 1.00843 -1.01058 1.12131 3.14087 1.00801 3.13990 -1.12372 3.13935 -1.01200 1.00758 1.00718 3.13901 -1.12460 -1.01140 1.12044 3.14001 -1.54995 1.55163 2.61814 -0.56347 0.56498 -2.61663 -1.55148 1.55003 2.61671 -0.56496 0.56350 -2.61818 3.09861 -0.04853 -0.00399 3.13205 -3.09862 0.04850 0.00397 -3.13209 3.09851 -0.04863 -0.00402 3.13202 -3.09851 0.04862 0.00402 -3.13203 0.00099 3.13763 -3.13503 0.00161 0.00098 3.13764 -3.13504 0.00163 -0.00095 -3.13765 3.13508 -0.00162 -0.00098 -3.13766 3.13505 -0.00163 0.00212 3.13837 -3.13452 0.00174 0.00215 3.13841 -3.13451 0.00174 -0.00214 -3.13839 3.13456 -0.00170 -0.00215 -3.13841 3.13453 -0.00173 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00005 -0.00002 0.00005 -0.00002 0.00005 -0.00002 0.00005 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00031 -0.00012 -0.00007 0.00030 -0.00011 -0.00008 0.00000 -0.00009 -0.00009 0.00000 -0.00009 -0.00009 -0.00005 -0.00002 -0.00003 -0.00003 0.00010 -0.00009 0.00010 -0.00009 0.00010 -0.00009 0.00010 -0.00009 0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00003 0.00001 -0.00003 -0.00005 -0.00005 0.00015 0.00002 0.00001 -0.00015 -0.00012 0.00009 0.00013 0.00007 -0.00003 -0.00015 -0.00012 0.00010 -0.00011 -0.00013 -0.00009 0.00031 0.00024 -0.00024 -0.00008 -0.00011 -0.00013 0.00026 0.00028 -0.00024 -0.00001 -0.00013 0.00014 -0.00003 -0.00010 0.00014 -0.00011 0.00013 -0.00001 -0.00011 0.00012 -0.00002 -0.00007 0.00009 -0.00002 -0.00007 0.00009 -0.00002 0.00005 0.00003 -0.00008 0.00004 0.00004 -0.00008 -0.00001 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00111 0.00105 0.00121 0.00120 0.00114 0.00129 0.00106 0.00100 0.00116 0.00058 0.00081 0.00041 0.00060 0.00083 0.00042 0.00056 0.00079 0.00038 0.00058 0.00078 0.00037 0.00051 0.00071 0.00030 0.00054 0.00074 0.00033 0.00013 0.00031 0.00015 0.00033 0.00012 0.00030 -0.00005 0.00018 -0.00004 0.00019 -0.00008 0.00015 0.00010 0.00010 -0.00007 -0.00007 -0.00010 -0.00008 0.00008 0.00010 0.00017 0.00017 -0.00005 -0.00006 -0.00016 -0.00013 0.00006 0.00009 0.00007 0.00005 0.00007 0.00005 0.00006 0.00003 0.00006 0.00003 -0.00008 0.00000 -0.00010 -0.00002 -0.00008 -0.00002 -0.00011 -0.00004 -0.00007 0.00018 -0.00005 0.00020 -0.00007 0.00019 -0.00004 0.00022 0.00007 -0.00018 0.00000 -0.00026 0.00008 -0.00018 0.00002 -0.00024 0.00004 -0.00001 0.00006 0.00005 0.00000 0.00007 0.00003 0.00002 0.00007 0.00009 0.00001 0.00008 0.00009 -0.00005 -0.00003 -0.00005 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00004 -0.00002 0.00004 -0.00001 0.00003 -0.00002 0.00003 0.00005 0.00005 -0.00008 0.00017 0.00025 -0.00022 -0.00015 0.00004 -0.00011 0.00023 0.00019 -0.00011 -0.00023 0.00003 -0.00007 -0.00004 -0.00004 -0.00004 0.00008 0.00012 -0.00004 -0.00002 -0.00004 -0.00002 0.00002 0.00011 -0.00002 -0.00005 0.00007 -0.00001 -0.00006 0.00007 -0.00005 0.00010 -0.00005 -0.00005 0.00009 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0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00010 -0.00004 -0.00008 -0.00006 0.00013 -0.00008 0.00012 -0.00008 0.00012 -0.00008 0.00012 -0.00008 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00007 0.00019 0.00026 -0.00038 -0.00028 0.00014 0.00002 0.00030 0.00016 -0.00027 -0.00035 0.00014 -0.00018 -0.00017 -0.00013 0.00027 0.00032 -0.00013 -0.00012 -0.00014 -0.00017 0.00024 0.00030 -0.00013 -0.00003 -0.00017 0.00021 -0.00004 -0.00016 0.00021 -0.00016 0.00023 -0.00006 -0.00016 0.00021 -0.00006 -0.00009 0.00012 -0.00003 -0.00009 0.00014 -0.00005 0.00004 0.00007 -0.00011 0.00003 0.00007 -0.00011 -0.00005 0.00009 -0.00004 -0.00004 0.00008 -0.00004 0.00005 -0.00006 0.00001 0.00005 -0.00005 0.00000 0.00221 0.00210 0.00253 0.00251 0.00240 0.00283 0.00208 0.00197 0.00241 0.00101 0.00112 0.00081 0.00103 0.00114 0.00083 0.00084 0.00094 0.00063 0.00150 0.00163 0.00132 0.00129 0.00143 0.00111 0.00147 0.00160 0.00128 0.00041 0.00055 0.00057 0.00070 0.00036 0.00049 -0.00017 0.00001 -0.00008 0.00010 -0.00025 -0.00007 0.00005 0.00016 -0.00007 0.00004 -0.00006 -0.00016 0.00007 -0.00004 0.00014 0.00025 -0.00003 0.00008 -0.00013 -0.00024 0.00004 -0.00007 -0.00007 0.00003 -0.00018 -0.00007 -0.00009 0.00001 -0.00021 -0.00010 0.00007 -0.00001 0.00018 0.00010 0.00006 -0.00001 0.00017 0.00010 0.00021 0.00011 0.00011 0.00001 0.00020 0.00010 0.00009 0.00000 -0.00021 -0.00011 -0.00013 -0.00003 -0.00018 -0.00009 -0.00011 -0.00002 2.91719 2.93865 2.09563 2.09563 2.93865 2.09563 2.09564 2.87551 2.09353 2.09355 2.87551 2.09354 2.09354 2.68225 2.68222 2.68224 2.68223 2.67058 2.07413 2.67059 2.07413 2.67061 2.07412 2.67059 2.07413 2.67276 2.07152 2.67275 2.07152 2.67274 2.07152 2.67275 2.07152 2.07088 2.07088 1.96631 1.91634 1.91625 1.90347 1.90345 1.85460 1.96631 1.91629 1.91630 1.90345 1.90347 1.85460 1.96294 1.89338 1.89333 1.92334 1.92332 1.86452 1.96292 1.89336 1.89335 1.92334 1.92333 1.86453 2.10916 2.10927 2.06408 2.10922 2.10922 2.06408 2.11188 2.08197 2.08932 2.11185 2.08200 2.08932 2.11183 2.08204 2.08930 2.11186 2.08201 2.08930 2.09669 2.09275 2.09373 2.09672 2.09275 2.09371 2.09674 2.09275 2.09369 2.09671 2.09275 2.09371 2.08513 2.09904 2.09900 2.08513 2.09902 2.09902 3.14079 -1.01727 1.01564 1.01561 3.14073 -1.10955 -1.01730 1.10783 3.14074 3.14118 -1.01001 1.00924 -1.00955 1.12245 -3.14149 1.00885 3.14084 -1.12309 3.14085 -1.01036 1.00890 1.00847 3.14044 -1.12349 -1.00993 1.12204 3.14130 -1.54954 1.55218 2.61870 -0.56277 0.56534 -2.61614 -1.55165 1.55004 2.61663 -0.56486 0.56325 -2.61824 3.09866 -0.04838 -0.00406 3.13209 -3.09868 0.04834 0.00404 -3.13213 3.09866 -0.04838 -0.00405 3.13211 -3.09864 0.04838 0.00407 -3.13210 0.00092 3.13766 -3.13520 0.00153 0.00088 3.13765 -3.13525 0.00152 -0.00088 -3.13766 3.13526 -0.00152 -0.00092 -3.13767 3.13522 -0.00153 0.00233 3.13849 -3.13441 0.00175 0.00235 3.13851 -3.13442 0.00174 -0.00235 -3.13851 3.13443 -0.00173 -0.00233 -3.13849 3.13442 -0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000014 0.009312 0.002917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.177592e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 3 17 18 4 19 20 5 21 22 6 23 24 7 9 8 10 11 25 12 26 13 27 14 28 15 29 16 30 15 31 16 32 33 34 1.5438 1.5549 1.109 1.109 1.5549 1.109 1.109 1.5216 1.1079 1.1079 1.5217 1.1079 1.1079 1.4194 1.4194 1.4194 1.4194 1.4131 1.0976 1.4132 1.0976 1.4132 1.0976 1.4132 1.0976 1.4144 1.0962 1.4144 1.0962 1.4144 1.0962 1.4144 1.0962 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 17 1 1 1 4 4 19 1 1 1 5 5 21 2 2 2 6 6 23 3 3 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 16 3 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 9 9 8 10 10 11 25 25 12 26 26 13 27 27 14 28 28 15 29 29 16 30 30 15 31 31 16 32 32 13 33 33 14 34 34 112.6573 109.787 109.7785 109.0827 109.0755 106.2527 112.6602 109.7783 109.7865 109.0747 109.0809 106.253 112.4784 108.4925 108.4871 110.1836 110.1794 106.8365 112.4741 108.4891 108.4907 110.1853 110.1813 106.8372 120.8479 120.8625 118.2513 120.8517 120.8583 118.2515 121.0111 119.2751 119.713 121.0091 119.2776 119.7126 121.0041 119.2854 119.7098 121.0058 119.2826 119.7109 120.1294 119.9017 119.9683 120.1314 119.9013 119.9667 120.1371 119.9003 119.962 120.1351 119.9012 119.9632 119.4665 120.2693 120.2635 119.4666 120.2679 120.2648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 17 17 17 18 18 18 2 2 2 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 21 21 22 22 2 2 23 23 24 24 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 7 9 7 9 7 9 8 10 8 10 8 10 11 25 11 25 13 27 13 27 12 26 12 26 14 28 14 28 15 29 15 29 16 30 16 30 15 31 15 31 16 32 16 32 13 33 13 33 14 34 14 34 11 33 11 33 12 34 12 179.8276 -58.4054 58.0469 58.0461 179.8131 -63.7347 -58.4062 63.3608 179.813 179.9182 -57.9334 57.7788 -57.9023 64.2462 -180.0416 57.7547 179.9031 -64.3847 179.8715 -57.9831 57.7301 57.7069 179.8523 -64.4346 -57.949 64.1964 179.9096 -88.8056 88.9018 150.0082 -32.2844 32.3708 -149.9217 -88.8933 88.8102 149.9266 -32.37 32.2862 -150.0104 177.5373 -2.7807 -0.2287 179.4533 -177.538 2.7789 0.2276 -179.4554 177.5317 -2.7864 -0.2303 179.4517 -177.5314 2.786 0.2304 -179.4522 0.0568 179.7729 -179.6239 0.0922 0.056 179.7738 -179.6246 0.0932 -0.0546 -179.7743 179.6271 -0.0925 -0.0562 -179.7748 179.6251 -0.0934 0.1213 179.8155 -179.5946 0.0996 0.1233 179.8175 -179.5943 0.0999 -0.1224 -179.8166 179.5971 -0.0971 -0.1232 -179.8174 179.5952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.17119999999994 AuxInfo=1/0/N:15,16,11,13,12,14,1,2,7,9,8,10,3,4,5,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:34CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1;s1;s2;s2;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.534363 0.000000 1.533369 2.556180 0.000000 2.556295 1.533353 3.926425 0.000000 2.546553 3.910157 1.508393 5.102106 0.000000 3.910872 2.546300 5.102363 1.508240 6.418239 0.000000 3.361203 4.688881 2.500229 5.793928 1.386678 7.114154 0.000000 4.714035 3.361021 5.814000 2.500128 7.130340 1.386736 7.623256 0.000000 3.361512 4.731969 2.500293 5.828221 1.386528 7.166099 2.416094 8.052419 0.000000 4.708928 3.361455 5.809216 2.500364 7.150532 1.386637 8.024221 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0.91373 0.93992 0.77049 0.03698 0.10420 0.22238 1.17438 0.81410 0.75611 0.50478 0.91395 0.93966 0.77052 0.03904 0.10187 0.22286 1.17438 0.81410 0.75609 0.50512 0.91464 0.93860 0.77069 0.04617 0.09287 0.22497 1.17438 0.81410 0.75611 0.50490 0.91440 0.93893 0.77065 0.04408 0.09522 0.22447 1.17437 0.81415 0.75461 0.51481 0.92721 0.91844 0.78248 0.15720 -0.03025 0.23598 1.17437 0.81415 0.75461 0.51482 0.92722 0.91844 0.78248 0.15726 -0.03037 0.23604 0.51855 0.26893 0.51843 0.26836 0.51853 0.26871 0.51852 0.26837 0.51793 0.27223 0.51780 0.27456 0.51788 0.27332 0.51786 0.27346 0.52112 0.23642 0.52114 0.23656 0.52116 0.23664 0.52115 0.23652 0.52134 0.25058 0.52134 0.25058 0.52130 0.25065 0.52133 0.25062 0.52072 0.24793 0.52073 0.24791 -0.0003 -0.0165 -0.0006 0.0165 -93.7917 -85.7139 -101.5950 -0.0023 4.5040 0.0202 -0.0915 7.9863 -7.8948 -0.0023 4.5040 0.0202 -0.0095 0.5493 -0.0035 -0.0012 0.5196 0.0029 -0.0013 -0.0274 0.0016 -0.6697 -8623.7756 -572.0303 -272.2512 -0.8589 315.0989 -0.1688 0.1231 -23.0805 -0.2127 -1472.3695 -1748.8663 -156.4066 0.4964 4.7111 0.0717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:15,16,11,13,12,14,1,2,7,9,8,10,3,4,5,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:34CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1;s1;s2;s2;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.543788 0.000000 1.554908 2.578840 0.000000 2.578884 1.554908 3.969035 0.000000 2.557806 3.933601 1.521646 5.136682 0.000000 3.933592 2.557746 5.136579 1.521651 6.453488 0.000000 3.400672 4.768379 2.558362 5.869647 1.419438 7.205357 0.000000 4.768674 3.401433 5.870234 2.558402 7.205922 1.419424 7.763660 0.000000 3.401698 4.770245 2.558508 5.869902 1.419393 7.207374 2.436554 8.139622 0.000000 4.769870 3.400763 5.868996 2.558473 7.206691 1.419409 8.138521 2.436558 7.767955 0.000000 4.631992 6.081766 3.860922 7.087506 2.465490 8.484974 1.413143 9.076866 2.819626 9.401744 0.000000 6.081937 4.632473 7.087866 3.860938 8.485347 2.465460 9.076774 1.413150 9.402594 2.819585 10.416176 0.000000 4.632720 6.083218 3.860975 7.087710 2.465383 8.486690 2.819463 9.401312 1.413163 9.081986 2.443136 10.702056 0.000000 6.082861 4.631959 7.086823 3.860959 8.485990 2.465409 9.400257 2.819509 9.081866 1.413153 10.701217 2.443138 10.421884 0.000000 5.144268 6.648354 4.375389 7.629277 2.854403 9.063602 2.450297 9.826425 2.450388 9.829655 1.414375 11.166990 1.414350 11.169832 0.000000 6.648236 5.144102 7.628964 4.375387 9.063389 2.854400 9.825822 2.450321 9.829952 2.450362 11.166539 1.414366 11.170186 1.414360 11.787345 0.000000 1.108993 2.184558 2.185205 2.811508 2.784884 4.228550 3.790266 5.280143 3.169944 4.856424 4.810837 6.577532 4.337588 6.241561 5.041666 6.991755 0.000000 1.108975 2.184434 2.185097 2.814212 2.783609 4.228961 3.167388 4.853257 3.789598 5.282540 4.334937 6.238129 4.809557 6.578521 5.039585 6.990253 1.774287 0.000000 2.184435 1.108980 2.814147 2.185090 4.229168 2.783146 4.853545 3.168172 5.282817 3.787901 6.238532 4.335185 6.578912 4.807925 6.990705 5.038758 3.101686 2.542696 0.000000 2.184548 1.108990 2.811447 2.185178 4.228276 2.785141 5.279847 3.791702 4.856106 3.168845 6.577188 4.812052 6.241200 4.336878 6.991379 5.041980 2.545461 3.101676 1.774292 0.000000 2.176659 2.792692 1.107857 4.241100 2.169339 5.240598 3.418660 6.094117 2.711286 5.724419 4.603337 7.196913 4.103961 6.885801 4.881403 7.550212 2.528464 3.090598 3.126773 2.568260 0.000000 2.176591 2.791385 1.107860 4.242014 2.169287 5.239603 2.711340 5.725678 3.418423 6.089693 4.103915 6.885545 4.603013 7.191878 4.881200 7.547091 3.090633 2.529216 2.569773 3.120369 1.779237 0.000000 2.793090 2.176615 4.241333 1.107856 5.240919 2.169363 6.093606 3.418434 5.725733 2.711624 7.196642 4.603169 6.887075 4.104204 7.550747 4.881438 2.568715 3.127438 3.090562 2.528043 4.415744 4.762878 0.000000 2.791111 2.176637 4.241852 1.107857 5.239603 2.169314 5.724830 2.711072 6.090647 3.418710 6.884989 4.103768 7.192842 4.603270 7.547381 4.881271 3.119855 2.569506 2.529601 3.090644 4.762526 4.420021 1.779242 0.000000 3.472691 4.641512 2.759114 5.717919 2.177921 6.963340 1.097627 7.330068 3.432295 8.019970 2.177013 8.618749 3.917067 9.214189 3.442550 9.485700 4.122019 3.046586 4.497783 5.284396 3.741980 2.505835 6.125103 5.456930 0.000000 4.642168 3.474172 5.719233 2.759228 6.964536 2.177933 7.330647 1.097625 8.021624 3.432315 8.619342 2.177013 9.215733 3.917110 9.486781 3.442560 5.284688 4.497632 3.048780 4.124183 6.126409 5.458712 3.741629 2.505315 6.781313 0.000000 3.474652 4.645117 2.759552 5.718550 2.177985 6.967236 3.432364 8.023962 1.097619 7.336353 3.917221 9.220204 2.176989 8.626793 3.442579 9.493507 3.049671 4.122387 5.289949 4.502825 2.505800 3.741890 5.456446 6.122072 4.340603 8.055215 0.000000 4.644449 3.473089 5.717049 2.759437 6.966038 2.177970 8.022412 3.432348 7.335889 1.097621 9.218958 3.917182 8.626521 2.176994 9.492830 3.442572 4.503048 5.289702 4.120093 3.047302 5.454361 6.120484 2.506343 3.742261 8.053138 4.340601 6.787655 0.000000 5.437947 6.839528 4.734923 7.786876 3.454870 9.167493 2.177865 9.638561 3.915800 10.176047 1.096196 10.978648 3.438043 11.454666 2.179690 11.824806 5.703003 4.979207 6.887860 7.427148 5.552357 4.805589 7.966540 7.462184 2.503659 9.077407 5.013388 10.068443 0.000000 6.839860 5.438760 7.787618 4.734963 9.168204 3.454844 9.638825 2.177869 10.177161 3.915761 10.978956 1.096198 11.455741 3.438037 11.825519 2.179667 7.427509 6.887458 4.980028 5.704677 7.967267 7.463219 5.552114 4.805354 9.077216 2.503652 10.069918 5.013351 11.460598 0.000000 5.439106 6.841891 4.735066 7.787265 3.454781 9.170383 3.915646 10.176850 2.177874 9.645679 3.438012 11.457413 1.096204 10.987016 2.179607 11.831007 4.982250 5.702097 7.429997 6.892167 4.805639 5.552031 7.463953 7.962081 5.013242 10.065915 2.503601 9.086648 4.346208 12.262773 0.000000 6.841363 5.438016 7.785967 4.735032 9.169304 3.454808 10.175488 3.915689 9.645155 2.177873 11.456287 3.438018 10.986658 1.096202 11.830339 2.179626 6.892523 7.429581 5.700013 4.980963 7.462156 7.960631 4.805981 5.552369 10.064106 5.013283 9.086470 2.503625 12.261448 4.346205 11.471486 0.000000 6.200677 7.717949 5.471209 8.646790 3.950268 10.101639 3.444512 10.864597 3.444539 10.868420 2.182648 12.218007 2.182562 12.221408 1.095867 12.848803 6.044740 6.042592 8.068452 8.069417 5.957837 5.957643 8.526691 8.522898 4.348485 10.501188 4.348407 10.508323 2.514339 12.868802 2.514117 12.874594 0.000000 7.717806 6.200491 8.646424 5.471207 10.101368 3.950264 10.863975 3.444521 10.868617 3.444529 12.217525 2.182625 12.221669 2.182585 12.848741 1.095867 8.069814 8.067944 6.041705 6.045055 8.526106 8.522528 5.957882 5.957715 10.500124 4.348469 10.508868 4.348426 12.868077 2.514281 12.875152 2.514167 13.915539 0.000000 2.0779181 0.1435173 0.1383583 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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7437 LenP2D= 24187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.14D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -619.324679746241 -619.443404926197 -0.118725179957 -619.628378913529 -0.184973987332 -619.626861066070 0.001517847459 -619.630466189748 -0.003605123678 -619.630676934926 -0.000210745178 -619.630686116423 -0.000009181497 -619.630411565302 0.000274551121 -619.630411952987 -0.000000387685 -619.630411921150 0.000000031837 -619.630412011373 -0.000000090223 -619.630412013482 -0.000000002109 -619.630412013682 -0.000000000201 -619.630412013725 -0.000000000042 -619.630412014 14 6.171741317548e+02 -3.304486929020e+03 1.134245780258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22855743e-04 -6.48055582e-03 -2.20921285e-04 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004003196 0.000823886 -0.000126685 -0.004001415 -0.000810006 0.000053845 0.000167021 0.000326152 0.006006200 -0.000240735 -0.000211307 -0.005935341 0.032468696 -0.001501307 0.011655773 -0.032319408 -0.000405779 -0.011642029 -0.007616895 0.013632413 -0.003231444 0.007796033 0.013471741 0.003310850 -0.008465993 -0.013232847 -0.003820635 0.008256619 -0.013252362 0.003719297 -0.005283040 0.011931270 -0.002260272 0.005454939 0.011832406 0.002388159 -0.006038222 -0.011314943 -0.002813026 0.005770362 -0.011446820 0.002675271 -0.013276100 0.000171809 -0.004322592 0.013264865 0.000108886 0.004326639 -0.001770352 -0.005684427 -0.004590218 -0.002349928 0.005495744 -0.004566187 0.001810162 0.005757810 0.004445991 0.002343482 -0.005507615 0.004748658 0.002705144 -0.006357352 0.002331704 0.003265920 0.006183038 0.002451740 -0.002917822 -0.006392326 -0.002335850 -0.003077140 0.006201714 -0.002492848 0.004961065 0.004614224 0.002301529 -0.004891802 0.004689256 -0.002261127 0.004690089 -0.004955083 0.002075048 -0.004757537 -0.004907108 -0.002116468 -0.003615679 0.005978439 -0.000898809 0.003681525 0.005919160 0.000949755 -0.003875490 -0.005679972 -0.001154248 0.003843326 -0.005769780 0.001122217 -0.006566921 0.000184701 -0.001912218 0.006582033 0.000106385 0.001917322 0.032468696 0.007361997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -619.640761381880 -619.640804279159 -0.000042897278 -619.640804271775 0.000000007384 -619.640804360581 -0.000000088806 -619.640804394727 -0.000000034146 -619.640804395477 -0.000000000750 -619.640804395507 -0.000000000030 -619.640804395514 -0.000000000007 -619.640804396 8 6.161584162974e+02 -3.279327699044e+03 1.122264035580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.27983 0.51308 0.27989 0.51645 0.25296 0.51646 0.25294 0.51646 0.25294 0.51646 0.25295 0.51641 0.26129 0.51641 0.26130 0.51641 0.26131 0.51641 0.26131 0.51609 0.25748 0.51609 0.25748 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.369200 -0.369182 -0.570256 -0.570277 0.505666 0.505667 -0.414245 -0.414378 -0.414395 -0.414250 -0.229090 -0.229041 -0.229012 -0.229065 -0.244636 -0.244636 0.209365 0.209477 0.209490 0.209353 0.207081 0.207039 0.207093 0.207031 0.230590 0.230601 0.230605 0.230595 0.222300 0.222294 0.222280 0.222286 0.226426 0.226425 0.00000 2.07947933e-07 -2.49832651e-04 6.72005220e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0006 0.0000 0.0006 -94.1985 -85.9476 -102.1125 -0.0121 5.4120 0.0489 -0.1123 8.1386 -8.0263 -0.0121 5.4120 0.0489 -0.0147 1.2433 0.0106 0.0017 0.5633 0.0185 0.0060 0.4794 0.0033 -0.1776 -8786.4981 -584.2091 -294.9203 1.6047 368.9553 2.4914 -0.3054 -22.3920 -0.5419 -1500.7943 -1792.4266 -161.4760 0.7077 5.1480 1.1629 0 -619.6408044 8.372E-9 3.608E-5 -0.0834738,6.0508428,-5.967369,-0.0089965,4.023684,0.0363743 C01 [X(C16H18)] 0.0000002 -0.0002498 0.0000067 @ 0.000093851 -0.000004264 -0.000059730 -0.000093740 0.000006925 0.000060498 -0.000058204 -0.000002669 0.000037649 0.000058678 -0.000004013 -0.000035187 -0.000099602 0.000018229 -0.000065653 0.000098125 0.000006653 0.000062685 0.000114502 0.000002264 0.000047267 -0.000109103 0.000006625 -0.000049571 0.000093841 -0.000011651 0.000045438 -0.000099894 -0.000005933 -0.000045405 -0.000042377 -0.000009471 -0.000000490 0.000041221 -0.000006848 -0.000000677 -0.000042768 -0.000010029 -0.000000469 0.000045408 -0.000006911 0.000001900 0.000010083 0.000007019 -0.000008360 -0.000010452 0.000002635 0.000008442 -0.000026279 0.000000093 0.000028802 -0.000019559 -0.000003218 0.000012694 0.000019003 -0.000003965 -0.000012793 0.000025298 0.000001387 -0.000027358 0.000024298 0.000006901 0.000001666 0.000023113 -0.000005931 0.000007580 -0.000023163 0.000008245 -0.000008725 -0.000021469 -0.000003354 -0.000001908 -0.000021235 -0.000010243 -0.000012191 0.000019846 -0.000010815 0.000013652 -0.000013930 0.000012847 -0.000010233 0.000014975 0.000011772 0.000011236 -0.000011164 -0.000003410 0.000000658 0.000010750 -0.000004000 -0.000000505 -0.000007742 0.000004828 0.000001784 0.000007443 0.000003936 -0.000002159 -0.000001200 0.000003766 0.000003546 0.000001447 0.000002600 -0.000004082 192.17119999999994 AuxInfo=1/0/N:15,16,11,13,12,14,1,2,7,9,8,10,3,4,5,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:34CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1;s1;s2;s2;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000066182 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,1,2,7,9,8,10,3,4,5,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:34CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1;s1;s2;s2;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31788.inp" -scrdir="/scratch/" chk=000066182-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 000066182 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000116 0.000036 0.011508 0.005312 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.427843e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 921.2644483303 196 456 196 57 57 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 34 34 34 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 0 192.17119999999994 AuxInfo=1/0/N:15,16,11,13,12,14,1,2,7,9,8,10,3,4,5,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:34CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1;s1;s2;s2;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.543788 0.000000 1.554908 2.578839 0.000000 2.578884 1.554908 3.969034 0.000000 2.557805 3.933601 1.521646 5.136682 0.000000 3.933592 2.557746 5.136579 1.521651 6.453489 0.000000 3.400672 4.768380 2.558362 5.869648 1.419438 7.205357 0.000000 4.768674 3.401433 5.870234 2.558402 7.205923 1.419424 7.763661 0.000000 3.401698 4.770245 2.558508 5.869902 1.419393 7.207374 2.436554 8.139622 0.000000 4.769871 3.400764 5.868996 2.558473 7.206691 1.419409 8.138521 2.436558 7.767955 0.000000 4.631992 6.081766 3.860922 7.087506 2.465489 8.484974 1.413143 9.076867 2.819626 9.401745 0.000000 6.081937 4.632474 7.087866 3.860938 8.485347 2.465460 9.076774 1.413151 9.402594 2.819585 10.416177 0.000000 4.632720 6.083217 3.860975 7.087710 2.465383 8.486690 2.819464 9.401312 1.413162 9.081986 2.443136 10.702056 0.000000 6.082862 4.631959 7.086824 3.860959 8.485990 2.465409 9.400258 2.819509 9.081867 1.413153 10.701218 2.443139 10.421884 0.000000 5.144267 6.648353 4.375389 7.629276 2.854402 9.063602 2.450297 9.826425 2.450387 9.829654 1.414375 11.166990 1.414350 11.169832 0.000000 6.648236 5.144102 7.628963 4.375387 9.063389 2.854399 9.825822 2.450321 9.829952 2.450362 11.166539 1.414366 11.170186 1.414360 11.787344 0.000000 1.108993 2.184557 2.185205 2.811507 2.784884 4.228550 3.790267 5.280143 3.169944 4.856424 4.810837 6.577532 4.337588 6.241561 5.041665 6.991754 0.000000 1.108976 2.184434 2.185097 2.814212 2.783609 4.228961 3.167388 4.853257 3.789598 5.282541 4.334937 6.238129 4.809557 6.578522 5.039584 6.990253 1.774287 0.000000 2.184435 1.108980 2.814146 2.185090 4.229168 2.783146 4.853546 3.168172 5.282817 3.787901 6.238532 4.335185 6.578913 4.807925 6.990705 5.038757 3.101686 2.542696 0.000000 2.184548 1.108990 2.811447 2.185178 4.228276 2.785141 5.279848 3.791702 4.856106 3.168845 6.577188 4.812052 6.241200 4.336878 6.991379 5.041979 2.545462 3.101676 1.774292 0.000000 2.176659 2.792692 1.107857 4.241099 2.169339 5.240598 3.418659 6.094117 2.711286 5.724419 4.603336 7.196913 4.103960 6.885802 4.881402 7.550212 2.528464 3.090598 3.126773 2.568260 0.000000 2.176591 2.791384 1.107860 4.242014 2.169288 5.239603 2.711340 5.725678 3.418423 6.089693 4.103915 6.885545 4.603013 7.191878 4.881200 7.547090 3.090634 2.529215 2.569773 3.120369 1.779237 0.000000 2.793091 2.176615 4.241333 1.107855 5.240920 2.169363 6.093607 3.418433 5.725734 2.711624 7.196642 4.603169 6.887075 4.104203 7.550748 4.881437 2.568715 3.127439 3.090562 2.528043 4.415744 4.762879 0.000000 2.791112 2.176637 4.241851 1.107858 5.239603 2.169315 5.724830 2.711072 6.090648 3.418710 6.884990 4.103768 7.192842 4.603271 7.547380 4.881271 3.119854 2.569506 2.529601 3.090645 4.762526 4.420021 1.779242 0.000000 3.472690 4.641512 2.759114 5.717919 2.177921 6.963340 1.097627 7.330068 3.432296 8.019970 2.177014 8.618749 3.917068 9.214189 3.442550 9.485699 4.122019 3.046585 4.497783 5.284396 3.741980 2.505835 6.125103 5.456929 0.000000 4.642168 3.474172 5.719233 2.759228 6.964536 2.177933 7.330647 1.097625 8.021623 3.432315 8.619342 2.177013 9.215733 3.917110 9.486780 3.442560 5.284688 4.497632 3.048779 4.124183 6.126408 5.458711 3.741629 2.505314 6.781313 0.000000 3.474651 4.645117 2.759552 5.718549 2.177985 6.967236 3.432364 8.023962 1.097618 7.336353 3.917220 9.220204 2.176988 8.626793 3.442578 9.493506 3.049672 4.122387 5.289949 4.502825 2.505799 3.741890 5.456447 6.122072 4.340603 8.055214 0.000000 4.644450 3.473090 5.717049 2.759438 6.966039 2.177971 8.022413 3.432348 7.335890 1.097621 9.218959 3.917182 8.626521 2.176994 9.492830 3.442572 4.503049 5.289703 4.120093 3.047303 5.454362 6.120485 2.506344 3.742262 8.053138 4.340601 6.787655 0.000000 5.437947 6.839529 4.734923 7.786877 3.454870 9.167494 2.177865 9.638562 3.915800 10.176048 1.096197 10.978649 3.438044 11.454667 2.179690 11.824806 5.703003 4.979207 6.887861 7.427148 5.552357 4.805590 7.966541 7.462184 2.503660 9.077407 5.013388 10.068444 0.000000 6.839860 5.438760 7.787618 4.734963 9.168204 3.454844 9.638826 2.177869 10.177161 3.915760 10.978956 1.096198 11.455741 3.438037 11.825518 2.179666 7.427509 6.887457 4.980027 5.704677 7.967266 7.463219 5.552113 4.805353 9.077216 2.503652 10.069918 5.013350 11.460598 0.000000 5.439105 6.841890 4.735066 7.787264 3.454781 9.170383 3.915646 10.176850 2.177873 9.645678 3.438012 11.457413 1.096204 10.987016 2.179606 11.831006 4.982250 5.702096 7.429997 6.892166 4.805638 5.552031 7.463953 7.962081 5.013242 10.065914 2.503601 9.086648 4.346208 12.262773 0.000000 6.841364 5.438016 7.785967 4.735032 9.169305 3.454807 10.175488 3.915689 9.645155 2.177873 11.456287 3.438018 10.986658 1.096202 11.830338 2.179626 6.892523 7.429582 5.700013 4.980963 7.462156 7.960631 4.805980 5.552369 10.064106 5.013283 9.086470 2.503624 12.261449 4.346204 11.471485 0.000000 6.200677 7.717949 5.471210 8.646790 3.950268 10.101639 3.444512 10.864597 3.444540 10.868420 2.182648 12.218007 2.182563 12.221409 1.095868 12.848803 6.044740 6.042592 8.068452 8.069417 5.957837 5.957643 8.526692 8.522898 4.348485 10.501188 4.348407 10.508323 2.514339 12.868802 2.514117 12.874594 0.000000 7.717806 6.200491 8.646424 5.471207 10.101369 3.950264 10.863975 3.444521 10.868617 3.444529 12.217526 2.182625 12.221669 2.182585 12.848741 1.095868 8.069814 8.067944 6.041705 6.045055 8.526106 8.522528 5.957881 5.957716 10.500124 4.348470 10.508868 4.348426 12.868077 2.514281 12.875152 2.514166 13.915539 0.000000 C16H18 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 0 192.17119999999994 AuxInfo=1/0/N:15,16,11,13,12,14,1,2,7,9,8,10,3,4,5,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:34CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1;s1;s2;s2;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0779180 0.1435173 0.1383583 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= 8778 NPrTT= 44346 LenC2= 7437 LenP2D= 24187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.14D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -619.364098195804 -619.471291466757 -0.107193270953 -619.639659274273 -0.168367807516 -619.639586362082 0.000072912191 -619.640969424408 -0.001383062326 -619.641012382046 -0.000042957638 -619.641028090538 -0.000015708493 -619.640806778091 0.000221312447 -619.640807215736 -0.000000437644 -619.640807189656 0.000000026080 -619.640807294811 -0.000000105156 -619.640807295823 -0.000000001012 -619.640807296019 -0.000000000196 -619.640807296042 -0.000000000023 -619.640807296049 -0.000000000006 -619.640807296 15 6.161584149308e+02 -3.279327708544e+03 1.122264037986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203095. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 3.48D+02 1.01D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 8.44D+01 1.80D+00. 102 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 3.23D-01 8.32D-02. 102 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 4.53D-05 1.08D-03. 56 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 2.02D-08 1.81D-05. 4 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 1.08D-12 9.64D-08. 1 vectors produced by pass 6 Test12= 7.92D-15 1.00D-09 XBig12= 5.39D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 469 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.993 0.004 166.086 28.641 -0.008 96.748 361.075 0.009 352.935 70.915 -0.030 160.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1663.200S 2017-05-31T00:52:35.000+02:00 -9.91037 -9.91036 -9.90269 -9.90268 -9.90265 -9.90265 -9.90138 -9.90137 -9.89992 -9.89992 -9.89990 -9.89990 -9.89640 -9.89640 -9.89291 -9.89283 -0.77403 -0.77277 -0.72764 -0.70124 -0.66909 -0.66909 -0.66898 -0.62894 -0.57835 -0.54126 -0.54104 -0.53205 -0.51405 -0.51297 -0.45585 -0.45194 -0.42674 -0.40819 -0.40480 -0.40375 -0.38740 -0.37704 -0.36984 -0.36887 -0.36808 -0.34834 -0.34733 -0.33593 -0.31284 -0.31182 -0.30995 -0.29636 -0.29569 -0.29287 -0.28795 -0.27921 -0.27740 -0.22159 -0.22133 -0.21569 -0.20974 -0.03396 -0.03388 -0.03359 -0.02988 0.08513 0.08773 0.09224 0.09615 0.10115 0.10192 0.12622 0.12781 0.13339 0.13472 0.13479 0.14064 0.14066 0.15320 0.15419 0.15980 0.17113 0.17460 0.17777 0.18457 0.18540 0.19282 0.19569 0.21979 0.22312 0.22965 0.24000 0.24321 0.24614 0.25636 0.26635 0.26776 0.28386 0.28652 0.29705 0.30117 0.30683 0.30828 0.32400 0.32536 0.32973 0.34014 0.34911 0.34992 0.35030 0.35950 0.36235 0.37457 0.37465 0.37649 0.38279 0.39676 0.40622 0.40712 0.40952 0.41415 0.41651 0.42202 0.43328 0.43626 0.44348 0.44354 0.46718 0.47120 0.47971 0.48969 0.50627 0.51088 0.51212 0.54061 0.56727 0.58623 0.60959 0.61333 0.61787 0.63195 0.63320 0.64326 0.65375 0.65690 0.66590 0.67723 0.74445 0.74920 0.75317 0.77064 0.84285 0.88174 0.90526 0.91786 0.91921 0.92273 0.92587 0.94049 0.94797 1.00632 1.01416 1.01666 1.02913 1.03452 1.05172 1.07414 1.10533 1.10853 1.12792 1.13583 1.15178 1.16769 1.17783 1.22035 1.22743 1.26117 1.28683 1.31386 1.33654 1.37838 1.44658 1.48939 1.52410 22.30687 22.36078 22.51437 22.54251 22.55720 22.55735 22.57225 22.63131 22.65193 22.67739 22.67833 22.67906 22.68325 22.68766 22.78034 22.78220 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.369195 -0.369177 -0.570261 -0.570283 0.505663 0.505664 -0.414246 -0.414378 -0.414395 -0.414251 -0.229088 -0.229042 -0.229012 -0.229064 -0.244638 -0.244637 0.209364 0.209475 0.209490 0.209352 0.207083 0.207041 0.207095 0.207032 0.230590 0.230603 0.230607 0.230595 0.222298 0.222295 0.222281 0.222285 0.226426 0.226426 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 C C C C C C C C C C C C C C C C 0.049644 0.049664 -0.156138 -0.156156 0.505663 0.505664 -0.183655 -0.183775 -0.183788 -0.183656 -0.006789 -0.006747 -0.006731 -0.006778 -0.018212 -0.018212 0.00000 -9.84918203e-07 -2.53194008e-04 -7.28111445e-06 2.33993205e+02 4.42568288e-03 1.66085796e+02 2.86405576e+01 -7.96745569e-03 9.67480615e+01 -13.4945 -4.5552 -0.0006 -0.0005 -0.0002 1.9365 17.7698 26.0477 29.7252 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7692 26.0475 26.3103 39.1635 77.3907 94.8562 108.7601 189.5616 202.5168 329.5257 332.2260 337.5764 338.3319 402.3959 402.4458 494.2662 514.5892 571.2545 592.6694 617.6245 617.6256 705.5495 706.2145 738.5285 758.2199 759.7770 782.0448 809.4319 810.1997 852.5716 853.2910 892.5168 914.0462 919.0425 975.0934 975.1565 989.4381 989.7308 992.6705 992.9450 1002.9869 1025.8505 1026.9912 1031.9081 1043.2996 1061.1179 1062.7240 1099.6568 1120.3458 1171.2449 1171.3061 1186.1337 1186.3060 1216.4940 1216.6830 1230.7252 1234.4692 1280.7585 1283.0193 1293.7950 1326.1832 1327.1832 1329.8023 1344.6597 1382.1567 1382.1688 1440.2317 1440.2586 1464.9909 1466.6531 1478.2247 1482.6316 1483.1090 1488.2207 1592.3142 1592.3432 1614.1741 1614.8296 2964.2523 2968.2105 2977.7091 2982.1592 3003.6125 3019.0518 3038.3673 3053.3590 3112.6011 3112.6742 3112.6884 3112.7279 3129.9846 3130.0056 3141.4235 3141.4807 3160.7380 3160.8327 3.9465 3.7691 3.0243 4.5060 5.1539 2.4199 1.8759 4.1498 4.9865 2.2918 3.6092 2.3627 3.7971 2.8218 2.8216 3.6129 2.9751 5.2984 3.8011 6.3548 6.3549 1.7725 1.7099 1.0765 2.1687 1.8351 1.2086 3.2845 4.3148 1.2479 1.2467 1.3655 1.4341 1.4773 1.3867 1.3864 5.9956 6.2834 1.3761 1.3119 3.8922 2.2060 2.1541 1.6121 5.5488 2.5465 1.4612 1.4368 1.1695 1.0523 1.0517 1.1154 1.1160 2.3844 2.2379 1.3581 1.4101 1.2258 1.0628 1.4564 1.2601 1.2469 1.4153 1.5331 7.7471 7.9380 2.1838 2.1782 1.0775 1.1063 1.1272 2.2845 2.2240 1.1063 6.0410 6.0307 6.2049 6.1997 1.0590 1.0589 1.0596 1.0588 1.0986 1.1018 1.1045 1.1049 1.0879 1.0869 1.0867 1.0861 1.0906 1.0906 1.0958 1.0958 1.1014 1.1014 0.0007 0.0015 0.0012 0.0041 0.0182 0.0128 0.0131 0.0879 0.1205 0.1466 0.2347 0.1586 0.2561 0.2692 0.2693 0.5200 0.4642 1.0187 0.7867 1.4282 1.4283 0.5199 0.5024 0.3459 0.7346 0.6241 0.4355 1.2679 1.6688 0.5344 0.5348 0.6409 0.7059 0.7352 0.7768 0.7767 3.4583 3.6264 0.7990 0.7621 2.3069 1.3678 1.3386 1.0114 3.5585 1.6894 0.9723 1.0236 0.8648 0.8506 0.8501 0.9246 0.9253 2.0790 1.9519 1.2120 1.2661 1.1847 1.0308 1.4363 1.3058 1.2940 1.4746 1.6333 8.7198 8.9348 2.6689 2.6621 1.3625 1.4022 1.4512 2.9587 2.8822 1.4436 9.0244 9.0093 9.5254 9.5253 5.4825 5.4968 5.5355 5.5479 5.8396 5.9168 6.0075 6.0690 6.2099 6.2045 6.2032 6.2003 6.2952 6.2953 6.3712 6.3715 6.4832 6.4835 0.0201 0.0048 0.0000 0.0191 0.0000 0.1337 0.0001 3.0356 0.0000 0.2280 0.0000 0.0006 0.0715 0.0001 0.0000 20.8669 0.0001 0.0000 18.6482 0.0205 0.1086 0.0004 109.5165 4.3482 79.4696 0.0004 0.0008 12.2920 0.0005 0.0005 0.0000 0.1171 0.0000 4.9537 0.0000 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