Gaussian 09 GINC-KIMIK2019 CBGUSER 000141947 EM64L-G09RevD.01 14-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 204.18189999999993 0 1 AuxInfo=1/0/N:17,15,16,5,14,3,13,11,12,6,10,2,9,8,7,1,4/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,17.3/rA:35CCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s5;s4s6;s1;s4;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s1;s2;s2;s3;s3;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9079.inp" -scrdir="/scratch/" chk=000141947.chk nprocshared=4 mem=7GB #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 000141947 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 2 4 8 18 3 19 20 5 21 22 7 9 6 23 24 7 25 26 10 11 12 13 27 14 28 15 29 16 30 14 31 32 17 33 17 34 35 1.5501 1.528 1.5316 1.1018 1.5287 1.099 1.0977 1.5243 1.0977 1.0946 1.41 1.4103 1.5244 1.097 1.0975 1.5085 1.0979 1.0958 1.4078 1.3937 1.3936 1.394 1.0879 1.3938 1.0879 1.3949 1.085 1.395 1.0848 1.3881 1.0859 1.0859 1.3948 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 4 4 8 1 1 1 3 3 19 2 2 2 5 5 21 1 1 7 3 3 3 6 6 23 5 5 5 7 7 25 4 4 6 1 1 11 4 4 13 7 7 14 8 8 15 8 8 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 17 17 17 4 8 18 8 18 18 3 19 20 19 20 20 5 21 22 21 22 22 7 9 9 6 23 24 23 24 24 7 25 26 25 26 26 6 10 10 11 12 12 13 27 27 14 28 28 15 29 29 16 30 30 14 31 31 13 32 32 17 33 33 17 34 34 16 35 35 110.2471 116.3785 103.7318 116.0337 105.9192 102.8565 116.6769 109.3125 109.006 108.689 107.6507 104.8523 114.5878 107.6751 111.277 107.6658 109.5084 105.6605 123.3009 117.9556 118.7415 113.5272 110.1211 107.4279 110.7929 108.1326 106.5192 113.1285 107.629 111.3043 109.1555 110.0182 105.2536 122.6602 119.1255 118.21 119.9158 119.9158 120.1684 121.3172 120.3616 118.321 121.2237 120.3215 118.4548 119.9194 122.5303 117.5435 119.9168 122.1553 117.9159 119.7966 120.0469 120.1565 119.7952 120.0514 120.1534 119.9986 120.034 119.9671 119.9965 120.0279 119.975 120.0004 120.0072 119.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 18 18 18 2 2 8 8 18 18 2 2 4 4 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 1 1 9 9 1 1 7 7 3 3 3 23 23 23 24 24 24 5 5 25 25 26 26 4 4 6 6 1 1 12 12 1 1 11 11 4 4 27 27 7 7 28 28 8 8 29 29 8 8 30 30 9 9 31 31 11 11 33 33 12 12 34 34 1 1 1 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 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 14 14 14 14 17 17 17 17 17 17 17 17 3 19 20 3 19 20 3 19 20 7 9 7 9 7 9 11 12 11 12 11 12 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 6 10 6 10 13 27 13 27 7 25 26 7 25 26 7 25 26 4 10 4 10 4 10 14 28 14 28 15 29 15 29 16 30 16 30 14 31 14 31 13 32 13 32 17 33 17 33 17 34 17 34 10 32 10 32 16 35 16 35 15 35 15 35 78.2009 -45.5829 -159.6609 -56.6373 179.5788 65.5008 -168.7771 67.4391 -46.639 -60.3437 120.1698 74.6648 -104.8217 -171.955 8.5585 149.9801 -29.997 17.7463 -162.2308 -97.3782 82.6447 -67.2729 172.9866 57.6378 56.8299 -62.9106 -178.2594 169.8839 50.1435 -65.2053 65.3933 -59.486 -175.1058 -174.8611 60.2596 -55.3602 -60.4436 174.6771 59.0574 -0.3226 -179.5594 179.16 -0.0768 179.6854 -0.194 0.1749 -179.7044 -79.7249 159.6031 44.7542 44.7925 -75.8795 169.2715 161.1769 40.5048 -74.3441 64.3804 -116.3761 -175.8184 3.4251 -60.7957 118.4478 -0.0803 179.8961 -179.3512 0.6252 -179.9764 0.9921 0.0007 -179.0309 179.9884 -1.3 0.0114 178.723 -0.1144 179.9774 179.7673 -0.1409 0.1432 -179.9651 -179.8336 0.0581 -0.0096 -179.7819 179.0695 -0.7027 -0.0145 179.7036 -178.7801 0.938 -0.0455 -179.937 179.8626 -0.029 0.0065 -179.8815 179.7789 -0.1091 0.0056 179.8936 -179.7126 0.1754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 9006 LenP2D= 30319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.09D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00419 0.00586 0.00657 0.00881 0.01114 0.01310 0.01537 0.01562 0.02042 0.02063 0.02075 0.02115 0.02156 0.02157 0.02159 0.02161 0.02166 0.02167 0.02185 0.02191 0.02198 0.02217 0.02642 0.02909 0.03834 0.04541 0.04590 0.04683 0.05035 0.05267 0.05850 0.06287 0.06413 0.07326 0.08446 0.08617 0.08805 0.09028 0.09400 0.11356 0.12452 0.13438 0.15128 0.15394 0.15982 0.16000 0.16000 0.16000 0.16000 0.16002 0.16023 0.16050 0.20078 0.21366 0.21988 0.22001 0.22016 0.22399 0.23124 0.23424 0.24635 0.26539 0.27727 0.28692 0.28995 0.29544 0.29914 0.31174 0.32941 0.33557 0.33798 0.33873 0.33923 0.33947 0.33981 0.34057 0.34130 0.34612 0.34999 0.35054 0.35240 0.35267 0.35271 0.35291 0.35315 0.35337 0.36239 0.39925 0.40988 0.42253 0.42512 0.43707 0.45671 0.45721 0.46213 0.46432 0.46918 0.47127 0.49462 RFO step: Lambda=-5.73095089D-07. 1 2 0.00118861 0.00000058 0.00000062 0.00000050 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 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 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 2.95859 2.89855 2.92192 2.10086 2.92263 2.09420 2.09426 2.91964 2.09528 2.09433 2.70076 2.67904 2.93720 2.09474 2.09473 2.87918 2.09073 2.09525 2.67994 2.68183 2.68569 2.67039 2.07403 2.67005 2.07365 2.67072 2.07012 2.66870 2.07118 2.66695 2.07055 2.07098 2.66990 2.07162 2.67182 2.07171 2.07080 1.96349 1.99056 1.82649 1.99025 1.84076 1.83178 2.04478 1.87327 1.89156 1.90859 1.88809 1.84796 2.01480 1.88431 1.90906 1.89810 1.89567 1.85543 2.14540 2.06454 2.07324 1.98853 1.92220 1.88713 1.90852 1.89053 1.86236 1.99389 1.89886 1.88997 1.89261 1.92451 1.85921 2.13771 2.07213 2.07329 2.11712 2.10799 2.05533 2.12874 2.07095 2.08350 2.12857 2.07051 2.08410 2.11545 2.08223 2.08550 2.11613 2.09264 2.07441 2.08130 2.09768 2.10421 2.08238 2.09754 2.10326 2.10084 2.08739 2.09495 2.09976 2.08846 2.09496 2.07883 2.10270 2.10165 1.33299 -0.82048 -2.80904 -0.96877 -3.12223 1.17239 -2.96062 1.16910 -0.81946 -1.05317 2.08337 1.24874 -1.89791 -3.03402 0.10251 2.57123 -0.65157 0.28248 -2.94032 -1.72323 1.33715 -1.11502 3.04057 1.02863 1.02032 -1.10727 -3.11921 3.02523 0.89764 -1.11430 1.10218 -1.04959 -3.07837 -3.06083 1.07059 -0.95819 -1.04856 3.08286 1.05407 0.00331 3.13369 -3.13320 -0.00282 -3.13271 0.01186 0.00404 -3.13458 -1.37479 2.79114 0.77705 0.78440 -1.33286 2.93624 2.80767 0.69041 -1.32368 1.10689 -2.02348 -3.05558 0.09723 -1.02617 2.12665 0.00007 -3.14082 3.13087 -0.01002 3.07077 -0.06970 0.00802 -3.13244 -3.06988 0.06772 -0.00670 3.13090 -0.00239 3.14046 3.13621 -0.00413 0.00160 -3.14059 -3.14070 0.00030 -0.00420 3.14131 3.13626 -0.00141 0.00154 -3.14146 -3.13610 0.00409 -0.00045 -3.14145 3.13988 -0.00112 -0.00118 -3.14070 3.13647 -0.00305 0.00249 -3.14117 -3.13769 0.00183 -0.00002 -0.00005 -0.00020 0.00006 0.00001 -0.00005 0.00002 -0.00002 0.00003 -0.00005 0.00000 0.00003 0.00002 -0.00007 -0.00001 -0.00007 0.00000 -0.00007 0.00004 -0.00012 -0.00008 0.00001 -0.00003 0.00000 -0.00002 0.00010 -0.00003 0.00005 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 -0.00002 -0.00001 -0.00002 -0.00010 -0.00001 0.00011 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00006 -0.00021 0.00015 -0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00003 -0.00007 0.00009 -0.00003 -0.00008 0.00006 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00004 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00006 0.00002 0.00001 0.00002 0.00002 0.00004 0.00003 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00024 0.00021 -0.00004 0.00012 0.00009 0.00000 0.00010 0.00012 0.00007 -0.00005 -0.00013 0.00009 -0.00027 -0.00001 0.00005 0.00014 0.00008 0.00002 0.00006 -0.00003 -0.00018 0.00003 -0.00001 0.00004 -0.00002 0.00019 -0.00006 0.00020 -0.00002 0.00007 0.00003 0.00002 0.00006 0.00001 0.00000 0.00001 0.00003 0.00003 -0.00005 -0.00001 -0.00001 -0.00016 0.00020 0.00005 0.00006 0.00010 -0.00012 -0.00004 -0.00006 -0.00011 0.00006 0.00021 0.00001 -0.00008 -0.00010 0.00008 -0.00010 0.00002 0.00011 -0.00004 -0.00008 0.00002 0.00008 -0.00010 0.00016 0.00005 0.00032 -0.00012 -0.00025 -0.00018 -0.00003 0.00008 -0.00006 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0.00015 0.00035 0.00044 0.00002 -0.00006 0.00003 -0.00004 -0.00031 -0.00025 -0.00016 -0.00010 0.00029 0.00022 0.00020 0.00014 0.00016 -0.00039 -0.00057 0.00004 -0.00009 -0.00018 -0.00006 -0.00023 0.00001 -0.00015 0.00013 0.00000 0.00037 -0.00021 -0.00009 -0.00030 -0.00010 -0.00024 0.00004 -0.00027 0.00002 -0.00004 -0.00009 -0.00006 -0.00007 0.00000 -0.00001 -0.00008 -0.00005 -0.00017 -0.00006 -0.00006 -0.00011 -0.00007 0.00008 -0.00008 -0.00007 -0.00044 -0.00026 -0.00017 0.00043 0.00055 -0.00004 -0.00036 -0.00021 0.00013 0.00041 0.00011 -0.00005 -0.00018 0.00013 0.00001 0.00000 0.00032 -0.00031 -0.00007 0.00011 -0.00004 -0.00017 -0.00001 0.00022 0.00003 -0.00011 0.00005 -0.00024 -0.00028 -0.00006 0.00018 0.00047 -0.00008 0.00011 -0.00004 -0.00007 0.00017 -0.00053 0.00030 0.00000 0.00013 -0.00013 0.00000 0.00016 -0.00016 -0.00015 0.00007 0.00008 -0.00022 0.00017 0.00005 0.00004 -0.00007 0.00002 0.00003 -0.00006 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00007 -0.00009 0.00004 -0.00002 -0.00002 0.00099 0.00088 0.00098 0.00106 0.00094 0.00104 0.00133 0.00122 0.00132 0.00001 -0.00039 -0.00040 -0.00080 0.00011 -0.00029 -0.00154 -0.00226 -0.00105 -0.00177 -0.00189 -0.00261 -0.00118 -0.00116 -0.00088 -0.00139 -0.00137 -0.00109 -0.00117 -0.00116 -0.00087 0.00041 0.00050 0.00031 0.00046 0.00055 0.00037 0.00027 0.00036 0.00018 -0.00066 -0.00058 -0.00026 -0.00018 0.00053 0.00042 0.00015 0.00004 0.00012 0.00025 0.00053 0.00002 0.00015 0.00042 0.00004 0.00017 0.00044 0.00046 0.00039 0.00008 0.00000 0.00035 0.00027 0.00009 -0.00004 0.00017 0.00003 -0.00020 0.00023 0.00054 0.00097 0.00025 -0.00001 -0.00045 -0.00071 -0.00002 -0.00022 0.00009 -0.00011 0.00004 0.00011 0.00018 0.00025 -0.00002 -0.00041 -0.00046 -0.00084 -0.00015 0.00010 0.00011 0.00035 -0.00008 -0.00015 0.00013 0.00006 -0.00058 0.00032 -0.00020 0.00070 0.00067 -0.00023 0.00042 -0.00048 -0.00009 -0.00017 -0.00061 0.00016 0.00000 -0.00018 0.00004 -0.00011 0.00007 -0.00020 0.00000 0.00009 0.00010 -0.00021 -0.00004 -0.00017 -0.00002 -0.00022 0.00010 -0.00030 -0.00016 -0.00001 -0.00010 -0.00002 -0.00009 0.00019 -0.00007 0.00012 -0.00007 -0.00010 -0.00003 -0.00004 -0.00005 -0.00006 0.00008 -0.00007 -0.00004 -0.00042 -0.00032 -0.00017 0.00042 0.00039 0.00016 -0.00031 -0.00015 0.00023 0.00029 0.00007 -0.00011 -0.00029 0.00020 0.00022 0.00001 0.00024 -0.00041 0.00002 0.00000 -0.00002 -0.00007 -0.00004 0.00014 0.00005 -0.00003 -0.00004 -0.00008 -0.00023 0.00026 0.00006 0.00023 -0.00026 0.00009 0.00004 -0.00013 -0.00006 -0.00054 0.00055 -0.00006 0.00026 -0.00020 -0.00008 0.00030 -0.00022 -0.00029 0.00051 -0.00022 -0.00034 0.00035 -0.00001 0.00007 -0.00006 -0.00001 0.00004 -0.00004 0.00000 -0.00003 0.00013 -0.00010 0.00000 0.00015 -0.00015 0.00010 -0.00006 -0.00004 0.00104 0.00100 0.00109 0.00114 0.00109 0.00118 0.00120 0.00116 0.00125 0.00024 -0.00017 -0.00022 -0.00063 0.00043 0.00001 0.00075 -0.00003 0.00126 0.00048 0.00048 -0.00030 -0.00130 -0.00128 -0.00102 -0.00150 -0.00147 -0.00122 -0.00144 -0.00141 -0.00115 0.00034 0.00035 0.00035 0.00041 0.00042 0.00042 0.00006 0.00008 0.00007 -0.00079 -0.00058 -0.00037 -0.00016 0.00044 0.00032 0.00004 -0.00008 0.00029 0.00043 0.00072 0.00022 0.00036 0.00065 0.00018 0.00032 0.00061 0.00034 0.00013 0.00004 -0.00017 -0.00011 -0.00033 0.00017 0.00007 0.00038 0.00028 0.00009 0.00060 0.00090 0.00140 -0.00006 -0.00061 -0.00084 -0.00139 0.00007 -0.00015 0.00019 -0.00003 -0.00006 0.00009 0.00005 0.00019 -0.00004 -0.00057 -0.00055 -0.00107 -0.00008 0.00024 0.00046 0.00079 -0.00007 -0.00021 0.00016 0.00001 -0.00089 0.00007 -0.00036 0.00061 0.00096 -0.00001 0.00063 -0.00034 2.95850 2.89837 2.92131 2.10102 2.92263 2.09402 2.09430 2.91953 2.09535 2.09413 2.70075 2.67913 2.93730 2.09452 2.09469 2.87901 2.09070 2.09503 2.68005 2.68153 2.68553 2.67039 2.07394 2.67003 2.07356 2.67092 2.07005 2.66882 2.07110 2.66685 2.07052 2.07095 2.66986 2.07156 2.67190 2.07164 2.07075 1.96307 1.99025 1.82632 1.99067 1.84115 1.83194 2.04447 1.87312 1.89178 1.90888 1.88816 1.84785 2.01452 1.88450 1.90928 1.89811 1.89591 1.85502 2.14541 2.06454 2.07322 1.98847 1.92216 1.88727 1.90857 1.89049 1.86231 1.99381 1.89863 1.89023 1.89266 1.92473 1.85895 2.13780 2.07218 2.07316 2.11706 2.10745 2.05588 2.12868 2.07121 2.08329 2.12850 2.07081 2.08388 2.11517 2.08274 2.08528 2.11579 2.09299 2.07440 2.08137 2.09762 2.10420 2.08242 2.09750 2.10327 2.10081 2.08752 2.09485 2.09976 2.08861 2.09482 2.07893 2.10264 2.10161 1.33403 -0.81948 -2.80795 -0.96763 -3.12114 1.17357 -2.95941 1.17026 -0.81821 -1.05292 2.08320 1.24852 -1.89854 -3.03359 0.10253 2.57198 -0.65161 0.28374 -2.93985 -1.72275 1.33685 -1.11633 3.03929 1.02761 1.01882 -1.10874 -3.12043 3.02379 0.89623 -1.11545 1.10252 -1.04923 -3.07802 -3.06042 1.07102 -0.95777 -1.04850 3.08293 1.05415 0.00252 3.13311 -3.13357 -0.00298 -3.13227 0.01218 0.00408 -3.13465 -1.37450 2.79157 0.77777 0.78462 -1.33249 2.93689 2.80785 0.69073 -1.32307 1.10723 -2.02335 -3.05554 0.09706 -1.02628 2.12632 0.00024 -3.14075 3.13125 -0.00975 3.07086 -0.06910 0.00892 -3.13104 -3.06994 0.06711 -0.00754 3.12951 -0.00232 3.14031 3.13640 -0.00416 0.00154 -3.14050 -3.14066 0.00049 -0.00425 3.14075 3.13571 -0.00249 0.00146 -3.14121 -3.13564 0.00488 -0.00052 3.14152 3.14003 -0.00111 -0.00208 -3.14063 3.13610 -0.00245 0.00345 -3.14119 -3.13707 0.00149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000037 0.004841 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.743569e-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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 2 4 8 18 3 19 20 5 21 22 7 9 6 23 24 7 25 26 10 11 12 13 27 14 28 15 29 16 30 14 31 32 17 33 17 34 35 1.5656 1.5338 1.5462 1.1117 1.5466 1.1082 1.1082 1.545 1.1088 1.1083 1.4292 1.4177 1.5543 1.1085 1.1085 1.5236 1.1064 1.1088 1.4182 1.4192 1.4212 1.4131 1.0975 1.4129 1.0973 1.4133 1.0955 1.4122 1.096 1.4113 1.0957 1.0959 1.4129 1.0963 1.4139 1.0963 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 2 4 4 8 1 1 1 3 3 19 2 2 2 5 5 21 1 1 7 3 3 3 6 6 23 5 5 5 7 7 25 4 4 6 1 1 11 4 4 13 7 7 14 8 8 15 8 8 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 17 17 17 4 8 18 8 18 18 3 19 20 19 20 20 5 21 22 21 22 22 7 9 9 6 23 24 23 24 24 7 25 26 25 26 26 6 10 10 11 12 12 13 27 27 14 28 28 15 29 29 16 30 30 14 31 31 13 32 32 17 33 33 17 34 34 16 35 35 112.4996 114.0509 104.6503 114.0331 105.4676 104.9531 117.1573 107.3303 108.3783 109.3542 108.1796 105.8803 115.4397 107.9628 109.3811 108.7531 108.614 106.3081 122.9222 118.2892 118.788 113.9346 110.1342 108.1243 109.3499 108.3193 106.7051 114.2412 108.7966 108.2876 108.4383 110.2662 106.5247 122.4817 118.7246 118.7907 121.3023 120.779 117.7619 121.9675 118.6567 119.3755 121.9583 118.6315 119.4101 121.2064 119.3029 119.4906 121.2453 119.8992 118.8551 119.2497 120.1881 120.5621 119.3115 120.1803 120.5082 120.3694 119.5987 120.0316 120.3074 119.6599 120.0327 119.108 120.476 120.4158 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 4 4 4 8 8 8 18 18 18 2 2 8 8 18 18 2 2 4 4 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 1 1 9 9 1 1 7 7 3 3 3 23 23 23 24 24 24 5 5 25 25 26 26 4 4 6 6 1 1 12 12 1 1 11 11 4 4 27 27 7 7 28 28 8 8 29 29 8 8 30 30 9 9 31 31 11 11 33 33 12 12 34 1 1 1 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 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 14 14 14 14 17 17 17 17 17 17 17 3 19 20 3 19 20 3 19 20 7 9 7 9 7 9 11 12 11 12 11 12 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 6 10 6 10 13 27 13 27 7 25 26 7 25 26 7 25 26 4 10 4 10 4 10 14 28 14 28 15 29 15 29 16 30 16 30 14 31 14 31 13 32 13 32 17 33 17 33 17 34 17 34 10 32 10 32 16 35 16 35 15 35 15 76.3747 -47.01 -160.9462 -55.5062 -178.8909 67.1729 -169.6309 66.9844 -46.9518 -60.3421 119.3682 71.5476 -108.7421 -173.8367 5.8736 147.3208 -37.3324 16.185 -168.4682 -98.7339 76.6129 -63.886 174.2119 58.9364 58.4601 -63.4421 -178.7176 173.3329 51.4307 -63.8448 63.1503 -60.1368 -176.3775 -175.3724 61.3405 -54.9002 -60.0783 176.6346 60.3939 0.1899 179.5472 -179.519 -0.1617 -179.4909 0.6795 0.2316 -179.598 -78.7695 159.9204 44.5216 44.9428 -76.3672 168.2339 160.8676 39.5575 -75.8413 63.4202 -115.9367 -175.0721 5.571 -58.7952 121.848 0.0042 -179.9556 179.3855 -0.5742 175.942 -3.9933 0.4595 -179.4757 -175.8911 3.8802 -0.3838 179.3875 -0.1371 179.9349 179.6913 -0.2367 0.0915 -179.9424 -179.9491 0.017 -0.2409 179.9841 179.6942 -0.0808 0.0883 -179.9923 -179.6853 0.2341 -0.026 180.008 179.9018 -0.0642 -0.0677 -179.949 179.7063 -0.175 0.1427 -179.976 -179.7765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.18189999999993 AuxInfo=1/0/N:17,15,16,5,14,3,13,11,12,6,10,2,9,8,7,1,4/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,17.3/rA:35CCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s5;s4s6;s1;s4;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s1;s2;s2;s3;s3;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.565619 0.000000 2.655842 1.546589 0.000000 1.533844 2.577164 3.339770 0.000000 3.275822 2.613782 1.545008 3.242478 0.000000 3.081044 3.200274 2.598338 2.588949 1.554299 0.000000 2.603475 3.206346 3.322251 1.429179 2.584917 1.523597 0.000000 1.546211 2.610574 3.179056 2.583645 3.873008 3.419872 3.317599 0.000000 2.534486 3.645393 4.649960 1.417688 4.547617 3.869732 2.450273 3.567242 0.000000 3.882804 4.516339 4.625115 2.449881 3.631364 2.532546 1.418166 4.604878 2.793467 0.000000 2.585525 3.868930 4.256035 2.937322 4.562481 3.635957 3.416286 1.419164 3.711300 4.443279 0.000000 2.580625 3.039067 3.423709 3.899315 4.489969 4.374374 4.582962 1.421206 4.882626 5.932289 2.431629 0.000000 3.855870 4.850210 5.661710 2.475486 5.221043 4.377128 2.854604 4.801679 1.413112 2.437314 4.688948 6.175928 0.000000 4.385774 5.206744 5.650857 2.853415 4.844342 3.850980 2.475632 5.228394 2.436703 1.412927 4.999902 6.623597 1.411288 0.000000 3.888850 5.033611 5.247686 4.347123 5.613981 4.688337 4.699330 2.467749 5.067288 5.651223 1.413285 2.813857 5.971631 6.230547 0.000000 3.885212 4.426077 4.597376 5.048292 5.555578 5.283393 5.606897 2.469069 5.979765 6.886164 2.815201 1.412214 7.200185 7.597967 2.436932 0.000000 4.407149 5.268160 5.398705 5.237781 6.053612 5.424176 5.663450 2.862896 6.065547 6.774621 2.452049 2.451237 7.122016 7.437672 1.412852 1.413864 0.000000 1.111726 2.137178 3.532518 2.120885 4.283339 4.150826 3.455443 2.124567 2.511252 4.566559 3.102661 2.931313 3.923145 4.768287 4.323444 4.201095 4.775346 0.000000 2.170929 1.108203 2.180842 2.691959 2.856102 3.560221 3.312107 3.532675 3.492232 4.411526 4.686647 4.096731 4.562734 4.948116 5.952236 5.498338 6.299949 2.474910 0.000000 2.184823 1.108236 2.165558 3.491660 3.536482 4.216707 4.271922 2.902679 4.408518 5.592129 4.301125 2.851939 5.707550 6.208858 5.303077 4.210816 5.276217 2.354138 1.768733 0.000000 3.571107 2.163101 1.108772 4.306076 2.172071 3.536258 4.295697 4.148609 5.531751 5.515308 5.308287 4.154692 6.529043 6.521440 6.240591 5.292310 6.242166 4.287182 2.511610 2.414212 0.000000 2.905523 2.181239 1.108270 3.776249 2.169886 2.833775 3.753344 2.846078 5.143394 5.111047 3.851799 2.789262 6.209319 6.195286 4.601300 3.755873 4.569758 3.815553 3.094797 2.517812 1.774189 0.000000 3.650482 2.880816 2.189710 3.374315 1.108487 2.187765 2.730367 4.582693 4.470200 3.505267 5.304617 5.298013 4.989890 4.583178 6.476846 6.471656 6.996268 4.514582 2.678104 3.837878 2.519838 3.093308 0.000000 4.281044 3.538510 2.163632 4.298391 1.108482 2.174314 3.491679 4.654691 5.616736 4.388757 5.267986 5.086809 6.217751 5.696216 6.146412 5.992298 6.477295 5.310132 3.832425 4.318021 2.446631 2.480596 1.778726 0.000000 4.160636 4.263151 3.508377 3.471527 2.179001 1.106364 2.147481 4.428289 4.596159 2.566224 4.429861 5.369848 4.814312 3.978503 5.350403 6.153615 6.151723 5.210678 4.525507 5.284081 4.311883 3.707851 2.619925 2.368285 0.000000 3.030107 3.346502 2.716329 2.896975 2.174100 1.108759 2.172782 2.841057 4.227085 3.271437 2.908393 3.669559 4.892346 4.506727 3.762812 4.379991 4.426630 4.123714 4.001322 4.202468 3.731162 2.505125 3.083599 2.595954 1.775162 0.000000 2.698949 3.842683 5.097021 2.169509 5.281618 4.753792 3.440616 3.692735 1.097532 3.890988 3.957379 4.859662 2.173252 3.429503 5.237796 5.949466 6.117502 2.203135 3.690988 4.364981 5.911484 5.553342 5.223881 6.375209 5.576485 4.993175 0.000000 4.767932 5.238835 5.055026 3.440053 3.807739 2.703514 2.169492 5.365521 3.890792 1.097327 5.132407 6.625574 3.429960 2.173294 6.216465 7.499493 7.329083 5.552259 5.155154 6.338329 5.881977 5.499131 3.677469 4.322922 2.265714 3.484480 4.988311 0.000000 2.783906 4.188280 4.617531 2.531200 4.614752 3.444028 2.885830 2.176196 3.090137 3.649936 1.095461 3.427410 3.833864 4.074657 2.172949 3.910614 3.439757 3.291891 4.810064 4.813492 5.714040 4.414382 5.215276 5.383108 4.109504 2.936751 3.507610 4.366113 0.000000 2.785637 2.715127 3.157957 4.268583 4.494654 4.742479 5.006851 2.184949 5.253790 6.403068 3.431553 1.096019 6.606052 7.099439 3.909706 2.165536 3.435399 3.007578 3.737714 2.172127 3.637300 2.632939 5.212651 5.069948 5.780132 4.196765 5.155852 7.106873 4.343067 0.000000 4.714961 5.732606 6.663067 3.462785 6.282773 5.472809 3.950234 5.650400 2.180493 3.436435 5.496170 6.995454 1.095689 2.182843 6.717232 7.992376 7.880418 4.577547 5.372472 6.503932 7.494978 7.225729 5.993454 7.290144 5.887398 5.968562 2.502463 4.342749 4.629146 7.414214 0.000000 5.481665 6.267443 6.646907 3.949276 5.717815 4.712916 3.463172 6.292265 3.435909 2.180432 5.967255 7.694024 2.182457 1.095917 7.126515 8.626891 8.386831 5.839434 5.951572 7.279582 7.483366 7.204660 5.381136 6.483398 4.638819 5.398816 4.342259 2.502736 4.984442 8.190087 2.524770 0.000000 4.758711 5.986701 6.160363 4.953193 6.338361 5.226673 5.167638 3.454323 5.528386 5.902677 2.174772 3.910061 6.231958 6.402898 1.096254 3.433687 2.179047 5.180902 6.848303 6.336675 7.186554 5.537514 7.180982 6.831152 5.724633 4.322157 5.752430 6.385363 2.494024 5.005937 6.910658 7.185839 0.000000 4.753717 5.059226 5.151039 6.023474 6.245636 6.155797 6.586410 3.456211 6.967121 7.902280 3.911456 2.174510 8.227670 8.643701 3.433580 1.096302 2.180009 4.998781 6.134791 4.650673 5.669689 4.250164 7.172441 6.582008 7.017138 5.257093 6.877014 8.493873 5.006882 2.483668 9.011494 9.684002 4.344812 0.000000 5.502776 6.332802 6.384884 6.302221 7.018743 6.367005 6.668865 3.958714 7.095252 7.725338 3.446915 3.445752 8.102658 8.388503 2.183443 2.183713 1.095819 5.843404 7.378408 6.293365 7.184933 5.487086 7.998507 7.351881 7.010939 5.323367 7.132412 8.221252 4.345846 4.339336 8.831335 9.297551 2.517283 2.517342 0.000000 0.7412398 0.3656888 0.3079126 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= 203 203 203 203 204 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8997 LenP2D= 30202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.43D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 204 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -657.382172994394 -657.491141080989 -0.108968086595 -657.682596908429 -0.191455827440 -657.681791909883 0.000804998546 -657.687864494911 -0.006072585028 -657.688881235611 -0.001016740700 -657.688908602021 -0.000027366410 -657.688913358162 -0.000004756142 -657.688864950065 0.000048408097 -657.688865528013 -0.000000577948 -657.688865449430 0.000000078583 -657.688865704055 -0.000000254624 -657.688865719166 -0.000000015111 -657.688865719613 -0.000000000447 -657.688865719721 -0.000000000108 -657.688865719721 0.000000000000 -657.688865720 16 6.550008450712e+02 -3.845711994914e+03 1.373329383659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.78563318e-02 -2.18794943e-01 7.23201974e-03 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007898140 -0.000157972 0.009331117 0.008775405 -0.002040762 -0.000292045 -0.002830144 -0.006973387 0.003569934 0.009690869 0.006426142 0.008038684 0.007554792 -0.006446451 -0.003426616 -0.007561981 0.003669578 -0.004637628 -0.000260434 -0.001148228 -0.010477521 -0.028101259 -0.016022419 0.001881433 0.004681731 -0.001828733 0.002996820 -0.000197489 -0.002994110 -0.003204087 -0.000449018 0.011775510 -0.006116827 0.011356599 -0.004638437 0.003592959 -0.004424273 0.009504807 0.010261576 -0.012096201 0.002917367 -0.007808908 0.001789311 0.008083431 -0.004799045 0.008846352 -0.003593837 0.002246121 0.012268688 0.004848619 -0.007095320 -0.003243179 0.003459670 0.006803618 -0.005679997 0.002191021 0.001848182 0.005731937 -0.000595212 0.005047552 0.001449547 -0.007323654 0.003145217 0.006606692 0.003571206 -0.003384945 -0.006531293 0.000096015 0.002403315 0.000149576 -0.005704678 -0.005287894 -0.004287723 0.001927573 -0.004704766 0.009329055 -0.000431340 0.000495287 0.004794149 0.000239585 0.005012694 0.000108771 -0.003615628 -0.005536700 -0.008583817 -0.001001927 0.001222655 -0.003291779 -0.005993254 0.003726049 -0.003172999 0.004814851 0.003873255 -0.006129727 0.002566491 -0.002597123 -0.000204332 0.005535693 -0.003853637 0.006007282 -0.003279233 0.000950527 0.005803030 0.002161704 -0.003223936 0.028101259 0.006257921 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -657.698078696440 -657.698463137186 -0.000384440746 -657.698463189067 -0.000000051881 -657.698464395179 -0.000001206112 -657.698419855386 0.000044539793 -657.698420358191 -0.000000502805 -657.698420219215 0.000000138975 -657.698420503966 -0.000000284751 -657.698420521308 -0.000000017341 -657.698420521587 -0.000000000279 -657.698420521636 -0.000000000049 -657.698420521649 -0.000000000014 -657.698420522 12 6.540639723292e+02 -3.821463121200e+03 1.361750666683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.17429 0.81391 0.71592 0.69863 0.85583 0.87647 0.90297 0.06281 0.09945 0.13205 1.17431 0.81419 0.72271 0.65138 0.92306 0.84160 0.88495 0.20305 0.07616 0.15686 1.17430 0.81424 0.72275 0.63489 0.89199 0.89670 0.86784 0.15164 0.15025 0.07329 1.17439 0.81381 0.75141 0.43040 0.86437 0.83666 0.88017 -0.03447 0.06420 -0.13908 1.17431 0.81423 0.72449 0.62727 0.89478 0.86416 0.89002 0.15833 0.11377 0.12727 1.17424 0.81411 0.71801 0.71882 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0.51372 0.27261 0.51342 0.27992 0.51511 0.28468 0.51617 0.27842 0.51068 0.25902 0.51747 0.24660 0.51715 0.24957 0.51475 0.23011 0.51845 0.25080 0.51630 0.25745 0.51622 0.25911 0.51642 0.25930 0.51672 0.26019 0.51615 0.25669 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.332339 -0.448284 -0.377885 0.358138 -0.388629 -0.596219 0.352754 0.415350 -0.449162 -0.449297 -0.404185 -0.398597 -0.249498 -0.245668 -0.244284 -0.247002 -0.250062 0.216385 0.216177 0.193430 0.192082 0.213678 0.206662 0.200202 0.205418 0.230299 0.235933 0.233276 0.255138 0.230745 0.226248 0.224667 0.224282 0.223085 0.227162 0.00000 2.81405292e-02 -2.27985775e-01 1.97190500e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0715 -0.5795 0.0501 0.5860 -96.2450 -98.6063 -97.7742 -3.0651 1.1827 -1.2719 1.2968 -1.0644 -0.2324 -3.0651 1.1827 -1.2719 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0.000030398 -0.000019693 0.000073735 0.000046295 0.000049114 -0.000010013 0.000010620 -0.000021368 0.000017227 0.000041823 -0.000037138 -0.000018626 -0.000036354 -0.000042923 0.000034335 0.000056409 0.000014151 -0.000024583 -0.000016053 0.000012673 0.000000550 0.000007129 -0.000014790 -0.000001073 -0.000079914 -0.000025084 -0.000020848 -0.000030588 0.000012501 -0.000019203 -0.000025106 0.000031917 0.000033287 0.000056456 0.000054974 0.000008129 0.000023000 0.000026300 0.000014887 0.000008974 -0.000006450 0.000010028 0.000003973 -0.000008658 0.000011743 0.000011552 -0.000028216 -0.000015649 -0.000008253 0.000014063 -0.000034122 -0.000010404 0.000002542 0.000005921 204.18189999999993 AuxInfo=1/0/N:17,15,16,5,14,3,13,11,12,6,10,2,9,8,7,1,4/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,17.3/rA:35CCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s5;s4s6;s1;s4;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s1;s2;s2;s3;s3;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000141947 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.18189999999993 0 1 AuxInfo=1/0/N:17,15,16,5,14,3,13,11,12,6,10,2,9,8,7,1,4/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,17.3/rA:35CCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s5;s4s6;s1;s4;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s1;s2;s2;s3;s3;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9561.inp" -scrdir="/scratch/" chk=000141947-Freq.chk nprocshared=4 mem=7GB #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 000141947 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000228 0.000068 0.024028 0.007178 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.757840e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1147.9500643795 206 480 206 60 60 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 35 35 35 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 0 204.18189999999993 AuxInfo=1/0/N:17,15,16,5,14,3,13,11,12,6,10,2,9,8,7,1,4/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,17.3/rA:35CCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s5;s4s6;s1;s4;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s1;s2;s2;s3;s3;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.565619 0.000000 2.655842 1.546589 0.000000 1.533844 2.577164 3.339769 0.000000 3.275822 2.613781 1.545008 3.242478 0.000000 3.081045 3.200274 2.598339 2.588950 1.554299 0.000000 2.603475 3.206345 3.322251 1.429179 2.584917 1.523597 0.000000 1.546212 2.610575 3.179056 2.583646 3.873009 3.419874 3.317599 0.000000 2.534486 3.645394 4.649960 1.417688 4.547617 3.869733 2.450273 3.567243 0.000000 3.882804 4.516338 4.625115 2.449881 3.631364 2.532546 1.418166 4.604879 2.793467 0.000000 2.585524 3.868930 4.256034 2.937322 4.562482 3.635957 3.416285 1.419164 3.711300 4.443279 0.000000 2.580626 3.039068 3.423709 3.899315 4.489970 4.374375 4.582962 1.421206 4.882626 5.932289 2.431628 0.000000 3.855870 4.850210 5.661710 2.475486 5.221043 4.377128 2.854605 4.801679 1.413112 2.437314 4.688948 6.175929 0.000000 4.385774 5.206744 5.650857 2.853415 4.844342 3.850980 2.475632 5.228395 2.436703 1.412927 4.999902 6.623597 1.411288 0.000000 3.888851 5.033611 5.247686 4.347123 5.613981 4.688337 4.699330 2.467749 5.067288 5.651223 1.413286 2.813857 5.971632 6.230547 0.000000 3.885212 4.426077 4.597375 5.048291 5.555578 5.283393 5.606897 2.469068 5.979765 6.886163 2.815200 1.412213 7.200184 7.597967 2.436932 0.000000 4.407149 5.268160 5.398705 5.237782 6.053613 5.424176 5.663450 2.862895 6.065547 6.774621 2.452049 2.451236 7.122017 7.437672 1.412852 1.413863 0.000000 1.111726 2.137178 3.532517 2.120885 4.283339 4.150827 3.455443 2.124567 2.511252 4.566559 3.102661 2.931314 3.923145 4.768287 4.323445 4.201094 4.775347 0.000000 2.170929 1.108203 2.180842 2.691958 2.856101 3.560221 3.312106 3.532675 3.492233 4.411526 4.686647 4.096732 4.562733 4.948116 5.952236 5.498338 6.299949 2.474911 0.000000 2.184822 1.108236 2.165557 3.491659 3.536481 4.216706 4.271921 2.902679 4.408517 5.592129 4.301125 2.851939 5.707549 6.208858 5.303077 4.210816 5.276217 2.354138 1.768733 0.000000 3.571107 2.163101 1.108772 4.306075 2.172071 3.536258 4.295696 4.148609 5.531750 5.515308 5.308286 4.154692 6.529043 6.521440 6.240591 5.292310 6.242165 4.287181 2.511609 2.414212 0.000000 2.905523 2.181239 1.108270 3.776249 2.169886 2.833775 3.753343 2.846079 5.143394 5.111046 3.851799 2.789263 6.209319 6.195285 4.601300 3.755874 4.569758 3.815553 3.094797 2.517812 1.774189 0.000000 3.650482 2.880816 2.189710 3.374315 1.108486 2.187765 2.730367 4.582694 4.470200 3.505267 5.304616 5.298014 4.989890 4.583177 6.476846 6.471655 6.996268 4.514582 2.678104 3.837878 2.519838 3.093308 0.000000 4.281044 3.538510 2.163632 4.298391 1.108482 2.174314 3.491679 4.654692 5.616736 4.388758 5.267985 5.086809 6.217752 5.696216 6.146412 5.992298 6.477295 5.310132 3.832425 4.318020 2.446631 2.480595 1.778727 0.000000 4.160636 4.263151 3.508377 3.471527 2.179001 1.106364 2.147482 4.428290 4.596159 2.566225 4.429861 5.369849 4.814312 3.978503 5.350403 6.153615 6.151723 5.210679 4.525507 5.284081 4.311882 3.707851 2.619925 2.368285 0.000000 3.030107 3.346502 2.716329 2.896975 2.174101 1.108759 2.172782 2.841058 4.227085 3.271437 2.908393 3.669559 4.892346 4.506727 3.762812 4.379991 4.426630 4.123713 4.001322 4.202466 3.731161 2.505124 3.083599 2.595954 1.775163 0.000000 2.698949 3.842683 5.097020 2.169509 5.281617 4.753793 3.440616 3.692735 1.097532 3.890988 3.957378 4.859662 2.173252 3.429502 5.237796 5.949465 6.117502 2.203134 3.690988 4.364980 5.911484 5.553342 5.223881 6.375209 5.576485 4.993175 0.000000 4.767931 5.238835 5.055026 3.440053 3.807739 2.703513 2.169492 5.365521 3.890792 1.097327 5.132406 6.625574 3.429959 2.173293 6.216464 7.499493 7.329083 5.552259 5.155153 6.338328 5.881976 5.499130 3.677469 4.322922 2.265714 3.484480 4.988310 0.000000 2.783907 4.188280 4.617531 2.531201 4.614752 3.444028 2.885829 2.176196 3.090137 3.649936 1.095461 3.427411 3.833864 4.074657 2.172949 3.910614 3.439757 3.291891 4.810064 4.813492 5.714039 4.414382 5.215276 5.383108 4.109504 2.936751 3.507610 4.366113 0.000000 2.785637 2.715127 3.157957 4.268583 4.494654 4.742479 5.006850 2.184949 5.253791 6.403068 3.431553 1.096019 6.606052 7.099439 3.909706 2.165535 3.435399 3.007579 3.737714 2.172128 3.637300 2.632939 5.212651 5.069947 5.780132 4.196765 5.155853 7.106873 4.343067 0.000000 4.714961 5.732606 6.663067 3.462786 6.282774 5.472809 3.950234 5.650401 2.180493 3.436435 5.496170 6.995455 1.095689 2.182843 6.717232 7.992375 7.880418 4.577547 5.372472 6.503932 7.494978 7.225728 5.993454 7.290144 5.887398 5.968562 2.502464 4.342749 4.629146 7.414215 0.000000 5.481666 6.267443 6.646907 3.949276 5.717815 4.712916 3.463172 6.292266 3.435909 2.180432 5.967255 7.694024 2.182458 1.095917 7.126516 8.626891 8.386831 5.839434 5.951572 7.279582 7.483365 7.204659 5.381136 6.483398 4.638819 5.398816 4.342259 2.502736 4.984443 8.190087 2.524770 0.000000 4.758712 5.986701 6.160363 4.953193 6.338362 5.226674 5.167638 3.454323 5.528386 5.902677 2.174772 3.910061 6.231959 6.402898 1.096253 3.433686 2.179047 5.180902 6.848303 6.336675 7.186554 5.537514 7.180982 6.831152 5.724633 4.322157 5.752430 6.385363 2.494024 5.005937 6.910659 7.185839 0.000000 4.753718 5.059227 5.151039 6.023474 6.245637 6.155798 6.586410 3.456211 6.967122 7.902280 3.911456 2.174510 8.227671 8.643701 3.433580 1.096303 2.180009 4.998781 6.134791 4.650674 5.669689 4.250165 7.172441 6.582008 7.017138 5.257093 6.877014 8.493873 5.006883 2.483669 9.011495 9.684002 4.344812 0.000000 5.502776 6.332803 6.384884 6.302221 7.018744 6.367006 6.668865 3.958714 7.095252 7.725339 3.446915 3.445752 8.102658 8.388503 2.183444 2.183713 1.095819 5.843405 7.378408 6.293365 7.184933 5.487086 7.998507 7.351882 7.010940 5.323368 7.132412 8.221253 4.345847 4.339336 8.831335 9.297552 2.517283 2.517342 0.000000 C17H18 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 0 204.18189999999993 AuxInfo=1/0/N:17,15,16,5,14,3,13,11,12,6,10,2,9,8,7,1,4/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,17.3/rA:35CCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s5;s4s6;s1;s4;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s1;s2;s2;s3;s3;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7412398 0.3656888 0.3079126 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= 9591 NPrTT= 48616 LenC2= 8997 LenP2D= 30202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.43D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 205 205 205 205 205 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -657.420146914523 -657.519058272929 -0.098911358406 -657.693090909289 -0.174032636360 -657.691986881599 0.001104027690 -657.697421921763 -0.005435040163 -657.698401851853 -0.000979930090 -657.698428205385 -0.000026353532 -657.698433720074 -0.000005514690 -657.698410285858 0.000023434216 -657.698410719798 -0.000000433940 -657.698410698354 0.000000021444 -657.698410909344 -0.000000210990 -657.698410926233 -0.000000016889 -657.698410926606 -0.000000000373 -657.698410926753 -0.000000000147 -657.698410926776 -0.000000000023 -657.698410927 16 6.540639785670e+02 -3.821463140447e+03 1.361750686574e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748191. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 3.40D+02 6.39D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 5.01D+01 1.26D+00. 105 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 2.35D-01 4.12D-02. 105 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 4.96D-05 5.74D-04. 58 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 1.20D-08 9.42D-06. 3 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 1.25D-12 7.49D-08. 3 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 8.45D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 484 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.786 -18.215 158.198 -0.656 4.777 144.076 366.237 -50.139 282.008 -6.774 15.876 286.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2815.200S 2017-07-14T15:36:27.000+02:00 -9.91111 -9.91022 -9.90657 -9.90621 -9.90210 -9.90081 -9.90044 -9.90029 -9.89979 -9.89871 -9.89797 -9.89721 -9.89524 -9.89262 -9.88941 -9.88818 -9.88610 -0.78414 -0.76814 -0.73094 -0.70747 -0.67993 -0.66912 -0.66481 -0.64717 -0.59672 -0.57289 -0.54236 -0.53350 -0.53256 -0.49953 -0.49157 -0.45832 -0.44081 -0.42606 -0.40654 -0.40241 -0.39269 -0.38823 -0.37962 -0.37653 -0.36693 -0.35707 -0.35492 -0.35095 -0.33689 -0.32299 -0.31656 -0.30564 -0.30282 -0.29649 -0.28485 -0.27964 -0.27597 -0.27284 -0.26609 -0.22074 -0.21737 -0.21250 -0.20690 -0.03742 -0.03366 -0.03100 -0.02735 0.08394 0.08921 0.09403 0.10145 0.10899 0.11458 0.12083 0.12744 0.13202 0.13654 0.13703 0.14189 0.14303 0.15077 0.15130 0.15431 0.16157 0.16800 0.17163 0.18178 0.19048 0.19504 0.20408 0.20491 0.22077 0.22901 0.23072 0.24132 0.24616 0.25338 0.25817 0.26111 0.27692 0.28183 0.28748 0.29628 0.30149 0.30484 0.31033 0.31637 0.33029 0.33846 0.34191 0.34944 0.35397 0.36394 0.36806 0.37161 0.37359 0.38063 0.38452 0.38906 0.39307 0.40219 0.40607 0.41680 0.42100 0.42701 0.43277 0.43520 0.44470 0.44517 0.46228 0.47269 0.48384 0.49552 0.50174 0.51380 0.51559 0.52781 0.53637 0.54301 0.55138 0.58422 0.59074 0.60865 0.61758 0.62222 0.62783 0.63916 0.64875 0.67058 0.68006 0.68537 0.70424 0.73592 0.74237 0.76597 0.79766 0.84819 0.85219 0.90555 0.91120 0.91853 0.93026 0.94366 0.95076 0.96776 0.98521 0.99766 1.01190 1.03837 1.04175 1.05514 1.07186 1.09149 1.11831 1.13686 1.14372 1.14899 1.15936 1.18186 1.19276 1.21527 1.22357 1.25499 1.28066 1.31337 1.34730 1.37098 1.38411 1.43339 1.48318 1.51626 1.57110 22.31028 22.40131 22.52662 22.56267 22.56653 22.57461 22.59189 22.63099 22.65916 22.67209 22.68887 22.69499 22.70964 22.71188 22.74425 22.78788 22.80809 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.332296 -0.448136 -0.377910 0.358071 -0.388654 -0.596233 0.352754 0.415321 -0.449111 -0.449296 -0.404186 -0.398628 -0.249528 -0.245649 -0.244297 -0.246979 -0.250075 0.216376 0.216140 0.193388 0.192077 0.213674 0.206673 0.200210 0.205422 0.230318 0.235917 0.233272 0.255160 0.230746 0.226261 0.224661 0.224289 0.223076 0.227168 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 C C C C C C C C C C C C C C C C C -0.115920 -0.038607 0.027841 0.358071 0.018230 -0.160492 0.352754 0.415321 -0.213194 -0.216024 -0.149026 -0.167882 -0.023267 -0.020988 -0.020008 -0.023903 -0.022907 0.00000 -3.33694374e-02 2.27654343e-01 1.52076241e-02 2.10786209e+02 -1.82148799e+01 1.58198341e+02 -6.56404496e-01 4.77720827e+00 1.44076490e+02 -0.0008 -0.0007 -0.0001 4.7852 6.5189 19.4374 36.6458 61.0315 76.9143 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8962 61.0106 76.9067 112.1286 161.6090 186.1079 252.9949 255.5744 285.3083 309.1662 338.8088 363.8214 403.8208 428.7762 447.8408 466.8901 504.0500 550.2215 582.2332 592.5739 617.6151 661.7258 692.0078 706.6179 744.1510 758.8246 765.2118 788.0083 806.4611 817.4663 857.5430 864.8932 874.8379 911.5677 919.1363 941.5022 949.5156 964.8339 981.7402 986.8809 990.6150 996.7136 1028.0729 1030.9621 1057.2416 1064.7459 1084.5519 1104.4758 1119.0379 1134.6707 1172.1158 1172.9092 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