Gaussian 09 GINC-KIMIK2034 CBGUSER 000137120 EM64L-G09RevD.01 12-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 192.17119999999994 0 1 AuxInfo=1/0/N:3,4,5,16,14,15,12,13,9,10,6,7,11,8,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34CC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;;s6s8;s7s8;s8;s11;s11;s12;s13;s14s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9627.inp" -scrdir="/scratch/" chk=000137120.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 000137120 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 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 2 3 4 5 6 7 17 18 19 20 21 22 23 24 25 9 26 10 27 9 10 11 28 29 12 13 14 30 15 31 16 32 16 33 34 1.5377 1.544 1.5441 1.5455 1.3724 1.3723 1.0963 1.0955 1.0964 1.0955 1.0964 1.0966 1.0973 1.0964 1.0965 1.3948 1.0845 1.3949 1.0824 1.3947 1.395 1.447 1.0875 1.0875 1.395 1.3949 1.3948 1.0875 1.3949 1.0875 1.3946 1.0861 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 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 4 1 1 6 1 1 1 17 17 18 1 1 1 20 20 21 1 1 1 23 23 24 2 2 9 2 2 10 9 9 10 6 6 8 7 7 8 8 8 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 4 5 4 5 5 6 7 7 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 9 26 26 10 27 27 10 11 11 8 28 28 8 29 29 12 13 13 14 30 30 15 31 31 16 32 32 16 33 33 15 34 34 109.6574 109.6692 113.8548 109.1989 107.1727 107.1629 118.3434 118.3158 123.3408 111.0783 112.4409 111.0954 106.8452 107.6604 107.4771 112.4469 111.0801 111.0958 106.8396 107.4802 107.6541 110.7392 111.9997 111.9965 106.5161 106.5304 108.7629 118.3298 122.9487 118.7215 118.3254 124.7865 116.8881 120.0011 120.0211 119.9778 120.004 119.0679 120.9281 119.9987 119.1054 120.8959 119.9893 120.0097 120.0011 119.9966 120.9475 119.0559 119.9943 120.9537 119.052 120.0028 120.0018 119.9954 119.9975 120.0103 119.9922 120.0077 119.9999 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 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 3 3 4 4 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 7 7 1 1 6 6 2 2 26 26 2 2 27 27 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 11 11 30 30 11 11 31 31 12 12 32 32 13 13 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 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 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 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 16 16 16 16 6 7 6 7 6 7 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 26 9 26 10 27 10 27 8 28 8 28 8 29 8 29 6 28 6 28 7 29 7 29 12 13 12 13 14 30 14 30 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 34 60.0053 -119.9904 -59.8969 120.1073 -179.9438 0.0605 177.5667 -62.7506 57.7534 -62.2442 57.4386 177.9426 53.5194 173.2021 -66.2939 62.7726 -177.5464 -57.7397 -57.4093 62.2717 -177.9217 -173.1791 -53.4981 66.3085 179.9842 -61.2757 61.2281 -58.574 60.1661 -177.3301 58.5344 177.2746 -60.2217 -179.972 0.0012 0.0235 179.9967 179.9815 -0.0113 -0.014 179.9932 -0.0233 -179.9977 -179.9977 0.0279 0.0044 179.9953 179.9977 -0.0114 0.0147 179.9887 -179.9585 0.0155 -0.0051 -179.9958 179.9681 -0.0227 -89.9659 90.0009 90.061 -89.9723 179.9859 -0.0276 0.0192 -179.9943 -179.9762 0.0219 -0.0095 179.9886 -0.0242 179.9918 179.9891 0.005 0.0047 -179.9967 -179.9934 0.0052 0.0194 -179.9986 -179.9965 -0.0145 -0.0097 -179.9917 179.9917 0.0097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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= 7893 LenP2D= 26185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.41D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00251 0.00265 0.00552 0.00672 0.01828 0.01934 0.01939 0.02039 0.02141 0.02156 0.02157 0.02158 0.02158 0.02158 0.02159 0.02162 0.02164 0.02189 0.02232 0.02304 0.02354 0.02381 0.04974 0.05263 0.05274 0.05354 0.05433 0.05503 0.05526 0.05565 0.06515 0.13440 0.14766 0.15280 0.15612 0.15754 0.15866 0.15961 0.15993 0.15996 0.15998 0.15999 0.16000 0.16000 0.16015 0.16029 0.16040 0.16067 0.16235 0.16284 0.16835 0.18635 0.21761 0.21902 0.22001 0.22018 0.23164 0.24045 0.24992 0.25493 0.28130 0.28212 0.29919 0.31140 0.33985 0.34015 0.34066 0.34078 0.34089 0.34122 0.34210 0.34321 0.34614 0.35093 0.35105 0.35106 0.35264 0.35270 0.35271 0.35478 0.35872 0.36399 0.38339 0.42158 0.42292 0.42705 0.44215 0.45679 0.45729 0.46477 0.46496 0.46507 0.47155 0.49193 0.50226 RFO step: Lambda=-3.84792872D-08. 1 2 0.00078869 0.00000036 0.00000021 0.00000008 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 2.92296 2.94587 2.94624 2.92942 2.68831 2.68027 2.09090 2.08783 2.08897 2.08753 2.09103 2.08892 2.08909 2.08949 2.08969 2.65964 2.07197 2.66778 2.06776 2.68814 2.68188 2.81781 2.07149 2.07172 2.68886 2.68886 2.66680 2.07128 2.66669 2.07122 2.67283 2.07111 2.67288 2.07110 2.07049 1.90926 1.90919 1.96080 1.90645 1.88865 1.88876 2.09548 2.14744 2.04027 1.92296 1.95028 1.93443 1.88258 1.89000 1.88158 1.95018 1.92245 1.93433 1.88256 1.88179 1.89053 1.91231 1.94990 1.95076 1.87808 1.87791 1.89207 2.12488 2.09006 2.06820 2.12138 2.09462 2.06714 2.04573 2.11794 2.11951 2.11545 2.08179 2.08546 2.11866 2.07872 2.08531 2.11227 2.11196 2.05896 2.11288 2.08526 2.08458 2.11295 2.08494 2.08483 2.09971 2.08899 2.09444 2.09967 2.08901 2.09445 2.08221 2.10049 2.10049 1.04969 -2.09159 -1.03787 2.10404 -3.13573 0.00617 -3.12248 -1.02994 1.06912 -1.03323 1.05931 -3.12482 1.01933 3.11187 -1.07225 1.04012 3.13225 -1.05907 -1.04916 1.04296 3.13482 -3.10165 -1.00953 1.08233 3.14002 -1.06356 1.06009 -1.03350 1.04611 -3.11344 1.03037 3.10998 -1.04957 3.14101 0.01036 -0.00087 -3.13152 3.14143 0.01092 0.00014 -3.13037 0.00080 -3.10732 3.13159 0.02346 0.00068 -3.10699 3.13136 0.02369 0.00003 3.10808 3.14097 -0.03416 -0.00075 3.10679 3.14148 -0.03416 -0.57974 2.56229 2.56118 -0.57997 3.14094 -0.03367 -0.00107 3.10750 3.13962 -0.03505 -0.00155 3.10696 0.00255 3.13276 -3.10603 0.02418 0.00272 3.13268 -3.10580 0.02416 -0.00138 3.14046 -3.13156 0.01028 -0.00122 3.14013 -3.13115 0.01020 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 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0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00005 0.00003 0.00000 -0.00047 -0.00046 -0.00052 -0.00051 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00003 0.00004 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00004 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00005 0.00001 -0.00002 -0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00036 0.00035 0.00001 0.00002 0.00010 -0.00012 -0.00001 -0.00003 0.00003 0.00005 -0.00010 0.00001 0.00006 -0.00001 -0.00002 0.00019 -0.00002 -0.00001 -0.00011 0.00000 -0.00006 0.00003 0.00009 -0.00008 -0.00009 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00008 -0.00007 0.00000 0.00007 -0.00007 -0.00001 0.00003 -0.00002 0.00000 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0.00000 -0.00001 0.00004 -0.00001 -0.00002 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00035 0.00037 -0.00002 0.00003 0.00009 -0.00011 0.00001 -0.00004 0.00003 0.00006 -0.00009 0.00000 0.00007 -0.00001 -0.00002 0.00018 -0.00001 0.00000 -0.00011 -0.00001 -0.00006 0.00003 0.00007 -0.00008 -0.00009 0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00006 0.00001 0.00006 -0.00006 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00087 0.00128 0.00082 0.00123 0.00073 0.00114 -0.00075 -0.00069 -0.00078 -0.00049 -0.00044 -0.00052 -0.00057 -0.00051 -0.00059 0.00003 0.00000 -0.00009 0.00022 0.00019 0.00010 0.00016 0.00014 0.00005 0.00036 0.00031 0.00034 -0.00004 -0.00008 -0.00005 -0.00002 -0.00006 -0.00003 0.00043 0.00041 0.00005 0.00003 -0.00048 -0.00073 -0.00008 -0.00033 0.00003 -0.00007 0.00005 -0.00005 0.00004 -0.00015 0.00028 0.00009 -0.00007 0.00003 -0.00005 0.00005 0.00004 0.00023 0.00002 0.00021 -0.00073 -0.00078 -0.00070 -0.00076 -0.00003 0.00020 0.00003 0.00025 -0.00003 0.00012 -0.00009 0.00006 0.00004 0.00011 -0.00018 -0.00011 0.00007 0.00011 -0.00008 -0.00004 -0.00006 -0.00005 -0.00013 -0.00012 0.00000 -0.00001 -0.00004 -0.00005 2.92296 2.94589 2.94620 2.92942 2.68829 2.68026 2.09090 2.08784 2.08898 2.08748 2.09100 2.08893 2.08907 2.08948 2.08967 2.65964 2.07195 2.66775 2.06775 2.68813 2.68192 2.81781 2.07147 2.07169 2.68888 2.68888 2.66679 2.07127 2.66668 2.07121 2.67281 2.07110 2.67286 2.07110 2.07048 1.90891 1.90955 1.96078 1.90648 1.88873 1.88865 2.09549 2.14740 2.04030 1.92301 1.95018 1.93444 1.88264 1.88999 1.88156 1.95037 1.92244 1.93433 1.88245 1.88179 1.89047 1.91234 1.94997 1.95068 1.87800 1.87794 1.89209 2.12487 2.09006 2.06821 2.12136 2.09459 2.06719 2.04573 2.11795 2.11951 2.11546 2.08185 2.08540 2.11866 2.07878 2.08525 2.11226 2.11200 2.05893 2.11289 2.08524 2.08460 2.11296 2.08493 2.08483 2.09971 2.08898 2.09444 2.09967 2.08900 2.09445 2.08221 2.10048 2.10049 1.05056 -2.09031 -1.03705 2.10527 -3.13500 0.00731 -3.12323 -1.03063 1.06835 -1.03373 1.05887 -3.12534 1.01876 3.11136 -1.07285 1.04015 3.13225 -1.05916 -1.04895 1.04315 3.13493 -3.10149 -1.00939 1.08238 3.14038 -1.06324 1.06042 -1.03354 1.04603 -3.11349 1.03035 3.10992 -1.04960 3.14145 0.01077 -0.00082 -3.13150 3.14095 0.01019 0.00006 -3.13071 0.00083 -3.10739 3.13163 0.02341 0.00072 -3.10714 3.13165 0.02379 -0.00004 3.10811 3.14093 -0.03410 -0.00071 3.10702 3.14150 -0.03395 -0.58046 2.56151 2.56048 -0.58073 3.14092 -0.03348 -0.00104 3.10775 3.13958 -0.03494 -0.00164 3.10702 0.00259 3.13287 -3.10621 0.02407 0.00279 3.13279 -3.10588 0.02412 -0.00144 3.14040 -3.13168 0.01016 -0.00122 3.14012 -3.13118 0.01016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.003608 0.000789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.506524e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 2 3 4 5 6 7 17 18 19 20 21 22 23 24 25 9 26 10 27 9 10 11 28 29 12 13 14 30 15 31 16 32 16 33 34 1.5468 1.5589 1.5591 1.5502 1.4226 1.4183 1.1065 1.1048 1.1054 1.1047 1.1065 1.1054 1.1055 1.1057 1.1058 1.4074 1.0964 1.4117 1.0942 1.4225 1.4192 1.4911 1.0962 1.0963 1.4229 1.4229 1.4112 1.0961 1.4112 1.096 1.4144 1.096 1.4144 1.096 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 6 1 1 1 17 17 18 1 1 1 20 20 21 1 1 1 23 23 24 2 2 9 2 2 10 9 9 10 6 6 8 7 7 8 8 8 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 4 5 4 5 5 6 7 7 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 9 26 26 10 27 27 10 11 11 8 28 28 8 29 29 12 13 13 14 30 30 15 31 31 16 32 32 16 33 33 15 34 34 109.3924 109.3884 112.3454 109.2313 108.2114 108.218 120.062 123.0392 116.8989 110.1772 111.7426 110.8347 107.8636 108.2888 107.8068 111.7372 110.1485 110.8291 107.8628 107.8189 108.3195 109.5672 111.7209 111.7702 107.6061 107.5962 108.4076 121.7466 119.7514 118.4991 121.5459 120.0127 118.4384 117.2118 121.349 121.4392 121.2066 119.278 119.4879 121.3902 119.1021 119.4795 121.0241 121.0064 117.9695 121.059 119.4765 119.4378 121.0632 119.4582 119.4518 120.3043 119.6901 120.0024 120.3022 119.6915 120.003 119.3016 120.349 120.3494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 7 7 1 1 6 6 2 2 26 26 2 2 27 27 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 11 11 30 30 11 11 31 31 12 12 32 32 13 13 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 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 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 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 16 16 16 6 7 6 7 6 7 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 26 9 26 10 27 10 27 8 28 8 28 8 29 8 29 6 28 6 28 7 29 7 29 12 13 12 13 14 30 14 30 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 60.1429 -119.8393 -59.4655 120.5523 -179.6641 0.3537 -178.9049 -59.0111 61.2562 -59.1999 60.6938 -179.0388 58.4032 178.2969 -61.4357 59.5948 179.4647 -60.6804 -60.1127 59.7572 179.6121 -177.7116 -57.8417 62.0132 179.9099 -60.9372 60.7384 -59.2154 59.9375 -178.3868 59.0357 178.1886 -60.1358 179.9668 0.5938 -0.05 -179.423 179.9908 0.6255 0.008 -179.3572 0.0461 -178.0364 179.4267 1.3442 0.039 -178.0174 179.4139 1.3576 0.0015 178.08 179.9645 -1.9569 -0.0432 178.006 179.9938 -1.957 -33.2165 146.8086 146.745 -33.2299 179.9629 -1.9293 -0.0615 178.0464 179.8867 -2.0085 -0.0889 178.0159 0.1461 179.4941 -177.9625 1.3855 0.1558 179.4892 -177.9492 1.3843 -0.079 179.9349 -179.425 0.5889 -0.0701 179.916 -179.4015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:3,4,5,16,14,15,12,13,9,10,6,7,11,8,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34CC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;;s6s8;s7s8;s8;s11;s11;s12;s13;s14s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.537700 0.000000 1.544048 2.519128 0.000000 1.544086 2.519341 2.517206 0.000000 1.545542 2.583698 2.486355 2.486229 0.000000 2.500387 1.372434 3.025590 3.024899 3.846064 0.000000 2.499927 1.372313 3.558579 3.559646 2.821167 2.416016 0.000000 4.281200 2.743500 5.015870 5.016492 5.105712 2.415795 2.416097 0.000000 3.782035 2.376103 4.319025 4.318990 4.958505 1.394800 2.789765 1.394662 0.000000 3.781771 2.376031 4.707869 4.708980 4.213578 2.789665 1.394900 1.394986 2.415921 0.000000 5.728200 4.190500 6.414638 6.415082 6.508349 3.739757 3.739701 1.447000 2.461352 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0.09482 0.24294 1.17438 0.81414 0.75492 0.51894 0.94472 0.91949 0.76216 0.14495 -0.03024 0.24449 0.51522 0.27324 0.51724 0.26659 0.51444 0.26013 0.51725 0.26664 0.51518 0.27333 0.51437 0.26027 0.51513 0.26176 0.51565 0.26544 0.51561 0.26547 0.52208 0.23327 0.52306 0.21477 0.52004 0.23076 0.52023 0.23065 0.51920 0.23031 0.51918 0.23034 0.52098 0.24803 0.52098 0.24804 0.52081 0.24707 -0.4879 0.0003 0.0168 0.4881 -86.7772 -93.9059 -94.6290 -0.0021 -0.1208 -0.0136 4.9935 -2.1352 -2.8583 -0.0021 -0.1208 -0.0136 71.8243 0.1546 -1.3656 35.3877 0.0169 0.8183 -1.0149 -0.1379 2.0118 -0.8746 -5592.6099 -503.9610 -500.4421 -0.0938 -4.6418 -0.5259 -1.8087 6.5709 1.7947 -1042.5803 -1154.4874 -192.1734 -2.6955 -7.0770 0.5244 0 0 0 0 0 0 0 0 0 0 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:3,4,5,16,14,15,12,13,9,10,6,7,11,8,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34CC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;;s6s8;s7s8;s8;s11;s11;s12;s13;s14s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.546766 0.000000 1.558888 2.534531 0.000000 1.559081 2.534627 2.542037 0.000000 1.550185 2.572698 2.518665 2.518927 0.000000 2.573090 1.422593 3.096327 3.090372 3.900980 0.000000 2.606988 1.418339 3.656245 3.661478 2.919717 2.420982 0.000000 4.439382 2.892984 5.159458 5.159032 5.250450 2.465563 2.468642 0.000000 3.880800 2.472158 4.407335 4.402598 5.043248 1.407423 2.805633 1.422505 0.000000 3.905159 2.469780 4.819608 4.823549 4.329850 2.801303 1.411730 1.419189 2.425683 0.000000 5.930455 4.384106 6.600482 6.600069 6.700857 3.834937 3.838663 1.491122 2.540472 2.538723 0.000000 6.768136 5.260699 7.190887 7.420713 7.704729 4.426701 4.956840 2.536744 3.045083 3.769848 1.422883 0.000000 6.780393 5.260426 7.637019 7.413208 7.329427 4.953677 4.430841 2.536525 3.772149 3.044720 1.422885 2.438908 0.000000 8.161424 6.641700 8.597291 8.790311 9.052017 5.824601 6.238494 3.834981 4.430632 4.957399 2.467394 1.411210 2.818695 0.000000 8.171566 6.641445 8.973848 8.784469 8.734182 6.235189 5.828525 3.834814 4.959399 4.430049 2.467396 2.818756 1.411153 2.441168 0.000000 8.789417 7.243109 9.407173 9.407049 9.516877 6.609780 6.613428 4.350125 5.233433 5.232105 2.859003 2.450794 2.450741 1.414400 1.414426 0.000000 2.200969 3.501424 1.106458 2.775319 2.743186 4.115689 4.579738 6.232994 5.466862 5.827079 7.687150 8.290948 8.694012 9.698625 10.045444 10.504282 0.000000 2.219641 2.792686 1.104833 2.810708 3.501129 2.806895 4.081884 5.073037 4.075519 5.042060 6.443422 6.849495 7.607623 8.247169 8.887344 9.176937 1.787424 0.000000 2.208607 2.797452 1.105434 3.514955 2.778056 3.432915 3.607301 5.113538 4.551394 4.685794 6.490628 7.046234 7.520363 8.422644 8.822829 9.230424 1.792730 1.785951 0.000000 2.219622 2.797321 2.805866 1.104672 3.501001 2.805509 4.092275 5.079857 4.076830 5.052783 6.450641 7.105228 7.383670 8.462035 8.698085 9.184787 3.137674 2.622323 3.830017 0.000000 2.200819 3.501404 2.779571 1.106523 2.738428 4.113855 4.581559 6.232800 5.465154 5.828593 7.687011 8.493230 8.496375 9.872071 9.875227 10.504452 2.553041 3.151833 3.794427 1.787337 0.000000 2.208688 2.792711 3.514902 1.105411 2.783117 3.415807 3.612690 5.105157 4.534852 4.687252 6.481871 7.436838 7.116661 8.750424 8.480438 9.221843 3.793826 3.831275 4.379478 1.785939 1.793111 0.000000 2.184740 3.522024 2.737795 2.736526 1.105497 4.737649 4.018185 6.303272 5.980333 5.429670 7.768719 8.732865 8.423558 10.097040 9.830227 10.598392 2.496277 3.754823 3.110328 3.751042 2.489483 3.115519 0.000000 2.212321 2.857209 2.776640 3.503728 1.105711 4.211716 2.869175 5.237654 5.209911 4.199212 6.625795 7.611068 7.231978 8.926729 8.604777 9.375859 3.096847 3.809220 2.577505 4.384856 3.760191 3.812829 1.784426 0.000000 2.213021 2.856445 3.503983 2.779317 1.105817 4.208296 2.871527 5.235623 5.206187 4.200012 6.623610 7.763634 7.063395 9.056722 8.463417 9.373723 3.765029 4.385721 3.808401 3.813628 3.092715 2.585827 1.784398 1.793775 0.000000 2.768694 2.184948 2.949413 2.929743 4.281375 1.096438 3.423105 3.445224 2.157691 3.897436 4.697302 5.076830 5.883742 6.448693 7.102476 7.352187 3.845020 2.327026 3.502997 2.304588 3.834949 3.466516 4.923295 4.721543 4.713309 0.000000 2.830613 2.182095 3.933407 3.948883 2.521824 3.423374 1.094210 3.444455 3.899451 2.159056 4.697004 5.883047 5.076912 7.101692 6.448453 7.351582 4.693495 4.599722 3.797344 4.618015 4.702320 3.823953 3.604199 2.287516 2.302921 4.344914 0.000000 4.738833 3.454963 5.099813 5.076465 6.017676 2.165976 3.901337 2.181803 1.096183 3.424654 2.756654 2.779582 4.062224 4.071306 5.036544 5.048244 6.127434 4.561136 5.293661 4.540429 6.111286 5.245499 6.896347 6.227576 6.213491 2.466781 4.995282 0.000000 4.773822 3.451498 5.713220 5.733876 4.923477 3.897104 2.168030 2.178830 3.425235 1.096305 2.755108 4.060307 2.779342 5.034853 4.070919 5.047157 6.681921 6.032679 5.472820 6.059795 6.696881 5.505312 6.025590 4.652266 4.667290 4.993353 2.466124 4.340914 0.000000 6.487118 5.067803 6.699444 7.142090 7.561892 4.064040 5.026359 2.750106 2.776069 4.053404 2.181927 1.096072 3.435284 2.171017 3.914429 3.439031 7.786707 6.232599 6.556720 6.727273 8.174492 7.308807 8.530228 7.482378 7.764753 4.542814 6.019184 2.297423 4.553764 0.000000 6.509357 5.066992 7.533230 7.114093 6.871806 5.023456 4.068107 2.749430 4.055785 2.776659 2.181703 3.435125 1.096040 3.914332 2.171092 3.439058 8.538561 7.641100 7.450844 7.222648 8.167749 6.697051 7.962154 6.796555 6.467380 6.019686 4.543248 4.555665 2.298361 4.346412 0.000000 8.878378 7.397163 9.172787 9.495228 9.853491 6.465564 7.115961 4.709090 5.096751 5.896150 3.455327 2.173670 3.914632 1.095982 3.436680 2.179902 10.266376 8.725328 8.982441 9.081460 10.558526 9.533267 10.870484 9.721080 9.935662 6.965553 8.014402 4.567434 6.036838 2.492863 5.010306 0.000000 8.894928 7.396761 9.795133 9.482531 9.330379 7.112902 6.469554 4.708848 5.898365 5.096747 3.455328 3.914690 2.173632 3.436677 1.095981 2.179931 10.844974 9.780829 9.645568 9.465897 10.560968 9.084248 10.427315 9.193540 8.956735 8.015327 6.965525 6.038680 4.567703 5.010402 2.493046 4.346152 0.000000 9.885062 8.338763 10.490277 10.490200 10.602167 7.689531 7.693178 5.445779 6.304319 6.303090 3.954657 3.444598 3.444549 2.183346 2.183374 1.095654 11.589332 10.242677 10.297605 10.250640 11.589559 10.289041 11.686599 10.445302 10.443164 8.405165 8.404533 6.055717 6.054783 4.343708 4.343784 2.516048 2.516090 0.000000 1.7294025 0.2178483 0.2046948 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= 192 193 193 193 193 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 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 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 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 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= 7848 LenP2D= 25867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.03D-04 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -619.298964949087 -619.421000240255 -0.122035291168 -619.619372592488 -0.198372352232 -619.617262849013 0.002109743474 -619.625455538438 -0.008192689425 -619.626166529964 -0.000710991526 -619.626184900331 -0.000018370366 -619.626190273677 -0.000005373346 -619.626082237744 0.000108035932 -619.626082715672 -0.000000477927 -619.626082689255 0.000000026417 -619.626082773447 -0.000000084192 -619.626082774743 -0.000000001296 -619.626082774865 -0.000000000121 -619.626082774899 -0.000000000035 -619.626082774905 -0.000000000006 -619.626082775 16 6.172814380880e+02 -3.447993236756e+03 1.205964115667e+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= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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. -1.91936943e-01 1.07092028e-04 6.62799576e-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 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 -0.011796855 0.000090716 -0.000626749 -0.066094261 0.000249329 0.008734575 -0.000436304 -0.003238687 -0.002133157 -0.000472044 0.003184243 -0.002158124 0.001218091 -0.000014950 0.000448286 0.021291278 -0.000568811 -0.019931022 0.025403490 0.000457853 0.020037187 -0.005265226 0.000077043 0.001838235 -0.002812434 -0.000332387 -0.014994684 0.001122034 0.000292294 0.011258998 0.006699574 -0.000147290 -0.000222812 0.003211243 -0.012441623 0.000311460 0.003332779 0.012572453 -0.000304456 0.006025893 -0.009494756 0.000199928 0.006056301 0.009294697 -0.000207074 0.014059014 0.000204413 0.000023757 -0.006814685 0.000888004 0.000819102 0.003045334 0.000310676 -0.005877025 0.002429355 -0.004785148 0.003133930 0.003064282 -0.000599394 -0.005919560 -0.006735605 -0.000850518 0.000867607 0.002409133 0.004872921 0.002823350 -0.005135888 -0.000075004 -0.003469253 0.002777643 -0.004516413 0.003753191 0.002772195 0.004639658 0.003470496 -0.006036143 -0.000097755 -0.004088036 -0.008436125 0.000066323 0.002227883 0.005974269 -0.000084758 -0.003266049 0.006041752 0.000076624 0.003254680 -0.005386544 -0.003336584 0.000075725 -0.005375015 0.003308059 -0.000074543 0.003478593 -0.005902177 0.000148917 0.003468474 0.005900042 -0.000145530 0.006916403 0.000000907 -0.000009233 0.066094261 0.009160293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -619.647464147128 -619.647476357204 -0.000012210077 -619.647476374516 -0.000000017312 -619.647476385843 -0.000000011327 -619.647476391315 -0.000000005472 -619.647476391998 -0.000000000683 -619.647476391987 0.000000000010 -619.647476392004 -0.000000000016 -619.647476392 8 6.162009415229e+02 -3.409754204047e+03 1.187407855864e+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= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.919199 -9.914787 -9.911475 -9.908842 -9.904861 -9.904801 -9.904072 -9.902633 -9.902588 -9.901146 -9.900648 -9.899404 -9.898846 -9.882011 -9.881476 -9.881445 -0.786282 -0.769509 -0.737287 -0.692636 -0.675371 -0.668146 -0.643818 -0.615113 -0.613157 -0.563552 -0.553812 -0.527004 -0.522526 -0.490167 -0.470832 -0.435613 -0.415207 -0.413818 -0.392270 -0.389230 -0.387868 -0.386314 -0.374002 -0.369852 -0.364822 -0.346225 -0.341417 -0.331803 -0.326562 -0.317066 -0.311454 -0.308002 -0.301719 -0.293733 -0.287209 -0.279290 -0.272622 -0.240532 -0.224416 -0.221893 -0.195100 -0.057379 -0.037994 -0.031293 -0.004513 0.074763 0.085649 0.093772 0.102820 0.112732 0.114016 0.120685 0.123472 0.132524 0.133512 0.136412 0.143546 0.149533 0.150728 0.163894 0.166482 0.174277 0.177436 0.181617 0.185152 0.199472 0.210236 0.212338 0.213410 0.218897 0.224908 0.228945 0.238500 0.242194 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15.955284 15.955866 15.955442 15.956315 15.954415 15.954793 15.953991 15.954053 15.954042 15.954102 15.956207 15.956505 15.956779 1.469973 1.462969 1.411754 1.556645 1.570494 1.612211 1.658285 1.336227 1.336159 1.516741 1.401587 1.513779 1.472806 1.263069 1.051833 1.148087 1.278981 1.296363 1.231878 1.199778 1.028395 1.256463 1.180315 1.158054 1.166850 0.964252 1.321612 1.018136 1.091974 1.049904 1.169072 1.105790 1.445803 1.337834 1.216957 1.434507 1.387095 1.162226 1.130802 1.139048 1.259100 1.419038 1.342982 1.400088 1.517635 1.040759 1.604057 1.120750 1.084914 1.377177 1.306599 1.118368 1.138401 1.299676 1.180568 1.238672 1.227735 1.358924 1.182014 0.861601 1.104164 0.996004 0.947420 1.239909 1.156393 1.468914 1.044631 1.145771 1.126872 0.998162 1.246672 1.436074 1.513138 1.309623 1.387077 1.217015 1.683477 1.381192 1.330373 1.067073 1.153995 1.804282 1.383939 1.544749 1.604723 1.549315 1.580293 1.349269 1.777687 1.547412 1.694490 1.743131 1.413579 1.391193 1.746384 1.008316 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.91920 -9.91479 -9.91148 -9.90884 -9.90486 -9.90480 -9.90407 -9.90263 -9.90259 -9.90115 -9.90065 -9.89940 -9.89885 -9.88201 -9.88148 -9.88145 -0.78628 -0.76951 -0.73729 -0.69264 -0.67537 -0.66815 -0.64382 -0.61511 -0.61316 -0.56355 -0.55381 -0.52700 -0.52253 -0.49017 -0.47083 -0.43561 -0.41521 -0.41382 -0.39227 -0.38923 -0.38787 -0.38631 -0.37400 -0.36985 -0.36482 -0.34622 -0.34142 -0.33180 -0.32656 -0.31707 -0.31145 -0.30800 -0.30172 -0.29373 -0.28721 -0.27929 -0.27262 -0.24053 -0.22442 -0.22189 -0.19510 -0.05738 -0.03799 -0.03129 -0.00451 0.07476 0.08565 0.09377 0.10282 0.11273 0.11402 0.12068 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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 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 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 H 1S|2S|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 1.17439 0.81396 0.72508 0.51683 0.84742 0.85379 0.86083 0.06133 0.00862 0.00331 1.17444 0.81389 0.75476 0.43526 0.90181 0.76348 0.90014 -0.14692 0.16283 -0.25702 1.17429 0.81426 0.72592 0.69965 0.91057 0.86626 0.91833 0.20975 0.14334 0.23780 1.17429 0.81427 0.72594 0.69929 0.91050 0.89591 0.88873 0.21012 0.19642 0.18356 1.17426 0.81424 0.72371 0.71572 0.90896 0.91431 0.87955 0.24036 0.22203 0.15562 1.17437 0.81398 0.74902 0.55510 0.92480 0.77679 0.91669 0.09933 0.24462 0.15710 1.17437 0.81396 0.74752 0.58431 0.92251 0.77477 0.92040 0.05345 0.25636 0.18190 1.17436 0.81387 0.75355 0.45539 0.90533 0.78727 0.90986 -0.11611 0.20405 -0.24471 1.17437 0.81395 0.74773 0.58073 0.92629 0.77141 0.91678 0.10625 0.24750 0.15210 1.17437 0.81395 0.74812 0.57426 0.92585 0.77114 0.91688 0.11473 0.24539 0.13546 1.17438 0.81386 0.75520 0.44885 0.90795 0.85647 0.83147 -0.11999 -0.07341 0.06764 1.17438 0.81401 0.75100 0.55896 0.92347 0.86333 0.82519 0.07339 0.19185 0.22234 1.17438 0.81401 0.75106 0.55903 0.92314 0.86360 0.82520 0.07291 0.19252 0.22316 1.17442 0.81412 0.75451 0.52724 0.91998 0.85838 0.82537 0.02178 0.15530 0.18622 1.17442 0.81412 0.75453 0.52691 0.92026 0.85831 0.82513 0.02401 0.15474 0.18470 1.17442 0.81417 0.75519 0.53088 0.93719 0.84510 0.81984 0.14790 0.08109 0.13802 0.51098 0.28168 0.51314 0.27056 0.51061 0.26612 0.51317 0.27174 0.51095 0.28174 0.51058 0.26598 0.51135 0.27182 0.51158 0.27206 0.51152 0.27152 0.51795 0.25718 0.51886 0.23587 0.51709 0.24792 0.51702 0.24848 0.51692 0.24522 0.51690 0.24499 0.51632 0.25955 0.51632 0.25954 0.51600 0.25554 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 0.134439 0.497332 -0.700163 -0.699031 -0.748749 -0.411786 -0.429558 0.357145 -0.437113 -0.420159 0.337593 -0.397922 -0.399030 -0.237317 -0.237158 -0.243770 0.207343 0.216303 0.223272 0.215092 0.207311 0.223444 0.216826 0.216365 0.216961 0.224876 0.245271 0.234992 0.234498 0.237860 0.238108 0.224127 0.224141 0.228456 0.00000 -2.73324758e-01 -5.44789918e-04 -1.37739258e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6947 -0.0014 -0.0035 0.6947 -84.8088 -97.4381 -92.6122 0.0130 -0.0571 6.3785 6.8109 -5.8184 -0.9925 0.0130 -0.0571 6.3785 67.5557 1.0647 -1.1229 21.1312 0.1015 -0.2365 10.1206 -1.5535 1.0459 14.9388 -5870.3662 -464.0876 -608.5714 1.1641 3.1536 -5.9372 -88.7886 7.1310 -79.9353 -1140.8223 -1185.7302 -172.6202 39.2429 -3.6245 5.2278 0 -619.6474764 5.002E-9 1.151E-5 5.0637442,-4.3258259,-0.7379182,0.0096543,-0.0424452,4.7422936 C01 [X(C16H18)] -0.2733248 -0.0005448 -0.0013774 @ 0.000025517 0.000040300 -0.000020790 0.000010345 -0.000025636 0.000007112 0.000002365 -0.000018530 -0.000014466 -0.000021859 -0.000009879 0.000009945 -0.000003415 0.000005251 0.000000147 -0.000005669 0.000002550 -0.000007749 -0.000001989 -0.000024664 0.000011154 0.000011901 -0.000003623 -0.000009824 -0.000008835 0.000016534 -0.000009739 -0.000025566 -0.000019254 0.000020884 -0.000003781 -0.000000414 0.000004510 0.000006932 -0.000020529 0.000004509 0.000009048 0.000017612 -0.000006553 0.000002838 0.000004721 -0.000002751 0.000003001 -0.000005246 0.000000937 -0.000009771 0.000001893 -0.000000114 0.000007426 0.000000458 -0.000000942 0.000003261 0.000015024 -0.000005632 0.000002334 -0.000004560 -0.000009688 -0.000022216 0.000024976 0.000013051 0.000015186 0.000008750 -0.000001521 -0.000004787 0.000004479 0.000007377 0.000008694 -0.000011193 0.000009828 -0.000005890 -0.000003754 0.000001335 -0.000002435 -0.000012865 0.000001135 0.000008038 0.000014954 0.000007334 -0.000002364 0.000000632 -0.000003791 -0.000002985 0.000007732 0.000006566 -0.000005457 -0.000007628 -0.000008931 0.000006443 0.000018448 -0.000012683 0.000008258 -0.000015940 0.000010156 -0.000000776 0.000010696 -0.000007066 -0.000000764 -0.000010552 0.000005940 -0.000003030 -0.000000743 0.000000318 192.17119999999994 AuxInfo=1/0/N:3,4,5,16,14,15,12,13,9,10,6,7,11,8,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34CC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;;s6s8;s7s8;s8;s11;s11;s12;s13;s14s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000137120 EM64L-G09RevD.01 12-Jul-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:3,4,5,16,14,15,12,13,9,10,6,7,11,8,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34CC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;;s6s8;s7s8;s8;s11;s11;s12;s13;s14s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31981.inp" -scrdir="/scratch/" chk=000137120-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 000137120 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| 0.000157 0.000042 0.035560 0.011259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.643469e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 986.4978917330 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:3,4,5,16,14,15,12,13,9,10,6,7,11,8,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34CC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;;s6s8;s7s8;s8;s11;s11;s12;s13;s14s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.546765 0.000000 1.558889 2.534532 0.000000 1.559081 2.534627 2.542037 0.000000 1.550185 2.572698 2.518666 2.518927 0.000000 2.573090 1.422593 3.096327 3.090372 3.900980 0.000000 2.606988 1.418339 3.656246 3.661478 2.919717 2.420982 0.000000 4.439382 2.892984 5.159458 5.159032 5.250450 2.465563 2.468642 0.000000 3.880801 2.472159 4.407336 4.402599 5.043249 1.407423 2.805633 1.422504 0.000000 3.905158 2.469780 4.819609 4.823549 4.329850 2.801303 1.411730 1.419189 2.425683 0.000000 5.930455 4.384106 6.600483 6.600070 6.700857 3.834937 3.838663 1.491122 2.540471 2.538723 0.000000 6.768137 5.260699 7.190888 7.420714 7.704729 4.426701 4.956841 2.536745 3.045083 3.769848 1.422883 0.000000 6.780392 5.260426 7.637020 7.413208 7.329428 4.953677 4.430842 2.536525 3.772149 3.044720 1.422884 2.438908 0.000000 8.161424 6.641700 8.597291 8.790312 9.052017 5.824601 6.238495 3.834981 4.430632 4.957399 2.467394 1.411210 2.818695 0.000000 8.171566 6.641445 8.973849 8.784470 8.734183 6.235189 5.828525 3.834814 4.959399 4.430049 2.467397 2.818757 1.411154 2.441169 0.000000 8.789417 7.243109 9.407173 9.407050 9.516877 6.609779 6.613428 4.350125 5.233433 5.232105 2.859003 2.450794 2.450741 1.414400 1.414425 0.000000 2.200969 3.501424 1.106457 2.775320 2.743186 4.115689 4.579738 6.232994 5.466862 5.827079 7.687150 8.290949 8.694012 9.698625 10.045445 10.504282 0.000000 2.219642 2.792686 1.104833 2.810709 3.501129 2.806895 4.081884 5.073037 4.075519 5.042060 6.443422 6.849495 7.607623 8.247169 8.887344 9.176937 1.787425 0.000000 2.208607 2.797452 1.105435 3.514956 2.778056 3.432915 3.607301 5.113538 4.551394 4.685794 6.490628 7.046234 7.520362 8.422643 8.822829 9.230424 1.792730 1.785952 0.000000 2.219623 2.797321 2.805866 1.104673 3.501001 2.805509 4.092274 5.079857 4.076830 5.052782 6.450641 7.105228 7.383669 8.462035 8.698084 9.184786 3.137675 2.622323 3.830018 0.000000 2.200820 3.501405 2.779571 1.106523 2.738429 4.113856 4.581560 6.232800 5.465155 5.828593 7.687011 8.493230 8.496376 9.872071 9.875227 10.504452 2.553042 3.151833 3.794428 1.787338 0.000000 2.208689 2.792711 3.514903 1.105411 2.783118 3.415807 3.612689 5.105157 4.534852 4.687251 6.481870 7.436838 7.116661 8.750423 8.480438 9.221843 3.793827 3.831276 4.379479 1.785940 1.793112 0.000000 2.184739 3.522023 2.737795 2.736525 1.105496 4.737648 4.018185 6.303272 5.980333 5.429670 7.768718 8.732865 8.423558 10.097039 9.830227 10.598392 2.496277 3.754823 3.110327 3.751042 2.489483 3.115519 0.000000 2.212320 2.857208 2.776640 3.503727 1.105710 4.211716 2.869175 5.237653 5.209910 4.199212 6.625795 7.611068 7.231978 8.926729 8.604777 9.375858 3.096846 3.809220 2.577505 4.384855 3.760191 3.812828 1.784426 0.000000 2.213021 2.856445 3.503984 2.779317 1.105817 4.208296 2.871527 5.235623 5.206188 4.200013 6.623610 7.763635 7.063395 9.056722 8.463418 9.373723 3.765029 4.385721 3.808401 3.813628 3.092716 2.585827 1.784398 1.793776 0.000000 2.768694 2.184948 2.949413 2.929743 4.281376 1.096438 3.423105 3.445224 2.157691 3.897436 4.697302 5.076830 5.883742 6.448692 7.102476 7.352187 3.845020 2.327026 3.502998 2.304588 3.834950 3.466516 4.923294 4.721543 4.713309 0.000000 2.830613 2.182095 3.933407 3.948883 2.521824 3.423374 1.094210 3.444455 3.899452 2.159056 4.697005 5.883048 5.076912 7.101693 6.448454 7.351582 4.693495 4.599723 3.797344 4.618015 4.702321 3.823953 3.604198 2.287515 2.302921 4.344915 0.000000 4.738834 3.454964 5.099814 5.076466 6.017677 2.165977 3.901338 2.181803 1.096184 3.424655 2.756654 2.779582 4.062223 4.071306 5.036544 5.048244 6.127435 4.561136 5.293662 4.540429 6.111287 5.245499 6.896347 6.227576 6.213492 2.466782 4.995283 0.000000 4.773822 3.451497 5.713221 5.733876 4.923477 3.897104 2.168030 2.178831 3.425235 1.096305 2.755108 4.060307 2.779342 5.034854 4.070919 5.047157 6.681922 6.032679 5.472820 6.059795 6.696882 5.505312 6.025589 4.652266 4.667290 4.993352 2.466124 4.340915 0.000000 6.487117 5.067803 6.699444 7.142090 7.561891 4.064040 5.026359 2.750105 2.776068 4.053404 2.181927 1.096072 3.435284 2.171016 3.914429 3.439031 7.786707 6.232598 6.556720 6.727273 8.174493 7.308807 8.530228 7.482377 7.764753 4.542813 6.019185 2.297423 4.553763 0.000000 6.509357 5.066992 7.533231 7.114093 6.871807 5.023456 4.068108 2.749430 4.055785 2.776660 2.181703 3.435126 1.096041 3.914332 2.171091 3.439057 8.538561 7.641100 7.450845 7.222648 8.167750 6.697051 7.962154 6.796555 6.467381 6.019686 4.543248 4.555665 2.298361 4.346412 0.000000 8.878378 7.397163 9.172787 9.495228 9.853491 6.465564 7.115961 4.709090 5.096751 5.896150 3.455327 2.173669 3.914632 1.095982 3.436680 2.179902 10.266377 8.725328 8.982441 9.081460 10.558526 9.533266 10.870484 9.721080 9.935663 6.965552 8.014403 4.567434 6.036839 2.492863 5.010306 0.000000 8.894927 7.396761 9.795133 9.482530 9.330379 7.112902 6.469554 4.708848 5.898364 5.096747 3.455327 3.914690 2.173632 3.436677 1.095980 2.179930 10.844973 9.780828 9.645568 9.465896 10.560968 9.084247 10.427314 9.193539 8.956735 8.015326 6.965525 6.038679 4.567703 5.010402 2.493045 4.346152 0.000000 9.885062 8.338763 10.490277 10.490201 10.602168 7.689531 7.693178 5.445780 6.304319 6.303091 3.954658 3.444599 3.444550 2.183347 2.183374 1.095655 11.589333 10.242677 10.297606 10.250640 11.589560 10.289041 11.686599 10.445302 10.443165 8.405165 8.404534 6.055717 6.054783 4.343709 4.343784 2.516048 2.516090 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:3,4,5,16,14,15,12,13,9,10,6,7,11,8,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34CC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;;s6s8;s7s8;s8;s11;s11;s12;s13;s14s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7294022 0.2178483 0.2046948 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= 7848 LenP2D= 25867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.03D-04 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -619.349520773902 -619.459710553715 -0.110189779813 -619.639517622997 -0.179807069282 -619.634980032582 0.004537590415 -619.647001224630 -0.012021192048 -619.647545737208 -0.000544512579 -619.647554028303 -0.000008291095 -619.647558951979 -0.000004923676 -619.647484953118 0.000073998861 -619.647485057204 -0.000000104086 -619.647485125127 -0.000000067923 -619.647485174226 -0.000000049098 -619.647485179660 -0.000000005434 -619.647485179833 -0.000000000173 -619.647485179872 -0.000000000039 -619.647485179879 -0.000000000007 -619.647485180 16 6.162008530052e+02 -3.409753836085e+03 1.187407606167e+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=190203053. 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= 5.43D+02 1.79D+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= 8.51D+01 2.53D+00. 102 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 3.15D-01 6.52D-02. 102 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 1.03D-04 1.24D-03. 57 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 4.24D-08 2.17D-05. 6 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 4.77D-12 1.58D-07. 1 vectors produced by pass 6 Test12= 7.92D-15 1.00D-09 XBig12= 1.41D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 472 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.446 -0.495 158.992 0.079 1.551 98.399 456.503 -1.229 335.518 0.172 0.369 158.097 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1880.900S 2017-07-12T04:57:06.000+02:00 -9.91920 -9.91480 -9.91148 -9.90884 -9.90487 -9.90481 -9.90408 -9.90264 -9.90260 -9.90115 -9.90065 -9.89940 -9.89884 -9.88201 -9.88148 -9.88144 -0.78628 -0.76951 -0.73729 -0.69264 -0.67537 -0.66815 -0.64382 -0.61511 -0.61316 -0.56355 -0.55382 -0.52700 -0.52253 -0.49017 -0.47083 -0.43561 -0.41521 -0.41382 -0.39227 -0.38923 -0.38787 -0.38632 -0.37401 -0.36985 -0.36482 -0.34622 -0.34142 -0.33180 -0.32656 -0.31707 -0.31145 -0.30801 -0.30172 -0.29374 -0.28721 -0.27929 -0.27262 -0.24053 -0.22442 -0.22189 -0.19510 -0.05738 -0.03800 -0.03129 -0.00452 0.07476 0.08565 0.09377 0.10281 0.11273 0.11402 0.12068 0.12347 0.13252 0.13350 0.13641 0.14354 0.14953 0.15073 0.16390 0.16648 0.17428 0.17744 0.18161 0.18515 0.19947 0.21023 0.21233 0.21341 0.21885 0.22490 0.22894 0.23850 0.24219 0.25755 0.26504 0.27495 0.28162 0.28345 0.28803 0.29633 0.31020 0.31319 0.31982 0.32685 0.33373 0.33997 0.35123 0.35568 0.36687 0.37035 0.37260 0.37326 0.37855 0.38581 0.39083 0.39548 0.39921 0.40309 0.40724 0.41202 0.42296 0.43843 0.43878 0.44894 0.45458 0.46291 0.46575 0.46960 0.47710 0.49671 0.50133 0.51519 0.53166 0.54418 0.56113 0.57975 0.59341 0.62153 0.62519 0.63055 0.64606 0.64658 0.65749 0.66599 0.71039 0.72810 0.77248 0.77672 0.82575 0.83615 0.88048 0.90777 0.92674 0.93223 0.93648 0.95427 0.96650 0.96899 0.99640 1.02292 1.03963 1.05658 1.06352 1.08450 1.08928 1.10369 1.13192 1.14069 1.14845 1.16201 1.16602 1.17941 1.19817 1.22015 1.25156 1.25863 1.27130 1.31789 1.31932 1.36133 1.45427 1.48608 1.51316 22.29653 22.44325 22.54183 22.55743 22.57564 22.58566 22.62348 22.63290 22.63569 22.66121 22.68176 22.71027 22.72424 22.74751 22.77666 22.80911 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 0.134401 0.497319 -0.700171 -0.698980 -0.748751 -0.411771 -0.429540 0.357006 -0.437062 -0.420087 0.337387 -0.397823 -0.398954 -0.237301 -0.237129 -0.243782 0.207334 0.216302 0.223264 0.215084 0.207309 0.223442 0.216827 0.216360 0.216973 0.224877 0.245265 0.234996 0.234503 0.237865 0.238118 0.224115 0.224122 0.228481 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 0.134401 0.497319 -0.053272 -0.053145 -0.098591 -0.186894 -0.184274 0.357006 -0.202065 -0.185584 0.337387 -0.159958 -0.160836 -0.013186 -0.013006 -0.015302 0.00000 2.73298342e-01 -1.82797340e-03 2.25464181e-04 2.78445718e+02 -4.95119045e-01 1.58992410e+02 7.86390813e-02 1.55104401e+00 9.83988738e+01 -4.7391 -2.1714 -0.0006 0.0003 0.0004 15.5947 39.1974 48.7829 75.1601 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 39.0088 48.7170 75.1583 91.6635 137.3783 198.1467 210.8592 227.3914 256.0168 268.4194 312.4801 314.0813 342.8765 375.2813 390.8890 404.8505 411.2918 434.5591 465.6846 514.0252 542.0620 573.8228 614.5046 639.2446 660.4141 702.0107 742.3766 752.6471 773.1707 835.1515 845.2353 846.1335 849.8674 917.5058 919.5859 931.5843 942.4207 960.4798 971.5730 973.0297 988.4126 992.5441 995.5241 1015.6953 1022.0727 1024.6479 1040.6173 1084.1738 1115.3514 1128.9477 1172.8063 1192.0209 1204.4570 1210.8616 1219.0937 1274.2064 1293.2613 1307.1547 1316.4897 1352.1436 1372.3322 1373.4728 1377.5823 1403.0953 1411.7691 1436.6426 1458.8403 1465.4470 1468.3601 1475.5899 1480.6104 1487.3836 1496.7266 1517.4937 1562.0670 1587.4383 1612.9405 1621.5153 2971.2233 2972.4207 2977.3464 3066.3927 3067.7270 3069.3980 3075.7662 3077.3930 3080.2068 3118.3620 3121.3418 3125.5005 3128.6615 3139.3259 3143.4624 3148.0064 3160.0472 3164.0419 3.1841 4.0077 3.6179 4.1993 3.4992 1.5786 1.8864 3.2921 1.7871 1.4493 1.1587 2.1328 2.7495 2.8396 3.2851 2.8505 2.9064 3.4722 3.2402 3.3174 3.3856 2.3654 6.4272 6.9565 5.3567 1.7462 2.7860 5.4897 2.1037 2.5245 1.5758 1.3105 1.2624 1.6215 1.5408 1.6265 1.2161 1.3476 1.3968 1.4398 4.9444 1.3123 6.0198 2.6174 1.5130 1.3958 1.9653 1.6223 2.2600 1.4816 1.0529 1.1153 3.0060 1.1817 2.3279 3.0303 3.0022 1.4333 1.3622 2.9862 2.2086 1.6196 1.3905 1.2024 3.5597 2.3655 1.0517 1.0515 1.1079 1.5060 1.2572 1.0508 1.0851 2.6084 5.9400 6.3892 6.0336 6.2810 1.0346 1.0347 1.0358 1.1000 1.0999 1.1007 1.0984 1.0996 1.0993 1.0862 1.0844 1.0876 1.0876 1.0922 1.0950 1.0962 1.0943 1.1015 0.0029 0.0056 0.0120 0.0208 0.0389 0.0365 0.0494 0.1003 0.0690 0.0615 0.0667 0.1240 0.1905 0.2356 0.2957 0.2753 0.2897 0.3863 0.4140 0.5164 0.5861 0.4589 1.4300 1.6748 1.3765 0.5070 0.9046 1.8322 0.7410 1.0374 0.6633 0.5528 0.5372 0.8042 0.7677 0.8316 0.6364 0.7325 0.7768 0.8032 2.8460 0.7617 3.5151 1.5909 0.9312 0.8634 1.2539 1.1235 1.6564 1.1126 0.8532 0.9337 2.5694 1.0208 2.0384 2.8988 2.9584 1.4429 1.3910 3.2168 2.4507 1.8001 1.5548 1.3947 4.1801 2.8766 1.3188 1.3304 1.4074 1.9320 1.6238 1.3696 1.4321 3.5389 8.5395 9.4861 9.2483 9.7302 5.3816 5.3864 5.4096 6.0938 6.0986 6.1096 6.1226 6.1356 6.1448 6.2235 6.2246 6.2599 6.2722 6.3420 6.3752 6.4005 6.4381 6.4971 0.1076 0.3803 0.0158 0.2166 0.0524 0.2020 0.0190 0.0056 0.1017 0.0123 0.0516 0.1216 0.0223 0.9781 0.3402 0.2965 0.0171 0.5386 0.3940 14.3434 2.5662 10.3700 0.0346 0.2423 3.7389 47.5486 30.3879 0.0688 53.8072 6.0961 31.7847 8.2712 0.0178 3.5823 1.4994 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