Gaussian 09 GINC-KIMIK2062 CBGUSER 000034581 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:16,14,15,13,12,10,11,9,8,4,2,3,7,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:32CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s5;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s1;s2;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14981.inp" -scrdir="/scratch/" chk=000034581.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000034581 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 2 3 7 17 4 18 19 5 20 21 6 22 23 6 8 9 10 11 12 24 13 25 14 26 15 27 13 28 29 16 30 16 31 32 1.536 1.5392 1.5175 1.1004 1.5288 1.0974 1.0968 1.5102 1.0978 1.0983 1.5081 1.0966 1.0972 1.407 1.4035 1.4032 1.3933 1.3933 1.3943 1.0874 1.3945 1.0874 1.3948 1.0867 1.3949 1.0845 1.3916 1.086 1.086 1.3948 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 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 7 1 1 1 4 4 18 1 1 1 5 5 20 2 2 2 6 6 22 3 3 6 4 4 5 1 1 10 5 5 12 6 6 13 7 7 14 7 7 15 8 8 13 9 9 12 10 10 16 11 11 16 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 7 17 7 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 6 8 8 5 9 9 10 11 11 12 24 24 13 25 25 14 26 26 15 27 27 13 28 28 12 29 29 16 30 30 16 31 31 15 32 32 109.7531 112.6013 106.8123 111.4943 108.4762 107.4875 110.3079 110.9994 111.2302 107.7327 109.1859 107.2659 113.1877 109.0275 110.1418 109.4221 107.7779 107.1008 113.2927 108.687 109.2616 109.8558 108.0655 107.5194 121.6494 118.9185 119.3749 121.6021 118.9555 119.3833 119.8916 119.8879 120.2206 120.6511 120.2181 119.1308 120.6602 120.2176 119.1222 119.8954 120.8033 119.3011 119.8874 122.5017 117.5983 119.9636 119.9932 120.0432 119.9479 120.0022 120.0498 119.9966 120.0078 119.9956 120.0025 120.0334 119.9634 119.9975 120.0051 119.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 3 3 17 17 1 1 1 18 18 18 19 19 19 1 1 20 20 21 21 2 2 22 22 23 23 3 3 8 8 3 3 6 6 4 4 5 5 1 1 11 11 1 1 10 10 5 5 24 24 6 6 25 25 7 7 26 26 7 7 27 27 8 8 28 28 10 10 30 30 11 11 31 31 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 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 10 11 10 11 10 11 6 22 23 6 22 23 6 22 23 6 8 6 8 6 8 5 9 5 9 5 9 4 9 4 9 12 24 12 24 13 25 13 25 14 26 14 26 15 27 15 27 13 28 13 28 12 29 12 29 16 30 16 30 16 31 16 31 9 29 9 29 15 32 15 32 14 32 14 32 62.7801 -56.5551 -175.9081 -172.3865 68.2782 -51.0748 -54.6238 -173.9591 66.6879 -47.4427 -169.4735 73.2814 -172.9127 65.0565 -52.1886 68.9173 -53.1135 -170.3586 146.1086 -33.8794 -90.0169 89.9952 28.7451 -151.2429 -47.7139 -170.1247 72.8222 73.5853 -48.8255 -165.8786 -170.2339 67.3553 -49.6978 18.7316 -164.0372 140.5415 -42.2272 -103.3235 73.9077 18.629 -164.1865 140.388 -42.4275 -102.5829 74.6016 -3.9119 178.9154 178.8692 1.6965 -178.5136 1.476 -1.2183 178.7714 -178.498 1.5129 -1.25 178.7609 -179.9834 0.1578 0.0045 -179.8542 179.9859 -1.3371 -0.002 178.675 0.2605 -179.7616 -179.7293 0.2486 0.2922 -179.7346 -179.7185 0.2546 -0.001 -179.9431 179.8598 -0.0823 -0.0039 179.6973 -178.7449 0.9563 0.2093 -179.7638 -179.7686 0.2583 -0.0049 -179.9077 179.9372 0.0344 0.0074 179.9102 -179.694 0.2088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7549 LenP2D= 25373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.11D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00419 0.00585 0.01100 0.01274 0.01621 0.01795 0.01952 0.02094 0.02102 0.02119 0.02157 0.02159 0.02164 0.02167 0.02169 0.02174 0.02176 0.02182 0.02193 0.02209 0.02697 0.03238 0.04018 0.04270 0.05006 0.05157 0.05371 0.05776 0.06263 0.07865 0.07996 0.09428 0.09565 0.09940 0.11433 0.14090 0.15260 0.15996 0.16000 0.16000 0.16001 0.16002 0.16003 0.16021 0.16108 0.18744 0.19284 0.21999 0.22005 0.22021 0.22487 0.23509 0.24085 0.24186 0.24909 0.27449 0.27667 0.28830 0.30964 0.31275 0.32242 0.33771 0.33931 0.33969 0.33996 0.34061 0.34088 0.34546 0.35119 0.35135 0.35229 0.35266 0.35270 0.35274 0.35278 0.35398 0.35837 0.40234 0.41567 0.42154 0.42950 0.44465 0.45150 0.45932 0.46044 0.46217 0.46729 0.46742 0.49111 RFO step: Lambda=-1.17144370D-08. 1 2 3 0.00408515 0.00000881 0.00000000 0.00000524 0.00000018 0.00000018 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.93441 2.93573 2.88469 2.09777 2.91653 2.09433 2.09016 2.88520 2.09199 2.09800 2.88570 2.09254 2.09872 2.68968 2.68118 2.68052 2.67999 2.68491 2.66528 2.07444 2.66528 2.07465 2.67213 2.07391 2.66826 2.07320 2.67391 2.07080 2.07089 2.67070 2.07136 2.67381 2.07153 2.07081 1.89868 1.97484 1.87108 1.94710 1.88300 1.88545 1.92900 1.90820 1.92130 1.91609 1.91954 1.86873 1.98110 1.91588 1.89178 1.91851 1.90489 1.84660 1.97806 1.92175 1.89938 1.91318 1.89773 1.84907 2.12160 2.08317 2.07826 2.11638 2.08794 2.07865 2.10577 2.11527 2.06211 2.11962 2.07536 2.08820 2.11959 2.07620 2.08739 2.11420 2.07994 2.08905 2.11136 2.09065 2.08117 2.08505 2.09785 2.10028 2.08517 2.09780 2.10022 2.09611 2.09216 2.09491 2.09885 2.09159 2.09274 2.08375 2.10004 2.09940 1.11032 -1.00071 -3.04892 -2.99848 1.17368 -0.87453 -0.92161 -3.03264 1.20234 -0.84366 -2.99830 1.27570 -3.03431 1.09423 -0.91495 1.18061 -0.97403 -2.98321 2.17117 -0.98038 -1.96419 1.16745 0.10261 -3.04894 -0.83434 -2.98427 1.27932 1.27199 -0.87794 -2.89754 -2.95932 1.17393 -0.84566 0.33052 -2.83005 2.48373 -0.67685 -1.78149 1.34112 0.30340 -2.86011 2.45805 -0.70546 -1.81118 1.30849 -0.04814 3.11526 3.11239 -0.00740 -3.11728 0.02418 0.00580 -3.13593 -3.11589 0.02604 0.00426 -3.13699 3.13256 -0.00962 0.00063 -3.14155 -3.13386 0.01233 -0.00198 -3.13898 -0.00083 -3.14148 3.14090 0.00025 0.00072 -3.14024 -3.14121 0.00101 0.00047 3.14130 -3.14053 0.00030 0.00224 -3.13978 3.13927 -0.00276 -0.00246 3.13851 3.13820 -0.00402 -0.00024 3.14062 -3.14107 -0.00021 -0.00110 3.14122 3.14092 0.00006 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00020 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00001 -0.00002 -0.00003 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-0.00037 -0.00059 -0.00054 -0.00076 0.00020 0.00031 0.00019 0.00030 0.00020 0.00031 0.00007 -0.00004 0.00029 0.00018 0.00012 0.00005 -0.00009 -0.00016 -0.00026 -0.00011 -0.00016 -0.00001 0.00084 0.00092 -0.00004 0.00004 -0.00081 -0.00108 0.00007 -0.00020 -0.00003 -0.00007 0.00004 0.00001 0.00004 0.00010 -0.00011 -0.00004 -0.00002 0.00006 -0.00010 -0.00002 -0.00005 -0.00010 0.00022 0.00017 0.00006 -0.00001 0.00009 0.00003 0.00004 -0.00001 -0.00004 -0.00009 -0.00001 0.00005 0.00004 0.00010 0.00006 0.00010 0.00000 -0.00001 -0.00005 -0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00008 0.00004 -0.00008 0.00001 -0.00001 -0.00004 -0.00005 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00014 -0.00004 -0.00002 0.00001 -0.00009 0.00000 -0.00005 0.00003 -0.00006 0.00002 0.00006 0.00000 0.00005 -0.00005 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0.00000 0.00005 -0.00018 0.00002 -0.00013 0.00007 0.00011 -0.00008 0.00004 -0.00015 0.00022 -0.00009 -0.00001 -0.00002 -0.00008 0.00000 0.00000 0.00000 0.00002 -0.00005 -0.00003 -0.00001 0.00001 -0.00003 0.00003 0.00002 0.00004 -0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00004 0.00000 0.00001 0.00004 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00014 -0.00055 -0.00013 0.00040 0.00012 0.00003 0.00000 -0.00010 -0.00015 0.00019 0.00007 -0.00001 0.00022 -0.00007 0.00014 -0.00005 -0.00021 -0.00006 -0.00010 0.00005 -0.00005 0.00002 0.00009 0.00000 0.00013 -0.00011 -0.00002 -0.00008 0.00007 0.00001 0.00010 -0.00008 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00002 -0.00002 0.00004 0.00003 -0.00006 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00027 -0.00044 -0.00028 -0.00004 -0.00021 -0.00005 -0.00041 -0.00058 -0.00042 0.00110 0.00106 0.00108 0.00143 0.00139 0.00141 0.00108 0.00104 0.00106 -0.00663 -0.00568 -0.00656 -0.00561 -0.00616 -0.00521 -0.00067 -0.00066 -0.00067 -0.00068 -0.00066 -0.00067 -0.00053 -0.00052 -0.00053 -0.00099 -0.00114 -0.00095 -0.00111 -0.00117 -0.00132 0.00081 0.00093 0.00082 0.00094 0.00088 0.00100 0.00005 -0.00006 0.00021 0.00010 0.00007 0.00005 -0.00008 -0.00010 -0.00015 -0.00014 -0.00004 -0.00003 0.00096 0.00103 0.00004 0.00011 -0.00100 -0.00123 -0.00007 -0.00030 0.00001 -0.00004 0.00003 -0.00002 -0.00003 0.00000 -0.00004 -0.00001 0.00006 0.00009 0.00000 0.00003 0.00000 0.00002 0.00023 0.00025 0.00004 0.00002 0.00010 0.00007 -0.00013 0.00000 -0.00017 -0.00003 0.00010 -0.00003 0.00008 -0.00005 2.93464 2.93563 2.88467 2.09775 2.91645 2.09433 2.09016 2.88520 2.09201 2.09795 2.88567 2.09253 2.09873 2.68965 2.68122 2.68054 2.68003 2.68489 2.66525 2.07444 2.66526 2.07465 2.67209 2.07390 2.66827 2.07323 2.67393 2.07080 2.07088 2.67073 2.07136 2.67377 2.07153 2.07080 1.89882 1.97429 1.87094 1.94749 1.88312 1.88548 1.92900 1.90810 1.92116 1.91628 1.91961 1.86872 1.98132 1.91581 1.89192 1.91846 1.90468 1.84655 1.97795 1.92180 1.89933 1.91319 1.89781 1.84908 2.12172 2.08306 2.07824 2.11631 2.08801 2.07866 2.10587 2.11519 2.06209 2.11964 2.07534 2.08820 2.11960 2.07618 2.08741 2.11418 2.07992 2.08909 2.11138 2.09058 2.08121 2.08505 2.09786 2.10027 2.08516 2.09782 2.10021 2.09613 2.09218 2.09487 2.09883 2.09158 2.09278 2.08375 2.10002 2.09942 1.11006 -1.00115 -3.04920 -2.99852 1.17346 -0.87459 -0.92202 -3.03322 1.20191 -0.84256 -2.99725 1.27679 -3.03288 1.09562 -0.91354 1.18169 -0.97299 -2.98215 2.16453 -0.98606 -1.97075 1.16184 0.09645 -3.05415 -0.83501 -2.98493 1.27865 1.27132 -0.87860 -2.89821 -2.95985 1.17341 -0.84619 0.32954 -2.83119 2.48277 -0.67796 -1.78266 1.33979 0.30422 -2.85918 2.45887 -0.70453 -1.81030 1.30949 -0.04808 3.11520 3.11260 -0.00731 -3.11721 0.02423 0.00572 -3.13603 -3.11605 0.02590 0.00422 -3.13703 3.13353 -0.00859 0.00067 -3.14145 -3.13486 0.01110 -0.00205 -3.13928 -0.00082 -3.14153 3.14093 0.00022 0.00070 -3.14025 -3.14125 0.00099 0.00053 3.14140 -3.14054 0.00033 0.00224 -3.13976 3.13949 -0.00251 -0.00241 3.13853 3.13829 -0.00395 -0.00037 3.14063 -3.14124 -0.00024 -0.00099 3.14119 3.14101 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.021452 0.004085 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.155741e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 2 3 7 17 4 18 19 5 20 21 6 22 23 6 8 9 10 11 12 24 13 25 14 26 15 27 13 28 29 16 30 16 31 32 1.5528 1.5535 1.5265 1.1101 1.5434 1.1083 1.1061 1.5268 1.107 1.1102 1.527 1.1073 1.1106 1.4233 1.4188 1.4185 1.4182 1.4208 1.4104 1.0977 1.4104 1.0979 1.414 1.0975 1.412 1.0971 1.415 1.0958 1.0959 1.4133 1.0961 1.4149 1.0962 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 1 1 1 4 4 18 1 1 1 5 5 20 2 2 2 6 6 22 3 3 6 4 4 5 1 1 10 5 5 12 6 6 13 7 7 14 7 7 15 8 8 13 9 9 12 10 10 16 11 11 16 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 7 17 7 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 6 8 8 5 9 9 10 11 11 12 24 24 13 25 25 14 26 26 15 27 27 13 28 28 12 29 29 16 30 30 16 31 31 15 32 32 108.7866 113.1502 107.2047 111.5604 107.8877 108.0281 110.5236 109.3318 110.0826 109.7839 109.9817 107.0703 113.5087 109.772 108.3908 109.9224 109.1422 105.8026 113.3343 110.1082 108.8263 109.6169 108.7318 105.944 121.5585 119.3571 119.0756 121.2598 119.6304 119.0981 120.6516 121.1959 118.1501 121.4455 118.9092 119.6453 121.4436 118.9577 119.5987 121.1346 119.1717 119.6937 120.9717 119.7852 119.2425 119.4647 120.1981 120.3372 119.4712 120.1952 120.3336 120.0984 119.872 120.0295 120.2551 119.8395 119.9054 119.39 120.3233 120.2867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 3 3 17 17 1 1 1 18 18 18 19 19 19 1 1 20 20 21 21 2 2 22 22 23 23 3 3 8 8 3 3 6 6 4 4 5 5 1 1 11 11 1 1 10 10 5 5 24 24 6 6 25 25 7 7 26 26 7 7 27 27 8 8 28 28 10 10 30 30 11 11 31 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 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 10 11 10 11 10 11 6 22 23 6 22 23 6 22 23 6 8 6 8 6 8 5 9 5 9 5 9 4 9 4 9 12 24 12 24 13 25 13 25 14 26 14 26 15 27 15 27 13 28 13 28 12 29 12 29 16 30 16 30 16 31 16 31 9 29 9 29 15 32 15 32 14 32 14 63.6169 -57.3363 -174.6901 -171.8001 67.2467 -50.1071 -52.8042 -173.7574 68.8888 -48.3383 -171.7901 73.0924 -173.8534 62.6948 -52.4227 67.6439 -55.8079 -170.9254 124.3987 -56.1718 -112.5395 66.89 5.8792 -174.6913 -47.8041 -170.9861 73.2995 72.8799 -50.3022 -166.0166 -169.5565 67.2614 -48.453 18.9376 -162.1501 142.3071 -38.7806 -102.0719 76.8404 17.3836 -163.8722 140.8357 -40.4201 -103.7731 74.9711 -2.7581 178.4912 178.3267 -0.4241 -178.607 1.3851 0.3325 -179.6754 -178.5274 1.4919 0.2441 -179.7366 179.4826 -0.5513 0.0361 -179.9978 -179.5568 0.7064 -0.1134 -179.8503 -0.0475 -179.9938 179.9605 0.0141 0.0414 -179.9227 -179.9781 0.0578 0.0267 179.9834 -179.9392 0.0174 0.1284 -179.8962 179.8666 -0.158 -0.1408 179.8233 179.8054 -0.2305 -0.0137 179.9445 -179.9703 -0.0121 -0.0629 179.9789 179.9617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 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:16,14,15,13,12,10,11,9,8,4,2,3,7,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:32CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s5;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s1;s2;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.535961 0.000000 1.539229 2.515242 0.000000 2.515220 1.528795 2.990909 0.000000 2.545642 2.887986 1.510156 2.545097 0.000000 2.893913 2.536699 2.547523 1.508072 1.406958 0.000000 1.517532 2.540406 2.526631 3.875781 3.878969 4.373094 0.000000 3.829523 4.282418 2.510062 3.822858 1.403546 2.426266 5.029783 0.000000 4.287691 3.819951 3.825006 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0.51714 0.25161 0.51528 0.24115 0.51768 0.25541 0.51679 0.25566 0.52140 0.23918 0.52164 0.23993 0.52124 0.23701 0.52237 0.24302 0.52127 0.24874 0.52137 0.24861 0.52122 0.24961 0.52150 0.25027 0.52080 0.24789 0.2318 0.2654 0.0791 0.3612 -90.2860 -90.3658 -93.9280 -2.0268 -0.9103 -1.8407 1.2406 1.1608 -2.4013 -2.0268 -0.9103 -1.8407 2.9342 -5.8982 1.6640 -17.1257 -11.5470 -6.6822 18.5763 0.6470 0.2778 -17.8442 -4747.0655 -742.6601 -337.8477 -51.3823 -31.1127 18.6114 8.1713 -5.6748 -13.0089 -970.8658 -952.9459 -181.1665 -25.2576 17.5117 -2.1276 0 0 0 0 0 0 0 0 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:16,14,15,13,12,10,11,9,8,4,2,3,7,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:32CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s5;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s1;s2;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.552824 0.000000 1.553519 2.525559 0.000000 2.544341 1.543363 3.015454 0.000000 2.576182 2.911105 1.526780 2.571655 0.000000 2.931204 2.565320 2.575177 1.527047 1.423316 0.000000 1.526511 2.570080 2.546879 3.915764 3.917350 4.422059 0.000000 3.871634 4.322972 2.543248 3.862369 1.418822 2.449821 5.080470 0.000000 4.340910 3.866422 3.864387 2.546713 2.449798 1.418468 5.839343 2.802637 0.000000 2.559077 3.697967 3.589171 4.909996 4.932142 5.452315 1.418188 6.007689 6.837205 0.000000 2.568206 3.136437 3.195916 4.617191 4.573872 5.110813 1.420794 5.663534 6.503051 2.435396 0.000000 5.028074 5.204690 3.853339 4.373102 2.467836 2.846593 6.353933 1.410406 2.440308 7.287727 6.946979 0.000000 5.218047 5.019917 4.372831 3.855720 2.846677 2.467505 6.675047 2.440226 1.410408 7.648123 7.308444 1.414973 0.000000 3.865083 4.882246 4.782321 6.211867 6.213880 6.791859 2.466672 7.232669 8.193132 1.414028 2.819935 8.560835 8.987259 0.000000 3.868439 4.467803 4.491825 5.979687 5.930653 6.517709 2.465181 6.946979 7.913311 2.816779 1.411980 8.270155 8.697175 2.441723 0.000000 4.382522 5.200387 5.155886 6.670600 6.642314 7.252568 2.856054 7.647821 8.670396 2.449729 2.451306 9.002301 9.458584 1.413275 1.414917 0.000000 1.110090 2.159468 2.169129 2.688466 2.866804 3.084070 2.147421 4.076852 4.380693 2.600897 3.455045 5.131859 5.257129 4.012912 4.611604 4.839683 0.000000 2.186075 1.108271 2.730014 2.183604 3.146269 2.925733 2.877134 4.453030 4.142777 4.200508 2.925023 5.335831 5.207663 5.213883 4.248107 5.238639 3.078421 0.000000 2.194118 1.106066 3.493413 2.184497 3.974119 3.506405 2.755681 5.392418 4.709751 3.637480 3.305478 6.242611 5.957131 4.700629 4.444798 5.041609 2.553835 1.780817 0.000000 2.191457 3.489078 1.107033 3.957392 2.169894 3.401264 2.817601 2.713599 4.569577 3.506355 3.575505 4.094058 4.856677 4.623994 4.675194 5.121196 2.472366 3.780149 4.348257 0.000000 2.175843 2.854609 1.110213 3.567786 2.162243 3.170208 2.715921 2.954360 4.392060 3.937146 2.830346 4.248529 4.835160 4.917631 4.081299 4.981641 3.076184 2.613945 3.812605 1.768472 0.000000 3.503777 2.187059 3.945502 1.107324 3.389991 2.166434 4.744053 4.561912 2.722233 5.799400 5.241462 4.855691 4.099990 7.029508 6.572657 7.367898 3.745616 2.463679 2.574001 4.955145 4.305607 0.000000 2.885300 2.172931 3.586487 1.110592 3.173679 2.157438 4.221309 4.391674 2.938727 4.939988 5.157709 4.827979 4.234971 6.281309 6.451604 6.939480 2.590133 3.082879 2.435816 4.343599 4.342982 1.770656 0.000000 4.211202 4.940601 2.723362 4.741798 2.173471 3.440549 5.177977 1.097748 3.900380 6.012956 5.685294 2.173921 3.434813 7.123027 6.846609 7.495607 4.457033 5.013496 6.002434 2.516294 2.976283 5.506978 5.264761 0.000000 4.961580 4.212780 4.745430 2.729896 3.440917 2.173773 6.449917 3.900490 1.097856 7.428097 7.109410 3.434656 2.173509 8.785238 8.514247 9.271310 4.946056 4.514321 4.872264 5.517893 5.262561 2.535801 2.955433 4.998231 0.000000 2.754354 3.943074 3.790167 4.888916 4.943335 5.394337 2.175537 5.974570 6.701754 1.097463 3.430874 7.177090 7.494734 2.177465 3.914237 3.441658 2.329995 4.670412 3.873619 3.590334 4.401940 5.851695 4.692860 6.026634 7.265204 0.000000 2.779078 2.960106 3.110796 4.360455 4.296676 4.772008 2.184231 5.352539 6.090704 3.434216 1.097088 6.557763 6.874759 3.916949 2.170427 3.439484 3.835833 2.378805 3.307485 3.719250 2.465944 4.831965 5.102286 5.440210 6.682806 4.343598 0.000000 5.998597 6.267694 4.721148 5.468871 3.457547 3.942387 7.255519 2.178269 3.437003 8.145543 7.812707 1.095818 2.183873 9.378739 9.088849 9.808529 6.089944 6.359264 7.317010 4.798181 5.040511 5.931673 5.899951 2.504580 4.344497 8.023478 7.420372 0.000000 6.281419 5.992904 5.468648 4.724557 3.942517 3.457223 7.752542 3.436963 2.178280 8.715210 8.379443 2.183873 1.095866 10.065172 9.773038 10.546118 6.278456 6.166159 6.879767 5.932426 5.907346 4.808157 5.023882 4.344835 2.503839 8.526505 7.914356 2.521910 0.000000 4.736535 5.790386 5.660377 7.037650 7.051223 7.624160 3.455159 8.024932 8.999193 2.178276 3.916033 9.339223 9.777540 1.096117 3.437385 2.179292 4.686490 6.219937 5.540047 5.382545 5.893438 7.884832 6.976320 7.881948 9.577600 2.503609 5.013061 10.130372 10.843228 0.000000 4.743181 5.162562 5.221635 6.672268 6.605061 7.187939 3.454481 7.564575 8.544279 3.912972 2.176157 8.863100 9.301329 3.436369 1.096205 2.179509 5.583112 4.737425 5.152213 5.462410 4.621281 7.151354 7.249645 7.435236 9.134018 5.010433 2.493366 9.650921 10.359136 4.345521 0.000000 5.478345 6.262070 6.214928 7.746895 7.713100 8.343144 3.951878 8.681007 9.760423 3.444538 3.445028 10.048776 10.536897 2.182198 2.183287 1.095825 5.913751 6.254798 6.048418 6.130024 5.986508 8.414564 8.007831 8.472781 10.358745 4.348372 4.343398 10.828479 11.626026 2.515083 2.514109 0.000000 1.5875044 0.2470938 0.2337959 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7522 LenP2D= 25209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.50D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -618.172635997612 -618.280030381360 -0.107394383748 -618.445146275541 -0.165115894181 -618.444684378652 0.000461896889 -618.446866166732 -0.002181788080 -618.447187226762 -0.000321060030 -618.447205634910 -0.000018408148 -618.447202148570 0.000003486340 -618.447202195710 -0.000000047141 -618.447202350652 -0.000000154942 -618.447202434813 -0.000000084161 -618.447202437891 -0.000000003078 -618.447202437986 -0.000000000095 -618.447202438024 -0.000000000038 -618.447202438024 0.000000000000 -618.447202438 15 6.159443577764e+02 -3.422484464501e+03 1.194477481260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.12060027e-02 1.04432012e-01 3.11089903e-02 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 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 0.004854806 0.004448194 -0.002495748 -0.005376238 0.000661783 0.001343337 -0.000823391 0.000612695 0.004008184 0.002891368 0.001095973 -0.001544753 0.004716560 -0.002363206 -0.002748385 0.000468770 0.005294838 0.003688491 -0.025977056 0.005754339 0.003923185 0.000451117 -0.004040327 -0.000115227 -0.002699536 0.003024812 -0.000203402 0.003645734 -0.006100560 0.006951537 0.006778991 0.002606996 -0.012117497 -0.004644296 -0.013064089 -0.003340243 -0.012297544 0.006889402 0.001891729 0.005967476 -0.007045246 0.007536575 0.005043319 0.003112286 -0.008178849 0.013919973 -0.001794666 -0.002545175 -0.002703587 -0.001701173 0.006000060 0.002141555 -0.001299964 -0.006594524 0.005342860 0.002927990 0.001869576 0.001961965 -0.006058476 0.000281571 0.005826280 -0.000506014 -0.005828636 -0.004315741 0.005970746 -0.000261072 -0.000058134 0.003663385 0.007581413 0.004075976 -0.005656793 -0.000790397 -0.000743035 0.006868463 0.001097994 -0.004765028 -0.001458056 0.005372296 -0.006453049 0.004105008 -0.001655701 -0.004340103 -0.005284036 -0.001234470 -0.006871553 0.001145271 0.000233635 0.003961962 -0.003653203 0.004309209 0.003206898 0.002761693 -0.005477311 0.006812681 -0.000918067 -0.000957402 0.025977056 0.005514451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -618.455380640754 -618.455470699915 -0.000090059161 -618.455470798552 -0.000000098637 -618.455536400376 -0.000065601824 -618.455536187056 0.000000213321 -618.455536628362 -0.000000441306 -618.455536678657 -0.000000050295 -618.455536684562 -0.000000005906 -618.455536684764 -0.000000000202 -618.455536684817 -0.000000000053 -618.455536684823 -0.000000000005 -618.455536685 11 6.150517914544e+02 -3.396365757789e+03 1.181930559145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.75412 0.53370 0.91258 0.77012 0.92089 0.01392 0.22466 0.13338 1.17442 0.81417 0.75437 0.53587 0.92983 0.77507 0.89843 0.14189 0.22300 -0.00020 0.51662 0.26331 0.51441 0.27639 0.51413 0.26215 0.51296 0.25307 0.51149 0.25788 0.51287 0.26256 0.51109 0.26774 0.51679 0.25084 0.51690 0.25278 0.51664 0.25069 0.51698 0.25601 0.51644 0.25824 0.51652 0.25823 0.51638 0.25984 0.51648 0.26087 0.51603 0.25674 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 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 -0.225443 -0.465561 -0.593466 -0.556663 0.288167 0.291844 0.523702 -0.393627 -0.396197 -0.468996 -0.392458 -0.250828 -0.248397 -0.223235 -0.251893 -0.246859 0.220072 0.209191 0.223717 0.233969 0.230629 0.224573 0.221171 0.232363 0.230322 0.232668 0.227004 0.225316 0.225253 0.223780 0.222658 0.227223 0.00000 1.05139822e-01 1.23089364e-01 5.23168295e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2672 0.3129 0.1330 0.4324 -89.5781 -92.8033 -92.4541 -2.0678 -0.6049 0.3602 2.0337 -1.1915 -0.8423 -2.0678 -0.6049 0.3602 6.5436 -3.7250 4.2446 -23.4037 -12.3086 -2.7333 24.3449 -0.2413 0.1435 -15.9277 -4849.4637 -679.5874 -408.6122 -42.7370 -29.9570 35.3928 -30.7322 -27.9994 -60.8037 -1018.2612 -968.6299 -191.6279 -13.3383 10.0353 0.0542 0 -618.4555367 3.866E-9 9.845E-6 1.5120233,-0.8858159,-0.6262074,-1.5373886,-0.4497547,0.2677649 C01 [X(C16H16)] 0.1051398 0.1230894 0.0523168 @ 0.000033193 -0.000004362 0.000014626 -0.000027109 0.000024332 0.000004107 -0.000028539 -0.000002718 -0.000021934 0.000004383 -0.000007965 -0.000007271 0.000020241 0.000014962 0.000008638 -0.000005296 0.000000317 0.000001909 -0.000009304 -0.000004969 -0.000019112 -0.000006291 -0.000006846 -0.000013531 -0.000007976 0.000000146 -0.000003532 0.000020063 -0.000007894 0.000010808 -0.000009197 0.000006419 0.000012700 0.000006959 -0.000004088 -0.000002970 -0.000000883 0.000004385 0.000000960 -0.000021516 -0.000001502 0.000008339 0.000023616 -0.000006574 0.000001913 -0.000000630 0.000011105 -0.000019822 -0.000001775 0.000002616 -0.000004337 -0.000001614 0.000000010 0.000006697 0.000002817 -0.000003719 0.000004827 0.000004206 0.000001295 0.000004403 0.000000159 0.000000771 0.000008416 -0.000000329 -0.000003158 0.000015010 0.000007049 -0.000009770 0.000006375 -0.000000778 0.000002357 -0.000006071 0.000000760 -0.000003544 0.000003878 -0.000001194 -0.000002594 -0.000004439 -0.000003683 -0.000002883 -0.000002862 -0.000000696 0.000002090 -0.000005513 0.000000436 -0.000002443 0.000000377 0.000004929 -0.000004512 -0.000006413 -0.000001527 0.000009324 0.000001993 -0.000000473 -0.000000590 0.000001831 192.17119999999994 AuxInfo=1/0/N:16,14,15,13,12,10,11,9,8,4,2,3,7,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:32CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s5;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s1;s2;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000034581 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:16,14,15,13,12,10,11,9,8,4,2,3,7,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:32CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s5;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s1;s2;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10075.inp" -scrdir="/scratch/" chk=000034581-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 000034581 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000285 0.000055 0.050504 0.014248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.278660e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 980.9278949986 192 448 192 56 56 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 32 32 32 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 0 192.17119999999994 AuxInfo=1/0/N:16,14,15,13,12,10,11,9,8,4,2,3,7,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:32CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s5;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s1;s2;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.552824 0.000000 1.553518 2.525558 0.000000 2.544341 1.543363 3.015453 0.000000 2.576182 2.911104 1.526780 2.571655 0.000000 2.931204 2.565320 2.575177 1.527047 1.423316 0.000000 1.526511 2.570080 2.546880 3.915764 3.917351 4.422059 0.000000 3.871634 4.322971 2.543248 3.862369 1.418822 2.449821 5.080471 0.000000 4.340910 3.866421 3.864387 2.546712 2.449798 1.418467 5.839343 2.802636 0.000000 2.559077 3.697966 3.589171 4.909995 4.932142 5.452315 1.418187 6.007689 6.837204 0.000000 2.568205 3.136437 3.195916 4.617191 4.573871 5.110812 1.420794 5.663534 6.503050 2.435396 0.000000 5.028074 5.204689 3.853339 4.373101 2.467836 2.846593 6.353933 1.410405 2.440308 7.287726 6.946978 0.000000 5.218047 5.019917 4.372831 3.855720 2.846678 2.467505 6.675048 2.440226 1.410408 7.648123 7.308444 1.414974 0.000000 3.865083 4.882246 4.782322 6.211867 6.213881 6.791859 2.466672 7.232670 8.193132 1.414028 2.819936 8.560835 8.987260 0.000000 3.868439 4.467803 4.491826 5.979687 5.930653 6.517709 2.465181 6.946980 7.913311 2.816779 1.411981 8.270155 8.697175 2.441724 0.000000 4.382523 5.200387 5.155886 6.670601 6.642314 7.252568 2.856054 7.647822 8.670396 2.449730 2.451306 9.002300 9.458585 1.413275 1.414917 0.000000 1.110090 2.159467 2.169128 2.688466 2.866804 3.084071 2.147420 4.076853 4.380693 2.600897 3.455044 5.131859 5.257129 4.012912 4.611603 4.839682 0.000000 2.186075 1.108271 2.730014 2.183604 3.146269 2.925733 2.877134 4.453030 4.142776 4.200508 2.925023 5.335831 5.207663 5.213884 4.248108 5.238640 3.078421 0.000000 2.194118 1.106066 3.493413 2.184497 3.974119 3.506405 2.755680 5.392418 4.709751 3.637479 3.305478 6.242610 5.957131 4.700629 4.444798 5.041610 2.553834 1.780817 0.000000 2.191456 3.489078 1.107034 3.957391 2.169894 3.401264 2.817602 2.713599 4.569577 3.506355 3.575505 4.094057 4.856677 4.623994 4.675194 5.121197 2.472366 3.780149 4.348257 0.000000 2.175843 2.854609 1.110213 3.567785 2.162243 3.170208 2.715922 2.954360 4.392059 3.937146 2.830346 4.248529 4.835160 4.917632 4.081300 4.981641 3.076184 2.613945 3.812605 1.768472 0.000000 3.503776 2.187059 3.945501 1.107324 3.389991 2.166434 4.744053 4.561912 2.722233 5.799399 5.241462 4.855691 4.099990 7.029508 6.572657 7.367898 3.745615 2.463678 2.574000 4.955144 4.305607 0.000000 2.885301 2.172931 3.586487 1.110593 3.173679 2.157439 4.221310 4.391674 2.938726 4.939988 5.157710 4.827979 4.234972 6.281310 6.451604 6.939481 2.590133 3.082879 2.435816 4.343599 4.342983 1.770656 0.000000 4.211202 4.940601 2.723362 4.741797 2.173471 3.440549 5.177978 1.097749 3.900380 6.012956 5.685294 2.173921 3.434814 7.123028 6.846609 7.495607 4.457033 5.013496 6.002434 2.516294 2.976283 5.506978 5.264762 0.000000 4.961580 4.212780 4.745429 2.729896 3.440916 2.173773 6.449917 3.900490 1.097856 7.428096 7.109410 3.434655 2.173508 8.785238 8.514248 9.271311 4.946056 4.514321 4.872264 5.517893 5.262561 2.535802 2.955433 4.998231 0.000000 2.754354 3.943073 3.790167 4.888916 4.943335 5.394337 2.175536 5.974570 6.701754 1.097463 3.430874 7.177089 7.494734 2.177465 3.914237 3.441658 2.329994 4.670412 3.873618 3.590334 4.401940 5.851694 4.692860 6.026634 7.265204 0.000000 2.779078 2.960106 3.110796 4.360455 4.296676 4.772008 2.184231 5.352539 6.090704 3.434215 1.097088 6.557762 6.874759 3.916949 2.170426 3.439484 3.835833 2.378806 3.307486 3.719250 2.465944 4.831965 5.102287 5.440210 6.682807 4.343598 0.000000 5.998596 6.267693 4.721148 5.468871 3.457547 3.942387 7.255520 2.178269 3.437003 8.145542 7.812706 1.095819 2.183874 9.378739 9.088849 9.808529 6.089944 6.359264 7.317010 4.798180 5.040511 5.931673 5.899952 2.504579 4.344497 8.023477 7.420372 0.000000 6.281419 5.992903 5.468647 4.724556 3.942516 3.457223 7.752542 3.436962 2.178280 8.715209 8.379442 2.183873 1.095865 10.065172 9.773037 10.546117 6.278456 6.166158 6.879766 5.932425 5.907345 4.808156 5.023882 4.344835 2.503838 8.526505 7.914355 2.521910 0.000000 4.736535 5.790386 5.660377 7.037650 7.051223 7.624160 3.455159 8.024933 8.999193 2.178276 3.916033 9.339222 9.777540 1.096116 3.437386 2.179293 4.686489 6.219937 5.540047 5.382546 5.893438 7.884831 6.976320 7.881948 9.577600 2.503609 5.013061 10.130372 10.843227 0.000000 4.743181 5.162562 5.221635 6.672268 6.605062 7.187939 3.454481 7.564576 8.544279 3.912972 2.176157 8.863100 9.301330 3.436370 1.096205 2.179509 5.583112 4.737426 5.152214 5.462411 4.621282 7.151354 7.249646 7.435236 9.134019 5.010433 2.493366 9.650921 10.359136 4.345521 0.000000 5.478344 6.262070 6.214928 7.746894 7.713100 8.343143 3.951877 8.681007 9.760423 3.444538 3.445028 10.048775 10.536897 2.182198 2.183287 1.095824 5.913750 6.254798 6.048418 6.130024 5.986508 8.414563 8.007831 8.472780 10.358745 4.348372 4.343398 10.828478 11.626025 2.515083 2.514109 0.000000 C16H16 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 0 192.17119999999994 AuxInfo=1/0/N:16,14,15,13,12,10,11,9,8,4,2,3,7,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:32CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s5;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s1;s2;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5875047 0.2470937 0.2337959 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= 8256 NPrTT= 42000 LenC2= 7522 LenP2D= 25209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.50D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -618.205366848196 -618.302432131757 -0.097065283560 -618.453773814067 -0.151341682310 -618.453770161827 0.000003652240 -618.455407546350 -0.001637384523 -618.455494060752 -0.000086514402 -618.455512240546 -0.000018179794 -618.455556043420 -0.000043802874 -618.455556176358 -0.000000132938 -618.455556255677 -0.000000079319 -618.455556373740 -0.000000118063 -618.455556378582 -0.000000004843 -618.455556378758 -0.000000000176 -618.455556378812 -0.000000000054 -618.455556378802 0.000000000010 -618.455556379 15 6.150516544202e+02 -3.396365574253e+03 1.181930468456e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256534. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.69D-15 1.01D-09 XBig12= 3.73D+02 8.07D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.69D-15 1.01D-09 XBig12= 7.82D+01 1.52D+00. 96 vectors produced by pass 2 Test12= 7.69D-15 1.01D-09 XBig12= 3.13D-01 5.43D-02. 96 vectors produced by pass 3 Test12= 7.69D-15 1.01D-09 XBig12= 6.13D-05 7.98D-04. 55 vectors produced by pass 4 Test12= 7.69D-15 1.01D-09 XBig12= 1.38D-08 1.12D-05. 3 vectors produced by pass 5 Test12= 7.69D-15 1.01D-09 XBig12= 1.48D-12 9.29D-08. 3 vectors produced by pass 6 Test12= 7.69D-15 1.01D-09 XBig12= 7.81D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 445 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.707 -5.501 135.132 -0.412 1.391 121.105 379.590 -19.045 255.894 -0.781 5.130 242.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1919S 2017-05-10T01:42:31.000+02:00 -9.91040 -9.90638 -9.90635 -9.90610 -9.90411 -9.90397 -9.90289 -9.90131 -9.90108 -9.89844 -9.89813 -9.89726 -9.89650 -9.89613 -9.89605 -9.89346 -0.78434 -0.77249 -0.73604 -0.69612 -0.68246 -0.67091 -0.65322 -0.63698 -0.57201 -0.55540 -0.54213 -0.53417 -0.51886 -0.48661 -0.45899 -0.44463 -0.42021 -0.41494 -0.39784 -0.39570 -0.38641 -0.37687 -0.37341 -0.36898 -0.35596 -0.34759 -0.34101 -0.33320 -0.32023 -0.30736 -0.30447 -0.29988 -0.29663 -0.28153 -0.27375 -0.26710 -0.22345 -0.21466 -0.21339 -0.20622 -0.03728 -0.03316 -0.03249 -0.02516 0.08389 0.09202 0.09457 0.10053 0.10584 0.11332 0.11605 0.12531 0.12668 0.13301 0.13880 0.14060 0.14849 0.15856 0.16517 0.17048 0.17513 0.17941 0.18802 0.19021 0.20750 0.21620 0.21865 0.22106 0.23371 0.24374 0.24727 0.25152 0.25784 0.26740 0.28030 0.28807 0.29000 0.29692 0.31004 0.31742 0.32167 0.32786 0.33450 0.34648 0.35172 0.35468 0.35664 0.36310 0.37198 0.37817 0.38388 0.39311 0.39552 0.39991 0.40512 0.40956 0.41434 0.42128 0.42415 0.43235 0.43714 0.44026 0.44543 0.44950 0.47427 0.48144 0.49657 0.50338 0.50736 0.52124 0.54749 0.55943 0.56200 0.58011 0.58497 0.60360 0.60864 0.62411 0.63171 0.64032 0.66363 0.68169 0.69576 0.72728 0.74544 0.77226 0.77733 0.79538 0.83152 0.88496 0.90613 0.92278 0.92635 0.92845 0.94466 0.97030 0.97496 0.98990 0.99705 1.02997 1.04359 1.06320 1.08356 1.10190 1.12081 1.12397 1.15506 1.18250 1.19766 1.20575 1.22725 1.23168 1.27348 1.30888 1.32591 1.36234 1.46364 1.47018 1.48510 1.53083 22.29839 22.38971 22.53220 22.55436 22.55941 22.58731 22.59961 22.64022 22.66322 22.68284 22.68686 22.71227 22.71901 22.72120 22.78321 22.79923 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 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 -0.225351 -0.465754 -0.593633 -0.556576 0.288384 0.291853 0.523511 -0.393677 -0.396269 -0.468882 -0.392422 -0.250822 -0.248447 -0.223230 -0.251896 -0.246838 0.220095 0.209237 0.223777 0.233987 0.230629 0.224561 0.221157 0.232361 0.230327 0.232664 0.227000 0.225310 0.225268 0.223781 0.222675 0.227221 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 -0.005256 -0.032740 -0.129017 -0.110858 0.288384 0.291853 0.523511 -0.161317 -0.165942 -0.236218 -0.165422 -0.025512 -0.023179 0.000551 -0.029221 -0.019617 0.00000 1.04260125e-01 1.33952800e-01 1.24581706e-02 2.33707452e+02 -5.50094849e+00 1.35131941e+02 -4.12146906e-01 1.39109223e+00 1.21105396e+02 -11.3980 -0.0007 -0.0007 -0.0005 2.9817 14.5921 27.5129 47.6898 76.6602 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4025 47.6423 76.6395 120.4261 159.7116 229.4270 240.5450 259.9676 283.9785 358.1854 403.7087 427.7912 441.7901 473.7932 510.0148 531.2050 547.3620 585.2433 617.2312 640.5631 705.7780 708.2741 724.2551 750.3967 767.9679 795.2750 826.4402 850.5952 868.7285 890.5343 898.3516 913.0139 921.4029 955.5116 972.9001 985.3618 990.1481 992.1766 1014.1130 1027.2613 1035.7152 1056.8260 1085.7417 1103.0095 1109.5283 1139.6369 1171.1434 1172.7391 1187.8050 1194.8044 1200.5640 1206.0928 1218.7496 1248.7661 1256.6202 1288.7065 1303.2806 1326.8012 1332.2008 1342.7865 1364.7097 1381.1483 1387.0580 1438.6012 1442.4634 1451.7669 1457.7125 1467.8674 1483.2873 1489.5634 1590.2249 1591.7411 1612.9603 1613.8181 2956.2587 2958.9857 2971.3950 2984.7069 3018.5850 3024.1079 3049.5628 3107.7324 3112.0130 3113.3443 3114.5188 3130.6048 3134.2688 3141.4409 3157.0926 3160.7731 3.7986 3.9287 4.1944 2.6394 3.1337 4.8699 3.8038 2.6564 2.5776 3.6596 2.8064 2.4729 3.5690 2.7862 3.6642 3.1121 4.3296 4.1828 6.3534 4.6254 1.6768 3.1842 3.9580 1.2336 2.0125 2.3763 3.0771 1.2489 1.4474 2.0219 1.8867 1.7435 1.9530 1.4137 1.3912 1.3198 6.2728 1.3158 2.4732 2.1516 2.4368 2.0699 1.6567 2.7648 1.8886 1.1878 1.0554 1.0605 1.1104 2.4741 1.3632 1.9063 1.7055 1.5745 1.4571 1.4930 1.3326 1.3748 1.3437 1.4928 1.8545 5.5966 3.8961 2.3530 2.0553 1.1561 1.1035 1.1078 2.2804 2.2741 6.5294 5.9526 6.2539 6.3409 1.0645 1.0670 1.0761 1.0657 1.0936 1.0971 1.1023 1.0865 1.0892 1.0862 1.0871 1.0907 1.0924 1.0958 1.1004 1.1014 0.0017 0.0053 0.0145 0.0226 0.0471 0.1510 0.1297 0.1058 0.1225 0.2766 0.2695 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