Gaussian 09 GINC-KIMIK2120 CBGUSER 000123326 EM64L-G09RevD.01 26-Aug-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 216.1925999999999 0 1 AuxInfo=1/0/N:5,6,7,17,18,15,16,13,14,11,12,10,8,9,3,4,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:36CC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s4;s8s9;s3;s4;s8;s9;s11;s12;s13s15;s14s16;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7412.inp" -scrdir="/scratch/" chk=000123326.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000123326 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 2 5 6 7 3 4 8 11 9 12 19 20 21 22 23 24 25 26 27 10 13 10 14 28 15 29 16 30 17 31 18 32 17 33 18 34 35 36 1.5053 1.5552 1.5552 1.5589 1.4049 1.4048 1.4121 1.4049 1.4122 1.4048 1.0972 1.0872 1.0994 1.0874 1.0969 1.0994 1.1076 1.1007 1.1008 1.4049 1.4048 1.4049 1.4048 1.09 1.395 1.0795 1.395 1.0582 1.395 1.0881 1.3949 1.0881 1.3911 1.0864 1.3912 1.0881 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 5 5 6 1 1 3 2 2 8 2 2 9 1 1 1 19 19 20 1 1 1 22 22 23 1 1 1 25 25 26 3 3 10 4 4 10 8 8 9 3 3 15 4 4 16 8 8 17 9 9 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 7 6 7 7 3 4 4 8 11 11 9 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 10 13 13 10 14 14 9 28 28 15 29 29 16 30 30 17 31 31 18 32 32 17 33 33 18 34 34 15 35 35 16 36 36 110.7786 110.7867 114.947 108.0455 105.9561 105.9514 119.3133 119.3033 121.3834 119.313 121.4218 119.2652 119.3077 121.4234 119.269 110.9054 119.6854 108.835 107.0202 106.1006 103.2961 119.6132 110.961 108.8403 107.1234 103.1937 106.1074 104.7549 114.2377 114.2751 97.5315 97.526 122.9349 119.3016 119.273 121.4254 119.3054 119.2712 121.4233 121.3889 119.3059 119.3052 120.7385 127.1112 112.1502 120.7322 142.3527 96.9148 120.7358 120.517 118.7472 120.7401 120.5193 118.7406 119.993 120.1089 119.8981 119.998 121.0161 118.9859 119.9945 119.9663 120.0392 119.9895 119.9599 120.0506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 5 5 6 6 7 7 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 1 1 4 4 1 1 3 3 2 2 11 11 2 2 8 8 2 2 12 12 2 2 9 9 3 3 13 13 3 3 10 10 4 4 14 14 4 4 10 10 3 3 29 29 4 4 30 30 8 8 31 31 9 9 32 32 11 11 33 33 12 12 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 3 4 3 4 3 4 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 8 11 8 11 9 12 9 12 10 13 10 13 15 29 15 29 10 14 10 14 16 30 16 30 9 28 9 28 17 31 17 31 8 28 8 28 18 32 18 32 17 33 17 33 18 34 18 34 15 35 15 35 16 36 16 36 13 35 13 35 14 36 14 36 59.9979 -120.0107 -59.8979 120.0935 -179.95 0.0415 -168.6855 -43.3465 74.9579 -47.1628 78.1762 -163.5194 66.0266 -168.6344 -50.33 42.1506 167.6296 -75.9706 -79.3671 46.1119 162.5117 167.4404 -67.0806 49.3191 179.8772 -74.6242 74.3702 -57.4429 48.0557 -162.9499 57.1905 162.6891 -48.3165 179.9866 -0.0183 -0.0047 179.9904 -179.9773 0.0087 0.014 180.0 -0.0095 179.986 179.9953 -0.0092 -179.9952 0.1102 -0.0001 -179.8947 -0.009 179.986 -179.9953 -0.0004 -179.9953 0.2363 -0.0092 -179.7776 0.0145 -179.9986 -179.9809 0.006 0.0093 179.9983 -179.9954 -0.0063 -0.0052 -179.9921 -180.0 0.0131 0.0098 -179.9959 -179.9954 -0.001 0.0095 -179.977 179.9188 -0.0677 0.0095 -179.9556 179.867 -0.0981 0.0001 179.9845 -179.9891 -0.0047 -0.0097 179.9842 179.9959 -0.0102 -0.0095 -179.9939 179.977 -0.0074 0.0 -179.9939 179.9658 -0.0281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9747 LenP2D= 32584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.71D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00233 0.00604 0.01523 0.01701 0.01984 0.01997 0.02002 0.02003 0.02006 0.02023 0.02065 0.02076 0.02087 0.02088 0.02092 0.02093 0.02167 0.02167 0.02173 0.02173 0.02186 0.02186 0.02993 0.04728 0.04886 0.05020 0.05058 0.05642 0.05645 0.05820 0.06021 0.06877 0.08599 0.12693 0.14609 0.15417 0.15660 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16015 0.16099 0.16215 0.16310 0.16687 0.21939 0.22029 0.22580 0.22653 0.23355 0.24330 0.24478 0.24511 0.24980 0.26567 0.27574 0.27846 0.29939 0.32218 0.33143 0.33574 0.33729 0.33773 0.33825 0.34013 0.34243 0.34812 0.35008 0.35032 0.35038 0.35226 0.35272 0.35316 0.35503 0.36044 0.36223 0.36765 0.38383 0.39654 0.40979 0.41318 0.41546 0.43781 0.44075 0.44454 0.44713 0.45031 0.45619 0.45792 0.46125 0.46456 0.47237 0.61867 1.13370 RFO step: Lambda=-3.59735372D-06. 1 2 3 0.00178561 0.00000314 0.00000000 0.00000289 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.97973 2.97041 2.97070 2.95273 2.75206 2.73803 2.76593 2.74788 2.77977 2.74433 2.09161 2.07506 2.08988 2.07497 2.09160 2.08988 2.09225 2.08538 2.08532 2.65978 2.72605 2.65674 2.72700 2.07333 2.62958 2.05670 2.62899 2.04406 2.61935 2.07244 2.61820 2.07253 2.70816 2.07091 2.70769 2.07130 2.06935 2.06947 1.90674 1.90728 2.09433 1.98617 1.78496 1.78379 2.03894 2.18720 2.05705 2.10486 2.17962 1.99870 2.09580 2.19427 1.99312 1.91680 2.00425 1.90155 1.89230 1.88159 1.86318 2.00452 1.91683 1.90136 1.89236 1.86300 1.88155 1.86395 1.97282 1.97271 1.86241 1.86235 1.92176 2.09317 2.11635 2.07367 2.10016 2.11591 2.06712 2.11532 2.08412 2.08374 2.14609 2.10400 2.03309 2.15074 2.09890 2.03354 2.12036 2.05590 2.10693 2.12205 2.05450 2.10663 2.11680 2.07953 2.08686 2.11797 2.07883 2.08639 2.06807 2.11420 2.10092 2.06659 2.11468 2.10191 1.09336 -2.04763 -1.08998 2.05220 -3.13934 0.00285 -2.90879 -0.77115 1.31715 -0.77204 1.36560 -2.82928 1.13756 -3.00798 -0.91968 0.75985 2.89780 -1.32827 -1.37660 0.76134 2.81846 2.99627 -1.14897 0.90814 -3.14125 -1.09846 1.09927 -1.02933 1.01346 -3.07200 1.03025 3.07304 -1.01242 3.13947 -0.00247 -0.00267 3.13857 -3.13938 0.00298 0.00282 -3.13801 0.00067 -3.14105 -3.14061 0.00086 3.14136 -0.00069 -0.00056 3.14057 -0.00099 3.14097 3.13992 -0.00131 -3.14140 0.00097 0.00092 -3.13990 0.00127 -3.14130 -3.14020 0.00042 -0.00053 3.14136 3.14094 -0.00036 -0.00111 3.14146 3.14012 -0.00050 0.00075 -3.14122 -3.14048 0.00073 -0.00009 3.14144 -3.14124 0.00030 0.00007 -3.14139 3.14091 -0.00054 -0.00016 -3.14141 3.14113 -0.00012 0.00030 3.14138 -3.14090 0.00018 0.00047 -3.14146 -3.14106 0.00019 -0.00071 3.14138 3.14074 -0.00035 0.00003 0.00029 0.00030 0.00061 0.00028 0.00037 0.00011 0.00006 0.00019 0.00000 -0.00007 0.00001 0.00000 0.00010 -0.00006 -0.00002 -0.00009 -0.00005 0.00004 -0.00013 0.00004 -0.00006 0.00004 0.00002 0.00007 -0.00007 0.00021 -0.00001 -0.00006 0.00001 -0.00017 0.00000 0.00003 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00007 -0.00018 -0.00005 -0.00004 -0.00006 0.00028 -0.00017 0.00029 -0.00012 0.00004 0.00005 -0.00009 -0.00008 0.00023 -0.00015 -0.00003 0.00015 0.00007 -0.00005 -0.00004 -0.00012 0.00003 -0.00001 0.00013 -0.00003 -0.00008 -0.00005 0.00006 0.00010 0.00006 -0.00014 -0.00005 -0.00005 0.00002 0.00004 -0.00006 0.00007 0.00010 -0.00017 0.00007 -0.00004 -0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00009 -0.00005 -0.00004 0.00000 -0.00002 0.00002 -0.00005 0.00001 0.00004 0.00004 -0.00001 0.00017 0.00012 -0.00001 -0.00006 0.00005 0.00007 0.00007 -0.00016 -0.00015 -0.00014 0.00011 0.00013 0.00013 0.00000 -0.00003 -0.00002 0.00007 0.00005 0.00006 0.00000 -0.00002 -0.00001 -0.00005 -0.00012 -0.00006 -0.00004 -0.00011 -0.00005 -0.00001 -0.00008 -0.00001 0.00003 0.00007 0.00007 0.00012 -0.00002 -0.00004 -0.00007 -0.00009 -0.00002 0.00000 -0.00006 -0.00004 0.00000 0.00002 0.00004 0.00006 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00003 0.00001 -0.00005 0.00000 0.00002 0.00001 0.00004 0.00002 0.00004 -0.00001 0.00005 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00093 0.00067 0.00071 0.00135 0.00017 0.00058 0.00048 0.00033 0.00054 -0.00031 -0.00013 0.00002 -0.00010 0.00006 -0.00011 -0.00013 -0.00064 0.00007 0.00011 -0.00043 0.00002 -0.00007 -0.00018 0.00006 0.00000 -0.00025 0.00036 -0.00003 -0.00023 0.00003 -0.00022 -0.00001 0.00001 -0.00003 -0.00051 -0.00002 -0.00002 -0.00002 -0.00081 -0.00070 -0.00038 0.00006 0.00075 0.00128 -0.00021 0.00027 -0.00006 0.00015 0.00038 -0.00052 -0.00037 0.00084 -0.00047 -0.00011 0.00067 0.00039 -0.00034 -0.00025 -0.00041 0.00049 -0.00001 0.00049 -0.00036 -0.00042 -0.00025 -0.00023 0.00036 0.00034 -0.00015 -0.00003 -0.00034 -0.00009 0.00016 -0.00007 0.00024 0.00019 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-0.00022 -0.00004 -0.00027 -0.00009 0.00021 0.00001 0.00024 0.00004 -0.00046 0.00003 0.00004 0.00018 0.00044 0.00023 -0.00005 -0.00010 -0.00001 0.00016 0.00002 0.00007 0.00012 0.00006 0.00001 0.00012 0.00051 -0.00012 -0.00012 0.00013 0.00009 -0.00002 0.00020 0.00001 0.00013 0.00007 0.00018 0.00015 0.00010 0.00001 0.00003 0.00002 0.00008 0.00006 0.00035 0.00006 0.00006 0.00005 0.00001 -0.00020 -0.00035 -0.00010 0.00035 0.00032 0.00015 0.00001 -0.00016 -0.00005 -0.00006 0.00011 0.00015 -0.00023 0.00008 0.00001 -0.00013 0.00007 0.00016 -0.00004 -0.00006 -0.00009 -0.00004 0.00006 0.00013 -0.00003 -0.00002 0.00027 -0.00003 0.00000 -0.00054 -0.00045 0.00066 0.00008 0.00002 -0.00010 -0.00007 0.00012 -0.00005 0.00006 -0.00015 0.00009 -0.00008 0.00016 -0.00008 -0.00019 0.00036 -0.00017 -0.00009 0.00019 -0.00010 -0.00010 0.00005 0.00005 0.00002 -0.00005 0.00004 0.00011 0.00013 -0.00024 0.00002 -0.00006 0.00004 -0.00003 0.00009 -0.00006 0.00023 0.00013 0.00047 0.00038 0.00046 0.00036 0.00066 0.00078 0.00066 0.00034 0.00047 0.00035 0.00086 0.00098 0.00086 0.00053 0.00061 0.00059 0.00073 0.00081 0.00078 0.00020 0.00027 0.00025 -0.00045 -0.00096 -0.00008 -0.00037 -0.00087 0.00001 -0.00024 -0.00074 0.00014 -0.00045 -0.00043 -0.00036 -0.00034 0.00047 0.00061 0.00038 0.00051 0.00009 0.00010 0.00007 0.00008 -0.00004 -0.00010 -0.00002 -0.00009 -0.00013 -0.00005 -0.00025 -0.00017 -0.00001 0.00010 0.00012 0.00023 0.00017 0.00007 0.00017 0.00007 -0.00007 -0.00003 -0.00006 -0.00003 -0.00015 -0.00006 -0.00023 -0.00013 0.00010 0.00004 0.00018 0.00011 -0.00005 -0.00006 0.00001 0.00000 0.00001 0.00004 -0.00009 -0.00006 -0.00001 0.00000 -0.00005 -0.00004 0.00004 -0.00004 0.00011 0.00003 0.00007 0.00006 0.00008 0.00007 -0.00010 -0.00002 -0.00013 -0.00005 0.00047 0.00069 0.00075 0.00153 0.00061 0.00081 0.00043 0.00023 0.00053 -0.00015 -0.00011 0.00009 0.00002 0.00012 -0.00010 0.00000 -0.00014 -0.00005 -0.00001 -0.00030 0.00011 -0.00009 0.00002 0.00007 0.00013 -0.00018 0.00054 0.00012 -0.00013 0.00003 -0.00019 0.00001 0.00008 0.00003 -0.00016 0.00004 0.00004 0.00003 -0.00080 -0.00090 -0.00074 -0.00004 0.00109 0.00160 -0.00006 0.00029 -0.00023 0.00010 0.00031 -0.00041 -0.00022 0.00061 -0.00039 -0.00010 0.00054 0.00046 -0.00018 -0.00029 -0.00048 0.00040 -0.00005 0.00055 -0.00023 -0.00045 -0.00027 0.00004 0.00033 0.00034 -0.00069 -0.00048 0.00032 -0.00001 0.00018 -0.00017 0.00017 0.00031 -0.00049 0.00019 -0.00005 -0.00013 0.00021 0.00006 -0.00027 -0.00007 0.00024 -0.00017 0.00005 0.00010 -0.00014 0.00004 0.00000 -0.00004 0.00001 -0.00003 0.00001 0.00036 -0.00038 0.00002 -0.00004 -0.00011 0.00015 -0.00025 -0.00001 0.00026 0.00034 -0.00013 0.00153 0.00105 0.00063 0.00016 0.00187 0.00193 0.00201 0.00008 0.00015 0.00023 0.00251 0.00258 0.00266 -0.00032 -0.00036 -0.00040 0.00141 0.00136 0.00133 -0.00071 -0.00076 -0.00080 -0.00496 -0.00560 -0.00460 -0.00557 -0.00620 -0.00520 -0.00464 -0.00527 -0.00427 0.00024 0.00048 0.00068 0.00092 -0.00011 -0.00035 -0.00058 -0.00082 -0.00028 -0.00014 -0.00049 -0.00036 0.00008 0.00028 0.00031 0.00051 0.00009 0.00001 0.00031 0.00022 0.00003 -0.00011 -0.00020 -0.00033 -0.00024 0.00013 -0.00037 0.00000 0.00017 0.00006 0.00030 0.00019 0.00033 -0.00004 0.00042 0.00004 -0.00009 -0.00005 -0.00017 -0.00013 -0.00007 -0.00003 -0.00026 -0.00022 0.00004 0.00003 0.00017 0.00016 0.00010 -0.00007 0.00021 0.00004 -0.00008 0.00004 -0.00012 0.00000 -0.00015 0.00002 -0.00019 -0.00002 0.00011 -0.00001 0.00011 -0.00001 2.98020 2.97110 2.97145 2.95426 2.75266 2.73884 2.76636 2.74811 2.78030 2.74418 2.09150 2.07515 2.08990 2.07509 2.09150 2.08988 2.09212 2.08532 2.08531 2.65948 2.72616 2.65665 2.72702 2.07340 2.62970 2.05652 2.62952 2.04417 2.61922 2.07248 2.61801 2.07254 2.70825 2.07095 2.70753 2.07134 2.06938 2.06951 1.90594 1.90638 2.09359 1.98613 1.78605 1.78539 2.03888 2.18748 2.05682 2.10496 2.17993 1.99829 2.09559 2.19488 1.99272 1.91669 2.00479 1.90200 1.89211 1.88130 1.86270 2.00492 1.91678 1.90191 1.89214 1.86255 1.88128 1.86399 1.97316 1.97305 1.86172 1.86187 1.92208 2.09316 2.11653 2.07350 2.10033 2.11622 2.06663 2.11551 2.08407 2.08360 2.14630 2.10406 2.03283 2.15067 2.09915 2.03337 2.12041 2.05599 2.10678 2.12209 2.05450 2.10659 2.11681 2.07950 2.08687 2.11833 2.07845 2.08641 2.06803 2.11409 2.10107 2.06634 2.11467 2.10217 1.09370 -2.04777 -1.08846 2.05326 -3.13871 0.00301 -2.90692 -0.76922 1.31916 -0.77195 1.36575 -2.82905 1.14008 -3.00540 -0.91702 0.75954 2.89744 -1.32867 -1.37519 0.76271 2.81979 2.99555 -1.14973 0.90735 3.13697 -1.10406 1.09467 -1.03490 1.00726 -3.07720 1.02561 3.06777 -1.01669 3.13971 -0.00199 -0.00199 3.13949 -3.13948 0.00264 0.00223 -3.13883 0.00039 -3.14120 -3.14110 0.00049 3.14145 -0.00041 -0.00025 3.14108 -0.00090 3.14098 3.14022 -0.00109 -3.14138 0.00086 0.00072 -3.14023 0.00103 -3.14117 -3.14057 0.00042 -0.00036 3.14142 3.14124 -0.00017 -0.00078 3.14142 3.14054 -0.00045 0.00066 -3.14127 -3.14065 0.00060 -0.00016 3.14142 -3.14149 0.00008 0.00011 -3.14135 3.14108 -0.00038 -0.00006 -3.14148 3.14134 -0.00008 0.00022 3.14142 -3.14103 0.00018 0.00032 -3.14144 -3.14125 0.00017 -0.00061 3.14137 3.14085 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000613 0.000095 0.009607 0.001786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.787849e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 2 5 6 7 3 4 8 11 9 12 19 20 21 22 23 24 25 26 27 10 13 10 14 28 15 29 16 30 17 31 18 32 17 33 18 34 35 36 1.5768 1.5719 1.572 1.5625 1.4563 1.4489 1.4637 1.4541 1.471 1.4522 1.1068 1.0981 1.1059 1.098 1.1068 1.1059 1.1072 1.1035 1.1035 1.4075 1.4426 1.4059 1.4431 1.0972 1.3915 1.0884 1.3912 1.0817 1.3861 1.0967 1.3855 1.0967 1.4331 1.0959 1.4328 1.0961 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 5 5 6 1 1 3 2 2 8 2 2 9 1 1 1 19 19 20 1 1 1 22 22 23 1 1 1 25 25 26 3 3 10 4 4 10 8 8 9 3 3 15 4 4 16 8 8 17 9 9 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 7 6 7 7 3 4 4 8 11 11 9 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 10 13 13 10 14 14 9 28 28 15 29 29 16 30 30 17 31 31 18 32 32 17 33 33 18 34 34 15 35 35 16 36 36 109.2484 109.2791 119.9964 113.7991 102.2705 102.2038 116.8225 125.3171 117.8604 120.5996 124.8832 114.5172 120.0807 125.7222 114.1971 109.8244 114.835 108.9505 108.4206 107.807 106.7522 114.8505 109.8264 108.9402 108.4245 106.7419 107.805 106.7963 113.0345 113.0279 106.7082 106.705 110.1086 119.9297 121.2577 118.8126 120.3302 121.2325 118.4373 121.1992 119.4114 119.3894 122.962 120.5502 116.4877 123.2283 120.2583 116.5134 121.4879 117.7942 120.7179 121.5845 117.7143 120.7012 121.2836 119.1481 119.5683 121.3506 119.1081 119.5412 118.4916 121.1347 120.3737 118.4069 121.1622 120.4308 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 5 5 6 6 7 7 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 1 1 4 4 1 1 3 3 2 2 11 11 2 2 8 8 2 2 12 12 2 2 9 9 3 3 13 13 3 3 10 10 4 4 14 14 4 4 10 10 3 3 29 29 4 4 30 30 8 8 31 31 9 9 32 32 11 11 33 33 12 12 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 3 4 3 4 3 4 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 8 11 8 11 9 12 9 12 10 13 10 13 15 29 15 29 10 14 10 14 16 30 16 30 9 28 9 28 17 31 17 31 8 28 8 28 18 32 18 32 17 33 17 33 18 34 18 34 15 35 15 35 16 36 16 36 13 35 13 35 14 36 14 62.6451 -117.3208 -62.4514 117.5826 -179.871 0.163 -166.6613 -44.1838 75.4673 -44.2344 78.2431 -162.1058 65.1776 -172.3448 -52.6938 43.5364 166.0318 -76.1041 -78.8736 43.6218 161.4859 171.6734 -65.8312 52.0329 180.0194 -62.937 62.9834 -58.9764 58.0672 -176.0124 59.0288 176.0724 -58.0073 179.8785 -0.1416 -0.1529 179.827 -179.8731 0.1709 0.1613 -179.7947 0.0383 -179.9689 -179.9436 0.0492 179.9869 -0.0396 -0.0321 179.9414 -0.057 179.9642 179.9039 -0.0749 -179.9892 0.0554 0.0526 -179.9029 0.0727 -179.9831 -179.9203 0.0239 -0.0305 179.9864 179.9624 -0.0207 -0.0636 179.9922 179.9158 -0.0284 0.0431 -179.9787 -179.9361 0.0421 -0.0052 179.9914 -179.9796 0.017 0.0038 -179.9881 179.9608 -0.0311 -0.0091 -179.9896 179.9735 -0.007 0.017 179.9879 -179.9605 0.0104 0.027 -179.9924 -179.9696 0.0111 -0.0409 179.9881 179.9511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.944106 6.231003 3.757491 5.108179 6.328211 7.167507 4.930736 6.457883 6.134704 7.401299 2.443596 3.308882 3.709717 1.788560 0.000000 2.196112 2.927801 3.652499 3.733884 3.549150 1.105919 2.564048 4.839494 4.901783 5.336410 3.900387 4.075374 5.879803 5.986604 5.108093 5.302649 6.008499 6.170982 3.707620 4.111103 4.320544 1.768706 1.787935 0.000000 2.160349 3.607809 4.744798 4.274296 2.591808 2.591005 1.107173 6.088831 5.738600 6.471807 5.013109 4.070690 7.275874 6.688526 6.372092 5.309401 7.412296 6.532447 2.365545 3.654273 2.829406 3.655461 2.371385 2.819632 0.000000 2.237994 3.062238 4.410233 3.237569 2.676150 3.452359 1.103533 5.522200 4.656393 5.596705 5.099482 2.757587 6.846957 5.415370 6.471978 3.896149 7.261297 5.133590 3.052311 3.683784 2.322005 4.395381 3.711156 3.628442 1.773738 0.000000 2.237889 3.062451 4.409125 3.239966 3.453042 2.674195 1.103503 5.520509 4.656979 5.595489 5.098352 2.765401 6.844612 5.416888 6.470182 3.903203 7.258898 5.137492 3.706916 4.396109 3.634697 3.678354 3.058749 2.313527 1.773676 1.809097 0.000000 5.578059 4.004592 3.480106 3.489133 6.241497 6.239232 6.564269 2.168291 2.166609 1.097161 4.622206 4.620870 2.659444 2.650039 4.843550 4.836793 4.043346 4.033699 7.297702 5.935090 6.349093 5.926008 7.293604 6.354574 7.560886 6.632447 6.630835 0.000000 2.662412 2.851840 2.215363 4.278982 2.537726 2.539705 4.164472 3.461917 5.018564 4.679304 1.088361 5.387366 3.903282 6.454371 2.114653 6.698981 3.421273 7.180775 2.943755 1.939371 3.515000 1.948987 2.936059 3.521778 4.384955 4.786929 4.786727 5.612337 0.000000 2.904702 2.853517 4.286083 2.205012 3.946225 3.955557 2.183176 5.024598 3.455651 4.676656 5.388531 1.081667 6.459821 3.895491 6.701371 2.109256 7.184039 3.415391 4.595391 4.735264 3.712970 4.740028 4.608401 3.728341 3.208189 1.905865 1.921095 5.606269 5.407149 0.000000 6.080187 4.716616 3.506729 4.918055 6.438328 6.434946 7.429250 2.181542 4.049740 2.645398 3.913405 6.307267 1.096690 4.943034 3.430290 6.872831 2.162637 6.298224 7.379089 5.783132 6.795300 5.774767 7.370887 6.799917 8.235729 7.682166 7.679620 2.377178 4.999945 7.115223 0.000000 6.168598 4.709655 4.902078 3.513258 7.025125 7.025287 6.637921 4.042205 2.181133 2.635983 6.296474 3.912337 4.938442 1.096736 6.865563 3.428747 6.293108 2.161951 8.077273 7.050112 6.879897 7.042882 8.078161 6.887495 7.737508 6.481841 6.482363 2.362340 7.108243 4.992193 4.737446 0.000000 5.001852 4.728647 3.481240 5.962226 4.766366 4.765138 6.542610 3.919214 6.198313 5.326110 2.150058 7.290660 3.414467 7.600291 1.095879 8.463551 2.191959 8.619541 5.151959 3.862201 5.594154 3.864715 5.140937 5.599000 6.793931 7.106521 7.104878 5.920686 2.410757 7.533295 4.338399 7.961417 0.000000 5.228926 4.729408 5.964231 3.481228 6.212923 6.220341 4.567143 6.203167 3.919181 5.324174 7.289541 2.149517 7.605146 3.412948 8.464567 1.096087 8.622226 2.191608 6.942310 6.885273 5.810522 6.887051 6.954364 5.824168 5.526530 4.108166 4.117492 5.913588 7.531820 2.407287 7.968904 4.337192 9.420129 0.000000 6.373925 5.477609 4.021776 6.261513 6.389006 6.385735 7.914554 3.466859 5.886494 4.617768 3.448832 7.712334 2.165646 7.064296 2.199981 8.595230 1.095051 8.325751 7.074800 5.494524 6.992759 5.489874 7.063767 6.996872 8.448906 8.339276 8.336611 4.740012 4.309005 8.275165 2.512507 7.072089 2.527585 9.662528 0.000000 6.547748 5.475439 6.254747 4.027450 7.506907 7.510460 6.411534 5.885435 3.467925 4.612086 7.706901 3.449371 7.064191 2.165443 8.592486 2.200423 8.324535 1.095119 8.440460 7.873789 7.161842 7.870344 8.447156 7.172234 7.487053 6.047401 6.051452 4.727858 8.271834 4.303927 7.075117 2.512133 9.659220 2.527964 9.229476 0.000000 0.5753069 0.4001818 0.2502252 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= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9695 LenP2D= 32147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.96D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -695.339035409829 -695.461624458621 -0.122589048791 -695.644190592263 -0.182566133642 -695.615626047011 0.028564545252 -695.666103148143 -0.050477101132 -695.667794840082 -0.001691691939 -695.667858816355 -0.000063976273 -695.667898980328 -0.000040163973 -695.667899837925 -0.000000857597 -695.667457488605 0.000442349320 -695.667458317992 -0.000000829387 -695.667458041140 0.000000276852 -695.667458445688 -0.000000404547 -695.667458451312 -0.000000005625 -695.667458454267 -0.000000002954 -695.667458454809 -0.000000000542 -695.667458454825 -0.000000000016 -695.667458454819 0.000000000007 -695.667458455 18 6.934649440390e+02 -4.159474507306e+03 1.497984737964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 2818572288 MDV= 2543775909 LenX= 2543775909 LenY= 2543728812 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65275041e-02 3.63137813e-01 3.25794997e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010551539 0.016870647 -0.000091612 0.006455512 0.012869230 -0.000015218 0.012083880 0.020839360 0.000048156 -0.016536550 0.032164943 -0.000001793 0.013612648 0.007466010 0.018377693 0.013450219 0.007277411 -0.018491906 -0.037083141 0.067460234 -0.000088235 0.012237662 -0.020687432 0.000026479 -0.010882910 -0.022731876 -0.000047031 0.000601455 -0.006653889 0.000012173 -0.047880989 -0.000259892 -0.000101238 0.083267542 -0.033593176 0.000198744 -0.027257220 -0.010085631 -0.000012528 0.028127172 -0.010315191 0.000011322 0.005576476 0.022976421 0.000012758 -0.005571327 -0.005365163 -0.000033337 0.002464710 -0.032914065 0.000008704 0.000178629 -0.035150898 -0.000055069 0.000048414 0.006033370 -0.003102817 -0.006207361 -0.007151056 -0.005425248 0.005805466 0.000143984 0.004892196 -0.006106909 -0.007098089 0.005415506 -0.000137691 0.006077922 0.003135229 0.005871765 0.000312090 -0.004793877 -0.013346600 0.010523298 -0.000024491 0.004918666 -0.009533336 -0.006113430 0.004838502 -0.009524705 0.006206332 0.000121152 -0.004596999 -0.000006602 0.009266528 0.004311676 0.000028140 -0.025961202 0.012611243 0.000018399 0.002541817 -0.005635735 0.000000711 -0.002703303 -0.005650304 0.000007302 -0.004840245 0.003969688 -0.000000233 0.003380252 0.004886170 0.000000636 -0.005405113 -0.004266484 0.000007401 0.005623634 -0.005579778 -0.000003220 0.083267542 0.016138706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -695.741836502602 -695.741899678639 -0.000063176037 -695.741899046178 0.000000632461 -695.741671151945 0.000227894233 -695.741670546756 0.000000605188 -695.741671463076 -0.000000916320 -695.741671984849 -0.000000521773 -695.741672013276 -0.000000028427 -695.741672015055 -0.000000001779 -695.741672015231 -0.000000000177 -695.741672015271 -0.000000000040 -695.741672015231 0.000000000041 -695.741672015 12 6.919679971112e+02 -4.093375521989e+03 1.465739838694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 2818572288 MDV= 2543775909 LenX= 2543775909 LenY= 2543728812 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.927593 -9.921108 -9.919677 -9.917573 -9.913156 -9.912906 -9.904300 -9.904102 -9.903794 -9.902794 -9.902358 -9.901821 -9.900506 -9.899532 -9.896533 -9.885212 -9.880430 -9.880380 -0.797919 -0.768441 -0.745670 -0.722595 -0.693635 -0.678081 -0.666709 -0.633517 -0.617759 -0.609739 -0.581275 -0.553380 -0.543918 -0.528033 -0.497214 -0.475031 -0.466114 -0.438325 -0.419920 -0.411843 -0.411530 -0.399860 -0.394378 -0.385353 -0.373207 -0.362111 -0.359828 -0.353089 -0.344881 -0.337462 -0.334796 -0.328085 -0.319898 -0.316983 -0.313944 -0.304762 -0.297744 -0.289634 -0.270855 -0.267464 -0.263448 -0.254100 -0.225560 -0.217264 -0.171091 -0.087809 -0.041730 -0.028991 0.000374 0.022948 0.085396 0.087034 0.095052 0.100714 0.109651 0.110086 0.113030 0.118263 0.123763 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-0.00167 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.17443 0.81393 0.72027 0.55560 0.85895 0.83327 0.84899 -0.00132 0.06076 -0.00656 1.17444 0.81375 0.74566 0.50475 0.89908 0.88376 0.75969 -0.10644 -0.19084 0.22095 1.17436 0.81375 0.74530 0.51138 0.91197 0.90247 0.77909 -0.03249 -0.19430 0.22648 1.17437 0.81375 0.74608 0.54668 0.91626 0.90062 0.77279 -0.05066 -0.18790 0.22680 1.17428 0.81421 0.72398 0.72078 0.91799 0.91134 0.86796 0.23130 0.22235 0.15770 1.17428 0.81421 0.72395 0.72119 0.91779 0.91151 0.86802 0.23088 0.22327 0.15783 1.17428 0.81412 0.72337 0.73782 0.88254 0.89618 0.91731 0.15583 0.23319 0.24045 1.17434 0.81375 0.75179 0.45666 0.93151 0.91298 0.76711 -0.06319 -0.39559 0.20761 1.17434 0.81374 0.75145 0.45717 0.93216 0.91040 0.76669 -0.06442 -0.40618 0.20814 1.17433 0.81382 0.74662 0.63498 0.93046 0.93540 0.76324 0.35989 0.20873 0.25647 1.17436 0.81392 0.75376 0.53151 0.91128 0.95010 0.75788 0.02344 0.18228 0.26118 1.17435 0.81390 0.75275 0.55315 0.90750 0.96367 0.75142 0.00761 0.15356 0.25734 1.17438 0.81397 0.75301 0.56251 0.92039 0.93595 0.75646 0.09980 0.18753 0.25100 1.17438 0.81397 0.75220 0.56660 0.92169 0.93373 0.75836 0.10828 0.18521 0.25273 1.17439 0.81407 0.75158 0.55361 0.94158 0.91530 0.75364 0.15905 -0.00456 0.25172 1.17440 0.81408 0.75185 0.54405 0.94009 0.91449 0.75514 0.14678 0.00451 0.25322 1.17439 0.81412 0.75219 0.54432 0.94071 0.91576 0.75571 0.10051 0.01463 0.24825 1.17439 0.81412 0.75229 0.54351 0.93990 0.91741 0.75440 0.08881 0.02239 0.24740 0.51115 0.27887 0.51616 0.22488 0.51110 0.26976 0.51615 0.22401 0.51112 0.27861 0.51115 0.26983 0.51172 0.26916 0.51414 0.26742 0.51401 0.26666 0.51644 0.24065 0.52118 0.21980 0.52347 0.22704 0.51702 0.23866 0.51714 0.23897 0.51719 0.25555 0.51686 0.26035 0.51618 0.25249 0.51627 0.25343 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.141684 0.295204 0.162020 0.141203 -0.741885 -0.742908 -0.775098 0.443031 0.456510 -0.823937 -0.359717 -0.335238 -0.454990 -0.467147 -0.310377 -0.298587 -0.260582 -0.254622 0.209978 0.258954 0.219144 0.259849 0.210265 0.219018 0.219121 0.218445 0.219337 0.242914 0.259018 0.249490 0.244327 0.243891 0.227259 0.222788 0.231336 0.230301 0.00000 -3.46452664e-02 2.34447497e-01 1.00426666e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0881 0.5959 0.0026 0.6024 -96.6826 -94.4514 -114.2615 0.1597 0.0104 0.0243 5.1159 7.3471 -12.4630 0.1597 0.0104 0.0243 -5.7359 -53.5013 -0.0325 -2.4540 -19.9057 0.1658 -0.5467 -3.0157 -0.0557 -0.0073 -3026.4396 -2299.1954 -320.6469 28.2313 -0.2523 19.0280 0.2504 -0.6488 -0.1223 -907.6574 -693.8933 -491.1992 0.2024 -0.1955 17.9756 0 -695.741672 3.8E-9 9.003E-5 3.8035631,5.4623671,-9.2659302,0.1187221,0.0077382,0.0180326 C01 [X(C18H18)] -0.0346453 0.2344475 0.0010043 @ -0.000089343 0.000159157 -0.000035835 0.000004259 0.000315921 0.000039570 -0.000119292 0.000019773 0.000000565 0.000221167 0.000073812 0.000002857 -0.000149051 -0.000092775 0.000103529 -0.000225625 -0.000119826 -0.000085011 0.000514583 0.000019761 0.000129105 0.000065791 -0.000124478 -0.000006521 -0.000037355 -0.000078954 -0.000008443 -0.000025285 0.000073429 0.000012519 0.000003772 0.000064919 -0.000056507 -0.000111937 0.000052985 -0.000028118 -0.000048918 -0.000005135 0.000000807 0.000112292 0.000010083 -0.000006399 -0.000056746 0.000014030 -0.000004897 0.000056684 -0.000197057 -0.000006076 0.000044955 -0.000031662 0.000005750 -0.000064020 -0.000072421 0.000006258 0.000011770 -0.000064278 0.000013297 0.000014444 0.000032346 0.000123528 -0.000045991 0.000026474 0.000049631 -0.000095417 -0.000013635 -0.000048488 0.000015177 -0.000053579 -0.000022243 -0.000085273 0.000007277 -0.000047648 0.000104215 -0.000067018 -0.000018016 -0.000061660 0.000215711 0.000022069 0.000086827 -0.000016544 0.000014161 -0.000010585 -0.000022700 -0.000010438 -0.000009286 -0.000072214 -0.000082495 0.000019272 -0.000011819 -0.000055695 -0.000028074 -0.000007991 -0.000001166 -0.000001628 -0.000004180 -0.000001141 -0.000012673 0.000010244 0.000003500 0.000005762 0.000001604 0.000003820 -0.000003604 -0.000015883 -0.000002963 0.000000795 -0.000025377 -0.000002864 216.1925999999999 AuxInfo=1/0/N:5,6,7,17,18,15,16,13,14,11,12,10,8,9,3,4,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:36CC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s4;s8s9;s3;s4;s8;s9;s11;s12;s13s15;s14s16;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000123326 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1925999999999 0 1 AuxInfo=1/0/N:5,6,7,17,18,15,16,13,14,11,12,10,8,9,3,4,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:36CC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s4;s8s9;s3;s4;s8;s9;s11;s12;s13s15;s14s16;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31146.inp" -scrdir="/scratch/" chk=000123326-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000123326 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000513 0.000131 0.025017 0.006230 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.798064e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1239.9260305376 216 504 216 63 63 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1925999999999 AuxInfo=1/0/N:5,6,7,17,18,15,16,13,14,11,12,10,8,9,3,4,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:36CC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s4;s8s9;s3;s4;s8;s9;s11;s12;s13s15;s14s16;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.576808 0.000000 2.584484 1.456327 0.000000 2.688334 1.448900 2.488444 0.000000 1.571872 2.567348 3.113374 3.716271 0.000000 1.572024 2.567961 3.112226 3.718779 2.633687 0.000000 1.562515 2.718694 4.016043 3.200165 2.440533 2.439506 0.000000 3.949401 2.536394 1.463665 2.878562 4.472188 4.469996 5.252574 0.000000 4.018338 2.529750 2.866797 1.470990 4.906451 4.906927 4.670425 2.451043 0.000000 4.481169 2.907434 2.485775 2.495792 5.186001 5.184324 5.488537 1.407494 1.405884 0.000000 3.007090 2.580222 1.454115 3.861492 3.096426 3.095776 4.569474 2.454209 4.314258 3.759649 0.000000 3.210159 2.581731 3.866324 1.452237 4.273324 4.279489 2.977370 4.322659 2.454381 3.761532 5.151096 0.000000 5.115722 3.860944 2.532685 4.320955 5.433200 5.430124 6.531928 1.442564 3.754774 2.453389 2.817035 5.763120 0.000000 5.226534 3.855422 4.309558 2.539209 6.141244 6.142509 5.584065 3.752299 1.443067 2.447683 5.755059 2.815938 4.898867 0.000000 4.397922 3.853101 2.500515 4.986358 4.349436 4.347640 5.960427 2.823362 5.126152 4.230237 1.391513 6.361546 2.422851 6.516831 0.000000 4.601309 3.852607 4.986146 2.501727 5.613414 5.619214 4.253176 5.130231 2.823126 4.228103 6.359027 1.391200 6.521137 2.421048 7.477511 0.000000 5.311992 4.382573 2.926846 5.193853 5.403656 5.400681 6.841848 2.468007 4.917143 3.731861 2.461935 6.641325 1.386100 6.169387 1.433098 7.566279 0.000000 5.477833 4.380326 5.188074 2.932477 6.450712 6.454137 5.439190 4.917715 2.469084 3.727585 6.636377 2.462252 6.171041 1.385492 7.564300 1.432846 7.379487 0.000000 2.208151 3.521810 4.042993 4.686042 1.106834 2.769759 2.697378 5.455741 5.943574 6.234423 3.765847 5.099290 6.336582 7.165037 4.941006 6.448582 6.144891 7.395195 0.000000 2.264164 2.756586 2.758417 4.016203 1.098075 3.097254 3.454573 4.026501 4.961303 4.945502 2.419341 4.859293 4.761131 6.285461 3.496589 6.164738 4.571210 6.805959 1.788561 0.000000 2.196111 2.921528 3.646405 3.724621 1.105918 3.550703 2.571192 4.833827 4.893887 5.330378 3.894420 4.062658 5.874968 5.978016 5.103026 5.290201 6.003960 6.160597 1.787960 1.768862 0.000000 2.264451 2.753409 2.754090 4.013172 3.102437 1.098026 3.453071 4.019267 4.955236 4.937384 2.420299 4.860051 4.753862 6.279681 3.495961 6.164540 4.566432 6.802593 3.323040 3.190725 4.114251 0.000000 2.208307 3.521147 4.037607 4.689161 2.765827 1.106828 2.702302 5.449849 5.944105 6.231003 3.757492 5.108179 6.328210 7.167507 4.930736 6.457883 6.134703 7.401298 2.443596 3.308883 3.709716 1.788561 0.000000 2.196112 2.927801 3.652499 3.733884 3.549150 1.105919 2.564049 4.839494 4.901782 5.336410 3.900388 4.075374 5.879803 5.986604 5.108093 5.302649 6.008498 6.170982 3.707620 4.111104 4.320544 1.768706 1.787935 0.000000 2.160349 3.607810 4.744799 4.274297 2.591809 2.591005 1.107173 6.088831 5.738600 6.471808 5.013109 4.070690 7.275874 6.688527 6.372092 5.309401 7.412296 6.532447 2.365545 3.654273 2.829406 3.655461 2.371385 2.819633 0.000000 2.237994 3.062239 4.410233 3.237569 2.676150 3.452359 1.103534 5.522200 4.656393 5.596706 5.099481 2.757587 6.846957 5.415370 6.471977 3.896149 7.261297 5.133590 3.052310 3.683784 2.322004 4.395381 3.711155 3.628442 1.773738 0.000000 2.237889 3.062451 4.409125 3.239966 3.453043 2.674195 1.103503 5.520508 4.656979 5.595489 5.098352 2.765401 6.844611 5.416888 6.470182 3.903203 7.258897 5.137492 3.706916 4.396109 3.634697 3.678354 3.058749 2.313528 1.773677 1.809098 0.000000 5.578059 4.004591 3.480106 3.489132 6.241497 6.239232 6.564269 2.168291 2.166608 1.097160 4.622206 4.620869 2.659444 2.650039 4.843549 4.836793 4.043346 4.033699 7.297702 5.935089 6.349093 5.926007 7.293603 6.354573 7.560886 6.632447 6.630834 0.000000 2.662412 2.851841 2.215362 4.278981 2.537726 2.539706 4.164472 3.461916 5.018564 4.679304 1.088360 5.387365 3.903281 6.454371 2.114653 6.698981 3.421273 7.180774 2.943756 1.939372 3.515000 1.948987 2.936059 3.521778 4.384955 4.786929 4.786727 5.612336 0.000000 2.904702 2.853516 4.286083 2.205013 3.946225 3.955557 2.183176 5.024598 3.455651 4.676656 5.388531 1.081667 6.459821 3.895491 6.701371 2.109256 7.184039 3.415391 4.595391 4.735264 3.712970 4.740028 4.608400 3.728341 3.208189 1.905866 1.921094 5.606268 5.407148 0.000000 6.080187 4.716616 3.506729 4.918055 6.438328 6.434947 7.429251 2.181543 4.049740 2.645398 3.913405 6.307267 1.096691 4.943034 3.430290 6.872832 2.162637 6.298224 7.379090 5.783131 6.795300 5.774767 7.370888 6.799917 8.235730 7.682167 7.679620 2.377178 4.999944 7.115223 0.000000 6.168598 4.709655 4.902078 3.513258 7.025125 7.025287 6.637922 4.042205 2.181134 2.635983 6.296473 3.912338 4.938442 1.096736 6.865563 3.428747 6.293108 2.161951 8.077273 7.050112 6.879897 7.042882 8.078161 6.887496 7.737509 6.481841 6.482363 2.362340 7.108243 4.992193 4.737446 0.000000 5.001852 4.728648 3.481239 5.962226 4.766365 4.765139 6.542611 3.919214 6.198312 5.326111 2.150059 7.290661 3.414466 7.600291 1.095879 8.463552 2.191959 8.619541 5.151959 3.862201 5.594154 3.864716 5.140937 5.599001 6.793932 7.106521 7.104878 5.920686 2.410757 7.533295 4.338399 7.961417 0.000000 5.228925 4.729407 5.964231 3.481227 6.212923 6.220340 4.567143 6.203166 3.919181 5.324174 7.289540 2.149516 7.605145 3.412947 8.464566 1.096086 8.622225 2.191608 6.942310 6.885272 5.810521 6.887050 6.954363 5.824167 5.526530 4.108166 4.117492 5.913587 7.531819 2.407286 7.968903 4.337192 9.420129 0.000000 6.373925 5.477609 4.021776 6.261513 6.389006 6.385735 7.914555 3.466859 5.886494 4.617769 3.448832 7.712334 2.165647 7.064297 2.199981 8.595231 1.095051 8.325751 7.074800 5.494524 6.992759 5.489874 7.063768 6.996872 8.448907 8.339277 8.336611 4.740013 4.309005 8.275165 2.512507 7.072089 2.527585 9.662528 0.000000 6.547748 5.475439 6.254748 4.027450 7.506908 7.510459 6.411534 5.885435 3.467925 4.612086 7.706901 3.449372 7.064190 2.165442 8.592485 2.200423 8.324535 1.095118 8.440460 7.873788 7.161842 7.870344 8.447155 7.172234 7.487053 6.047402 6.051451 4.727857 8.271834 4.303927 7.075117 2.512132 9.659220 2.527964 9.229476 0.000000 C18H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1925999999999 AuxInfo=1/0/N:5,6,7,17,18,15,16,13,14,11,12,10,8,9,3,4,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:36CC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s4;s8s9;s3;s4;s8;s9;s11;s12;s13s15;s14s16;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5753069 0.4001818 0.2502252 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= 10440 NPrTT= 53082 LenC2= 9695 LenP2D= 32147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.96D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -695.441931849555 -695.554721191479 -0.112789341924 -695.731693408203 -0.176972216724 -695.721760328750 0.009933079453 -695.740047963396 -0.018287634646 -695.741708658181 -0.001660694785 -695.741840757237 -0.000132099056 -695.741853047601 -0.000012290364 -695.741559878442 0.000293169159 -695.741559979001 -0.000000100559 -695.741560245253 -0.000000266252 -695.741560531539 -0.000000286286 -695.741560594862 -0.000000063324 -695.741560597706 -0.000000002844 -695.741560598078 -0.000000000372 -695.741560598134 -0.000000000056 -695.741560598137 -0.000000000003 -695.741560598 17 6.919684528213e+02 -4.093376026600e+03 1.465739982643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905788. IVT= 161974 IEndB= 161974 NGot= 2818572288 MDV= 2543775549 LenX= 2543775549 LenY= 2543728452 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754360. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 1.02D+03 2.13D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 2.14D+02 2.87D+00. 108 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 8.92D-01 9.96D-02. 108 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 2.81D-04 2.28D-03. 66 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 5.14D-08 2.39D-05. 11 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 5.27D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 2.67D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 511 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.143 -3.366 220.172 -0.007 -0.103 98.762 679.830 -8.839 470.775 -0.019 -0.417 157.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2225.800S 2017-08-27T09:50:48.000+02:00 -9.92757 -9.92110 -9.91968 -9.91757 -9.91315 -9.91291 -9.90430 -9.90410 -9.90379 -9.90280 -9.90236 -9.90183 -9.90050 -9.89953 -9.89654 -9.88519 -9.88042 -9.88037 -0.79792 -0.76844 -0.74566 -0.72260 -0.69363 -0.67808 -0.66671 -0.63352 -0.61776 -0.60973 -0.58128 -0.55338 -0.54392 -0.52803 -0.49721 -0.47503 -0.46611 -0.43832 -0.41991 -0.41184 -0.41153 -0.39986 -0.39436 -0.38535 -0.37321 -0.36211 -0.35983 -0.35309 -0.34488 -0.33746 -0.33479 -0.32808 -0.31990 -0.31698 -0.31394 -0.30476 -0.29774 -0.28964 -0.27085 -0.26747 -0.26345 -0.25410 -0.22556 -0.21727 -0.17109 -0.08781 -0.04173 -0.02899 0.00037 0.02295 0.08539 0.08704 0.09505 0.10072 0.10965 0.11009 0.11303 0.11827 0.12377 0.12627 0.13784 0.13945 0.14345 0.14695 0.15345 0.16267 0.16942 0.17268 0.18149 0.18903 0.19912 0.20731 0.20993 0.21445 0.22118 0.22767 0.23865 0.23894 0.24251 0.24935 0.25092 0.26695 0.26934 0.27559 0.28623 0.28935 0.29958 0.30196 0.30373 0.31347 0.31690 0.31922 0.34069 0.34089 0.34539 0.35481 0.35725 0.35960 0.36226 0.36826 0.37503 0.38202 0.38740 0.38993 0.39337 0.39377 0.40004 0.40624 0.41006 0.41657 0.42523 0.42677 0.43529 0.44093 0.45755 0.46030 0.47015 0.48491 0.49407 0.50793 0.51833 0.51952 0.53510 0.54533 0.56136 0.57260 0.57744 0.59101 0.59451 0.60349 0.62031 0.63306 0.63962 0.64680 0.66738 0.68249 0.69556 0.70908 0.73926 0.79819 0.81266 0.83695 0.85593 0.86705 0.89700 0.92221 0.93611 0.95350 0.98084 0.98285 0.99264 1.00017 1.01255 1.01920 1.02618 1.05321 1.05847 1.07117 1.09171 1.10128 1.15263 1.16784 1.17323 1.17504 1.19434 1.19706 1.20472 1.23141 1.23511 1.23642 1.25033 1.27009 1.29772 1.34101 1.36132 1.37391 1.40613 1.46816 1.52196 1.52622 22.29241 22.45407 22.51556 22.56591 22.57647 22.60239 22.63770 22.63917 22.64985 22.66261 22.68247 22.70587 22.71637 22.73494 22.77806 22.79040 22.80159 22.81772 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.142163 0.295023 0.162578 0.140913 -0.742066 -0.743094 -0.774922 0.442972 0.456524 -0.823966 -0.359901 -0.335116 -0.455035 -0.467107 -0.310359 -0.298631 -0.260588 -0.254606 0.209994 0.258957 0.219138 0.259852 0.210284 0.219013 0.219013 0.218368 0.219261 0.242917 0.259055 0.249484 0.244332 0.243882 0.227246 0.222794 0.231328 0.230303 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C C C C C C C C C C C 0.142163 0.295023 0.162578 0.140913 -0.053978 -0.053945 -0.118281 0.442972 0.456524 -0.581050 -0.100846 -0.085632 -0.210703 -0.223225 -0.083114 -0.075837 -0.029260 -0.024302 0.00000 5.07835435e-02 2.31291143e-01 -1.00812596e-03 3.09142980e+02 -3.36588649e+00 2.20171696e+02 -6.99997224e-03 -1.03042872e-01 9.87624884e+01 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