Gaussian 09 GINC-KIMIK2028 CBGUSER 000096012 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.13509999999997 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,4,5,6,7,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s2;s3;s6;s6;s7;s7;s2;s3;s4;s4;s5;s5;s1;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12273.inp" -scrdir="/scratch/" chk=000096012.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096012 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 14 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 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 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 R39 1 1 1 2 2 2 3 3 3 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 2 3 20 4 8 14 5 9 15 6 16 17 7 18 19 10 11 21 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.4476 1.4598 1.0092 1.5363 1.5268 1.0932 1.5363 1.5268 1.0925 1.5434 1.0988 1.0985 1.5434 1.0988 1.0985 1.5314 1.5293 1.0973 1.5315 1.5292 1.097 1.0963 1.0967 1.0944 1.0963 1.0966 1.0942 1.095 1.0959 1.0944 1.0936 1.0941 1.0988 1.095 1.0959 1.0944 1.0945 1.0933 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 3 1 1 1 4 4 8 1 1 1 5 5 9 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 10 10 11 5 5 5 12 12 13 2 2 2 23 23 24 3 3 3 26 26 27 6 6 6 29 29 30 6 6 6 32 32 33 7 7 7 35 35 36 7 7 7 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 20 20 4 8 14 8 14 14 5 9 15 9 15 15 6 16 17 16 17 17 7 18 19 18 19 19 10 11 21 11 21 21 12 13 22 13 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 111.2746 110.2399 104.6848 110.0725 108.8011 112.9877 110.751 106.6084 107.5935 110.0731 108.7983 112.8783 110.7482 106.3731 107.9473 115.0562 109.7679 108.8368 108.7934 108.1904 105.7829 115.0582 109.8375 108.8101 108.7889 108.1829 105.745 109.6682 112.4823 107.4187 109.6576 108.8675 108.6576 109.668 112.4814 107.6064 109.648 108.856 108.4933 112.0279 110.1409 112.9797 106.7913 108.8798 105.6474 112.2232 110.0749 112.9342 106.7709 108.7476 105.7085 111.0816 109.8742 112.7775 107.4344 108.4572 106.9943 113.0582 114.5055 107.5941 111.9603 105.1549 103.5457 111.1201 109.8781 112.7212 107.4315 108.5179 106.95 111.5613 113.5822 109.0312 109.9095 106.7703 105.5866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3 3 3 20 20 20 2 2 2 20 20 20 1 1 1 8 8 8 14 14 14 1 1 1 4 4 4 14 14 14 1 1 1 9 9 9 15 15 15 1 1 1 5 5 5 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 11 11 11 21 21 21 4 4 4 10 10 10 21 21 21 5 5 5 13 13 13 22 22 22 5 5 5 12 12 12 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 8 14 4 8 14 5 9 15 5 9 15 6 16 17 6 16 17 6 16 17 23 24 25 23 24 25 23 24 25 7 18 19 7 18 19 7 18 19 26 27 28 26 27 28 26 27 28 10 11 21 10 11 21 10 11 21 12 13 22 12 13 22 12 13 22 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -178.9073 59.5668 -59.8571 -63.2166 175.2576 55.8337 -177.5222 60.9567 -58.8406 63.4111 -58.11 -177.9073 61.5983 -61.4884 -176.8282 -178.0455 58.8678 -56.4719 -61.2817 175.6316 60.2918 47.53 166.2363 -75.8868 -73.5809 45.1254 163.0024 170.2643 -71.0294 46.8475 61.5987 -61.5387 -176.8563 -178.05 58.8126 -56.505 -61.0016 175.861 60.5434 48.8297 167.5917 -74.5279 -72.2784 46.4836 164.3641 171.6456 -69.5924 48.288 57.8022 -64.511 175.9703 -178.593 59.0938 -60.4248 -64.1212 173.5656 54.047 57.7992 -64.5009 176.0613 -178.5064 59.1936 -60.2443 -64.0853 173.6146 54.1768 51.996 170.7333 -70.001 175.9759 -65.2868 53.9789 -65.2684 53.4689 172.7346 -32.0415 97.8033 -147.7032 -154.3607 -24.5159 89.9776 86.7539 -143.4012 -28.9077 51.5377 170.298 -70.5262 175.5098 -65.73 53.4459 -65.9461 52.8141 171.99 -44.8425 80.0482 -162.5194 -167.1539 -42.2632 75.1692 74.0777 -161.0316 -43.5992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 42549 LenC2= 8423 LenP2D= 27868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.70D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00182 0.00198 0.00272 0.00350 0.00370 0.00393 0.00415 0.00441 0.00550 0.00597 0.00706 0.02115 0.03129 0.03435 0.03691 0.03740 0.04089 0.04563 0.04699 0.04756 0.04776 0.04809 0.04987 0.05031 0.05178 0.05219 0.05397 0.05461 0.05469 0.05487 0.05510 0.05560 0.05578 0.05587 0.05600 0.05625 0.05694 0.05764 0.06064 0.06362 0.09075 0.09352 0.12346 0.12783 0.12944 0.15410 0.15756 0.15805 0.15883 0.15957 0.15987 0.16000 0.16001 0.16002 0.16006 0.16009 0.16015 0.16022 0.16066 0.16097 0.16167 0.16294 0.16556 0.16669 0.17629 0.17675 0.17887 0.17984 0.18564 0.19680 0.20169 0.25307 0.26698 0.28070 0.28659 0.28909 0.29249 0.29418 0.29532 0.29691 0.29935 0.30695 0.31171 0.32773 0.33670 0.33834 0.33854 0.33879 0.33918 0.33950 0.34001 0.34048 0.34066 0.34075 0.34106 0.34128 0.34152 0.34173 0.34237 0.34264 0.34293 0.34302 0.34328 0.34355 0.34432 0.34496 0.34543 0.34691 0.35465 0.37095 0.38414 0.44998 0.46302 RFO step: Lambda=-2.16972639D-08. 1 2 0.00167030 0.00000098 0.00000054 0.00000005 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 R39 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.81488 2.81016 1.94419 2.94273 2.92048 2.11312 2.93323 2.94413 2.09223 2.94502 2.09587 2.09432 2.94777 2.10287 2.09672 2.92724 2.92609 2.10035 2.92393 2.92721 2.10207 2.08920 2.08921 2.08864 2.09330 2.09095 2.08885 2.09052 2.09065 2.09157 2.09256 2.09171 2.09027 2.09197 2.09050 2.08891 2.09301 2.08455 2.09183 2.08064 1.94255 1.93054 1.90236 1.91967 1.95075 1.93170 1.88534 1.87391 1.92390 1.99327 1.87430 1.90798 1.88467 1.87597 2.04288 1.87485 1.89254 1.91759 1.87124 1.85633 2.06876 1.89222 1.85913 1.89904 1.88415 1.84849 1.95255 1.98470 1.84905 1.93058 1.86942 1.87001 1.95919 1.98261 1.84100 1.93181 1.87437 1.86682 1.92007 1.92465 1.95653 1.89785 1.88572 1.87741 1.93234 1.93363 1.94810 1.88370 1.88671 1.87696 1.94020 1.93597 1.94398 1.88378 1.88092 1.87624 1.94511 1.94243 1.93075 1.89204 1.87743 1.87328 1.94852 1.93087 1.93009 1.88201 1.89058 1.87953 1.93863 1.92285 1.93072 1.89100 1.87915 1.90025 -3.01878 1.14368 -0.93610 -0.73921 -2.85994 1.34346 -3.13991 0.98742 -1.09087 0.85838 -1.29748 2.90742 1.60562 -0.55979 -2.55938 -2.56417 1.55360 -0.44599 -0.51729 -2.68270 1.60090 1.06099 -3.12893 -1.03766 -1.04212 1.05114 -3.14077 -3.09601 -1.00274 1.08852 1.09180 -1.08281 -3.06527 -2.98674 1.12184 -0.86062 -0.95081 -3.12542 1.17531 1.12738 -3.06650 -0.97529 -1.03703 1.05227 -3.13970 -3.07846 -0.98916 1.10205 1.20001 -1.00273 -3.05189 -2.93961 1.14084 -0.90832 -0.92928 -3.13201 1.10202 0.82566 -1.38265 2.86152 2.99692 0.78861 -1.25040 -1.28777 2.78711 0.74809 0.96524 3.06138 -1.13267 -3.08599 -0.98985 1.09929 -1.05367 1.04247 3.13160 -0.95318 1.16118 -3.04108 3.11574 -1.05308 1.02784 1.08378 -3.08504 -1.00411 0.90074 2.99675 -1.20559 3.13618 -1.05100 1.02985 -1.11500 0.98101 3.06187 -0.94403 1.15144 -3.02983 3.11653 -1.07119 1.03073 1.07984 -3.10787 -1.00595 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 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 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 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 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00018 -0.00016 -0.00014 -0.00013 -0.00019 -0.00017 -0.00016 -0.00020 -0.00018 -0.00017 -0.00022 -0.00021 -0.00021 -0.00018 -0.00017 -0.00017 -0.00019 -0.00019 -0.00019 -0.00023 -0.00023 -0.00024 -0.00021 -0.00021 -0.00022 -0.00019 -0.00018 -0.00020 0.00002 -0.00001 0.00004 0.00004 0.00001 0.00006 0.00005 0.00002 0.00006 -0.00001 -0.00012 -0.00002 -0.00008 0.00004 -0.00001 0.00010 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00005 -0.00001 0.00001 0.00001 0.00006 0.00000 0.00004 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00005 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00019 0.00017 0.00004 -0.00003 -0.00007 0.00005 -0.00009 0.00001 0.00011 -0.00005 -0.00001 0.00004 0.00010 -0.00004 -0.00004 -0.00005 0.00004 -0.00002 0.00007 0.00001 -0.00006 -0.00003 -0.00001 0.00005 -0.00002 0.00003 0.00000 -0.00009 0.00003 0.00008 -0.00011 0.00007 0.00004 0.00004 0.00005 -0.00001 -0.00002 -0.00007 -0.00001 -0.00012 0.00010 0.00002 0.00002 -0.00005 0.00003 0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00001 0.00008 -0.00003 -0.00011 -0.00002 0.00006 0.00002 0.00001 -0.00006 0.00006 0.00001 0.00002 -0.00004 -0.00003 0.00000 -0.00003 0.00003 0.00001 0.00002 0.00114 0.00130 0.00117 0.00157 0.00173 0.00160 0.00080 0.00071 0.00074 0.00032 0.00023 0.00026 -0.00001 -0.00010 -0.00005 -0.00016 -0.00026 -0.00020 -0.00007 -0.00016 -0.00010 0.00102 0.00104 0.00116 0.00115 0.00117 0.00129 0.00112 0.00114 0.00125 -0.00003 0.00004 0.00002 0.00000 0.00006 0.00005 -0.00002 0.00005 0.00003 -0.00014 -0.00013 -0.00013 -0.00014 -0.00013 -0.00013 -0.00012 -0.00011 -0.00011 0.00023 0.00043 0.00031 0.00030 0.00050 0.00039 0.00028 0.00048 0.00036 0.00038 0.00032 0.00031 0.00031 0.00026 0.00025 0.00032 0.00026 0.00025 -0.00036 -0.00034 -0.00032 -0.00048 -0.00046 -0.00044 -0.00044 -0.00042 -0.00040 -0.00087 -0.00085 -0.00092 -0.00068 -0.00066 -0.00073 -0.00073 -0.00071 -0.00078 0.00018 0.00015 0.00010 0.00027 0.00024 0.00019 0.00021 0.00018 0.00013 -0.00001 0.00000 0.00001 -0.00009 -0.00008 -0.00007 0.00000 0.00002 0.00003 2.81487 2.81004 1.94417 2.94265 2.92051 2.11311 2.93333 2.94411 2.09223 2.94501 2.09590 2.09433 2.94782 2.10286 2.09673 2.92725 2.92615 2.10035 2.92397 2.92723 2.10207 2.08920 2.08924 2.08864 2.09331 2.09096 2.08887 2.09053 2.09065 2.09159 2.09251 2.09170 2.09029 2.09197 2.09051 2.08890 2.09300 2.08455 2.09185 2.08083 1.94271 1.93058 1.90233 1.91960 1.95081 1.93161 1.88535 1.87403 1.92384 1.99326 1.87434 1.90808 1.88462 1.87593 2.04282 1.87489 1.89253 1.91767 1.87125 1.85628 2.06873 1.89221 1.85918 1.89902 1.88418 1.84849 1.95246 1.98472 1.84913 1.93047 1.86949 1.87006 1.95923 1.98267 1.84099 1.93180 1.87430 1.86681 1.91996 1.92475 1.95655 1.89788 1.88566 1.87744 1.93237 1.93361 1.94813 1.88370 1.88667 1.87696 1.94022 1.93601 1.94397 1.88376 1.88089 1.87625 1.94519 1.94240 1.93064 1.89202 1.87749 1.87329 1.94853 1.93082 1.93015 1.88202 1.89060 1.87949 1.93860 1.92285 1.93069 1.89102 1.87916 1.90027 -3.01764 1.14499 -0.93493 -0.73764 -2.85820 1.34506 -3.13911 0.98814 -1.09013 0.85869 -1.29725 2.90768 1.60561 -0.55989 -2.55943 -2.56433 1.55335 -0.44619 -0.51735 -2.68286 1.60079 1.06201 -3.12789 -1.03651 -1.04097 1.05232 -3.13949 -3.09489 -1.00161 1.08978 1.09177 -1.08277 -3.06524 -2.98675 1.12190 -0.86058 -0.95084 -3.12537 1.17534 1.12725 -3.06662 -0.97542 -1.03717 1.05215 -3.13983 -3.07858 -0.98926 1.10194 1.20024 -1.00230 -3.05158 -2.93930 1.14134 -0.90793 -0.92899 -3.13153 1.10238 0.82604 -1.38233 2.86183 2.99723 0.78887 -1.25016 -1.28745 2.78737 0.74834 0.96489 3.06104 -1.13298 -3.08647 -0.99031 1.09885 -1.05411 1.04204 3.13120 -0.95405 1.16033 -3.04200 3.11506 -1.05375 1.02711 1.08306 -3.08575 -1.00489 0.90092 2.99690 -1.20548 3.13645 -1.05076 1.03005 -1.11479 0.98119 3.06200 -0.94404 1.15144 -3.02981 3.11643 -1.07127 1.03066 1.07985 -3.10786 -1.00592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.006029 0.001670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.782815e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 3 3 3 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 2 3 20 4 8 14 5 9 15 6 16 17 7 18 19 10 11 21 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.4896 1.4871 1.0288 1.5572 1.5454 1.1182 1.5522 1.558 1.1072 1.5584 1.1091 1.1083 1.5599 1.1128 1.1095 1.549 1.5484 1.1115 1.5473 1.549 1.1124 1.1056 1.1056 1.1053 1.1077 1.1065 1.1054 1.1063 1.1063 1.1068 1.1073 1.1069 1.1061 1.107 1.1062 1.1054 1.1076 1.1031 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 3 1 1 1 4 4 8 1 1 1 5 5 9 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 10 10 11 5 5 5 12 12 13 2 2 2 23 23 24 3 3 3 26 26 27 6 6 6 29 29 30 6 6 6 32 32 33 7 7 7 35 35 36 7 7 7 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 20 20 4 8 14 8 14 14 5 9 15 9 15 15 6 16 17 16 17 17 7 18 19 18 19 19 10 11 21 11 21 21 12 13 22 13 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 119.2121 111.2997 110.6116 108.9972 109.9889 111.7699 110.6781 108.0217 107.3674 110.2312 114.2057 107.3893 109.3193 107.9834 107.4854 117.0484 107.4209 108.4348 109.8701 107.2141 106.36 118.5313 108.4164 106.5203 108.8071 107.9539 105.9106 111.8728 113.7147 105.9429 110.6139 107.1101 107.1438 112.2532 113.5954 105.4813 110.6848 107.3936 106.9608 110.012 110.2744 112.101 108.7389 108.0436 107.5675 110.7149 110.7888 111.6182 107.9282 108.1003 107.542 111.1654 110.923 111.3821 107.9328 107.769 107.5008 111.4466 111.2932 110.6241 108.4057 107.5689 107.3308 111.6417 110.6309 110.5859 107.8314 108.3223 107.6891 111.0754 110.1711 110.622 108.3461 107.6672 108.8763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3 3 3 20 20 20 2 2 2 20 20 20 1 1 1 8 8 8 14 14 14 1 1 1 4 4 4 14 14 14 1 1 1 9 9 9 15 15 15 1 1 1 5 5 5 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 11 11 11 21 21 21 4 4 4 10 10 10 21 21 21 5 5 5 13 13 13 22 22 22 5 5 5 12 12 12 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 8 14 4 8 14 5 9 15 5 9 15 6 16 17 6 16 17 6 16 17 23 24 25 23 24 25 23 24 25 7 18 19 7 18 19 7 18 19 26 27 28 26 27 28 26 27 28 10 11 21 10 11 21 10 11 21 12 13 22 12 13 22 12 13 22 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -172.9631 65.5283 -53.6346 -42.3536 -163.8623 76.9749 -179.9034 56.5752 -62.502 49.1815 -74.34 166.5828 91.9953 -32.0737 -146.6418 -146.9161 89.0149 -25.5533 -29.6383 -153.7073 91.7245 60.7904 -179.2744 -59.4536 -59.7091 60.2261 -179.9531 -177.3883 -57.453 62.3677 62.5553 -62.0402 -175.6269 -171.1278 64.2766 -49.31 -54.4776 -179.0732 67.3401 64.5943 -175.6973 -55.8799 -59.4175 60.2909 -179.8917 -176.3829 -56.6744 63.143 68.7553 -57.4523 -174.8602 -168.4271 65.3653 -52.0426 -53.2436 -179.4512 63.1409 47.3067 -79.22 163.9531 171.7109 45.1842 -71.6428 -73.7839 159.6894 42.8625 55.3044 175.4043 -64.897 -176.8141 -56.7142 62.9845 -60.3709 59.729 179.4277 -54.6134 66.5308 -174.2411 178.5185 -60.3373 58.8908 62.0962 -176.7596 -57.5315 51.6086 171.701 -69.0749 179.6898 -60.2177 59.0063 -63.8845 56.2079 175.432 -54.0891 65.9725 -173.5963 178.5637 -61.3747 59.0565 61.8705 -178.0679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:10,11,12,13,8,9,4,5,6,7,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s2;s3;s6;s6;s7;s7;s2;s3;s4;s4;s5;s5;s1;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.447617 0.000000 1.459807 2.400033 0.000000 2.445918 1.536332 3.759106 0.000000 2.455780 3.755448 1.536331 4.899437 0.000000 3.035468 2.598239 4.377835 1.543406 5.283351 0.000000 3.041857 4.362529 2.598260 5.265199 1.543398 5.764794 0.000000 2.418970 1.526817 2.836444 2.520651 4.217820 3.929578 4.594561 0.000000 2.428726 2.855094 1.526831 4.243703 2.520620 4.630694 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7.259783 2.204710 8.000298 4.257648 5.967026 1.106257 3.516871 8.294197 7.642866 3.268112 6.341312 3.765955 2.493136 7.204699 8.051185 4.906697 2.507353 9.025040 4.866845 3.760983 5.093401 5.969940 6.984149 5.279821 0.000000 5.215773 4.279151 6.250740 3.537376 7.330675 2.201688 8.231124 5.377257 5.997366 1.106323 2.778638 8.828753 7.833641 3.776909 6.865917 4.364982 3.731702 7.015687 8.094922 4.926286 2.499504 9.145454 6.038719 5.139253 6.112479 5.672879 7.023959 5.447413 1.789252 0.000000 4.080359 2.999309 4.902360 2.882003 6.176095 2.207865 7.189450 3.988496 4.530289 1.106809 2.836230 7.629555 7.080225 2.220407 5.393818 3.921754 3.138221 6.055701 6.833387 4.068350 3.094588 8.135330 4.844595 3.779322 4.549134 4.419705 5.511515 3.822843 1.787782 1.784777 0.000000 3.199856 3.458349 4.338062 2.837555 4.712093 2.208540 5.284415 4.927649 4.727098 3.520694 1.107338 6.282413 4.548210 3.689180 5.240777 2.698125 3.843252 4.125412 5.676253 2.311267 2.523556 6.039317 5.156275 5.447715 5.606022 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4.173893 6.423139 3.536090 7.663430 2.196371 5.414770 5.586673 8.765501 7.559704 1.106243 2.802284 6.471375 3.786743 5.849377 6.945265 4.363732 3.849844 5.004410 8.186948 2.475316 4.827746 6.448828 5.173242 6.174172 5.688187 6.260250 9.104894 9.684024 8.567057 6.980550 7.305297 8.602289 1.788654 0.000000 3.106831 3.981127 2.874767 4.898362 2.910695 6.226005 2.195165 3.637549 4.342719 7.192323 6.316419 1.105402 2.791465 4.818993 2.320831 4.505041 5.356697 3.852770 3.443578 3.806096 6.836859 3.087645 3.123682 4.676303 3.408478 5.061853 4.630132 4.810954 7.467251 8.167762 6.950758 5.926865 6.032494 7.406335 1.793540 1.785724 0.000000 3.503791 4.868253 3.775583 5.104841 2.827021 5.682764 2.204553 5.684944 4.947166 7.050097 4.992255 3.517635 1.107576 5.579580 4.406099 4.375112 6.033231 2.499841 3.720648 3.049685 6.053565 2.514822 5.400984 6.700465 5.914597 4.824148 5.494366 5.768606 7.714577 7.655279 7.070101 4.094062 4.938347 5.801348 4.383141 3.814259 3.818091 0.000000 2.556457 3.696491 3.194474 3.923593 2.903787 4.904178 2.189677 4.217507 4.643471 6.246180 4.707424 2.803855 1.103099 4.633781 3.530295 3.130208 4.674446 3.098989 3.939738 2.522660 5.275909 3.079990 3.744556 5.212880 4.561710 4.838182 5.314746 5.220206 6.703537 7.034390 6.304208 3.976200 4.739850 5.698788 3.820099 3.171405 2.594684 1.792391 0.000000 4.200041 5.443226 4.417696 5.712019 3.553951 6.639186 2.198319 5.816461 5.849352 8.015855 6.291398 2.793525 1.106949 6.345923 4.638448 4.860243 6.425861 3.744696 4.326890 4.126152 6.936178 2.479554 5.237022 6.843355 5.996701 6.022464 6.286493 6.602503 8.493235 8.760367 8.064286 5.434168 6.300049 7.200509 3.817725 2.592914 3.133079 1.787800 1.797848 0.000000 1.1020472 0.3795866 0.3701701 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= 183 183 183 183 183 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 42549 LenC2= 8304 LenP2D= 27116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.85D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 183 183 183 183 183 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -526.984140315737 -527.111554662864 -0.127414347127 -527.428573687784 -0.317019024920 -527.433028555841 -0.004454868057 -527.436727941812 -0.003699385971 -527.436813619485 -0.000085677674 -527.436819899815 -0.000006280330 -527.436873778678 -0.000053878862 -527.436874340238 -0.000000561560 -527.436874338324 0.000000001914 -527.436874360716 -0.000000022392 -527.436874361339 -0.000000000623 -527.436874361364 -0.000000000025 -527.436874361353 0.000000000011 -527.436874361 14 5.254352354287e+02 -3.084071386048e+03 1.100889439488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136836. IVT= 122406 IEndB= 122406 NGot= 939524096 MDV= 794552981 LenX= 794552981 LenY= 794518684 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79836503e-01 2.09394956e-01 2.77805583e-01 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 7 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 1 1 1 1 1 1 1 1 1 0.012899668 0.006511993 -0.009572736 -0.013215517 -0.003195942 -0.023616695 0.013693808 -0.000610473 0.018089472 -0.002223150 -0.003428149 -0.004654529 0.002287829 -0.003875342 0.001038402 0.010900740 0.015342218 0.001935365 -0.012631215 0.011536874 -0.004328817 -0.007519649 0.008202472 -0.009684422 0.012201852 0.015983682 0.012144598 -0.011535827 -0.003933050 0.001761029 -0.015298133 -0.027460579 -0.000024376 0.010017164 -0.003536874 -0.002286414 0.008941831 -0.015850241 -0.007315931 -0.006537126 0.009721735 0.008350500 -0.000551695 0.000744130 -0.008332615 0.005485841 -0.003380936 -0.004002914 -0.004527662 0.005822433 -0.002146974 -0.004772310 -0.004605466 0.006184299 0.004006693 0.005548672 0.002829946 -0.006119965 -0.014208741 0.007477018 -0.004825536 -0.002751501 -0.003440243 0.006004378 -0.002934900 0.004380465 0.003998822 -0.005013625 -0.000971431 -0.005614991 0.002313843 -0.003436155 0.004787483 0.004046008 0.002545358 -0.004208621 -0.004825005 0.003268638 0.004763139 0.003891110 0.005264512 -0.005402825 0.003699624 -0.002456289 -0.003889720 0.006019290 -0.002010297 -0.004564521 -0.002906380 0.005799497 0.005686792 0.003137871 0.002359398 0.006913949 0.001955289 -0.001144714 0.006088536 0.004889526 0.003911032 -0.003371765 -0.007104174 0.003184644 0.004525147 0.006474312 0.002125171 0.004548674 -0.003101750 -0.005327926 -0.006016573 0.002179667 -0.001956286 -0.006305999 -0.002079904 0.003242445 -0.005071351 0.005050875 0.002950130 0.006451808 -0.008268591 -0.002132154 0.027460579 0.007472906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -527.466256114754 -527.466291152489 -0.000035037735 -527.466291069819 0.000000082671 -527.466291244165 -0.000000174346 -527.466291247559 -0.000000003394 -527.466291248402 -0.000000000844 -527.466291248446 -0.000000000044 -527.466291248 7 5.244247765787e+02 -3.006371796341e+03 1.062630886850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136836. IVT= 122406 IEndB= 122406 NGot= 939524096 MDV= 794552981 LenX= 794552981 LenY= 794518684 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -13.963560 -9.916610 -9.915430 -9.899706 -9.890082 -9.882350 -9.881815 -9.881070 -9.877729 -9.874864 -9.872807 -9.868101 -9.862114 -0.811117 -0.728506 -0.710532 -0.679367 -0.646519 -0.610039 -0.603843 -0.599468 -0.596460 -0.541185 -0.507666 -0.488502 -0.475195 -0.432430 -0.408743 -0.398534 -0.394865 -0.386240 -0.378938 -0.369460 -0.357023 -0.354750 -0.344584 -0.341543 -0.331829 -0.323196 -0.322022 -0.317091 -0.309339 -0.307677 -0.303372 -0.297401 -0.288870 -0.278223 -0.269583 -0.268780 -0.264413 -0.255696 -0.252426 -0.155217 0.063020 0.081848 0.085291 0.092316 0.102613 0.110922 0.118823 0.121642 0.129851 0.131668 0.134251 0.141527 0.143139 0.145821 0.148148 0.154677 0.157405 0.161397 0.165957 0.167883 0.172633 0.180845 0.184444 0.187360 0.188989 0.194113 0.198934 0.204850 0.206539 0.213217 0.220806 0.225545 0.231416 0.232735 0.237090 0.243338 0.254329 0.260930 0.264168 0.281627 0.288434 0.294112 0.302005 0.308499 0.328225 0.335850 0.338901 0.342362 0.349927 0.353275 0.356800 0.364939 0.372171 0.376256 0.384021 0.389065 0.398669 0.413691 0.434583 0.439604 0.446617 0.459917 0.464136 0.470219 0.474206 0.490702 0.498225 0.508009 0.527214 0.541704 0.555095 0.557772 0.631341 0.648046 0.680196 0.757777 0.808280 0.822880 0.846102 0.883468 0.910075 0.920891 0.937017 0.949616 0.961210 0.977482 0.991438 1.009583 1.016094 1.033199 1.044235 1.048548 1.070646 1.073381 1.088999 1.098819 1.109584 1.115875 1.126810 1.135576 1.137237 1.140564 1.164545 1.167615 1.175710 1.196371 1.213571 1.248686 1.262211 1.285097 1.313863 1.318296 1.346319 1.359397 1.382492 1.413691 1.458728 1.606786 22.476756 22.509742 22.574385 22.591382 22.633744 22.646301 22.653437 22.662152 22.674181 22.687124 22.693583 22.699608 31.557732 22.048114 15.960462 15.960158 15.960357 15.960475 15.957511 15.957143 15.957103 15.957280 15.956445 15.956347 15.957157 15.957039 1.673190 1.328557 1.378456 1.399004 1.459821 1.347203 1.364572 1.375380 1.340973 1.361440 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15936 0.83095 0.82782 0.80139 0.96142 0.94890 1.13321 0.15840 0.15931 0.38300 1.17439 0.81414 0.73280 0.54070 0.82125 0.86367 0.88923 0.01909 0.03086 0.07741 1.17438 0.81414 0.73072 0.55428 0.83276 0.87708 0.86856 0.02122 0.09595 0.07397 1.17432 0.81413 0.72246 0.65855 0.88502 0.88894 0.87715 0.13135 0.16188 0.15302 1.17434 0.81413 0.72311 0.65085 0.87650 0.88908 0.87839 0.14402 0.15015 0.14699 1.17437 0.81418 0.72540 0.55190 0.86064 0.87334 0.86183 0.05383 0.07705 0.04360 1.17437 0.81418 0.72494 0.55542 0.88155 0.85595 0.85682 0.07987 0.02132 0.02653 1.17426 0.81427 0.72662 0.69284 0.91496 0.89922 0.88999 0.23121 0.20299 0.18991 1.17427 0.81427 0.72409 0.69852 0.91280 0.90686 0.88107 0.22449 0.22018 0.16824 1.17427 0.81433 0.72563 0.68760 0.89296 0.89279 0.91219 0.19266 0.18365 0.22624 1.17427 0.81433 0.72453 0.70082 0.90862 0.90594 0.88599 0.21985 0.21747 0.17434 1.17426 0.81432 0.72477 0.69849 0.91654 0.89320 0.89079 0.23982 0.19032 0.19227 1.17427 0.81432 0.72536 0.69217 0.91692 0.87912 0.90435 0.22444 0.17801 0.21605 0.51802 0.30894 0.52093 0.26472 0.51173 0.26587 0.51417 0.29749 0.51286 0.30013 0.51435 0.29204 0.50791 0.22522 0.51715 0.28907 0.51789 0.30150 0.50885 0.26697 0.51092 0.28077 0.51310 0.27309 0.50990 0.28833 0.51019 0.27627 0.51219 0.26988 0.51159 0.27578 0.51108 0.27875 0.51095 0.28138 0.51191 0.27897 0.51153 0.27014 0.51088 0.27606 0.51199 0.28091 0.51149 0.28141 0.51061 0.25712 0.51230 0.29162 0.50736 0.24533 0.51185 0.28732 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 37 38 39 40 N 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 H H H H H H H H H -0.363756 0.036468 -0.043071 -0.466832 -0.447559 -0.036137 0.009047 -0.736286 -0.724789 -0.702324 -0.726165 -0.734797 -0.725000 0.173038 0.214347 0.222408 0.188336 0.187010 0.193603 0.266872 0.193779 0.180611 0.224181 0.208307 0.213812 0.201774 0.213536 0.217931 0.212638 0.210168 0.207670 0.209119 0.218324 0.213064 0.207099 0.207099 0.232270 0.196076 0.247306 0.200821 0.00000 -2.72471578e-01 3.34198512e-02 2.85953637e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6926 0.0849 0.7268 1.0075 -84.9489 -86.1164 -87.2915 1.4618 1.7157 -0.6697 1.1700 0.0025 -1.1725 1.4618 1.7157 -0.6697 -4.8089 1.0830 -4.0776 -1.8421 -2.0316 -0.1892 -2.4259 -1.9474 0.7658 3.2840 -3317.0528 -864.4211 -770.0317 43.3087 45.3241 35.7189 -0.3698 39.0781 -0.6992 -691.2082 -670.4277 -272.7489 1.4225 17.0294 6.0177 0 -527.4662912 9.926E-9 7.533E-6 0.8698917,0.0018544,-0.8717461,1.0868274,1.2755513,-0.4979333 C01 [X(C12H27N1)] -0.2724716 0.0334199 0.2859536 @ 0.000006060 0.000015834 0.000010445 -0.000025311 -0.000008038 0.000006033 -0.000020994 0.000000434 0.000007371 0.000016995 0.000013585 0.000008828 0.000010929 -0.000004372 0.000002710 -0.000008091 -0.000006097 -0.000018201 -0.000002425 -0.000005251 -0.000008646 -0.000007894 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0.000000199 0.000004869 -0.000005469 -0.000002455 0.000002325 -0.000008200 0.000001961 0.000002586 -0.000008540 0.000005127 0.000007488 -0.000005567 0.000000032 0.000004520 -0.000002222 0.000004637 0.000002191 -0.000007870 158.13509999999997 AuxInfo=1/0/N:10,11,12,13,8,9,4,5,6,7,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s2;s3;s6;s6;s7;s7;s2;s3;s4;s4;s5;s5;s1;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000096012 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,4,5,6,7,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s2;s3;s6;s6;s7;s7;s2;s3;s4;s4;s5;s5;s1;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20423.inp" -scrdir="/scratch/" chk=000096012-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 000096012 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 14 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 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 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| 0.000210 0.000050 0.065852 0.027387 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.161518e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 891.8498497386 184 420 184 53 53 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 40 40 40 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 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:10,11,12,13,8,9,4,5,6,7,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s2;s3;s6;s6;s7;s7;s2;s3;s4;s4;s5;s5;s1;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.489570 0.000000 1.487074 2.567555 0.000000 2.480710 1.557224 3.880291 0.000000 2.493418 3.894305 1.552200 4.947424 0.000000 3.407815 2.657223 4.707635 1.558434 5.674898 0.000000 3.157057 4.561671 2.674990 5.389201 1.559894 6.321518 0.000000 2.486181 1.545449 3.124050 2.552056 4.498661 3.909650 4.921651 0.000000 2.557048 3.132553 1.557966 4.496528 2.537060 4.956214 3.991559 3.820035 0.000000 4.339811 3.260599 5.413083 2.574279 6.591755 1.549030 7.438839 4.282569 5.289170 0.000000 3.325406 3.188392 4.419773 2.601412 5.086122 1.548420 5.874394 4.693467 4.518831 2.546764 0.000000 3.628789 4.747828 3.098094 5.694216 2.579807 6.895988 1.547279 4.601797 4.488876 7.911207 6.761451 0.000000 3.200550 4.533340 3.418280 4.908437 2.601363 5.770934 1.549014 5.074141 4.807275 7.098282 5.343074 2.546902 0.000000 2.169042 1.118216 2.842859 2.180092 4.269579 2.704331 5.229401 2.161137 2.802460 2.819161 3.120070 5.498506 5.362620 0.000000 2.102689 2.831053 1.107160 4.253144 2.167093 5.318298 2.876606 2.791281 2.165551 5.931676 5.286122 2.706261 3.796771 3.194325 0.000000 2.492845 2.165449 3.972760 1.109087 4.754753 2.198579 4.905675 3.014467 4.888813 3.522059 2.899852 5.256289 4.166915 3.043756 4.359634 0.000000 3.359651 2.178231 4.675675 1.108266 5.841167 2.163158 6.191188 2.544060 5.280924 2.726660 3.525309 6.274988 5.721588 2.717043 4.842777 1.775040 0.000000 2.743531 4.157380 2.176923 4.994249 1.112791 5.439023 2.188786 5.075565 2.789495 6.412357 4.577972 3.524027 2.731600 4.436774 3.080532 4.779408 6.002478 0.000000 3.422284 4.699204 2.149383 5.896291 1.109538 6.593803 2.175170 5.164563 2.633090 7.373166 5.966156 2.917206 3.507079 4.916997 2.501876 5.797176 6.755292 1.773788 0.000000 1.028818 2.095384 2.084951 2.572666 2.628318 3.092875 3.321571 3.379696 2.897950 4.206302 2.621020 4.156790 3.075347 2.595736 2.962419 2.448155 3.624921 2.445303 3.629557 0.000000 4.236576 3.554233 5.627572 2.148399 6.478816 1.111458 6.948052 4.656228 6.007607 2.155899 2.155817 7.525438 6.181795 3.758979 6.216816 2.424777 2.458481 6.201724 7.460558 3.854731 0.000000 4.181967 5.619928 3.545331 6.441271 2.144049 7.280739 1.112366 6.007179 4.649670 8.407579 6.686000 2.158806 2.154554 6.218240 3.765554 5.935630 7.277556 2.540908 2.332246 4.229924 7.894803 0.000000 2.745684 2.186339 3.491015 2.791776 4.615542 4.321314 4.675843 1.105558 4.522134 4.950904 5.128689 4.186880 4.661121 3.087029 3.071608 2.865916 2.700813 5.251178 5.362482 3.607126 4.879222 5.773092 0.000000 3.446859 2.189702 4.126384 2.800022 5.558953 4.001738 6.026097 1.105564 4.583784 4.042171 5.046722 5.671255 6.122536 2.478255 3.802630 3.474076 2.390618 6.086055 6.193832 4.238577 4.676866 7.112363 1.797179 0.000000 2.766659 2.212541 2.834450 3.530032 4.236851 4.781703 4.760115 1.105259 3.396319 5.046921 5.367407 4.285291 5.245465 2.537967 2.206699 3.970661 3.625401 4.969977 4.691068 3.762121 5.626211 5.776379 1.789084 1.783676 0.000000 2.873748 3.526344 2.207989 4.635186 2.782572 4.769894 4.305946 4.542003 1.107728 5.133295 4.019419 5.116683 4.935106 3.108966 3.095510 5.004968 5.542540 2.575481 2.948089 2.815068 5.797666 4.859852 5.233232 5.265915 4.311633 0.000000 3.501937 4.130897 2.207995 5.556690 2.790356 6.059971 4.223480 4.577690 1.106482 6.333399 5.593190 4.603289 5.311262 3.806602 2.489696 5.917340 6.295265 3.177418 2.420871 3.885730 7.113636 4.693128 5.241558 5.336544 3.935224 1.790518 0.000000 2.821746 2.828113 2.217667 4.226488 3.515142 4.656581 4.859919 3.390404 1.105374 4.701215 4.482651 5.161977 5.568486 2.197848 2.543789 4.842967 4.854782 3.799088 3.673047 3.289933 5.751891 5.620946 4.290829 3.937543 2.965570 1.791575 1.784219 0.000000 4.875958 3.591292 5.988633 2.802399 7.259784 2.204710 8.000298 4.257649 5.967026 1.106258 3.516871 8.294198 7.642867 3.268113 6.341313 3.765956 2.493136 7.204700 8.051185 4.906697 2.507353 9.025040 4.866845 3.760983 5.093401 5.969940 6.984149 5.279821 0.000000 5.215773 4.279151 6.250739 3.537376 7.330675 2.201688 8.231123 5.377257 5.997365 1.106323 2.778638 8.828753 7.833641 3.776909 6.865916 4.364982 3.731701 7.015687 8.094921 4.926286 2.499504 9.145454 6.038718 5.139253 6.112478 5.672878 7.023958 5.447413 1.789251 0.000000 4.080358 2.999309 4.902359 2.882003 6.176095 2.207865 7.189449 3.988496 4.530289 1.106808 2.836230 7.629555 7.080226 2.220407 5.393818 3.921754 3.138221 6.055701 6.833386 4.068350 3.094587 8.135329 4.844594 3.779321 4.549133 4.419705 5.511515 3.822843 1.787782 1.784777 0.000000 3.199856 3.458348 4.338062 2.837554 4.712093 2.208540 5.284414 4.927649 4.727097 3.520694 1.107337 6.282412 4.548210 3.689180 5.240776 2.698125 3.843252 4.125412 5.676252 2.311267 2.523555 6.039317 5.156274 5.447714 5.606021 4.228622 5.767565 4.916114 4.380897 3.800041 3.857533 0.000000 2.952102 2.942169 3.747087 2.927302 4.475451 2.206259 5.504051 4.471786 3.569386 2.813256 1.106883 6.406502 5.260278 2.620816 4.669604 3.373347 3.898538 3.974715 5.229758 2.320834 3.093231 6.279192 5.064895 4.901661 4.943714 2.987664 4.613854 3.548825 3.843981 3.130708 2.652379 1.795940 0.000000 4.411318 4.232011 5.423684 3.553189 6.017923 2.197201 6.846888 5.717338 5.351227 2.791071 1.106124 7.813414 6.274995 4.024287 6.326948 3.866410 4.345951 5.394206 6.847221 3.666225 2.480410 7.589682 6.185983 5.971000 6.391432 4.711209 6.386647 5.284872 3.797322 2.564985 3.188234 1.785822 1.782734 0.000000 4.140096 5.182615 3.247610 6.331749 2.789539 7.515264 2.209750 4.916026 4.385314 8.383262 7.362122 1.107023 3.522031 5.776889 2.661882 6.045838 6.889299 3.843006 2.708721 4.754612 8.245113 2.541514 4.657487 5.948016 4.356090 5.125685 4.242214 5.054681 8.769420 9.310693 7.967688 6.991139 6.866805 8.406039 0.000000 4.548354 5.636464 4.173893 6.423139 3.536090 7.663429 2.196371 5.414770 5.586673 8.765501 7.559703 1.106242 2.802284 6.471374 3.786743 5.849377 6.945265 4.363732 3.849844 5.004410 8.186947 2.475316 4.827745 6.448828 5.173242 6.174172 5.688187 6.260249 9.104895 9.684023 8.567056 6.980550 7.305297 8.602290 1.788654 0.000000 3.106831 3.981127 2.874767 4.898362 2.910695 6.226005 2.195165 3.637549 4.342718 7.192323 6.316419 1.105401 2.791465 4.818993 2.320830 4.505041 5.356697 3.852770 3.443578 3.806096 6.836859 3.087645 3.123682 4.676303 3.408478 5.061852 4.630132 4.810954 7.467251 8.167761 6.950757 5.926864 6.032494 7.406335 1.793540 1.785724 0.000000 3.503790 4.868252 3.775583 5.104840 2.827020 5.682764 2.204552 5.684945 4.947165 7.050097 4.992254 3.517635 1.107576 5.579579 4.406098 4.375111 6.033231 2.499841 3.720648 3.049684 6.053564 2.514822 5.400984 6.700465 5.914596 4.824147 5.494366 5.768605 7.714577 7.655278 7.070100 4.094062 4.938347 5.801348 4.383141 3.814259 3.818091 0.000000 2.556457 3.696491 3.194474 3.923592 2.903787 4.904178 2.189677 4.217507 4.643470 6.246180 4.707423 2.803855 1.103099 4.633781 3.530295 3.130208 4.674445 3.098989 3.939738 2.522660 5.275909 3.079990 3.744556 5.212880 4.561710 4.838182 5.314747 5.220206 6.703538 7.034390 6.304208 3.976199 4.739849 5.698788 3.820100 3.171405 2.594684 1.792391 0.000000 4.200042 5.443226 4.417697 5.712020 3.553951 6.639186 2.198319 5.816462 5.849352 8.015856 6.291399 2.793525 1.106948 6.345924 4.638448 4.860244 6.425861 3.744697 4.326890 4.126153 6.936179 2.479554 5.237022 6.843355 5.996701 6.022464 6.286493 6.602503 8.493236 8.760367 8.064286 5.434168 6.300049 7.200510 3.817725 2.592914 3.133079 1.787801 1.797849 0.000000 C12H27N 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 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:10,11,12,13,8,9,4,5,6,7,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s2;s3;s6;s6;s7;s7;s2;s3;s4;s4;s5;s5;s1;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1020472 0.3795866 0.3701701 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 42549 LenC2= 8304 LenP2D= 27116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.85D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 183 183 183 183 183 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -527.043653382657 -527.169654954118 -0.126001571461 -527.460692761468 -0.291037807350 -527.461896743025 -0.001203981557 -527.465964471586 -0.004067728561 -527.466029506260 -0.000065034674 -527.466034892087 -0.000005385827 -527.466265354996 -0.000230462909 -527.466265795336 -0.000000440340 -527.466265779632 0.000000015704 -527.466265827457 -0.000000047825 -527.466265828324 -0.000000000868 -527.466265828488 -0.000000000164 -527.466265828484 0.000000000004 -527.466265828 14 5.244248620878e+02 -3.006371759837e+03 1.062630782182e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137152. IVT= 122722 IEndB= 122722 NGot= 939524096 MDV= 794552665 LenX= 794552665 LenY= 794518368 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= 17020 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148025866. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 6.94D-15 1.00D-09 XBig12= 1.18D+02 1.69D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 6.94D-15 1.00D-09 XBig12= 6.94D+00 2.87D-01. 120 vectors produced by pass 2 Test12= 6.94D-15 1.00D-09 XBig12= 1.37D-02 7.66D-03. 120 vectors produced by pass 3 Test12= 6.94D-15 1.00D-09 XBig12= 1.71D-06 8.19D-05. 39 vectors produced by pass 4 Test12= 6.94D-15 1.00D-09 XBig12= 3.96D-11 4.50D-07. 3 vectors produced by pass 5 Test12= 6.94D-15 1.00D-09 XBig12= 1.87D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 522 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.122 -0.067 131.719 -0.105 0.285 129.107 217.578 0.144 212.108 -2.683 -0.644 207.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2458.300S 2017-06-29T16:48:48.000+02:00 -13.96357 -9.91661 -9.91543 -9.89971 -9.89008 -9.88234 -9.88182 -9.88107 -9.87773 -9.87487 -9.87280 -9.86810 -9.86210 -0.81112 -0.72851 -0.71053 -0.67937 -0.64652 -0.61004 -0.60384 -0.59947 -0.59645 -0.54119 -0.50767 -0.48850 -0.47520 -0.43244 -0.40874 -0.39853 -0.39487 -0.38624 -0.37894 -0.36946 -0.35702 -0.35475 -0.34458 -0.34154 -0.33183 -0.32320 -0.32202 -0.31709 -0.30934 -0.30768 -0.30337 -0.29740 -0.28887 -0.27822 -0.26958 -0.26878 -0.26441 -0.25570 -0.25242 -0.15523 0.06302 0.08185 0.08529 0.09231 0.10261 0.11092 0.11882 0.12165 0.12985 0.13167 0.13425 0.14152 0.14314 0.14582 0.14815 0.15467 0.15741 0.16139 0.16596 0.16788 0.17264 0.18085 0.18445 0.18736 0.18900 0.19411 0.19894 0.20485 0.20654 0.21322 0.22080 0.22554 0.23141 0.23274 0.23709 0.24334 0.25433 0.26093 0.26417 0.28163 0.28843 0.29411 0.30201 0.30850 0.32822 0.33585 0.33890 0.34236 0.34993 0.35328 0.35681 0.36493 0.37217 0.37626 0.38403 0.38907 0.39866 0.41370 0.43458 0.43959 0.44661 0.45992 0.46411 0.47022 0.47421 0.49071 0.49824 0.50801 0.52721 0.54170 0.55509 0.55778 0.63133 0.64805 0.68018 0.75777 0.80828 0.82289 0.84610 0.88347 0.91008 0.92089 0.93701 0.94961 0.96121 0.97747 0.99144 1.00958 1.01610 1.03320 1.04423 1.04854 1.07065 1.07338 1.08900 1.09882 1.10959 1.11588 1.12681 1.13558 1.13724 1.14057 1.16454 1.16761 1.17572 1.19637 1.21357 1.24869 1.26221 1.28509 1.31386 1.31829 1.34632 1.35939 1.38249 1.41368 1.45872 1.60678 22.47676 22.50974 22.57439 22.59138 22.63374 22.64630 22.65344 22.66215 22.67418 22.68713 22.69359 22.69961 31.55772 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 37 38 39 40 N 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 H H H H H H H H H -0.363793 0.036659 -0.043158 -0.466999 -0.447345 -0.036364 0.008913 -0.736299 -0.724730 -0.702249 -0.725988 -0.734696 -0.724897 0.172993 0.214345 0.222430 0.188404 0.186950 0.193573 0.266869 0.193824 0.180616 0.224187 0.208306 0.213813 0.201758 0.213527 0.217916 0.212643 0.210157 0.207670 0.209092 0.218278 0.213048 0.207072 0.207089 0.232254 0.196030 0.247291 0.200808 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.096924 0.209652 0.171187 -0.056165 -0.066822 0.157460 0.189529 -0.089993 -0.091528 -0.071778 -0.085569 -0.088281 -0.080768 0.00000 2.80912349e-01 -1.88074229e-02 2.79291046e-01 1.55121795e+02 -6.65299372e-02 1.31718624e+02 -1.05194565e-01 2.84942107e-01 1.29106960e+02 -15.7105 -2.9312 -0.0004 0.0003 0.0006 9.7691 21.4824 37.8992 43.6022 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9917 37.8010 43.1866 74.1811 79.0254 117.5328 144.2068 175.3297 185.1424 207.1120 225.0811 227.8204 247.5835 249.3185 266.6725 295.0887 308.5074 346.5001 349.4488 362.2184 379.4795 398.3865 416.4804 442.9683 485.5434 550.9478 579.2407 619.6197 768.3259 775.0026 814.8199 860.7794 868.4548 877.4886 909.0543 916.3835 921.1307 939.9485 956.1018 957.8814 977.0309 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