Gaussian 09 GINC-KIMIK2020 CBGUSER 000128318 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.14209999999986 0 1 AuxInfo=1/0/N:11,12,13,14,15,9,10,16,17,18,19,7,8,5,6,1,2,3,4/E:(2,3,4,5)(6,7)(8,9,10,11)(12,13)(14,15)(16,17,18,19)/CRV:8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:33O1O1O1O1NNNNCCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s9s10;s5;s5;s6;s6;s1s7s12;s2s7s13;s3s8s14;s4s8s15;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16559.inp" -scrdir="/scratch/" chk=000128318.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 000128318 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 18 19 9 12 13 10 14 15 16 17 32 18 19 33 10 11 20 11 21 22 23 16 24 25 17 26 27 18 28 29 19 30 31 1.2308 1.2309 1.2309 1.2309 1.4869 1.4633 1.4634 1.4869 1.4634 1.4634 1.386 1.3859 1.0161 1.386 1.3859 1.0161 1.4898 1.4899 1.0869 1.5005 1.0872 1.0837 1.0837 1.5094 1.0661 1.1004 1.5094 1.0964 1.0963 1.5094 1.1014 1.0683 1.5092 1.0963 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 10 10 14 16 16 17 18 18 19 5 5 5 10 11 6 6 6 9 11 9 9 10 10 22 5 5 5 16 16 24 5 5 5 17 17 26 6 6 6 18 18 28 6 6 6 19 19 30 1 1 7 2 2 7 3 3 8 4 4 8 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 13 13 14 15 15 17 32 32 19 33 33 10 11 20 20 20 9 11 21 21 21 22 23 22 23 23 16 24 25 24 25 25 17 26 27 26 27 27 18 28 29 28 29 29 19 30 31 30 31 31 7 12 12 7 13 13 8 14 14 8 15 15 111.1003 111.1227 110.2584 111.1175 111.1087 110.2589 126.2667 116.8621 116.8712 126.2681 116.8644 116.8675 119.2286 119.1809 114.5264 116.6184 116.3693 119.3761 119.9192 114.4189 116.5886 116.1179 117.8015 118.8672 117.6715 118.5772 113.8766 109.4071 119.6046 109.2418 107.7022 106.2488 103.7919 109.4075 112.5052 110.0574 109.0528 107.2462 108.4253 109.4056 108.5983 120.4042 105.6354 109.0569 102.6343 109.4105 110.0109 112.5541 107.2423 109.0708 108.4036 122.9719 121.4546 115.4997 122.9716 121.4452 115.5088 122.9691 121.4493 115.5073 122.9752 121.4496 115.5014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 14 14 14 15 15 15 10 10 10 15 15 15 10 10 10 14 14 14 17 17 32 32 16 16 32 32 19 19 33 33 18 18 33 33 5 5 20 20 5 5 20 20 6 6 21 21 5 5 24 24 25 25 5 5 26 26 27 27 6 6 28 28 29 29 6 6 30 30 31 31 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 11 20 10 11 20 16 24 25 16 24 25 17 26 27 17 26 27 9 11 21 9 11 21 18 28 29 18 28 29 19 30 31 19 30 31 1 12 1 12 2 13 2 13 3 14 3 14 4 15 4 15 6 21 6 21 22 23 22 23 22 23 22 23 1 7 1 7 1 7 2 7 2 7 2 7 3 8 3 8 3 8 4 8 4 8 4 8 -85.9277 -156.392 59.1211 150.9148 80.4504 -64.0364 173.8334 49.016 -70.2419 -62.5141 172.6686 53.4106 -173.8599 64.7675 -56.2621 62.5006 -58.872 -179.9016 86.3771 156.3338 -58.6735 -150.4623 -80.5057 64.4871 -173.8592 71.3042 -46.4085 62.4937 -52.3428 -170.0555 173.833 56.2655 -64.7368 -62.5148 179.9176 58.9153 -178.1254 -1.2109 1.9161 178.8306 178.1 1.1991 -1.9416 -178.8425 178.0961 1.1948 -1.9366 -178.8379 -178.1227 -1.2105 1.9101 178.8222 0.5612 144.8784 -143.7786 0.5386 -143.469 0.9398 0.3846 144.7934 143.6627 -0.0517 -0.7624 -144.4767 -151.9932 31.0412 -20.5213 162.5131 90.1915 -86.774 152.0304 -31.0171 -84.5328 92.4197 32.6828 -150.3647 152.0365 -31.0108 -91.2376 85.7151 18.4555 -164.5918 -151.9934 31.043 -32.702 150.3345 84.4953 -92.4682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9168 LenP2D= 30178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.26D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00358 0.00723 0.00886 0.00993 0.01143 0.01195 0.01212 0.01261 0.01542 0.01732 0.01862 0.01879 0.01904 0.02044 0.02114 0.02541 0.02675 0.02857 0.02969 0.03370 0.04290 0.04346 0.04921 0.05098 0.05713 0.06570 0.06734 0.06782 0.06832 0.08875 0.09485 0.09752 0.09809 0.09971 0.10049 0.10258 0.10461 0.11101 0.11354 0.11900 0.15082 0.15417 0.15964 0.15983 0.16261 0.17224 0.17786 0.18352 0.18783 0.21615 0.21887 0.22665 0.23417 0.24405 0.24720 0.24980 0.24999 0.26172 0.26977 0.28536 0.30322 0.30525 0.31398 0.31560 0.32224 0.33273 0.33653 0.33935 0.34030 0.34075 0.34114 0.34398 0.34957 0.35084 0.35197 0.35475 0.35575 0.36247 0.37103 0.37256 0.37669 0.39962 0.44727 0.44964 0.45530 0.45929 0.47115 0.47431 0.79048 0.90290 0.90713 0.90735 RFO step: Lambda=-3.03579260D-06. 1 2 3 0.00263351 0.00000336 0.00000000 0.00000685 0.00000648 0.00000648 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.37413 2.37528 2.37415 2.37500 2.73433 2.78400 2.78907 2.73596 2.78496 2.78953 2.66431 2.66267 1.94276 2.66366 2.66379 1.94272 2.94793 2.89367 2.09304 2.88854 2.09241 2.06551 2.06898 2.88695 2.07953 2.12112 2.88492 2.12001 2.08122 2.88660 2.12152 2.08057 2.88610 2.07992 2.12013 2.00199 1.98476 1.96342 1.98504 2.00625 1.95228 2.21148 2.03405 2.03654 2.20984 2.03532 2.03695 2.13183 2.04785 2.03157 1.98063 2.02517 2.13942 2.08386 2.02051 1.97078 2.00743 2.08701 2.00448 2.07722 2.02214 2.01554 1.95980 1.92222 1.97493 1.86457 1.87003 1.86646 1.95370 1.97487 1.91806 1.87160 1.87431 1.86643 1.95785 1.96852 1.92746 1.87152 1.87064 1.86245 1.94988 1.92237 1.97463 1.87328 1.87130 1.86755 2.11371 2.15317 2.01597 2.11506 2.15745 2.01006 2.11630 2.15419 2.01228 2.11471 2.15727 2.01051 -1.54431 -2.75249 1.01887 2.44439 1.23621 -1.27562 3.02347 0.94790 -1.13996 -0.95503 -3.03060 1.16473 -2.98533 1.18065 -0.90423 0.98465 -1.13255 3.06575 1.69989 2.93155 -0.83511 -2.30080 -1.06914 1.44738 -2.99441 1.17323 -0.90892 0.97990 -1.13564 3.06540 2.98470 0.90448 -1.18468 -1.00028 -3.08049 1.11353 -3.04560 0.06897 0.04331 -3.12530 3.06552 -0.03951 -0.02333 -3.12836 3.04717 -0.06412 -0.04287 3.12902 -3.06060 0.04213 0.02939 3.13213 0.04357 2.59393 -2.53482 0.01554 -2.41037 0.10113 0.10375 2.61525 2.39957 -0.12495 -0.12141 -2.64593 -2.74539 0.42390 -0.63628 2.53301 1.35905 -1.75484 2.69946 -0.47970 -1.40796 1.69606 0.59277 -2.58639 2.72936 -0.44327 -1.38342 1.72714 0.61092 -2.56171 -2.69731 0.48420 -0.58827 2.59325 1.41312 -1.68855 -0.00016 -0.00022 -0.00026 -0.00028 -0.00007 -0.00034 0.00000 0.00029 0.00017 0.00006 -0.00001 0.00009 -0.00005 0.00001 0.00011 -0.00006 -0.00037 0.00008 -0.00003 0.00005 -0.00012 -0.00004 -0.00010 -0.00007 0.00001 -0.00015 -0.00002 0.00003 -0.00005 -0.00007 -0.00005 0.00009 -0.00002 -0.00013 -0.00006 -0.00010 0.00005 0.00003 -0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00014 0.00001 0.00004 0.00005 -0.00003 0.00001 0.00006 0.00000 -0.00005 -0.00007 0.00011 0.00001 0.00017 -0.00004 -0.00009 0.00010 -0.00006 -0.00006 -0.00005 0.00002 0.00006 -0.00002 0.00001 0.00002 -0.00005 0.00005 0.00000 0.00001 0.00009 0.00007 -0.00005 -0.00009 -0.00005 0.00001 0.00003 -0.00006 0.00001 -0.00001 0.00003 0.00001 0.00004 -0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00006 0.00000 -0.00001 0.00006 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00004 0.00000 0.00001 -0.00011 -0.00003 -0.00005 -0.00003 0.00004 0.00002 -0.00010 0.00005 0.00000 -0.00010 0.00005 0.00000 0.00004 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00006 0.00003 0.00001 0.00007 0.00003 0.00002 0.00005 -0.00001 0.00005 -0.00001 0.00004 0.00000 0.00004 0.00001 -0.00005 0.00001 -0.00003 0.00003 -0.00003 0.00007 -0.00005 0.00004 0.00001 -0.00007 0.00008 -0.00001 -0.00006 -0.00004 -0.00002 -0.00001 -0.00002 -0.00005 0.00000 -0.00003 -0.00002 0.00004 -0.00007 -0.00001 -0.00002 0.00004 0.00002 0.00006 -0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00005 0.00010 0.00003 -0.00003 -0.00009 0.00002 -0.00008 0.00006 -0.00003 0.00009 0.00000 -0.00011 -0.00021 -0.00019 -0.00027 0.00023 -0.00081 0.00017 0.00090 0.00041 0.00018 0.00000 0.00030 -0.00009 -0.00002 0.00025 -0.00009 -0.00104 0.00048 -0.00004 0.00006 -0.00026 -0.00003 -0.00023 -0.00019 -0.00001 -0.00026 0.00020 0.00021 -0.00021 -0.00016 0.00013 0.00022 0.00015 -0.00032 -0.00004 -0.00090 -0.00002 -0.00042 0.00036 -0.00068 -0.00010 -0.00016 0.00005 0.00008 0.00005 0.00000 -0.00007 -0.00088 0.00083 -0.00014 0.00037 -0.00017 0.00056 0.00030 -0.00052 -0.00023 -0.00007 0.00036 0.00034 0.00016 0.00054 -0.00066 0.00021 -0.00071 -0.00031 -0.00008 0.00013 0.00082 -0.00008 -0.00023 0.00030 -0.00047 0.00031 0.00019 0.00007 0.00095 0.00052 -0.00026 -0.00088 -0.00054 0.00037 0.00022 -0.00089 0.00002 -0.00003 0.00034 0.00010 0.00023 -0.00043 -0.00006 -0.00005 0.00015 -0.00004 0.00020 -0.00026 -0.00011 -0.00001 0.00023 -0.00266 -0.00301 -0.00374 -0.00114 -0.00148 -0.00221 -0.00028 0.00017 -0.00016 -0.00157 -0.00112 -0.00145 -0.00189 -0.00105 -0.00135 -0.00016 0.00069 0.00038 -0.00345 -0.00260 -0.00309 -0.00392 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-0.00067 -0.00069 -0.00223 0.00000 -0.00003 -0.00157 0.00052 0.00109 0.00089 -0.00019 0.00038 0.00018 -0.00311 -0.00259 -0.00269 -0.00170 -0.00117 -0.00128 -0.00111 0.00047 0.00009 -0.00137 0.00020 -0.00018 -0.00074 -0.00115 -0.00116 -0.00011 -0.00052 -0.00054 0.00268 0.00251 0.00242 0.00238 0.00220 0.00211 0.00230 -0.00007 0.00082 -0.00156 -0.00048 -0.00151 0.00101 -0.00002 -0.00192 -0.00038 -0.00039 0.00115 -0.00052 0.00251 -0.00205 0.00098 -0.00017 -0.00137 0.00155 0.00035 -0.00210 -0.00224 -0.00072 -0.00086 -0.00128 -0.00111 -0.00088 -0.00071 -0.00147 0.00096 -0.00251 -0.00007 -0.00179 0.00065 0.00131 0.00237 0.00097 0.00202 0.00077 0.00182 0.00066 -0.00091 0.00184 0.00027 0.00040 -0.00117 -0.00009 -0.00320 0.00042 -0.00269 0.00069 -0.00243 2.37387 2.37491 2.37373 2.37453 2.73456 2.78306 2.78916 2.73711 2.78527 2.78973 2.66435 2.66308 1.94264 2.66367 2.66421 1.94260 2.94599 2.89461 2.09289 2.88861 2.09197 2.06542 2.06875 2.88665 2.07964 2.12059 2.88500 2.12022 2.08100 2.88640 2.12137 2.08088 2.88624 2.07955 2.11997 2.00072 1.98492 1.96372 1.98510 2.00567 1.95245 2.21138 2.03403 2.03659 2.20989 2.03536 2.03681 2.13018 2.04839 2.03153 1.98135 2.02557 2.13992 2.08481 2.01995 1.97027 2.00692 2.08822 2.00436 2.07797 2.02245 2.01459 1.96029 1.92124 1.97492 1.86439 1.87004 1.86716 1.95397 1.97472 1.91835 1.87113 1.87435 1.86644 1.95825 1.96950 1.92789 1.87106 1.86987 1.86172 1.95052 1.92264 1.97371 1.87295 1.87124 1.86795 2.11381 2.15334 2.01564 2.11501 2.15730 2.01029 2.11635 2.15434 2.01203 2.11459 2.15723 2.01077 -1.54498 -2.75318 1.01663 2.44439 1.23618 -1.27719 3.02398 0.94899 -1.13908 -0.95522 -3.03022 1.16490 -2.98843 1.17807 -0.90693 0.98295 -1.13373 3.06446 1.69878 2.93202 -0.83502 -2.30218 -1.06894 1.44720 -2.99515 1.17209 -0.91008 0.97979 -1.13616 3.06486 2.98738 0.90699 -1.18226 -0.99790 -3.07830 1.11564 -3.04330 0.06890 0.04413 -3.12686 3.06503 -0.04102 -0.02233 -3.12838 3.04525 -0.06450 -0.04326 3.13017 -3.06113 0.04464 0.02735 3.13311 0.04339 2.59256 -2.53327 0.01590 -2.41247 0.09889 0.10303 2.61439 2.39829 -0.12607 -0.12229 -2.64665 -2.74686 0.42486 -0.63879 2.53294 1.35727 -1.75419 2.70077 -0.47733 -1.40700 1.69809 0.59354 -2.58457 2.73002 -0.44418 -1.38158 1.72740 0.61132 -2.56288 -2.69740 0.48100 -0.58784 2.59056 1.41380 -1.69098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000368 0.000075 0.009457 0.002633 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.250721e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 18 19 9 12 13 10 14 15 16 17 32 18 19 33 10 11 20 11 21 22 23 16 24 25 17 26 27 18 28 29 19 30 31 1.2563 1.2569 1.2563 1.2568 1.4469 1.4732 1.4759 1.4478 1.4737 1.4762 1.4099 1.409 1.0281 1.4095 1.4096 1.028 1.56 1.5313 1.1076 1.5285 1.1073 1.093 1.0949 1.5277 1.1004 1.1224 1.5266 1.1219 1.1013 1.5275 1.1227 1.101 1.5273 1.1006 1.1219 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001 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 9 9 12 10 10 14 16 16 17 18 18 19 5 5 5 10 11 6 6 6 9 11 9 9 10 10 22 5 5 5 16 16 24 5 5 5 17 17 26 6 6 6 18 18 28 6 6 6 19 19 30 1 1 7 2 2 7 3 3 8 4 4 8 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 13 13 14 15 15 17 32 32 19 33 33 10 11 20 20 20 9 11 21 21 21 22 23 22 23 23 16 24 25 24 25 25 17 26 27 26 27 27 18 28 29 28 29 29 19 30 31 30 31 31 7 12 12 7 13 13 8 14 14 8 15 15 114.7057 113.7185 112.4958 113.7346 114.9497 111.8576 126.7082 116.5427 116.6852 126.6147 116.6155 116.7086 122.1449 117.3334 116.4002 113.4817 116.0336 122.5799 119.3965 115.7664 112.9172 115.0172 119.5769 114.848 119.0159 115.8602 115.4817 112.2884 110.1351 113.155 106.8322 107.1447 106.9402 111.9385 113.1515 109.8967 107.2347 107.39 106.9388 112.1767 112.7876 110.4355 107.2302 107.1799 106.7106 111.7197 110.1437 113.1379 107.3313 107.2176 107.0029 121.1065 123.3677 115.5065 121.1839 123.6128 115.1677 121.2548 123.4259 115.295 121.1637 123.6026 115.1935 -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 = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 14 14 14 15 15 15 10 10 10 15 15 15 10 10 10 14 14 14 17 17 32 32 16 16 32 32 19 19 33 33 18 18 33 33 5 5 20 20 5 5 20 20 6 6 21 21 5 5 24 24 25 25 5 5 26 26 27 27 6 6 28 28 29 29 6 6 30 30 31 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 10 11 20 10 11 20 16 24 25 16 24 25 17 26 27 17 26 27 9 11 21 9 11 21 18 28 29 18 28 29 19 30 31 19 30 31 1 12 1 12 2 13 2 13 3 14 3 14 4 15 4 15 6 21 6 21 22 23 22 23 22 23 22 23 1 7 1 7 1 7 2 7 2 7 2 7 3 8 3 8 3 8 4 8 4 8 4 -88.4822 -157.7061 58.3767 140.0532 70.8293 -73.0879 173.2319 54.3106 -65.3151 -54.7192 -173.6404 66.7339 -171.0467 67.6465 -51.8087 56.4163 -64.8904 175.6543 97.3963 167.9655 -47.8485 -131.8264 -61.2572 82.9288 -171.5672 67.2213 -52.0772 56.1443 -65.0672 175.6342 171.0108 51.8231 -67.8772 -57.3116 -176.4993 63.8004 -174.5001 3.9519 2.4817 -179.0664 175.6412 -2.2636 -1.3368 -179.2415 174.59 -3.6739 -2.4563 179.2798 -175.3597 2.414 1.6842 179.4578 2.4963 148.6211 -145.2343 0.8905 -138.104 5.7941 5.9445 149.8426 137.4853 -7.1593 -6.9562 -151.6008 -157.2994 24.2876 -36.4564 145.1306 77.8679 -100.5451 154.6678 -27.4846 -80.6704 97.1772 33.9632 -148.1893 156.3807 -25.3976 -79.264 98.9578 35.003 -146.7752 -154.5445 27.7429 -33.7051 148.5822 80.9657 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 0 252.14209999999986 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1.30723 1.05254 0.29499 0.42234 0.27574 1.13250 0.85917 0.97667 0.84597 1.12384 1.08093 1.18471 0.37792 0.20882 0.39989 1.13249 0.85919 0.97570 0.84501 1.03234 1.30780 1.05179 0.29762 0.42265 0.27261 1.15939 0.83083 0.83288 0.77583 0.99432 0.90542 1.11766 0.13354 0.08597 0.27832 1.15939 0.83083 0.83233 0.77650 0.99702 0.90754 1.11341 0.13580 0.09012 0.27118 1.15917 0.83103 0.83992 0.68030 1.08372 0.99963 1.05912 0.31536 0.10054 0.25147 1.15917 0.83103 0.83988 0.68008 1.08605 0.99956 1.05708 0.32148 0.09940 0.24526 1.17420 0.81419 0.73809 0.51271 0.86682 0.87513 0.91105 0.01892 0.05373 0.15676 1.17420 0.81420 0.73719 0.51569 0.86528 0.87479 0.90982 0.01868 0.05921 0.15837 1.17414 0.81430 0.73331 0.60939 0.89549 0.88863 0.93725 0.15944 0.16691 0.22195 1.17419 0.81401 0.73652 0.63591 0.96278 0.84275 0.89808 0.21183 0.03470 0.12987 1.17423 0.81409 0.73822 0.62461 0.82793 0.92812 0.93301 0.07593 0.16261 0.15374 1.17420 0.81402 0.73618 0.63901 0.95844 0.84559 0.89784 0.21423 0.03816 0.12967 1.17423 0.81408 0.73838 0.62435 0.82969 0.92684 0.93222 0.07922 0.16046 0.15299 1.17450 0.81403 0.79960 0.20215 0.78386 0.90286 0.81669 0.15904 0.07432 0.13856 1.17451 0.81403 0.79915 0.21097 0.79894 0.87113 0.83216 0.11020 0.14665 0.11611 1.17450 0.81403 0.79946 0.20261 0.78355 0.90275 0.81723 0.15794 0.07460 0.13684 1.17450 0.81403 0.79918 0.21090 0.79720 0.87153 0.83360 0.11232 0.14660 0.11427 0.52233 0.22431 0.52210 0.22601 0.51627 0.23030 0.51060 0.22239 0.52828 0.20587 0.51436 0.25835 0.51509 0.26115 0.51108 0.21465 0.51420 0.25934 0.52710 0.20314 0.51099 0.21448 0.51504 0.26135 0.48646 0.15777 0.48636 0.15741 0.0116 4.6925 -4.7483 6.6757 -123.8076 -119.7913 -112.3800 0.1524 0.0616 -13.2504 -5.1480 -1.1317 6.2796 0.1524 0.0616 -13.2504 2.4912 69.0971 -13.3531 -0.7941 -41.8538 -78.5234 -0.8890 -14.7724 24.7355 -0.5923 -4900.4835 -1813.9520 -784.2743 2.7288 3.6164 0.5939 -61.6024 -2.4375 -17.8985 -1005.4966 -1023.8723 -379.5562 -154.4736 1.0057 -0.2754 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 0 252.14209999999986 AuxInfo=1/0/N:11,12,13,14,15,9,10,16,17,18,19,7,8,5,6,1,2,3,4/E:(2,3,4,5)(6,7)(8,9,10,11)(12,13)(14,15)(16,17,18,19)/CRV:8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:33O1O1O1O1NNNNCCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s9s10;s5;s5;s6;s6;s1s7s12;s2s7s13;s3s8s14;s4s8s15;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.642483 0.000000 5.250313 8.229869 0.000000 7.652174 7.969731 4.643993 0.000000 3.648605 3.640729 5.526275 6.080771 0.000000 5.351331 6.248451 3.645483 3.638200 3.109908 0.000000 2.323013 2.323649 6.428281 7.361571 2.751478 5.249499 0.000000 6.054792 7.662694 2.324402 2.323814 5.239827 2.749426 6.412503 0.000000 4.854342 4.831172 5.651923 5.959881 1.446943 2.638562 4.194637 5.252634 0.000000 5.597958 6.012014 4.836511 4.845223 2.632319 1.447808 5.253152 4.194135 1.559975 0.000000 6.076099 5.268789 6.133818 5.265917 2.544232 2.570050 5.123373 5.159960 1.531263 1.528548 0.000000 2.454294 4.178326 5.093324 6.748454 1.473229 3.682025 2.485297 5.426189 2.458851 3.436555 3.828877 0.000000 4.166825 2.456630 6.895200 6.987543 1.475914 4.400061 2.479016 6.450727 2.447447 3.814123 3.161819 2.452063 0.000000 5.177302 7.133504 2.454798 4.170876 3.857388 1.473736 5.707157 2.481958 3.507800 2.446563 3.859932 3.878528 5.297493 0.000000 6.592052 7.012203 4.166427 2.456954 4.301878 1.476158 6.305642 2.480397 3.786383 2.465405 3.131672 5.060204 5.391896 2.443521 0.000000 1.256335 3.644569 5.422915 7.155119 2.492290 4.666365 1.409894 5.818811 3.805029 4.724975 4.990251 1.527710 2.912296 4.806611 5.908180 0.000000 3.642661 1.256946 7.162217 7.351232 2.488484 5.243607 1.409026 6.778582 3.791343 4.998280 4.469310 2.921897 1.526632 6.020384 6.173571 2.519537 0.000000 5.306824 7.598750 1.256345 3.643636 4.781725 2.490924 6.047029 1.409546 4.765230 3.794657 5.037440 4.665807 6.147759 1.527524 2.911713 5.184640 6.559547 0.000000 6.711213 7.453444 3.643570 1.256797 5.138024 2.485995 6.605301 1.409617 4.966922 3.801174 4.474995 5.696190 6.209036 2.914778 1.527258 6.226119 6.678181 2.518722 0.000000 5.261315 5.361876 6.309640 6.959975 2.178433 3.505712 4.740815 6.159172 1.107590 2.244369 2.249505 2.812821 2.906325 4.143908 4.674774 4.264158 4.331295 5.519416 5.929902 0.000000 6.318844 6.980030 5.157667 5.447407 3.506799 2.171611 6.175330 4.734168 2.237129 1.107253 2.234714 4.117627 4.667098 2.714932 2.994797 5.523131 5.943249 4.194653 4.387513 2.432520 0.000000 7.042337 5.926790 7.052845 5.963096 3.443251 3.457108 6.020008 6.049220 2.278532 2.269788 1.093020 4.706298 3.829239 4.685315 3.817973 5.931345 5.231402 5.942075 5.255819 2.559266 2.530205 0.000000 6.060728 4.764537 6.209270 4.744153 2.674158 2.734305 4.855635 4.942694 2.225414 2.234971 1.094858 4.068359 3.061682 4.163304 3.007473 4.953641 4.120589 5.074892 4.132379 3.134503 3.136711 1.850163 0.000000 2.621212 5.139662 4.098643 6.290852 2.120736 3.168107 3.308706 4.700422 2.691953 3.179108 3.993488 1.100442 3.401169 3.002477 4.602187 2.125675 3.890699 3.761383 5.151166 3.086565 3.749367 4.909122 4.308068 0.000000 2.877267 4.606427 5.868030 7.768365 2.175031 4.496058 3.057595 6.403178 2.829672 3.982822 4.331371 1.122446 2.821295 4.598596 5.919656 2.145871 3.406075 5.523860 6.679415 2.734999 4.447815 5.033984 4.753866 1.786241 0.000000 4.547309 2.899552 7.643172 8.007938 2.176896 5.173385 3.026346 7.387462 2.832771 4.363023 3.704847 2.806924 1.121863 5.973950 6.248829 3.360257 2.145709 6.953447 7.177113 2.857814 5.031921 4.150106 3.840661 3.827565 2.716241 0.000000 5.151528 2.624139 7.356020 6.737364 2.120763 4.473839 3.322031 6.571649 2.655030 3.836652 2.795663 3.400811 1.101333 5.605496 5.211487 3.899322 2.132733 6.467387 6.095719 3.205527 4.711358 3.322537 2.483326 4.223046 3.830137 1.786466 0.000000 6.141892 8.126660 2.888553 4.575997 4.708229 2.171152 6.745055 3.043441 4.079982 2.823512 4.311010 4.742917 6.146279 1.122661 2.791984 5.797797 7.004354 2.147007 3.379297 4.527082 2.648235 4.941730 4.774193 3.845102 5.306282 6.727512 6.405133 0.000000 4.385579 6.824193 2.622018 5.145937 3.471953 2.125353 5.179963 3.316661 3.284145 2.664238 4.062301 3.133572 4.945114 1.100990 3.399601 4.103282 5.632143 2.130497 3.895643 3.761105 2.909343 4.909321 4.471600 2.132758 3.733494 5.498316 5.451858 1.784198 0.000000 6.935707 6.603996 5.152964 2.622168 4.277704 2.123557 6.269633 3.323574 3.772607 2.682319 2.759121 5.299407 5.114886 3.396858 1.100645 6.106624 5.912538 3.900646 2.132006 4.706154 3.337519 3.350505 2.366325 5.059087 6.160034 5.998403 4.722128 3.803255 4.230062 0.000000 7.479757 8.019119 4.540019 2.901620 5.122511 2.176995 7.309813 3.024102 4.358492 2.856035 3.625822 5.842040 6.247482 2.787259 1.121927 6.824674 7.157242 3.352686 2.146070 5.077389 2.976160 4.065086 3.720144 5.304242 6.593335 7.009158 6.043939 2.669382 3.806913 1.786708 0.000000 2.523553 2.526523 6.896799 7.854258 3.761475 6.075235 1.028063 6.920440 5.207919 6.205232 6.076767 3.416044 3.411910 6.470874 7.055592 2.083300 2.084068 6.623558 7.185312 5.768338 7.148988 6.984420 5.718369 4.136349 3.944694 3.913947 4.155740 7.540947 5.956015 7.016040 8.097595 0.000000 6.440736 8.186053 2.527072 2.527103 6.053851 3.758412 6.899501 1.028045 6.198779 5.205967 6.119941 6.152457 7.205845 3.413951 3.413336 6.345458 7.365818 2.083765 2.084837 7.123419 5.760097 7.024691 5.816456 5.428498 7.156434 8.177705 7.342012 3.933623 4.146329 4.156540 3.913386 7.281437 0.000000 0.5266313 0.2282569 0.2025729 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9077 LenP2D= 29701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.63D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -945.802651920978 -945.902140782564 -0.099488861586 -946.126926756462 -0.224785973897 -945.381761007020 0.745165749442 -946.189499019394 -0.807738012374 -946.247603535604 -0.058104516211 -946.253969231601 -0.006365695996 -946.254120294423 -0.000151062822 -946.254129692257 -0.000009397834 -946.254227586155 -0.000097893898 -946.254227373720 0.000000212436 -946.254227942250 -0.000000568531 -946.254228047097 -0.000000104847 -946.254228059608 -0.000000012511 -946.254228059886 -0.000000000278 -946.254228059933 -0.000000000047 -946.254228059955 -0.000000000021 -946.254228060 17 9.433686015829e+02 -5.189892762766e+03 1.811093277807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.55024455e-03 1.84615581e+00 -1.86812092e+00 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 8 8 8 8 7 7 7 7 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 0.002630535 -0.039711974 -0.001046523 -0.025901301 0.004451700 0.030858154 -0.001793124 -0.039637238 -0.001626171 0.025416206 0.004370552 0.031207438 0.029343450 0.022208924 -0.016369028 -0.030979657 0.023290332 -0.015633383 -0.002889884 -0.005498948 0.007484147 0.002824506 -0.005262916 0.007368121 -0.033665028 -0.027594328 0.008685891 0.031196359 -0.023964539 0.010117893 0.003087358 0.022594579 0.015332020 -0.031208686 0.005938052 0.009682277 0.012096771 -0.001993484 0.009062467 0.033469241 0.007438910 0.007918001 -0.012348401 -0.002406347 0.009175563 0.005247550 0.017919742 -0.011478982 0.008141795 0.009011390 -0.019449265 -0.007559308 0.016937628 -0.011699252 -0.007907117 0.009169135 -0.019328387 -0.005804388 0.002180315 -0.011504512 0.005543966 0.002413224 -0.011273276 0.000256186 0.006625172 -0.002311995 -0.000237481 -0.003792506 0.006766529 0.019462057 -0.001413502 -0.000186151 -0.011743429 0.000162269 -0.012840721 -0.011169376 0.003376621 -0.010730576 0.000092101 0.002629569 0.000699491 0.012524144 0.000461560 -0.012684978 -0.019139570 -0.001824312 0.001338091 -0.000161948 0.002567403 0.000714299 0.011196847 0.003630746 -0.010674883 -0.003666576 -0.007110457 0.006289545 0.003646200 -0.007167272 0.006138157 0.039711974 0.014817808 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -946.282991603651 -946.284831452593 -0.001839848941 -946.284817964646 0.000013487947 -946.284840363973 -0.000022399327 -946.284845478873 -0.000005114900 -946.284983465551 -0.000137986678 -946.284983808227 -0.000000342675 -946.284983626402 0.000000181825 -946.284983897461 -0.000000271059 -946.284983901652 -0.000000004191 -946.284983901764 -0.000000000112 -946.284983901841 -0.000000000077 -946.284983901874 -0.000000000033 -946.284983902 13 9.421006207006e+02 -5.115661710275e+03 1.774754657529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 -18.773580 -18.773487 -18.772876 -18.772335 -14.067441 -14.066661 -14.033583 -14.031884 -10.040337 -10.039717 -10.039196 -10.039115 -9.967720 -9.965927 -9.964543 -9.962259 -9.962145 -9.961387 -9.932193 -0.995854 -0.995008 -0.978511 -0.977645 -0.904176 -0.892219 -0.870555 -0.861295 -0.794925 -0.711503 -0.709193 -0.675056 -0.658372 -0.607556 -0.605726 -0.562819 -0.546452 -0.544062 -0.540204 -0.502224 -0.485654 -0.485210 -0.473481 -0.466676 -0.454134 -0.427683 -0.425748 -0.421687 -0.418717 -0.416866 -0.390340 -0.387684 -0.385431 -0.384669 -0.380529 -0.373257 -0.370661 -0.364719 -0.362028 -0.334941 -0.332290 -0.302329 -0.297903 -0.265062 -0.264260 -0.252507 -0.251166 -0.229137 -0.228219 -0.203230 -0.198009 -0.089912 -0.088768 -0.033657 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1.194354 1.219705 1.249401 1.258451 1.310755 1.328569 1.354316 1.360135 1.388825 1.509732 1.513749 1.634461 1.652314 1.657656 1.675906 22.339790 22.380080 22.413559 22.423616 22.472330 22.542647 22.551839 22.590572 22.601197 22.604440 22.614983 31.418717 31.423732 31.509258 31.519657 41.513501 41.519169 41.520085 41.525266 29.117163 29.117207 29.117210 29.117156 22.043495 22.043477 22.048543 22.048533 15.957249 15.957354 15.957255 15.957334 15.958209 15.958100 15.955758 15.955738 15.955984 15.955952 15.956113 2.397623 2.397775 2.630689 2.630370 1.823548 2.008245 2.174652 2.116238 1.585526 1.644180 1.668802 1.604730 1.615062 1.880833 1.893530 1.411704 1.676584 1.367507 1.379468 1.150678 1.499411 1.487116 1.315634 1.154853 1.125606 1.219250 1.223870 1.393637 1.983503 1.955258 1.572338 1.962160 1.797664 1.968636 1.771584 1.931446 1.808411 1.326253 1.590580 1.730757 1.717820 1.451570 1.470433 2.177670 2.177568 2.284952 2.292201 2.438746 2.433728 1.713566 1.838514 2.198140 2.201378 2.129859 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2.764444 2.772965 2.814004 2.829161 3.140602 3.007243 3.446190 3.340012 3.027015 4.101655 4.051372 5.070824 5.095313 5.150269 5.148477 57.409575 57.407457 57.405700 57.404280 57.425766 57.375574 57.380144 57.390228 57.390297 57.385261 57.392292 80.077074 80.077044 80.071703 80.071460 105.845946 105.843874 105.844868 105.843180 9.421006207006D+02 PT7119.500S Mon Jul 3 00:53:18 2017 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 O O O O N N N N 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 -0.190799 -0.197375 -0.190422 -0.197191 -0.114152 -0.114118 -0.320264 -0.319000 -0.121612 -0.127438 -0.600808 -0.440665 -0.432484 -0.447313 -0.432472 0.134399 0.126138 0.136488 0.125870 0.253365 0.251894 0.253425 0.267007 0.265843 0.227298 0.223757 0.274272 0.226455 0.269757 0.274535 0.223606 0.355774 0.356230 0.00000 -14.06666 -14.03358 -14.03188 -10.04034 -10.03972 -10.03920 -10.03912 -9.96772 -9.96593 -9.96454 -9.96226 -9.96214 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0.60689 -0.65948 -0.24385 1.23001 -0.83369 -0.73570 -0.08165 -0.86671 0.43971 -1.22263 -0.24005 0.30833 -0.23446 0.64345 -0.24448 -0.26369 0.19709 -0.02241 -0.32317 -0.44956 0.07252 -0.35908 0.37358 -0.15479 -0.02061 0.00024 0.03846 -0.11569 -0.10316 -0.13619 0.55205 0.07703 0.86639 0.35922 -0.04470 0.03895 -0.00034 0.00975 0.01307 -0.03600 0.07959 -0.01908 -0.00113 0.00480 -0.00278 -0.02329 0.06033 -0.05312 -0.00128 -0.01856 0.00584 0.02456 0.00247 -0.00676 -0.01105 0.00479 0.00022 0.00138 -0.00030 0.00162 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85913 0.97865 0.85831 1.10988 1.04811 1.21051 0.38501 0.21073 0.41546 1.13255 0.85914 0.97842 0.85730 1.02666 1.30040 1.04189 0.31700 0.42799 0.27047 1.13255 0.85913 0.97874 0.85847 1.07877 1.05595 1.23348 0.37638 0.22093 0.41348 1.13255 0.85914 0.97861 0.85685 1.02698 1.30611 1.03569 0.33489 0.43552 0.24446 1.15928 0.83100 0.82440 0.73695 1.01278 0.92186 1.11113 0.17163 0.07766 0.27335 1.15928 0.83100 0.82364 0.74011 1.03477 0.95773 1.05322 0.19450 0.12236 0.20453 1.15924 0.83102 0.83924 0.70280 1.08978 0.98696 1.03316 0.37023 0.10621 0.23324 1.15924 0.83102 0.83918 0.70276 1.10423 0.99135 1.01432 0.40697 0.12834 0.17421 1.17426 0.81425 0.73373 0.53313 0.84190 0.87216 0.90500 0.02360 0.06702 0.15068 1.17426 0.81425 0.73350 0.53552 0.84124 0.86978 0.90907 0.02797 0.06995 0.14378 1.17422 0.81430 0.73196 0.62716 0.88073 0.88886 0.91659 0.16316 0.18507 0.18944 1.17427 0.81413 0.73434 0.64507 0.94737 0.82301 0.89376 0.20618 0.04092 0.14289 1.17428 0.81416 0.73499 0.63953 0.84393 0.91485 0.90438 0.10366 0.15351 0.13763 1.17428 0.81414 0.73437 0.64597 0.93565 0.84039 0.88753 0.20236 0.05992 0.13611 1.17428 0.81416 0.73548 0.64022 0.86397 0.90800 0.89027 0.13011 0.14338 0.11926 1.17459 0.81405 0.79986 0.23818 0.76518 0.88468 0.81451 0.16677 0.05820 0.13223 1.17460 0.81405 0.79980 0.23992 0.77843 0.85257 0.83281 0.12378 0.12611 0.10689 1.17459 0.81405 0.79961 0.23809 0.75468 0.88586 0.82444 0.16603 0.07065 0.11887 1.17460 0.81406 0.79999 0.23736 0.76267 0.85626 0.84446 0.13723 0.13064 0.08647 0.51422 0.24106 0.51455 0.24623 0.51202 0.23751 0.50801 0.23780 0.51176 0.22440 0.50419 0.26865 0.50467 0.27191 0.50925 0.21958 0.50422 0.26490 0.51148 0.23095 0.50953 0.22181 0.50455 0.27198 0.48081 0.16163 0.48069 0.16110 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 O O O O N N N N 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 -0.208338 -0.211810 -0.207884 -0.210792 -0.120029 -0.121133 -0.351871 -0.351610 -0.115729 -0.119326 -0.571490 -0.421949 -0.420916 -0.430717 -0.419129 0.151747 0.151036 0.153123 0.156274 0.244715 0.239216 0.250478 0.254192 0.263835 0.227162 0.223416 0.271171 0.230885 0.257568 0.268656 0.223477 0.357562 0.358209 0.00000 7.60354400e-02 1.97759815e+00 -1.78013164e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1933 5.0266 -4.5246 6.7658 -123.1253 -121.3088 -116.6988 2.1644 0.9006 -15.2744 -2.7476 -0.9311 3.6788 2.1644 0.9006 -15.2744 17.1432 68.2200 -24.6193 2.5727 -17.2532 -68.7367 -7.2560 -15.7428 30.4245 -1.4706 -4971.7631 -1798.1417 -1018.1596 109.0022 64.3795 44.6391 -111.1966 1.3774 -67.6269 -1126.1651 -1132.8721 -421.1211 -202.9541 30.9895 31.5225 0 -946.2849839 5.842E-9 1.371E-4 -2.0428054,-0.6922851,2.7350905,1.6091729,0.6696083,-11.3561588 C01 [X(C11H14N4O4)] 0.0760354 1.9775982 -1.7801316 @ -0.000097823 0.000164459 -0.000012876 0.000163760 -0.000041551 -0.000151695 0.000060286 0.000254734 0.000070323 -0.000233474 -0.000074071 -0.000176049 0.000055990 -0.000286757 -0.000105178 0.000140000 -0.000053894 0.000110664 -0.000014188 -0.000111569 0.000039570 -0.000050734 -0.000138689 0.000045218 0.000210140 -0.000062942 -0.000190309 -0.000498550 0.000073005 -0.000008613 0.000062953 0.000180152 -0.000101680 -0.000181626 0.000252125 -0.000022269 0.000104304 0.000111574 0.000110189 0.000177236 0.000109158 0.000093351 -0.000092839 0.000162705 0.000244966 0.000279937 -0.000182325 0.000035322 -0.000270809 0.000118969 0.000012454 -0.000209700 -0.000291336 -0.000107224 0.000467570 0.000212782 0.000063919 -0.000000610 -0.000025621 0.000021153 -0.000098309 -0.000054509 0.000071075 0.000032387 0.000008026 0.000132119 -0.000037340 0.000033710 -0.000100049 0.000047123 0.000009041 0.000087670 0.000076672 0.000035888 0.000139348 -0.000041223 -0.000010817 -0.000008803 -0.000010718 -0.000040558 -0.000037241 -0.000038400 -0.000126699 -0.000014895 0.000005771 -0.000124164 -0.000088649 0.000054344 -0.000106311 -0.000051162 -0.000063382 -0.000064586 -0.000027220 0.000018970 0.000027093 -0.000041693 -0.000017721 0.000042980 -0.000031736 252.14209999999986 AuxInfo=1/0/N:11,12,13,14,15,9,10,16,17,18,19,7,8,5,6,1,2,3,4/E:(2,3,4,5)(6,7)(8,9,10,11)(12,13)(14,15)(16,17,18,19)/CRV:8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:33O1O1O1O1NNNNCCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s9s10;s5;s5;s6;s6;s1s7s12;s2s7s13;s3s8s14;s4s8s15;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000128318 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.14209999999986 0 1 AuxInfo=1/0/N:11,12,13,14,15,9,10,16,17,18,19,7,8,5,6,1,2,3,4/E:(2,3,4,5)(6,7)(8,9,10,11)(12,13)(14,15)(16,17,18,19)/CRV:8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:33O1O1O1O1NNNNCCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s9s10;s5;s5;s6;s6;s1s7s12;s2s7s13;s3s8s14;s4s8s15;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29367.inp" -scrdir="/scratch/" chk=000128318-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 000128318 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 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 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| 0.000560 0.000152 0.092027 0.030091 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.616392e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1452.5215022646 218 512 218 70 70 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 33 33 33 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 0 252.14209999999986 AuxInfo=1/0/N:11,12,13,14,15,9,10,16,17,18,19,7,8,5,6,1,2,3,4/E:(2,3,4,5)(6,7)(8,9,10,11)(12,13)(14,15)(16,17,18,19)/CRV:8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:33O1O1O1O1NNNNCCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s9s10;s5;s5;s6;s6;s1s7s12;s2s7s13;s3s8s14;s4s8s15;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.642483 0.000000 5.250313 8.229868 0.000000 7.652174 7.969732 4.643993 0.000000 3.648605 3.640729 5.526275 6.080771 0.000000 5.351332 6.248451 3.645483 3.638200 3.109908 0.000000 2.323012 2.323649 6.428280 7.361571 2.751478 5.249499 0.000000 6.054792 7.662694 2.324401 2.323815 5.239827 2.749425 6.412502 0.000000 4.854343 4.831172 5.651923 5.959881 1.446943 2.638562 4.194637 5.252633 0.000000 5.597958 6.012014 4.836511 4.845223 2.632319 1.447808 5.253151 4.194134 1.559975 0.000000 6.076099 5.268789 6.133818 5.265918 2.544232 2.570050 5.123373 5.159960 1.531262 1.528549 0.000000 2.454294 4.178326 5.093323 6.748453 1.473228 3.682025 2.485296 5.426188 2.458851 3.436554 3.828876 0.000000 4.166825 2.456630 6.895199 6.987543 1.475914 4.400060 2.479015 6.450726 2.447447 3.814123 3.161819 2.452063 0.000000 5.177302 7.133504 2.454797 4.170876 3.857388 1.473736 5.707157 2.481957 3.507800 2.446563 3.859933 3.878528 5.297493 0.000000 6.592053 7.012203 4.166426 2.456954 4.301879 1.476158 6.305641 2.480397 3.786383 2.465406 3.131673 5.060203 5.391896 2.443521 0.000000 1.256335 3.644568 5.422915 7.155119 2.492290 4.666366 1.409893 5.818811 3.805029 4.724975 4.990251 1.527710 2.912295 4.806611 5.908180 0.000000 3.642660 1.256946 7.162216 7.351233 2.488484 5.243607 1.409026 6.778582 3.791343 4.998281 4.469311 2.921897 1.526632 6.020384 6.173571 2.519536 0.000000 5.306824 7.598750 1.256344 3.643636 4.781725 2.490924 6.047029 1.409546 4.765231 3.794657 5.037440 4.665807 6.147759 1.527525 2.911713 5.184640 6.559547 0.000000 6.711213 7.453444 3.643570 1.256797 5.138025 2.485994 6.605301 1.409617 4.966921 3.801175 4.474995 5.696189 6.209036 2.914778 1.527258 6.226119 6.678182 2.518722 0.000000 5.261315 5.361876 6.309639 6.959975 2.178433 3.505712 4.740814 6.159171 1.107590 2.244369 2.249505 2.812821 2.906325 4.143908 4.674774 4.264158 4.331295 5.519416 5.929902 0.000000 6.318844 6.980030 5.157667 5.447407 3.506799 2.171612 6.175329 4.734167 2.237129 1.107253 2.234714 4.117627 4.667099 2.714932 2.994797 5.523131 5.943250 4.194654 4.387513 2.432520 0.000000 7.042337 5.926790 7.052845 5.963096 3.443251 3.457108 6.020008 6.049219 2.278531 2.269788 1.093020 4.706298 3.829239 4.685316 3.817973 5.931345 5.231403 5.942075 5.255820 2.559265 2.530205 0.000000 6.060728 4.764537 6.209269 4.744153 2.674158 2.734304 4.855635 4.942694 2.225413 2.234971 1.094858 4.068358 3.061682 4.163304 3.007473 4.953640 4.120589 5.074891 4.132379 3.134503 3.136711 1.850164 0.000000 2.621213 5.139662 4.098642 6.290852 2.120736 3.168107 3.308706 4.700421 2.691954 3.179108 3.993488 1.100442 3.401169 3.002477 4.602187 2.125675 3.890700 3.761383 5.151165 3.086566 3.749368 4.909122 4.308068 0.000000 2.877267 4.606427 5.868030 7.768366 2.175031 4.496059 3.057595 6.403178 2.829673 3.982822 4.331372 1.122447 2.821295 4.598597 5.919657 2.145872 3.406075 5.523861 6.679415 2.734999 4.447816 5.033984 4.753866 1.786242 0.000000 4.547309 2.899552 7.643171 8.007938 2.176896 5.173385 3.026346 7.387461 2.832771 4.363023 3.704847 2.806924 1.121864 5.973951 6.248829 3.360257 2.145709 6.953448 7.177113 2.857814 5.031921 4.150106 3.840661 3.827565 2.716241 0.000000 5.151527 2.624139 7.356019 6.737364 2.120763 4.473839 3.322030 6.571648 2.655029 3.836652 2.795662 3.400811 1.101333 5.605495 5.211487 3.899321 2.132733 6.467387 6.095719 3.205527 4.711357 3.322537 2.483325 4.223046 3.830137 1.786467 0.000000 6.141892 8.126660 2.888552 4.575997 4.708228 2.171152 6.745054 3.043441 4.079982 2.823512 4.311010 4.742916 6.146279 1.122661 2.791984 5.797797 7.004354 2.147007 3.379297 4.527082 2.648235 4.941730 4.774192 3.845102 5.306282 6.727511 6.405132 0.000000 4.385579 6.824193 2.622017 5.145938 3.471953 2.125354 5.179962 3.316661 3.284145 2.664238 4.062301 3.133571 4.945114 1.100990 3.399602 4.103282 5.632143 2.130498 3.895643 3.761105 2.909343 4.909321 4.471599 2.132757 3.733494 5.498316 5.451857 1.784198 0.000000 6.935707 6.603997 5.152964 2.622168 4.277704 2.123557 6.269633 3.323574 3.772607 2.682320 2.759121 5.299406 5.114886 3.396858 1.100645 6.106625 5.912538 3.900646 2.132006 4.706154 3.337519 3.350505 2.366325 5.059087 6.160035 5.998403 4.722128 3.803255 4.230063 0.000000 7.479757 8.019119 4.540019 2.901620 5.122511 2.176995 7.309812 3.024102 4.358491 2.856035 3.625821 5.842039 6.247482 2.787258 1.121927 6.824674 7.157242 3.352686 2.146070 5.077389 2.976159 4.065085 3.720143 5.304242 6.593335 7.009157 6.043938 2.669382 3.806913 1.786708 0.000000 2.523553 2.526523 6.896798 7.854258 3.761475 6.075235 1.028063 6.920440 5.207919 6.205232 6.076767 3.416044 3.411910 6.470874 7.055591 2.083300 2.084068 6.623558 7.185312 5.768338 7.148988 6.984420 5.718369 4.136349 3.944695 3.913947 4.155739 7.540947 5.956015 7.016040 8.097594 0.000000 6.440736 8.186054 2.527071 2.527104 6.053851 3.758412 6.899501 1.028045 6.198778 5.205967 6.119941 6.152457 7.205844 3.413950 3.413336 6.345458 7.365818 2.083764 2.084837 7.123419 5.760096 7.024691 5.816455 5.428497 7.156434 8.177705 7.342012 3.933623 4.146329 4.156539 3.913385 7.281436 0.000000 C11H14N4O4 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 0 252.14209999999986 AuxInfo=1/0/N:11,12,13,14,15,9,10,16,17,18,19,7,8,5,6,1,2,3,4/E:(2,3,4,5)(6,7)(8,9,10,11)(12,13)(14,15)(16,17,18,19)/CRV:8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:33O1O1O1O1NNNNCCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s9;s9s10;s5;s5;s6;s6;s1s7s12;s2s7s13;s3s8s14;s4s8s15;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5266313 0.2282569 0.2025729 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= 10153 NPrTT= 52444 LenC2= 9077 LenP2D= 29701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.63D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -945.834226498151 -945.914879979218 -0.080653481067 -946.156600075938 -0.241720096720 -945.409933943492 0.746666132446 -946.223160554161 -0.813226610670 -946.279259469206 -0.056098915044 -946.284942583349 -0.005683114144 -946.285060016753 -0.000117433404 -946.285072881422 -0.000012864669 -946.285045009734 0.000027871688 -946.285041941768 0.000003067966 -946.285045568738 -0.000003626970 -946.285045594873 -0.000000026135 -946.285045610094 -0.000000015221 -946.285045611705 -0.000000001611 -946.285045611830 -0.000000000125 -946.285045611851 -0.000000000021 -946.285045612 17 9.421003687412e+02 -5.115661363344e+03 1.774754446727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185714. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 2.81D+02 8.52D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.25D+02 1.95D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 2.67D-01 4.69D-02. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 2.13D-04 1.30D-03. 78 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 2.92D-08 1.46D-05. 8 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 3.11D-12 1.15D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 8.65D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 485 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.108 -5.491 169.053 2.063 -13.766 138.190 217.517 -17.397 333.387 7.051 -68.879 264.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2517.300S Mon Jul 3 01:04:06 2017 -18.77358 -18.77348 -18.77288 -18.77234 -14.06744 -14.06667 -14.03360 -14.03189 -10.04034 -10.03971 -10.03920 -10.03912 -9.96773 -9.96593 -9.96455 -9.96226 -9.96214 -9.96139 -9.93220 -0.99585 -0.99501 -0.97851 -0.97765 -0.90418 -0.89222 -0.87056 -0.86130 -0.79493 -0.71151 -0.70920 -0.67506 -0.65837 -0.60756 -0.60573 -0.56282 -0.54645 -0.54406 -0.54020 -0.50222 -0.48566 -0.48521 -0.47348 -0.46668 -0.45413 -0.42768 -0.42575 -0.42169 -0.41872 -0.41687 -0.39034 -0.38768 -0.38543 -0.38467 -0.38053 -0.37326 -0.37066 -0.36472 -0.36203 -0.33494 -0.33229 -0.30234 -0.29791 -0.26506 -0.26426 -0.25251 -0.25117 -0.22914 -0.22822 -0.20324 -0.19801 -0.08991 -0.08877 -0.03366 -0.03102 0.03314 0.03678 0.05289 0.05736 0.06602 0.06855 0.07029 0.07853 0.09300 0.09356 0.09788 0.10464 0.10936 0.11267 0.12143 0.13074 0.13836 0.14091 0.14719 0.15968 0.16320 0.16835 0.18050 0.19153 0.19583 0.20115 0.20848 0.21867 0.22576 0.22916 0.23367 0.24482 0.26241 0.26543 0.26832 0.27098 0.28263 0.28603 0.29464 0.29971 0.31397 0.31580 0.32021 0.32557 0.33537 0.33849 0.34659 0.35545 0.35772 0.36825 0.37589 0.38566 0.39076 0.39677 0.40288 0.41687 0.43168 0.44519 0.45177 0.45635 0.47017 0.48308 0.48611 0.48901 0.49132 0.49998 0.51570 0.55535 0.55656 0.55810 0.56745 0.58231 0.58902 0.64735 0.66987 0.71086 0.71571 0.72242 0.72473 0.74904 0.75809 0.76284 0.77913 0.78259 0.78707 0.80755 0.81719 0.84460 0.84873 0.85775 0.86535 0.86706 0.87939 0.88036 0.90125 0.90701 0.92939 0.93263 0.94881 0.95386 0.98603 1.01692 1.02188 1.03639 1.04736 1.06167 1.08059 1.10323 1.11475 1.16324 1.19437 1.21969 1.24939 1.25845 1.31075 1.32857 1.35432 1.36015 1.38882 1.50972 1.51373 1.63446 1.65231 1.65765 1.67591 22.33979 22.38008 22.41356 22.42361 22.47233 22.54264 22.55184 22.59057 22.60120 22.60444 22.61498 31.41871 31.42373 31.50925 31.51965 41.51350 41.51917 41.52008 41.52527 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 O O O O N N N N 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 -0.208335 -0.211802 -0.207902 -0.210768 -0.119988 -0.121183 -0.351900 -0.351461 -0.115706 -0.119386 -0.571497 -0.421911 -0.421031 -0.430920 -0.418936 0.151739 0.151072 0.153124 0.156099 0.244717 0.239234 0.250471 0.254221 0.263843 0.227143 0.223438 0.271199 0.230945 0.257626 0.268635 0.223455 0.357566 0.358197 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 19 O O O O N N N N C C C C C C C C C C C -0.208335 -0.211802 -0.207902 -0.210768 -0.119988 -0.121183 0.005666 0.006736 0.129011 0.119848 -0.066804 0.069075 0.073606 0.057650 0.073154 0.151739 0.151072 0.153124 0.156099 0.00000 -3.54728439e-02 -1.83141287e+00 -1.93144505e+00 1.48107726e+02 -5.49106116e+00 1.69052619e+02 2.06325281e+00 -1.37655065e+01 1.38190318e+02 0.0004 0.0007 0.0008 3.6252 6.2927 10.4167 12.9701 25.2865 40.7678 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0713 25.1699 40.7513 70.4024 82.6051 130.5234 137.6046 148.2910 148.4547 164.8506 209.4104 258.3334 284.3477 323.4414 365.3898 372.8305 374.0368 409.4650 426.2109 441.6447 468.7071 514.6259 538.5315 539.9988 563.2876 580.3299 591.6520 591.8470 595.0447 669.0655 781.6050 786.7418 800.2874 803.6130 844.8956 872.5897 877.6846 897.6816 905.7793 927.0540 951.0704 963.2669 964.4625 1007.6543 1012.4931 1050.9367 1064.3224 1083.2881 1115.6372 1141.9322 1168.0796 1170.6329 1175.5958 1204.3643 1206.6711 1231.5256 1263.6171 1279.2058 1284.2109 1285.6159 1314.7134 1317.2783 1319.4299 1321.5569 1357.8434 1359.3320 1372.8833 1373.0497 1378.4108 1392.1001 1438.7788 1446.2304 1451.3656 1455.6144 1462.6643 1647.4882 1649.6925 1651.3895 1653.3960 2831.9471 2834.5336 2840.7143 2842.7904 2965.8952 2983.8878 3083.6727 3085.9465 3092.4471 3093.6194 3103.8639 3210.5614 3485.4356 3485.9848 8.5391 9.1092 11.8336 5.0416 3.8153 3.2246 3.2628 8.3209 7.6832 3.2742 3.6375 2.4159 3.3259 5.2601 5.3228 6.7691 5.6377 4.2947 4.5931 4.2458 3.1924 3.3382 2.9104 3.5297 4.3026 4.4696 3.9299 3.8183 3.9278 3.6130 3.3510 3.2667 1.3181 1.2955 1.6334 4.4396 4.8868 3.0679 3.1148 3.0166 2.6745 1.9196 1.9191 2.3669 2.3344 1.8097 2.0655 1.2581 1.2417 1.8490 1.7039 1.4744 1.4265 3.3868 3.5130 1.3755 1.2625 3.0737 2.9776 1.2899 1.8388 2.2480 3.5039 1.6063 2.3260 2.2173 1.8163 1.8219 1.4316 1.4287 1.0869 1.3811 1.1102 1.0970 1.1448 6.0813 9.9756 6.4970 9.0526 1.0713 1.0715 1.0702 1.0702 1.0836 1.0882 1.0865 1.0858 1.0874 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