Gaussian 09 GINC-KIMIK2064 CBGUSER 000036828 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,10,8,6,4,5,7,9,3,2,1/CRV:10.2,12.1/rA:32O1NN2CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s2s7;s8;s10;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9874.inp" -scrdir="/scratch/" chk=000036828.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036828 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 16 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 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 1 2 2 2 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 3 3 9 12 5 6 13 14 7 15 16 8 17 18 9 19 20 10 21 22 23 24 11 25 26 27 28 29 30 31 32 1.2369 1.321 1.4582 1.4698 1.5303 1.5322 1.097 1.0972 1.5311 1.0965 1.0967 1.531 1.097 1.0969 1.5278 1.0977 1.097 1.5309 1.097 1.0969 1.0989 1.0974 1.521 1.0965 1.0966 1.0945 1.0945 1.0945 1.0973 1.0973 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 1 5 5 5 6 6 13 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 2 2 2 7 7 23 8 8 8 11 11 25 10 10 10 27 27 28 2 2 2 30 30 31 2 2 2 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 9 12 12 2 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 114.5053 111.4651 109.8671 111.0531 113.3958 109.2888 109.2328 108.9632 108.9832 106.7633 111.22 109.5383 109.3761 109.6447 109.7669 107.2069 113.2931 108.9809 109.2376 109.2145 109.124 106.7846 111.1916 109.3366 107.5917 109.9546 111.3773 107.2716 113.1724 109.2337 109.1316 109.024 109.2843 106.796 110.3181 111.133 109.7884 109.3821 108.8285 107.315 113.4748 109.3185 109.3498 108.7762 108.8616 106.8458 110.8731 110.8758 110.349 108.2969 108.1807 108.1683 112.2868 111.2383 110.4522 108.2111 108.1855 106.2266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 3 3 3 12 12 12 3 3 3 9 9 9 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 3 3 9 9 9 9 9 9 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 5438 LenP2D= 17812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.46D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00120 0.00296 0.00330 0.00353 0.00356 0.00360 0.00454 0.00487 0.00863 0.03372 0.03452 0.03455 0.03470 0.03532 0.03541 0.03753 0.04172 0.04803 0.04805 0.04808 0.04830 0.04863 0.04876 0.05538 0.05614 0.05660 0.07336 0.07573 0.08076 0.08346 0.08432 0.08435 0.08441 0.08455 0.09857 0.12051 0.12192 0.12267 0.12279 0.12287 0.12292 0.13592 0.15096 0.15992 0.15998 0.16019 0.16027 0.16727 0.21212 0.21853 0.21903 0.21909 0.21984 0.22266 0.22831 0.24081 0.26737 0.29235 0.29302 0.29338 0.29377 0.29542 0.29939 0.30705 0.32062 0.33022 0.33899 0.33957 0.33986 0.34005 0.34012 0.34016 0.34019 0.34025 0.34042 0.34045 0.34062 0.34072 0.34081 0.34179 0.34258 0.34274 0.34298 0.34304 0.34385 0.35746 0.38792 0.54398 0.80729 RFO step: Lambda=-3.93308434D-08. 1 2 3 0.00134824 0.00000133 0.00000000 0.00000158 0.00000105 0.00000105 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 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 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 2.43433 2.62060 2.79395 2.78202 2.92039 2.91989 2.09718 2.09714 2.92061 2.09848 2.09864 2.92057 2.09825 2.09840 2.91096 2.08864 2.08897 2.92109 2.09803 2.09793 2.09854 2.09860 2.91809 2.09638 2.09629 2.09097 2.09078 2.08932 2.08921 2.08413 2.08907 2.04813 2.14521 2.08985 2.00713 1.97644 1.90689 1.90636 1.90807 1.90802 1.85406 1.96481 1.90379 1.90323 1.91625 1.91598 1.85655 1.97638 1.90864 1.90801 1.90657 1.90586 1.85440 1.93452 1.92167 1.92201 1.91653 1.91537 1.85203 1.97795 1.90826 1.90767 1.90609 1.90610 1.85365 1.99864 1.88389 1.88645 1.91323 1.91364 1.86295 1.97154 1.90506 1.90573 1.91133 1.91208 1.85440 1.93711 1.93631 1.94696 1.87785 1.88130 1.88154 1.92910 1.87501 1.92901 1.91427 1.90160 1.91476 -3.14064 0.00048 -0.01958 -2.15552 2.11880 3.12246 0.98653 -1.02234 2.07968 -0.00835 -2.09691 -1.06240 3.13277 1.04420 3.14151 1.00994 -1.01084 1.01032 -1.12125 3.14116 -1.01094 3.14068 1.11990 3.13557 -1.01712 1.00645 -1.01709 1.11341 3.13698 1.00575 3.13625 -1.12337 3.13667 -1.02246 1.01384 -1.02200 1.10205 3.13836 1.01305 3.13711 -1.10977 -3.13984 1.01268 -1.00959 1.01170 -1.11897 -3.14124 -1.00951 -3.14019 1.12074 -3.13432 -1.01440 1.02530 1.02180 -3.14146 -1.10176 -1.00760 1.11232 -3.13116 3.13657 1.00584 -1.01445 -1.01474 3.13772 1.11742 1.00544 -1.12529 3.13760 1.04229 -1.04455 3.14058 -3.11370 1.08265 -1.01540 -1.08632 3.11003 1.01198 -0.00001 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00006 0.00004 0.00002 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00011 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00015 0.00014 -0.00001 0.00012 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00022 -0.00016 -0.00008 -0.00012 -0.00007 0.00021 0.00033 -0.00016 -0.00124 -0.00119 -0.00119 -0.00076 -0.00072 -0.00071 -0.00166 -0.00154 -0.00166 -0.00217 -0.00205 -0.00216 -0.00016 -0.00013 -0.00012 -0.00014 -0.00011 -0.00010 -0.00013 -0.00010 -0.00009 -0.00001 -0.00002 -0.00003 -0.00004 -0.00005 -0.00006 -0.00003 -0.00004 -0.00005 0.00027 0.00031 0.00031 0.00024 0.00028 0.00028 0.00024 0.00028 0.00028 -0.00019 -0.00018 -0.00019 -0.00017 -0.00017 -0.00017 -0.00017 -0.00016 -0.00017 0.00001 -0.00006 -0.00005 -0.00001 -0.00008 -0.00008 0.00000 -0.00007 -0.00007 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 -0.00004 0.00003 0.00002 -0.00011 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00006 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00009 -0.00001 -0.00012 -0.00002 0.00014 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00000 -0.00006 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00009 0.00012 -0.00008 -0.00005 -0.00006 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00003 -0.00005 -0.00006 0.00016 0.00000 -0.00013 0.00009 -0.00082 -0.00042 0.00060 0.00052 0.00052 0.00021 0.00013 0.00013 0.00000 0.00006 -0.00010 0.00041 0.00047 0.00031 -0.00069 -0.00071 -0.00070 -0.00071 -0.00072 -0.00071 -0.00070 -0.00072 -0.00071 -0.00041 -0.00041 -0.00044 -0.00041 -0.00041 -0.00044 -0.00039 -0.00040 -0.00043 -0.00027 -0.00026 -0.00022 -0.00026 -0.00024 -0.00021 -0.00025 -0.00024 -0.00020 -0.00053 -0.00054 -0.00055 -0.00051 -0.00052 -0.00053 -0.00050 -0.00051 -0.00052 -0.00062 -0.00045 -0.00054 -0.00065 -0.00047 -0.00057 -0.00062 -0.00044 -0.00054 0.00017 0.00012 0.00015 0.00018 0.00013 0.00016 0.00016 0.00011 0.00014 0.00017 0.00017 0.00017 0.00021 0.00021 0.00021 0.00021 0.00021 0.00021 -0.00006 0.00014 -0.00001 -0.00012 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00009 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 0.00007 -0.00001 -0.00026 0.00012 0.00014 0.00015 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00004 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00003 0.00002 -0.00009 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00009 0.00007 -0.00003 -0.00005 -0.00005 -0.00003 0.00003 0.00000 -0.00004 0.00004 -0.00002 -0.00001 -0.00001 0.00005 0.00001 -0.00002 0.00000 -0.00004 0.00018 -0.00022 0.00008 -0.00013 -0.00020 0.00030 -0.00049 -0.00058 -0.00064 -0.00068 -0.00067 -0.00055 -0.00059 -0.00058 -0.00166 -0.00148 -0.00175 -0.00176 -0.00157 -0.00185 -0.00085 -0.00084 -0.00082 -0.00084 -0.00083 -0.00081 -0.00084 -0.00082 -0.00080 -0.00042 -0.00043 -0.00047 -0.00044 -0.00046 -0.00050 -0.00042 -0.00044 -0.00047 0.00000 0.00005 0.00008 -0.00001 0.00004 0.00007 -0.00001 0.00004 0.00008 -0.00072 -0.00072 -0.00074 -0.00068 -0.00069 -0.00070 -0.00067 -0.00067 -0.00069 -0.00061 -0.00050 -0.00060 -0.00066 -0.00055 -0.00065 -0.00062 -0.00051 -0.00061 0.00020 0.00013 0.00017 0.00021 0.00015 0.00018 0.00019 0.00012 0.00016 0.00020 0.00019 0.00020 0.00024 0.00024 0.00024 0.00024 0.00024 0.00024 2.43427 2.62073 2.79394 2.78190 2.92041 2.91989 2.09718 2.09714 2.92057 2.09850 2.09865 2.92055 2.09826 2.09841 2.91104 2.08864 2.08897 2.92111 2.09804 2.09794 2.09854 2.09862 2.91808 2.09639 2.09631 2.09097 2.09079 2.08933 2.08924 2.08421 2.08906 2.04787 2.14533 2.08999 2.00727 1.97643 1.90687 1.90636 1.90808 1.90804 1.85406 1.96483 1.90378 1.90322 1.91624 1.91601 1.85654 1.97642 1.90859 1.90802 1.90657 1.90587 1.85439 1.93454 1.92168 1.92204 1.91655 1.91528 1.85203 1.97794 1.90827 1.90770 1.90609 1.90607 1.85364 1.99873 1.88396 1.88642 1.91318 1.91359 1.86293 1.97157 1.90506 1.90569 1.91137 1.91207 1.85439 1.93710 1.93636 1.94697 1.87783 1.88130 1.88151 1.92928 1.87480 1.92909 1.91414 1.90140 1.91505 -3.14113 -0.00010 -0.02022 -2.15620 2.11813 3.12191 0.98594 -1.02292 2.07801 -0.00983 -2.09867 -1.06415 3.13119 1.04236 3.14065 1.00910 -1.01166 1.00948 -1.12208 3.14035 -1.01177 3.13986 1.11910 3.13516 -1.01755 1.00598 -1.01753 1.11295 3.13648 1.00533 3.13581 -1.12384 3.13666 -1.02241 1.01392 -1.02202 1.10209 3.13843 1.01305 3.13715 -1.10970 -3.14056 1.01195 -1.01032 1.01101 -1.11966 3.14125 -1.01018 -3.14086 1.12005 -3.13493 -1.01490 1.02470 1.02114 3.14117 -1.10241 -1.00822 1.11181 -3.13177 3.13676 1.00597 -1.01429 -1.01453 3.13787 1.11761 1.00562 -1.12516 3.13776 1.04248 -1.04436 3.14078 -3.11346 1.08289 -1.01516 -1.08607 3.11027 1.01222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000011 0.005491 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.857524e-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 1 2 2 2 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 3 3 9 12 5 6 13 14 7 15 16 8 17 18 9 19 20 10 21 22 23 24 11 25 26 27 28 29 30 31 32 1.2882 1.3868 1.4785 1.4722 1.5454 1.5451 1.1098 1.1098 1.5455 1.1105 1.1106 1.5455 1.1103 1.1104 1.5404 1.1053 1.1054 1.5458 1.1102 1.1102 1.1105 1.1105 1.5442 1.1094 1.1093 1.1065 1.1064 1.1056 1.1056 1.1029 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 9 1 5 5 5 6 6 13 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 2 2 2 7 7 23 8 8 8 11 11 25 10 10 10 27 27 28 2 2 2 30 30 31 2 2 2 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 9 12 12 2 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 117.3492 122.9112 119.7395 114.9998 113.2419 109.2566 109.2266 109.3243 109.3214 106.2298 112.5756 109.0793 109.0472 109.7929 109.7777 106.3724 113.2384 109.3571 109.321 109.2385 109.1977 106.2495 110.8398 110.1033 110.1232 109.8092 109.7426 106.1137 113.3284 109.335 109.3014 109.2111 109.2113 106.2065 114.5137 107.9387 108.0857 109.6201 109.6435 106.7394 112.961 109.152 109.1905 109.5113 109.5543 106.2491 110.9882 110.9423 111.5524 107.5926 107.7907 107.8043 110.5294 107.4304 110.5243 109.6796 108.9539 109.7074 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 3 3 3 12 12 12 3 3 3 9 9 9 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 8 8 8 25 25 25 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 3 3 9 9 9 9 9 9 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 1 1 7 23 24 7 23 24 30 31 32 30 31 32 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 2 23 24 2 23 24 2 23 24 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 -179.9456 0.0276 -1.122 -123.5022 121.3981 178.9039 56.5237 -58.576 119.1566 -0.4784 -120.1442 -60.8708 179.4942 59.8284 179.9952 57.8653 -57.917 57.8872 -64.2427 179.9749 -57.9223 179.9478 64.1654 179.6551 -58.2765 57.6654 -58.2747 63.7937 179.7356 57.6255 179.6939 -64.3642 179.7177 -58.5829 58.0887 -58.5566 63.1429 179.8145 58.0438 179.7432 -63.5852 -179.8994 58.022 -57.845 57.966 -64.1125 180.0205 -57.8408 -179.9194 64.2136 -179.5832 -58.1208 58.7454 58.545 180.0074 -63.1264 -57.7311 63.7312 -179.4025 179.712 57.6305 -58.1239 -58.1404 179.7781 64.0237 57.6073 -64.4742 179.7715 59.7186 -59.8484 179.9421 -178.4018 62.0312 -58.1783 -62.2413 178.1917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:11,12,10,8,6,4,5,7,9,3,2,1/CRV:10.2,12.1/rA:32O1NN2CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s2s7;s8;s10;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.109187 0.000000 1.236882 1.320954 0.000000 5.889411 4.977026 5.162768 0.000000 5.139879 3.808837 4.238789 1.530285 0.000000 7.386866 6.323646 6.591907 1.532185 2.559572 0.000000 3.623253 2.450995 2.800263 2.526273 1.531077 3.908906 0.000000 8.326149 7.535372 7.656130 2.558626 3.928777 1.530957 5.084653 0.000000 3.347275 1.458170 2.338599 3.883529 2.523759 5.083081 1.527756 6.409833 0.000000 9.785865 8.859910 9.056948 3.927124 5.115243 2.555793 6.423515 1.530917 7.638664 0.000000 10.816958 10.087191 10.179842 5.110379 6.442953 3.918785 7.636377 2.551896 8.946598 1.520979 0.000000 2.916889 1.469838 2.307885 6.242317 4.920180 7.479319 3.756974 8.787867 2.396543 10.034889 11.331853 0.000000 5.841911 5.089886 5.310023 1.097048 2.157406 2.154888 2.738345 2.788648 4.167363 4.199524 5.227566 6.425176 0.000000 5.686945 5.090207 4.992824 1.097215 2.156811 2.155269 2.752846 2.772794 4.161769 4.215023 5.222709 6.409035 1.761174 0.000000 5.684552 4.110088 4.818808 2.160214 1.096531 2.787258 2.162268 4.221883 2.764319 5.228739 6.624519 5.060373 2.511907 3.063121 0.000000 5.502420 4.094224 4.445697 2.158230 1.096653 2.799186 2.163918 4.217700 2.744785 5.253316 6.629402 5.027747 3.062055 2.496359 1.765358 0.000000 7.776065 6.515036 6.983355 2.155082 2.791570 1.097002 4.199048 2.157009 5.215291 2.763639 4.194833 7.581415 2.491371 3.057584 2.570116 3.138815 0.000000 7.659514 6.506337 6.740857 2.158323 2.778369 1.096923 4.202357 2.155787 5.197734 2.799191 4.206783 7.554643 3.059529 2.510042 3.093125 2.568860 1.761145 0.000000 3.588571 2.699710 3.103636 2.759811 2.159191 4.186225 1.097691 5.201903 2.164164 6.585325 7.710029 4.068601 2.515213 3.096838 2.498043 3.067188 4.365818 4.723290 0.000000 3.324690 2.724964 2.527546 2.704819 2.136053 4.147506 1.096956 5.142260 2.181535 6.553284 7.657643 4.083603 3.010787 2.471611 3.048984 2.495595 4.685560 4.357643 1.767271 0.000000 8.265311 7.595105 7.731861 2.767126 4.206343 2.157249 5.177545 1.096995 6.576011 2.154521 2.786934 8.907553 2.546227 3.062140 4.419224 4.737800 2.518989 3.059790 5.061060 5.283264 0.000000 8.205299 7.623024 7.556886 2.802481 4.218099 2.155874 5.215282 1.096908 6.589027 2.157798 2.773685 8.914382 3.145434 2.567447 4.752093 4.392643 3.059672 2.485890 5.412665 5.038963 1.761259 0.000000 3.899675 2.118819 2.716206 4.153748 2.736299 5.187258 2.157789 6.570077 1.098939 7.709576 9.059586 2.641594 4.685022 4.331085 3.077092 2.498430 5.389035 5.067255 3.068744 2.531354 6.908658 6.681775 0.000000 4.121108 2.100943 3.259643 4.173345 2.749309 5.205525 2.149520 6.598542 1.097379 7.721443 9.084892 2.650077 4.361645 4.697155 2.534622 3.072923 5.104167 5.377299 2.491720 3.074192 6.718416 6.947914 1.769110 0.000000 10.015285 9.003755 9.185973 4.220485 5.232498 2.776416 6.617765 2.157899 7.723302 1.096453 2.142230 10.100869 4.735670 4.428998 5.391518 5.139542 3.065008 2.570904 6.949380 6.708190 3.059424 2.512048 7.637808 7.838690 0.000000 10.069892 8.991722 9.338575 4.205851 5.238050 2.792880 6.598793 2.158407 7.726756 1.096597 2.143435 10.109131 4.365235 4.736479 5.119920 5.455022 2.550090 3.148547 6.687294 6.900721 2.494681 3.062088 7.853504 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0.50478 0.00849 0.12567 -0.10405 -0.32404 -0.08995 0.13352 0.05524 0.08539 0.06937 -0.18731 -0.03965 -0.10781 -0.12718 0.05355 -0.03775 -0.02341 0.00771 -0.00377 -0.00545 -0.02178 0.03943 -0.01785 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|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 1.13269 0.85890 0.99302 0.90829 0.96520 1.12195 1.22490 0.29785 0.31457 0.37366 1.15935 0.83069 0.85557 0.67953 0.94619 0.92780 1.17825 0.10512 0.02024 0.32614 1.16022 0.82975 0.94850 0.85515 0.84614 0.87250 1.04906 0.17412 0.02652 0.20171 1.17426 0.81420 0.72511 0.60489 0.86615 0.88572 0.92189 0.04621 0.14187 0.20420 1.17426 0.81421 0.72398 0.60664 0.86736 0.88784 0.92063 0.05322 0.14507 0.20438 1.17427 0.81420 0.72527 0.60262 0.86722 0.88627 0.91973 0.04608 0.14528 0.20442 1.17424 0.81418 0.72395 0.61820 0.85974 0.89141 0.93342 0.06238 0.13165 0.20230 1.17427 0.81422 0.72644 0.59675 0.86643 0.88507 0.92071 0.03815 0.14066 0.19850 1.17429 0.81413 0.73642 0.60662 0.80913 0.89538 0.95104 0.02401 0.14305 0.23715 1.17426 0.81426 0.72617 0.58808 0.86300 0.88827 0.92271 0.04988 0.13906 0.20120 1.17422 0.81433 0.72669 0.66990 0.89555 0.90419 0.92323 0.17170 0.18843 0.23203 1.17422 0.81431 0.73560 0.68663 0.85161 0.89134 0.96050 0.14964 0.19251 0.20251 0.51894 0.28215 0.51875 0.28085 0.51945 0.28302 0.51886 0.28172 0.51915 0.28701 0.51921 0.28485 0.51622 0.26218 0.51538 0.25231 0.51887 0.28857 0.51881 0.28743 0.51785 0.26521 0.51659 0.25266 0.51959 0.28157 0.51951 0.28131 0.51563 0.27253 0.51558 0.27224 0.51594 0.26673 0.51427 0.26006 0.51181 0.22929 0.51311 0.24381 -0.9348 -3.7123 0.1569 3.8314 -78.7991 -78.9931 -76.5727 -15.2930 1.4351 0.2712 -0.6774 -0.8715 1.5489 -15.2930 1.4351 0.2712 66.4623 -0.5326 -0.7414 5.2613 -67.3887 8.6123 7.2119 1.4005 -2.0750 -0.1852 -6697.4687 -456.6688 -148.1727 -177.1352 32.0116 14.4201 10.0968 0.4526 -1.9569 -1269.0885 -1162.3621 -92.2854 9.8405 -6.9418 9.9884 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,10,8,6,4,5,7,9,3,2,1/CRV:10.2,12.1/rA:32O1NN2CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s2s7;s8;s10;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256649 0.000000 1.288189 1.386760 0.000000 6.447031 5.108213 5.189415 0.000000 5.585618 3.884825 4.297757 1.545404 0.000000 7.940355 6.438114 6.667209 1.545138 2.580754 0.000000 4.048040 2.539433 2.760070 2.571141 1.545520 3.957088 0.000000 8.948480 7.688461 7.718304 2.580783 3.963591 1.545501 5.151895 0.000000 3.601145 1.478493 2.448045 3.928924 2.540753 5.121460 1.540412 6.470844 0.000000 10.404225 9.008778 9.153102 3.964695 5.163391 2.582649 6.501553 1.545774 7.704072 0.000000 11.478928 10.264343 10.267223 5.156861 6.504419 3.961043 7.727929 2.576095 9.030997 1.544188 0.000000 2.731920 1.472183 2.511762 6.440219 5.092516 7.673189 3.910438 9.004518 2.552003 10.255728 11.572062 0.000000 6.348706 5.245269 5.144361 1.109779 2.179709 2.180354 2.796129 2.812599 4.223226 4.255136 5.278927 6.627799 0.000000 6.347504 5.239166 5.145934 1.109757 2.179304 2.180299 2.795928 2.807460 4.219902 4.250673 5.270209 6.614285 1.775276 0.000000 6.007992 4.165795 4.747287 2.177920 1.110469 2.805875 2.187257 4.249701 2.773742 5.279654 6.684429 5.223597 2.533040 3.093400 0.000000 6.006573 4.158455 4.748892 2.177567 1.110555 2.805808 2.187125 4.245875 2.769407 5.275840 6.677109 5.206998 3.093474 2.531619 1.778123 0.000000 8.243282 6.612861 6.966118 2.181198 2.813356 1.110344 4.250921 2.179980 5.243146 2.811257 4.251651 7.762377 2.534853 3.096494 2.581013 3.135479 0.000000 8.239723 6.603474 6.964449 2.180792 2.808034 1.110426 4.247261 2.179510 5.235067 2.809665 4.247353 7.745372 3.096284 2.538174 3.127131 2.575077 1.776491 0.000000 3.883658 2.797124 2.669342 2.813060 2.187349 4.256210 1.105259 5.283983 2.179087 6.693667 7.821774 4.202685 2.582214 3.132495 2.546721 3.103904 4.452443 4.790656 0.000000 3.882281 2.790112 2.673077 2.809573 2.187734 4.254076 1.105434 5.277387 2.178363 6.687904 7.811929 4.186902 3.126540 2.578119 3.104302 2.549861 4.792041 4.451121 1.766858 0.000000 8.881423 7.784401 7.691645 2.811057 4.254745 2.181145 5.271336 1.110229 6.657947 2.179778 2.804416 9.144228 2.586144 3.131009 4.446514 4.783939 2.535961 3.095922 5.168326 5.455382 0.000000 8.875958 7.774456 7.688014 2.809123 4.249668 2.180673 5.266477 1.110179 6.649777 2.179744 2.800209 9.127885 3.136570 2.578474 4.782804 4.435662 3.095874 2.535554 5.460323 5.156571 1.775702 0.000000 4.231559 2.104883 3.179615 4.209556 2.766151 5.229479 2.180566 6.637966 1.110497 7.770158 9.146125 2.786934 4.752277 4.403626 3.096896 2.529697 5.414643 5.104717 3.095995 2.538185 6.998883 6.760371 0.000000 4.224039 2.106812 3.168565 4.216380 2.771597 5.237694 2.180895 6.648789 1.110533 7.781815 9.160569 2.803902 4.413354 4.755397 2.540386 3.098489 5.121379 5.413016 2.535406 3.095775 6.780272 7.001421 1.782382 0.000000 10.629609 9.122352 9.366930 4.248615 5.275475 2.806952 6.677123 2.178365 7.774601 1.109359 2.181626 10.304274 4.785423 4.441560 5.451511 5.151771 3.129700 2.576711 7.040649 6.810540 3.093631 2.534996 7.681395 7.895061 0.000000 10.636977 9.134779 9.372907 4.252841 5.283925 2.811400 6.684542 2.178828 7.786025 1.109310 2.182145 10.323195 4.446312 4.785199 5.164335 5.459252 2.583338 3.134301 6.819794 7.042253 2.532499 3.093898 7.896845 7.704690 1.774806 0.000000 11.469459 10.377465 10.289632 5.316124 6.724419 4.284933 7.849030 2.842476 9.205691 2.198369 1.106493 11.721397 5.203975 5.489855 6.847974 7.067476 4.476764 4.813114 7.786142 7.974604 2.617836 3.160443 9.449400 9.294903 3.108238 2.549201 0.000000 11.463519 10.366812 10.284963 5.313201 6.717746 4.281827 7.843102 2.842740 9.196051 2.197712 1.106393 11.704766 5.499143 5.192123 7.068060 6.830976 4.814127 4.467245 7.982166 7.770209 3.168178 2.613676 9.268838 9.454099 2.546465 3.108062 1.785627 0.000000 12.486767 11.183500 11.257900 6.097425 7.359940 4.781156 8.660222 3.539784 9.900148 2.204828 1.105623 12.450833 6.268446 6.260959 7.463127 7.456517 4.940178 4.936401 8.792781 8.784010 3.820256 3.817706 9.962082 9.976436 2.530472 2.529878 1.787262 1.787336 0.000000 3.486743 2.128647 3.229787 6.688624 5.288268 7.827566 4.267570 9.202609 2.855037 10.388265 11.741280 1.105562 7.045187 6.797553 5.488466 5.166985 7.966258 7.741888 4.797665 4.434090 9.469450 9.279723 2.638174 3.211685 10.318390 10.493989 11.990811 11.836453 12.582452 0.000000 2.225189 2.087191 2.558495 7.194642 5.949642 8.516320 4.624458 9.775128 3.447880 11.091246 12.351052 1.102876 7.294151 7.283567 6.143306 6.131095 8.653867 8.640144 4.768364 4.756608 9.853043 9.838983 3.764255 3.771208 11.181154 11.197578 12.454039 12.439532 13.269297 1.805498 0.000000 3.496387 2.128529 3.235261 6.701181 5.292378 7.837447 4.274367 9.219448 2.847555 10.402987 11.762024 1.105490 6.831101 7.044374 5.188011 5.466947 7.768945 7.951272 4.465618 4.789878 9.319343 9.469990 3.173289 2.647939 10.483144 10.352160 11.879913 11.994861 12.601407 1.799535 1.805748 0.000000 3.4521204 0.1902852 0.1822163 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= 153 153 153 153 153 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 5390 LenP2D= 17616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.58D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 151 151 152 152 152 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -538.486056819989 -538.561534613423 -0.075477793435 -538.739330308888 -0.177795695465 -536.903926947716 1.835403361172 -538.601628712229 -1.697701764513 -538.755079608457 -0.153450896229 -538.798767146193 -0.043687537736 -538.827194842513 -0.028427696320 -538.831089819813 -0.003894977300 -538.831187890624 -0.000098070811 -538.831199761044 -0.000011870421 -538.831200172546 -0.000000411502 -538.831114757262 0.000085415284 -538.831114867287 -0.000000110025 -538.831114857378 0.000000009909 -538.831114868934 -0.000000011556 -538.831114873272 -0.000000004339 -538.831114873425 -0.000000000152 -538.831114873448 -0.000000000023 -538.831114873444 0.000000000004 -538.831114873 20 5.370895100569e+02 -2.634007967638e+03 8.682888464538e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.67791764e-01 -1.46053768e+00 6.17224639e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 7 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 0.047604593 0.047577523 -0.012636849 0.000791510 -0.098464097 -0.043256836 -0.044331846 0.056470282 0.054780786 -0.003658905 -0.003567525 0.001177451 -0.000320593 0.004931469 -0.002803499 0.001021033 0.002248591 -0.000984862 -0.007097019 -0.004881686 0.001797753 -0.000220565 -0.002879046 0.000246992 -0.017894495 0.008108824 0.010022060 0.002761067 -0.000869770 0.000443609 -0.002816460 0.000840839 -0.000082267 0.024741186 -0.004614102 -0.019431062 0.000558949 0.004002025 -0.007028455 0.001171329 0.006539600 0.004488415 -0.001403954 -0.007339602 -0.004683246 -0.000087526 -0.003959007 0.007251265 -0.001053782 -0.006841594 -0.004830991 -0.000296241 -0.004345050 0.007233824 0.001760272 0.002491674 -0.005581706 0.004847080 0.004533013 0.003391591 0.000374168 0.004648082 -0.007058318 0.000347706 0.006711961 0.005001767 -0.001083847 -0.005108446 0.010101666 0.005302321 -0.002409970 -0.004495896 0.000817212 -0.005110176 0.006701206 0.000603544 -0.006765425 -0.004723926 -0.001073077 0.004390374 -0.006211891 -0.000712994 0.005959295 0.004606675 -0.007436606 -0.001769260 0.000437286 -0.002387483 -0.001812824 0.009210315 0.002326371 0.003420551 -0.000488526 -0.003152949 -0.002136520 -0.002594332 0.098464097 0.016883836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -538.895091770059 -538.895598428628 -0.000506658569 -538.895599263468 -0.000000834840 -538.895600571916 -0.000001308449 -538.895523467539 0.000077104378 -538.895522644410 0.000000823129 -538.895523572596 -0.000000928186 -538.895523559816 0.000000012779 -538.895523584043 -0.000000024227 -538.895523584474 -0.000000000431 -538.895523584477 -0.000000000004 -538.895523584478 -0.000000000001 -538.895523584 12 5.361474557856e+02 -2.605289529889e+03 8.545977836388e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 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= 12880 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 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 -18.764788 -14.099287 -14.063879 -9.948021 -9.934431 -9.899714 -9.896881 -9.890369 -9.888158 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0.834963 0.869886 0.882318 0.905785 0.925913 0.956580 0.965263 0.969341 0.972234 0.982431 1.010065 1.012300 1.013296 1.060640 1.082023 1.084768 1.092120 1.114659 1.116541 1.126077 1.159328 1.165199 1.168242 1.178526 1.197046 1.213978 1.227538 1.244989 1.267945 1.374382 1.473895 1.543345 1.678830 22.474054 22.525826 22.552296 22.583073 22.616712 22.643150 22.663279 22.680256 22.688435 31.318921 31.451409 41.519547 29.117287 22.049386 22.045849 15.958294 15.957028 15.957449 15.957997 15.958123 15.958145 15.958958 15.958264 15.957721 2.437030 2.177041 1.355179 1.377747 1.607675 1.682447 1.488259 1.502076 1.492860 1.223806 1.289745 1.723976 0.982559 1.353121 2.066700 0.876111 0.940330 0.966002 1.056842 1.242680 1.457532 1.323303 1.171112 1.160551 1.347799 1.076112 1.389653 1.863872 1.084748 1.225374 1.052578 1.174629 1.014839 1.512750 2.027024 2.515165 2.466056 1.078160 1.575158 1.152119 1.385050 1.002457 1.227821 1.287347 1.156910 1.375069 1.241526 1.093188 0.963442 1.279391 1.150657 1.297991 1.416969 1.198199 1.218559 0.915806 1.222091 1.082094 1.106262 1.401829 1.811874 1.775791 1.088430 1.337707 1.488982 1.501862 1.615142 1.686005 1.722360 1.461452 1.833954 1.253324 1.088518 1.054590 1.221283 1.774712 1.422493 1.765994 1.961970 1.378322 1.857677 1.523269 2.693003 1.405802 2.546403 2.085576 2.355588 2.514857 1.271145 1.958795 2.576599 2.691196 1.808566 2.495072 1.286276 2.126061 2.308164 2.399260 1.767775 2.149042 2.530758 2.272500 2.556370 3.075634 3.070783 2.882287 2.696703 2.801853 2.828134 3.121685 2.415605 3.058076 2.994228 3.069348 3.089704 2.486324 2.484886 2.530983 2.565079 2.659131 2.663919 2.559675 2.713641 2.677744 2.544207 2.559628 2.570394 2.574684 3.036385 3.518104 2.853634 2.738614 2.866771 3.175183 3.050170 4.930566 57.410226 57.404253 57.409454 57.411299 57.404387 57.392424 57.381353 57.377253 57.371951 80.091346 80.059103 105.845817 5.361474557856D+02 PT2697.900S Thu May 4 20:25:41 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 O N N 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 -0.191036 -0.028868 0.036329 -0.384505 -0.397591 -0.385354 -0.411477 -0.361199 -0.391230 -0.366897 -0.700282 -0.658873 0.198909 0.200406 0.197529 0.199419 0.193845 0.195940 0.221592 0.232308 0.192567 0.193752 0.216948 0.230742 0.198841 0.199180 0.211847 0.212172 0.217337 0.225672 0.258906 0.243073 0.00000 -9.89971 -9.89688 -9.89037 -9.88816 -9.88789 -9.88594 -9.87888 -1.02815 -0.87298 -0.73592 -0.71477 -0.68499 -0.68167 -0.64223 -0.59590 -0.54880 -0.51845 -0.51207 -0.50225 -0.45227 -0.45148 -0.43747 -0.42634 -0.40722 -0.38357 -0.37842 -0.37415 -0.35945 -0.35904 -0.35204 -0.34750 -0.32355 -0.31925 -0.31740 -0.30970 -0.29412 -0.29385 -0.28019 -0.28007 -0.27318 -0.26518 -0.22055 -0.17690 -0.08067 0.06765 0.07025 0.08108 0.08744 0.09028 0.10136 0.11117 0.12164 0.12584 0.13444 0.14015 0.15111 0.15724 0.16266 0.16304 0.16526 0.17004 0.17544 0.17773 0.18445 0.19256 0.19602 0.19909 0.20835 0.21273 0.21864 0.22129 0.22647 0.22791 0.23661 0.24225 0.25168 0.26772 0.27562 0.27897 0.29142 0.30449 0.31208 0.31362 0.32357 0.33227 0.34151 0.34849 0.36724 0.37380 0.40107 0.40698 0.41505 0.43462 0.45038 0.46001 0.47558 0.48581 0.49367 0.51093 0.51980 0.52960 0.54332 0.57197 0.58353 0.61473 0.66501 0.69350 0.71235 0.74540 0.76021 0.83496 0.86989 0.88232 0.90578 0.92591 0.95658 0.96526 0.96934 0.97223 0.98243 1.01007 1.01230 1.01330 1.06064 1.08202 1.08477 1.09212 1.11466 1.11654 1.12608 1.15933 1.16520 1.16824 1.17853 1.19705 1.21398 1.22754 1.24499 1.26794 1.37438 1.47390 1.54334 1.67883 22.47405 22.52583 22.55230 22.58307 22.61671 22.64315 22.66328 22.68026 22.68843 31.31892 31.45141 41.51955 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 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0.26482 0.51343 0.29718 0.51345 0.29754 0.51246 0.26485 0.51246 0.26360 0.51417 0.29139 0.51419 0.29107 0.51088 0.27882 0.51093 0.27881 0.51138 0.27322 0.50825 0.25465 0.49956 0.22458 0.50829 0.25506 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 O N N 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 -0.301523 -0.064988 0.063040 -0.380981 -0.381126 -0.370113 -0.390144 -0.353435 -0.337066 -0.356366 -0.695677 -0.629475 0.196912 0.196513 0.189492 0.188830 0.189196 0.188588 0.224955 0.223622 0.189386 0.189011 0.222687 0.223933 0.194433 0.194734 0.210297 0.210257 0.215408 0.237098 0.275858 0.236643 0.00000 -7.40862856e-01 -1.64843293e+00 3.02473872e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8831 -4.1899 0.7688 4.6575 -87.5516 -79.9638 -74.5337 -18.3436 3.5637 1.4371 -6.8685 0.7192 6.1493 -18.3436 3.5637 1.4371 -8.4475 1.1087 8.2363 -1.4437 -83.5021 19.4529 13.8648 2.9269 4.8151 4.9743 -7506.9740 -453.7503 -141.6667 -304.5076 112.3559 10.1488 34.2043 40.7948 20.1803 -1357.6679 -1200.8392 -88.5372 36.4105 21.5369 11.7480 0 -538.8955236 2.215E-9 1.597E-5 -5.1065934,0.5347254,4.5718679,-13.6380211,2.6495494,1.0684253 C01 [X(C9H20N2O1)] -0.7408629 -1.6484329 0.3024739 @ -0.000016247 0.000022690 0.000018663 0.000057982 -0.000071623 0.000013332 0.000012781 0.000009353 -0.000020730 -0.000008100 -0.000000155 0.000000092 0.000018997 0.000005099 -0.000006293 -0.000007735 0.000014358 0.000000088 -0.000043887 -0.000003456 0.000005159 0.000016013 -0.000005379 0.000004001 0.000022036 0.000033819 0.000005962 -0.000012056 0.000012767 0.000005641 0.000010541 -0.000003334 0.000004215 -0.000037906 -0.000003652 -0.000044033 0.000005428 0.000009548 0.000004906 0.000000882 -0.000002830 0.000010611 -0.000005327 -0.000002625 -0.000010618 -0.000001427 -0.000005476 -0.000004014 -0.000002192 0.000002215 -0.000010689 0.000002030 -0.000007085 -0.000002859 0.000004108 0.000013138 -0.000000012 0.000003704 -0.000012681 0.000006228 0.000000886 0.000015980 0.000008642 -0.000002101 -0.000000369 0.000015033 -0.000015219 -0.000016292 -0.000005543 -0.000004262 -0.000003750 -0.000013829 0.000000786 -0.000005136 -0.000002261 0.000001041 0.000007071 -0.000009024 0.000000402 0.000013858 0.000009812 -0.000001919 0.000007731 0.000014750 -0.000003703 0.000008334 0.000007884 0.000007449 -0.000029775 -0.000014583 0.000004158 0.000020053 0.000000323 -0.000007141 -0.000022396 0.000009146 152.10909999999996 AuxInfo=1/0/N:11,12,10,8,6,4,5,7,9,3,2,1/CRV:10.2,12.1/rA:32O1NN2CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s2s7;s8;s10;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000036828 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,10,8,6,4,5,7,9,3,2,1/CRV:10.2,12.1/rA:32O1NN2CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s2s7;s8;s10;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17317.inp" -scrdir="/scratch/" chk=000036828-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036828 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 16 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 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| 0.000189 0.000059 0.098150 0.024215 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.405804e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 675.6487710940 160 368 160 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:11,12,10,8,6,4,5,7,9,3,2,1/CRV:10.2,12.1/rA:32O1NN2CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s2s7;s8;s10;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256649 0.000000 1.288189 1.386760 0.000000 6.447031 5.108213 5.189415 0.000000 5.585617 3.884825 4.297757 1.545404 0.000000 7.940355 6.438113 6.667209 1.545138 2.580754 0.000000 4.048040 2.539434 2.760071 2.571140 1.545519 3.957087 0.000000 8.948480 7.688461 7.718304 2.580783 3.963591 1.545501 5.151894 0.000000 3.601144 1.478493 2.448045 3.928924 2.540753 5.121460 1.540412 6.470843 0.000000 10.404225 9.008779 9.153102 3.964694 5.163391 2.582649 6.501553 1.545774 7.704072 0.000000 11.478928 10.264343 10.267224 5.156862 6.504419 3.961044 7.727928 2.576096 9.030998 1.544188 0.000000 2.731920 1.472183 2.511762 6.440219 5.092516 7.673189 3.910439 9.004517 2.552003 10.255728 11.572063 0.000000 6.348706 5.245270 5.144361 1.109779 2.179710 2.180354 2.796129 2.812598 4.223226 4.255136 5.278927 6.627800 0.000000 6.347504 5.239166 5.145934 1.109757 2.179304 2.180299 2.795927 2.807460 4.219901 4.250673 5.270210 6.614285 1.775276 0.000000 6.007992 4.165795 4.747288 2.177920 1.110469 2.805874 2.187257 4.249701 2.773742 5.279654 6.684430 5.223597 2.533041 3.093400 0.000000 6.006573 4.158455 4.748892 2.177566 1.110554 2.805808 2.187125 4.245874 2.769406 5.275841 6.677109 5.206998 3.093474 2.531618 1.778122 0.000000 8.243282 6.612861 6.966118 2.181198 2.813356 1.110344 4.250920 2.179979 5.243147 2.811257 4.251652 7.762377 2.534853 3.096494 2.581013 3.135478 0.000000 8.239723 6.603474 6.964450 2.180792 2.808035 1.110426 4.247261 2.179510 5.235067 2.809665 4.247354 7.745373 3.096284 2.538174 3.127132 2.575077 1.776491 0.000000 3.883658 2.797124 2.669342 2.813060 2.187349 4.256210 1.105259 5.283983 2.179087 6.693667 7.821774 4.202685 2.582214 3.132495 2.546721 3.103904 4.452444 4.790657 0.000000 3.882281 2.790112 2.673077 2.809573 2.187734 4.254076 1.105435 5.277387 2.178363 6.687905 7.811929 4.186902 3.126540 2.578119 3.104303 2.549861 4.792041 4.451122 1.766858 0.000000 8.881423 7.784400 7.691644 2.811057 4.254745 2.181145 5.271335 1.110230 6.657947 2.179778 2.804417 9.144228 2.586143 3.131009 4.446514 4.783939 2.535962 3.095922 5.168325 5.455382 0.000000 8.875958 7.774456 7.688014 2.809123 4.249668 2.180673 5.266477 1.110179 6.649777 2.179744 2.800209 9.127886 3.136570 2.578474 4.782804 4.435662 3.095873 2.535554 5.460323 5.156571 1.775702 0.000000 4.231559 2.104883 3.179615 4.209557 2.766150 5.229479 2.180567 6.637966 1.110497 7.770159 9.146126 2.786934 4.752278 4.403626 3.096896 2.529697 5.414644 5.104718 3.095995 2.538186 6.998883 6.760371 0.000000 4.224039 2.106812 3.168565 4.216380 2.771597 5.237694 2.180895 6.648789 1.110534 7.781815 9.160569 2.803902 4.413355 4.755397 2.540386 3.098489 5.121379 5.413016 2.535406 3.095775 6.780272 7.001421 1.782382 0.000000 10.629609 9.122352 9.366930 4.248615 5.275475 2.806953 6.677123 2.178365 7.774601 1.109359 2.181626 10.304275 4.785423 4.441560 5.451512 5.151771 3.129701 2.576711 7.040649 6.810540 3.093632 2.534997 7.681396 7.895062 0.000000 10.636976 9.134779 9.372907 4.252840 5.283925 2.811399 6.684541 2.178828 7.786024 1.109309 2.182145 10.323194 4.446312 4.785198 5.164335 5.459251 2.583337 3.134300 6.819793 7.042253 2.532499 3.093897 7.896845 7.704689 1.774806 0.000000 11.469459 10.377465 10.289632 5.316124 6.724420 4.284934 7.849030 2.842477 9.205692 2.198369 1.106493 11.721397 5.203974 5.489856 6.847975 7.067476 4.476764 4.813114 7.786142 7.974604 2.617836 3.160443 9.449401 9.294904 3.108238 2.549201 0.000000 11.463519 10.366812 10.284963 5.313201 6.717746 4.281827 7.843101 2.842741 9.196051 2.197712 1.106393 11.704766 5.499142 5.192123 7.068060 6.830975 4.814127 4.467245 7.982166 7.770208 3.168178 2.613676 9.268839 9.454099 2.546465 3.108061 1.785628 0.000000 12.486767 11.183500 11.257900 6.097424 7.359940 4.781157 8.660221 3.539784 9.900148 2.204828 1.105623 12.450833 6.268446 6.260959 7.463127 7.456517 4.940178 4.936401 8.792781 8.784010 3.820256 3.817706 9.962082 9.976436 2.530471 2.529878 1.787261 1.787336 0.000000 3.486742 2.128647 3.229787 6.688624 5.288267 7.827566 4.267571 9.202608 2.855036 10.388265 11.741281 1.105561 7.045187 6.797553 5.488466 5.166985 7.966258 7.741888 4.797665 4.434090 9.469449 9.279723 2.638173 3.211685 10.318391 10.493988 11.990811 11.836452 12.582452 0.000000 2.225188 2.087192 2.558495 7.194642 5.949642 8.516320 4.624458 9.775128 3.447880 11.091246 12.351053 1.102876 7.294152 7.283567 6.143306 6.131095 8.653867 8.640145 4.768364 4.756609 9.853043 9.838983 3.764255 3.771209 11.181155 11.197577 12.454040 12.439532 13.269297 1.805498 0.000000 3.496387 2.128529 3.235261 6.701181 5.292377 7.837447 4.274367 9.219447 2.847556 10.402987 11.762025 1.105490 6.831101 7.044373 5.188011 5.466947 7.768945 7.951272 4.465618 4.789878 9.319343 9.469990 3.173289 2.647939 10.483144 10.352159 11.879913 11.994860 12.601407 1.799534 1.805748 0.000000 C9H20N2O 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,10,8,6,4,5,7,9,3,2,1/CRV:10.2,12.1/rA:32O1NN2CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s2s7;s8;s10;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.4521209 0.1902852 0.1822163 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= 6328 NPrTT= 31188 LenC2= 5390 LenP2D= 17616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.58D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 152 152 152 152 152 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -538.541070877891 -538.623999375405 -0.082928497514 -538.588388703375 0.035610672030 -538.317178815140 0.271209888235 -538.317509388161 -0.000330573021 -538.584150187391 -0.266640799230 -538.707635213628 -0.123485026237 -538.631750435702 0.075884777926 -538.648784308473 -0.017033872771 -538.879181214510 -0.230396906037 -538.884936794240 -0.005755579731 -538.895418548677 -0.010481754436 -538.895579191095 -0.000160642419 -538.895579922308 -0.000000731212 -538.895581118980 -0.000001196673 -538.895581323644 -0.000000204663 -538.895581327770 -0.000000004126 -538.895581327847 -0.000000000077 -538.895581327860 -0.000000000013 -538.895581328 19 5.361472421623e+02 -2.605289347800e+03 8.545977532164e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 402653184 MDV= 319601939 LenX= 319601939 LenY= 319575898 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049540. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 1.87D+02 8.48D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 1.32D+02 3.88D+00. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 4.37D-01 9.24D-02. 94 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 1.11D-04 1.41D-03. 39 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 7.21D-09 1.28D-05. 4 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 4.23D-13 8.45D-08. 1 vectors produced by pass 6 Test12= 5.43D-15 1.01D-09 XBig12= 1.40D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.710 4.722 117.255 0.155 -0.088 88.319 197.083 34.263 238.688 0.330 -0.330 152.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1046.300S Thu May 4 20:30:16 2017 -18.76480 -14.09928 -14.06386 -9.94802 -9.93443 -9.89972 -9.89688 -9.89037 -9.88816 -9.88790 -9.88595 -9.87889 -1.02815 -0.87298 -0.73592 -0.71477 -0.68498 -0.68167 -0.64223 -0.59590 -0.54880 -0.51845 -0.51207 -0.50225 -0.45227 -0.45148 -0.43747 -0.42635 -0.40722 -0.38357 -0.37842 -0.37415 -0.35945 -0.35904 -0.35204 -0.34750 -0.32355 -0.31925 -0.31740 -0.30970 -0.29412 -0.29385 -0.28019 -0.28007 -0.27318 -0.26518 -0.22055 -0.17690 -0.08068 0.06766 0.07025 0.08108 0.08745 0.09028 0.10136 0.11117 0.12165 0.12584 0.13444 0.14015 0.15110 0.15724 0.16268 0.16304 0.16526 0.17005 0.17544 0.17773 0.18445 0.19256 0.19602 0.19909 0.20835 0.21273 0.21866 0.22129 0.22647 0.22792 0.23661 0.24225 0.25168 0.26773 0.27563 0.27897 0.29140 0.30448 0.31207 0.31362 0.32357 0.33227 0.34152 0.34848 0.36723 0.37380 0.40107 0.40696 0.41506 0.43464 0.45037 0.46002 0.47557 0.48581 0.49367 0.51093 0.51980 0.52960 0.54332 0.57198 0.58353 0.61475 0.66502 0.69350 0.71236 0.74539 0.76022 0.83495 0.86988 0.88235 0.90578 0.92590 0.95655 0.96526 0.96934 0.97222 0.98242 1.01005 1.01230 1.01330 1.06065 1.08202 1.08477 1.09212 1.11466 1.11655 1.12608 1.15932 1.16520 1.16824 1.17852 1.19704 1.21397 1.22756 1.24499 1.26793 1.37438 1.47391 1.54335 1.67883 22.47404 22.52582 22.55229 22.58306 22.61670 22.64314 22.66327 22.68025 22.68842 31.31893 31.45142 41.51954 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 O N N 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 -0.301538 -0.065004 0.063082 -0.381039 -0.381192 -0.370195 -0.390126 -0.353455 -0.337227 -0.356489 -0.695641 -0.629344 0.196941 0.196546 0.189519 0.188856 0.189233 0.188620 0.224966 0.223635 0.189411 0.189037 0.222721 0.223966 0.194463 0.194769 0.210298 0.210261 0.215405 0.237076 0.275821 0.236626 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.301538 -0.065004 0.063082 0.012448 -0.002817 0.007658 0.058475 0.024993 0.109460 0.032743 -0.059678 0.120178 0.00000 -7.24136773e-01 -1.68315378e+00 7.90329917e-03 1.52709635e+02 4.72219335e+00 1.17255053e+02 1.55422453e-01 -8.83836725e-02 8.83187214e+01 -2.7547 0.0007 0.0008 0.0009 7.7606 11.3084 32.2960 45.9208 47.6481 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8922 44.2709 46.1817 59.9683 67.1294 96.2902 107.5765 118.9293 143.3951 150.1750 187.4198 222.4127 230.9524 234.6479 318.7504 350.1098 373.2090 405.1848 448.0721 506.1980 674.8803 722.9297 728.8533 748.5336 791.4358 815.2904 860.6151 888.7400 938.1415 967.0290 991.3087 1010.1076 1025.7094 1042.0246 1064.4992 1077.8387 1080.6655 1092.8245 1115.3075 1154.3714 1156.0673 1190.5575 1220.9529 1228.6283 1251.9443 1264.1119 1274.7600 1278.7177 1285.2094 1294.7293 1298.7925 1308.7456 1335.6165 1341.7053 1355.8023 1359.2321 1376.6797 1391.1441 1402.4197 1459.1013 1462.3592 1462.9409 1465.9815 1470.5885 1477.0999 1477.7812 1478.4228 1483.6235 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0.3267 0.3372 0.3681 0.4330 2.2748 0.5311 0.8833 0.6251 1.4028 2.8659 0.6743 2.2227 1.9582 2.0144 1.6257 1.4603 0.8924 1.6755 1.6272 1.5484 1.3584 1.2647 1.2097 2.1003 1.1610 1.5954 1.0093 1.0519 1.1053 1.0930 1.4286 3.1800 2.0455 1.7818 1.7915 1.6640 1.3887 1.4555 1.3334 1.3538 1.3486 1.3545 1.3748 1.3853 1.3410 1.3505 1.4065 1.4242 1.4335 5.4098 5.4304 5.4387 5.4484 5.4798 5.4987 5.3967 5.3939 5.7614 5.8077 5.8003 5.8606 5.6559 5.9485 6.0126 6.0946 6.1101 6.1091 6.1410 6.2139 0.1707 1.2986 1.5679 0.2639 0.0148 0.0564 0.0874 3.0412 0.0310 0.0018 0.8914 2.3434 0.0337 2.5204 4.4189 2.7890 1.8106 0.5580 0.6509 0.8188 1.2914 15.1313 0.2765 3.6205 0.2264 21.2952 0.9062 1.9942 0.3792 119.1079 5.2017 0.2081 14.5637 4.7296 10.6355 0.2518 0.1812 0.0121 9.2181 21.1027 18.0086 0.0445 18.8754 0.5667 8.2309 0.2607 3.4159 0.0024 0.3757 0.0838 0.0898 6.7740 99.7650 28.5674 0.9549 0.0022 12.3960 11.1779 26.2593 11.2705 0.9745 1.3774 0.1943 2.5462 0.4223 12.1921 24.1433 1.5892 12.7502 27.4358 12.2801 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