Gaussian 09 GINC-KIMIK2123 CBGUSER 000030142 EM64L-G09RevD.01 1-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 134.1137 1 1 AuxInfo=1/0/N:11,5,6,7,10,9,8,4,3,2,1/E:(2,3,4)/CRV:11.4/rA:35N4CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s4;s8;s9;s10;s2;s2;s3;s3;s4;s4;s8;s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1280.inp" -scrdir="/scratch/" chk=000030142.chk nprocshared=8 mem=31GB #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 000030142 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 5 6 7 3 12 13 4 14 15 8 16 17 20 21 22 23 24 25 26 27 28 9 18 19 10 29 30 11 31 32 33 34 35 1.4813 1.536 1.536 1.5359 1.5242 1.0966 1.0967 1.5328 1.0949 1.0942 1.5301 1.097 1.0972 1.0926 1.0938 1.0947 1.0939 1.0938 1.094 1.0938 1.0923 1.0948 1.5304 1.0966 1.0967 1.5285 1.0969 1.0969 1.5203 1.0961 1.0962 1.0945 1.0948 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 5 5 6 1 1 1 3 3 12 2 2 2 4 4 14 3 3 3 8 8 16 1 1 1 20 20 21 1 1 1 23 23 24 1 1 1 26 26 27 4 4 4 9 9 18 8 8 8 10 10 29 9 9 9 11 11 31 10 10 10 33 33 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 5 6 7 6 7 7 3 12 13 12 13 13 4 14 15 14 15 15 8 16 17 16 17 17 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 9 18 19 18 19 19 10 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 110.9025 110.8821 110.9112 108.0048 108.006 108.0098 110.714 108.204 108.3383 110.6715 110.6149 108.2065 115.9079 110.634 110.7272 106.1698 105.8872 107.0144 113.4578 108.909 108.8189 109.4855 109.1972 106.7529 109.9118 108.3916 108.051 111.465 108.8016 110.1584 108.8309 108.0644 108.0579 110.5794 110.5945 110.6243 108.4313 110.0121 108.0363 111.5344 110.1004 108.6638 111.2077 109.5881 109.466 109.6748 109.6343 107.182 111.3505 109.6377 109.5025 109.6388 109.4864 107.1293 111.5006 109.8381 109.8802 109.2327 109.0618 107.2251 110.2637 110.9938 111.0139 108.0797 108.077 108.3063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 5 5 5 6 6 6 7 7 7 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 11 3 12 13 3 12 13 3 12 13 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 4 14 15 4 14 15 4 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 33 34 35 33 34 35 33 34 35 59.7177 -178.8394 -61.7419 179.7068 -58.8503 58.2471 -60.2921 61.1507 178.2482 -71.2821 50.7631 170.1252 167.0275 -70.9274 48.4347 50.4452 172.4904 -68.1476 -179.9091 -59.7855 59.9528 -58.206 61.9177 -178.3441 58.3738 178.4975 -61.7643 -49.8299 72.3884 -169.1368 -171.5518 -49.3335 69.1413 71.8691 -165.9126 -47.4377 177.8278 -61.2594 57.2171 57.8511 178.7638 -62.7597 -62.0641 58.8486 177.3251 -177.2439 60.5471 -55.4697 59.4747 -62.7343 -178.7512 -54.0591 -176.2681 67.715 179.7388 -58.8348 58.4452 -58.3728 63.0536 -179.6664 58.1759 179.6024 -63.1177 -178.6717 59.82 -57.4463 59.9526 -61.5557 -178.822 -57.4765 -178.9849 63.7488 178.6105 -60.1581 57.5661 -59.8818 61.3496 179.0738 57.3757 178.6071 -63.6687 179.9219 60.1857 -60.3322 58.3387 -61.3975 178.0845 -58.5575 -178.2937 61.1884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 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 35 35 35 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= 6555 NPrTT= 31678 LenC2= 5934 LenP2D= 19480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.53D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00232 0.00277 0.00335 0.00344 0.00365 0.00386 0.00401 0.00498 0.00595 0.03424 0.03508 0.03526 0.03564 0.03580 0.03861 0.04562 0.04816 0.04831 0.04842 0.04851 0.04899 0.04999 0.05018 0.05308 0.05570 0.05589 0.05695 0.05742 0.05765 0.05789 0.05806 0.05826 0.07877 0.08166 0.08358 0.08387 0.08405 0.08419 0.11803 0.12156 0.12216 0.12236 0.12245 0.12594 0.14276 0.14622 0.15646 0.15896 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16033 0.16188 0.17009 0.20092 0.21433 0.21910 0.21954 0.21999 0.22334 0.26631 0.28888 0.29071 0.29400 0.29446 0.29575 0.29767 0.30511 0.32098 0.32945 0.33986 0.34022 0.34032 0.34035 0.34054 0.34062 0.34065 0.34099 0.34109 0.34186 0.34252 0.34266 0.34270 0.34272 0.34299 0.34329 0.34362 0.34369 0.34379 0.34398 0.34412 0.34534 0.34734 0.37264 RFO step: Lambda=-1.99224327D-07. 1 2 3 0.00157744 0.00000200 0.00000000 0.00000094 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.94633 2.88487 2.88964 2.88462 2.90129 2.08844 2.08834 2.93589 2.09064 2.09052 2.92198 2.09586 2.09586 2.07611 2.08014 2.08044 2.08037 2.07975 2.07972 2.08012 2.07597 2.08042 2.92081 2.09690 2.09677 2.92187 2.09717 2.09717 2.91664 2.09564 2.09554 2.08712 2.09003 2.09001 1.93133 1.88480 1.93168 1.90105 1.91279 1.90150 2.02893 1.84129 1.84129 1.92793 1.92838 1.88882 1.91355 1.94287 1.94165 1.89091 1.89160 1.88171 1.95996 1.91359 1.91401 1.90570 1.90544 1.86255 1.91246 1.90295 1.90058 1.91667 1.91376 1.91728 1.90696 1.90434 1.90378 1.91641 1.91632 1.91589 1.90318 1.91116 1.90048 1.91723 1.91751 1.91413 1.96733 1.91148 1.91110 1.90586 1.90599 1.85892 1.97103 1.91127 1.91142 1.90501 1.90509 1.85648 1.96707 1.90695 1.90700 1.91164 1.91168 1.85620 1.94230 1.93959 1.93977 1.87971 1.87967 1.87998 1.06956 -3.07093 -1.07371 -3.13438 -0.99169 1.00554 -1.05439 1.08830 3.08553 -1.12928 0.96891 3.06072 3.08452 -1.10048 0.99132 1.00576 3.10394 -1.08744 -3.14053 -1.04514 1.04771 -1.04217 1.05322 -3.13711 1.04362 3.13901 -1.05132 -0.96820 1.13003 -3.06036 -3.10302 -1.00479 1.08800 1.10168 -3.08328 -0.99048 -3.13349 -1.04151 1.05763 1.05300 -3.13820 -1.03907 -1.03643 1.05554 -3.12851 -3.13719 1.02420 -1.01544 1.02253 -1.09926 -3.13890 -1.01479 -3.13658 1.10696 -3.13622 -1.01076 1.02160 -1.00993 1.11554 -3.13529 1.02032 -3.13740 -1.10505 -3.13998 1.01646 -1.01302 1.01457 -1.11218 3.14153 -1.01173 -3.13847 1.11523 -3.13997 -1.01052 1.01369 -1.00970 1.11974 -3.13923 1.01270 -3.14104 -1.11683 3.14003 1.04520 -1.04826 1.01323 -1.08159 3.10812 -1.01627 -3.11109 1.07862 0.00013 0.00004 0.00010 0.00003 -0.00006 0.00001 0.00002 0.00006 0.00005 0.00006 0.00002 0.00002 0.00004 0.00002 0.00000 0.00004 0.00000 0.00002 0.00001 0.00000 0.00002 0.00003 0.00008 0.00001 0.00003 0.00005 0.00001 0.00002 0.00005 0.00002 0.00003 0.00003 0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00010 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 -0.00004 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00037 0.00003 0.00010 0.00003 -0.00021 0.00002 0.00002 0.00021 0.00002 0.00001 -0.00001 0.00003 0.00004 0.00001 0.00000 0.00004 0.00000 0.00002 0.00002 0.00002 0.00001 0.00005 0.00004 0.00002 0.00003 0.00009 0.00001 0.00001 0.00012 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00004 -0.00014 -0.00001 0.00014 -0.00009 0.00014 0.00007 -0.00016 -0.00020 0.00008 0.00005 0.00016 0.00018 0.00003 -0.00006 -0.00001 -0.00013 -0.00002 -0.00010 0.00011 0.00001 0.00005 -0.00003 -0.00004 0.00009 0.00013 0.00005 0.00000 -0.00018 -0.00008 0.00001 0.00008 0.00012 -0.00008 -0.00009 -0.00004 0.00010 0.00012 0.00006 0.00001 -0.00010 -0.00018 -0.00005 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00006 0.00002 -0.00004 -0.00001 -0.00004 0.00001 0.00010 -0.00002 -0.00005 -0.00001 -0.00001 -0.00002 0.00010 0.00003 0.00004 -0.00007 -0.00008 -0.00004 0.00025 0.00028 0.00030 0.00031 0.00033 0.00036 0.00039 0.00041 0.00044 -0.00168 -0.00156 -0.00155 -0.00157 -0.00144 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-0.00004 -0.00009 -0.00006 0.00013 0.00001 0.00009 0.00005 -0.00009 -0.00008 0.00000 0.00106 0.00101 0.00102 0.00107 0.00102 0.00103 0.00128 0.00123 0.00124 -0.00114 -0.00080 -0.00095 -0.00124 -0.00090 -0.00104 -0.00132 -0.00098 -0.00113 0.00073 0.00077 0.00068 0.00072 0.00076 0.00067 0.00065 0.00068 0.00060 0.00081 0.00112 0.00095 0.00098 0.00130 0.00113 0.00100 0.00132 0.00115 0.00135 0.00157 0.00126 0.00164 0.00185 0.00154 0.00112 0.00134 0.00103 0.00107 0.00110 0.00121 0.00080 0.00083 0.00094 0.00127 0.00129 0.00141 -0.00101 -0.00116 -0.00103 -0.00111 -0.00126 -0.00113 -0.00111 -0.00126 -0.00113 -0.00017 -0.00011 -0.00018 -0.00002 0.00005 -0.00003 -0.00007 -0.00001 -0.00009 -0.00030 -0.00036 -0.00024 -0.00034 -0.00041 -0.00028 -0.00026 -0.00032 -0.00020 0.00017 0.00021 0.00011 0.00019 0.00023 0.00013 0.00013 0.00017 0.00007 2.94710 2.88494 2.88985 2.88463 2.90096 2.08845 2.08840 2.93615 2.09078 2.09067 2.92203 2.09589 2.09597 2.07618 2.08013 2.08056 2.08037 2.07979 2.07974 2.08012 2.07601 2.08054 2.92106 2.09693 2.09685 2.92204 2.09720 2.09723 2.91680 2.09569 2.09562 2.08721 2.09011 2.09009 1.93128 1.88492 1.93163 1.90103 1.91267 1.90164 2.02869 1.84109 1.84108 1.92812 1.92865 1.88899 1.91414 1.94287 1.94164 1.89077 1.89138 1.88148 1.95976 1.91356 1.91410 1.90580 1.90561 1.86243 1.91264 1.90285 1.90048 1.91690 1.91356 1.91726 1.90711 1.90433 1.90374 1.91637 1.91631 1.91584 1.90313 1.91121 1.90038 1.91749 1.91747 1.91401 1.96723 1.91143 1.91123 1.90582 1.90598 1.85899 1.97116 1.91122 1.91134 1.90493 1.90506 1.85661 1.96714 1.90694 1.90697 1.91155 1.91161 1.85633 1.94231 1.93968 1.93982 1.87963 1.87959 1.87998 1.07063 -3.06992 -1.07269 -3.13330 -0.99067 1.00657 -1.05310 1.08953 3.08677 -1.13041 0.96811 3.05977 3.08328 -1.10138 0.99028 1.00444 3.10296 -1.08856 -3.13980 -1.04437 1.04839 -1.04144 1.05398 -3.13644 1.04427 3.13969 -1.05073 -0.96739 1.13115 -3.05941 -3.10204 -1.00349 1.08913 1.10268 -3.08196 -0.98933 -3.13213 -1.03994 1.05889 1.05464 -3.13635 -1.03752 -1.03531 1.05688 -3.12748 -3.13612 1.02530 -1.01423 1.02333 -1.09844 -3.13796 -1.01352 -3.13529 1.10837 -3.13723 -1.01192 1.02057 -1.01104 1.11428 -3.13642 1.01921 -3.13866 -1.10617 -3.14015 1.01636 -1.01320 1.01455 -1.11213 3.14150 -1.01180 -3.13848 1.11515 -3.14026 -1.01088 1.01345 -1.01004 1.11934 -3.13951 1.01245 -3.14136 -1.11702 3.14020 1.04541 -1.04815 1.01342 -1.08136 3.10826 -1.01614 -3.11093 1.07869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000022 0.006137 0.001577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.379118e-07 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 5 6 7 3 12 13 4 14 15 8 16 17 20 21 22 23 24 25 26 27 28 9 18 19 10 29 30 11 31 32 33 34 35 1.5591 1.5266 1.5291 1.5265 1.5353 1.1052 1.1051 1.5536 1.1063 1.1063 1.5462 1.1091 1.1091 1.0986 1.1008 1.1009 1.1009 1.1006 1.1005 1.1008 1.0986 1.1009 1.5456 1.1096 1.1096 1.5462 1.1098 1.1098 1.5434 1.109 1.1089 1.1045 1.106 1.106 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 5 5 6 1 1 1 3 3 12 2 2 2 4 4 14 3 3 3 8 8 16 1 1 1 20 20 21 1 1 1 23 23 24 1 1 1 26 26 27 4 4 4 9 9 18 8 8 8 10 10 29 9 9 9 11 11 31 10 10 10 33 33 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 5 6 7 6 7 7 3 12 13 12 13 13 4 14 15 14 15 15 8 16 17 16 17 17 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 9 18 19 18 19 19 10 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 110.6572 107.9911 110.6771 108.9224 109.5948 108.948 116.249 105.498 105.4981 110.462 110.4878 108.2214 109.6383 111.3185 111.2486 108.341 108.381 107.8139 112.2977 109.6406 109.6646 109.1885 109.1736 106.7165 109.576 109.0311 108.8951 109.8168 109.6504 109.8523 109.2608 109.1107 109.0785 109.8019 109.797 109.7725 109.0441 109.5012 108.8895 109.8494 109.8654 109.6714 112.7195 109.5197 109.498 109.1977 109.2052 106.5082 112.9316 109.5076 109.5165 109.1493 109.1539 106.3685 112.7046 109.2603 109.2632 109.5288 109.5309 106.3524 111.2854 111.1305 111.1406 107.6995 107.6972 107.7149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 5 5 5 6 6 6 7 7 7 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 3 12 13 3 12 13 3 12 13 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 4 14 15 4 14 15 4 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 33 34 35 33 34 35 33 34 61.2816 -175.9514 -61.5188 -179.5866 -56.8195 57.613 -60.412 62.3551 176.7876 -64.7027 55.5145 175.3662 176.7297 -63.0531 56.7986 57.6257 177.8429 -62.3054 -179.939 -59.8821 60.0295 -59.7118 60.3451 -179.7433 59.7952 179.8521 -60.2364 -55.4735 64.7461 -175.3455 -177.79 -57.5704 62.338 63.1217 -176.6587 -56.7503 -179.5355 -59.6741 60.5977 60.3327 -179.8059 -59.5341 -59.3833 60.4781 -179.2502 -179.748 58.6823 -58.1804 58.5865 -62.9832 -179.8459 -58.1433 -179.713 63.4243 -179.6924 -57.9121 58.5333 -57.8646 63.9157 -179.639 58.4599 -179.7598 -63.3145 -179.9074 58.239 -58.0416 58.1303 -63.7232 179.9961 -57.9676 -179.8211 63.8982 -179.9068 -57.8985 58.0802 -57.8518 64.1565 -179.8648 58.0235 -179.9682 -63.9895 179.9104 59.8858 -60.0611 58.0538 -61.9708 178.0823 -58.2279 -178.2524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:11,5,6,7,10,9,8,4,3,2,1/E:(2,3,4)/CRV:11.4/rA:35N4CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s4;s8;s9;s10;s2;s2;s3;s3;s4;s4;s8;s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.481270 0.000000 2.472736 1.524183 0.000000 3.876222 2.591177 1.532808 0.000000 1.535954 2.485312 2.936807 4.374442 0.000000 1.535982 2.485030 3.844191 5.075334 2.485324 0.000000 1.535852 2.485357 2.942962 4.349279 2.485238 2.485321 0.000000 5.030269 3.946971 2.560888 1.530146 5.291201 6.381973 5.243173 0.000000 6.357998 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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 H 1S 2S 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 33 H 1S 2S 34 H 1S 2S 35 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15945 0.83083 0.83215 0.75724 1.00619 0.99810 0.99472 0.17290 0.17103 0.15614 1.17431 0.81408 0.73583 0.63519 0.78296 0.88195 0.98211 0.00008 0.07888 0.34351 1.17420 0.81416 0.72226 0.62086 0.86741 0.89012 0.93998 0.04592 0.15181 0.16487 1.17426 0.81418 0.72333 0.62668 0.84596 0.89526 0.93456 0.03664 0.13365 0.21634 1.17429 0.81420 0.74013 0.70861 0.98866 0.90052 0.78703 0.19919 0.16274 0.08648 1.17431 0.81418 0.74185 0.70333 0.79488 0.88542 0.99091 0.09271 0.14124 0.20341 1.17429 0.81420 0.74011 0.70811 0.99031 0.88584 0.80020 0.20172 0.15213 0.09518 1.17426 0.81420 0.72562 0.60956 0.86607 0.88232 0.92745 0.04962 0.13303 0.19695 1.17427 0.81422 0.72634 0.60246 0.86108 0.88702 0.92682 0.03719 0.13172 0.20076 1.17425 0.81426 0.72559 0.59315 0.86450 0.88634 0.92686 0.04545 0.13837 0.20241 1.17421 0.81434 0.72609 0.67374 0.88783 0.91233 0.92639 0.15412 0.20179 0.22110 0.51421 0.20303 0.51410 0.20289 0.51985 0.24444 0.52027 0.24804 0.51717 0.26849 0.51717 0.27449 0.51810 0.27809 0.51816 0.28163 0.51041 0.21029 0.50998 0.21298 0.51015 0.22933 0.50987 0.22657 0.50972 0.21873 0.50965 0.21880 0.50991 0.21247 0.51045 0.21271 0.51018 0.22865 0.51806 0.27813 0.51814 0.28194 0.51901 0.27534 0.51906 0.27738 0.51473 0.25500 0.51497 0.27057 0.51502 0.27130 12.7253 -0.3152 0.0608 12.7294 -15.3131 -64.9948 -63.7346 -0.3904 0.3693 -0.0525 32.7011 -16.9806 -15.7204 -0.3904 0.3693 -0.0525 192.8322 -0.0070 -0.1778 23.9723 -4.1552 0.7549 21.9667 0.1490 0.0259 0.1431 -4058.7332 -315.7705 -251.7773 34.3685 8.4454 6.2614 -1.0814 1.6468 0.2820 -816.9077 -809.1136 -85.6307 -0.7285 1.0774 -3.6516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:11,5,6,7,10,9,8,4,3,2,1/E:(2,3,4)/CRV:11.4/rA:35N4CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s4;s8;s9;s10;s2;s2;s3;s3;s4;s4;s8;s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.559131 0.000000 2.627812 1.535298 0.000000 3.966681 2.524698 1.553605 0.000000 1.526608 2.537866 3.123521 4.523664 0.000000 1.529131 2.498378 3.919561 5.012976 2.486523 0.000000 1.526476 2.538063 3.115489 4.525563 2.494733 2.486813 0.000000 5.198271 3.915434 2.574388 1.546243 5.541874 6.407835 5.536325 0.000000 6.517569 5.098633 3.957892 2.574083 6.928499 7.581848 6.931589 1.545628 0.000000 7.774368 6.450706 5.151580 3.957328 8.058685 8.949070 8.055784 2.577203 1.546188 0.000000 9.080094 7.670509 6.492750 5.146053 9.422512 10.150909 9.426199 3.954417 2.571977 1.543422 0.000000 2.138480 1.105157 2.182849 2.772261 3.454850 2.639646 2.736952 4.213142 5.229843 6.638164 7.760463 0.000000 2.138443 1.105103 2.183136 2.764790 2.729477 2.646452 3.455298 4.210820 5.221320 6.633692 7.751611 1.790645 0.000000 2.909243 2.194560 1.106321 2.172404 2.821978 4.287861 3.511337 2.788466 4.226453 5.252560 6.652619 3.109472 2.546514 0.000000 2.915055 2.193628 1.106253 2.172878 3.535552 4.286253 2.818908 2.785518 4.227988 5.251266 6.654440 2.539078 3.108954 1.787895 0.000000 4.228117 2.752635 2.191362 1.109082 4.634523 5.088373 5.098207 2.179044 2.798173 4.241376 5.258134 3.106253 2.528970 2.524030 3.092411 0.000000 4.230297 2.748908 2.191670 1.109081 5.097950 5.083644 4.650050 2.178850 2.802646 4.243276 5.262916 2.533214 3.088320 3.092314 2.527940 1.779816 0.000000 5.337709 4.216160 2.800931 2.183741 5.368188 6.633086 5.754995 1.109631 2.179032 2.804472 4.241398 4.758935 4.413576 2.557116 3.111724 2.536342 3.096211 0.000000 5.343651 4.216206 2.805507 2.183410 5.777871 6.632299 5.368050 1.109564 2.179079 2.803280 4.241626 4.407874 4.757007 3.124460 2.558876 3.096088 2.531694 1.778234 0.000000 2.159031 2.808198 2.809502 4.254837 1.098628 3.445066 2.708752 5.005488 6.467434 7.447927 8.877388 3.797041 3.157720 2.242678 3.088126 4.494002 4.968986 4.699251 5.161411 0.000000 2.153633 2.724721 3.393390 4.551351 1.100765 2.735352 3.448129 5.627429 6.888880 8.068221 9.350244 3.700637 2.454508 2.994351 4.082128 4.394469 5.192443 5.391199 6.062723 1.799619 0.000000 2.151995 3.487508 4.149076 5.592514 1.100919 2.680836 2.738057 6.588458 8.002562 9.103438 10.490374 4.268950 3.700760 3.856546 4.413283 5.729560 6.115964 6.396287 6.749945 1.797907 1.801884 0.000000 2.158886 3.463588 4.762288 5.986203 2.711280 1.100885 2.712388 7.312766 8.560062 9.879195 11.131980 3.653197 3.657655 5.009350 5.010942 6.101600 6.100125 7.466762 7.469203 3.703207 3.091859 2.436292 0.000000 2.156710 2.711921 4.166317 5.072780 2.714162 1.100554 3.443444 6.517645 7.583928 8.996153 10.123742 2.978111 2.386700 4.428612 4.773377 4.905625 5.213613 6.685469 6.916328 3.733112 2.499024 3.017140 1.801128 0.000000 2.156285 2.712694 4.162428 5.074887 3.443002 1.100539 2.713165 6.514972 7.586934 8.995127 10.127229 2.380382 2.990218 4.771336 4.415943 5.228095 4.903204 6.914365 6.674329 4.284368 3.734899 3.692088 1.801062 1.800521 0.000000 2.153676 2.724867 3.380114 4.553992 3.448237 2.736498 1.100754 5.617293 6.893486 8.062437 9.355840 2.463281 3.704909 4.056154 2.974201 5.200917 4.411968 6.036385 5.376826 3.708785 4.280336 3.745921 3.094352 3.735519 2.498959 0.000000 2.157905 2.807685 2.800096 4.256488 2.707085 3.444573 1.098555 4.999198 6.470549 7.444742 8.881194 3.168351 3.792875 3.053434 2.247374 4.963391 4.515582 5.129856 4.705489 2.455541 3.707331 3.068165 3.703298 4.283864 3.732114 1.799909 0.000000 2.151803 3.487569 4.143080 5.594111 2.738212 2.680734 1.100913 6.583894 8.005364 9.101011 10.493847 3.705877 4.269412 4.391324 3.857411 6.114355 5.744166 6.727579 6.399320 3.070040 3.745709 2.519453 2.437146 3.692650 3.015194 1.802016 1.798074 0.000000 6.680128 5.216292 4.250219 2.806250 7.000868 7.632164 7.318650 2.183153 1.109776 2.179003 2.795998 5.415940 5.101273 4.417959 4.767621 2.572403 3.133479 2.534802 3.096493 6.626615 6.785643 8.098156 8.641068 7.473330 7.690989 7.337780 6.956237 8.377150 0.000000 6.683909 5.215095 4.252577 2.804833 7.318861 7.630132 7.018030 2.183268 1.109776 2.179062 2.797427 5.108900 5.399456 4.768314 4.426639 3.123781 2.575742 3.096566 2.536196 6.961470 7.329309 8.379502 8.641977 7.678873 7.474547 6.805102 6.649440 8.115494 1.776900 0.000000 7.864902 6.634676 5.265232 4.244979 7.936989 9.108676 8.203483 2.803514 2.179840 1.108965 2.180886 6.994441 6.762102 5.130367 5.427361 4.434552 4.777502 2.573272 3.125095 7.242157 7.902671 8.961873 9.990418 9.116005 9.285437 8.355747 7.528687 9.201243 2.533482 3.093657 0.000000 7.869574 6.634917 5.268624 4.244983 8.220252 9.108173 7.938407 2.804967 2.179837 1.108911 2.180873 6.760653 6.990514 5.436428 5.132477 4.775815 4.432629 3.129373 2.573605 7.551372 8.375159 9.218415 9.992553 9.286120 9.108163 7.894029 7.248384 8.965685 3.093593 2.532429 1.775371 0.000000 9.960563 8.602345 7.343651 6.084437 10.235745 11.096611 10.236266 4.770867 3.533673 2.199907 1.104456 8.729507 8.722624 7.428314 7.428992 6.246409 6.250325 4.926353 4.926609 9.613927 10.195387 11.284349 12.049596 11.099315 11.100596 10.195463 9.614446 11.284991 3.810634 3.812438 2.524423 2.525528 0.000000 9.235959 7.789226 6.712252 5.306044 9.511971 10.228966 9.750754 4.279336 2.840486 2.199118 1.105998 7.928103 7.712347 6.810543 7.044378 5.183497 5.487468 4.465100 4.808195 9.027581 9.311227 10.599056 11.234013 10.082226 10.246618 9.725054 9.274902 10.816063 2.611095 3.162304 2.548032 3.108235 1.784882 0.000000 9.241455 7.791103 6.716266 5.307682 9.752282 10.230269 9.528711 4.281382 2.842009 2.199239 1.105988 7.723214 7.916424 7.046458 6.819473 5.481910 5.190050 4.809817 4.468005 9.279992 9.719265 10.819371 11.237576 10.239107 10.087146 9.330276 9.048456 10.616374 3.162360 2.614335 3.108310 2.547074 1.784848 1.786294 0.000000 3.4003538 0.2624560 0.2601158 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= 153 154 154 154 154 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 6555 NPrTT= 31678 LenC2= 5885 LenP2D= 19275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.58D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -449.019602417384 -449.104822622515 -0.085220205131 -449.320555089556 -0.215732467041 -449.327517319120 -0.006962229564 -449.330816331489 -0.003299012370 -449.330861369953 -0.000045038464 -449.330866283169 -0.000004913216 -449.330983854613 -0.000117571443 -449.330984067479 -0.000000212867 -449.330984069871 -0.000000002392 -449.330984098654 -0.000000028783 -449.330984098774 -0.000000000119 -449.330984098806 -0.000000000032 -449.330984098811 -0.000000000005 -449.330984099 14 4.473573205296e+02 -2.336867751088e+03 7.854968389189e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001125. IVT= 95724 IEndB= 95724 NGot= 4160749568 MDV= 4081758204 LenX= 4081758204 LenY= 4081732799 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.00652222e+00 -1.24023896e-01 2.39090957e-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 33 34 35 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030883600 -0.021407932 0.000070172 -0.025082713 0.008222877 -0.000646868 -0.011305869 -0.005007819 -0.001067558 0.007181229 0.008374402 0.000396529 0.004586817 0.001839339 0.004108328 -0.008689574 -0.002129385 -0.000220643 0.005356303 0.002004412 -0.003420035 0.004845380 0.006282694 -0.000536081 0.002360099 -0.008614522 0.000112867 -0.000633995 0.004118334 -0.000057726 -0.005682619 -0.001855593 -0.000117716 0.000437080 0.003423614 0.004282648 0.000938256 0.003661400 -0.003864684 0.001474219 -0.004171177 -0.005996219 0.001445357 -0.004879311 0.006012816 -0.002198504 0.005596770 -0.005459236 -0.002058543 0.005360161 0.005911267 -0.000380910 -0.005381777 -0.006188587 -0.000263635 -0.005526034 0.006073073 -0.002948505 -0.000707155 -0.001339441 -0.001189418 0.000987138 -0.004336128 0.003952453 -0.001209471 -0.000924098 0.003708227 -0.000931065 0.000106207 0.001344076 0.003720541 -0.002853194 0.001202784 0.003478773 0.003073364 -0.001568084 0.000734573 0.004199061 -0.003103652 -0.000908450 0.001082740 0.003909896 -0.001183705 0.001146130 -0.000911502 0.005050279 -0.005640269 -0.000634419 0.005049226 0.005850353 0.001355207 -0.005376926 -0.005740786 0.001942110 -0.005550422 0.005439248 -0.006976214 -0.002230387 0.000186957 -0.001912222 0.004697803 -0.005047420 -0.001382715 0.004468796 0.005404928 0.030883600 0.005981598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -449.340756428710 -449.340781045450 -0.000024616741 -449.340781021263 0.000000024187 -449.340781100877 -0.000000079614 -449.340781104540 -0.000000003663 -449.340781105197 -0.000000000656 -449.340781105213 -0.000000000016 -449.340781105 7 4.467805634251e+02 -2.316651328527e+03 7.758216493349e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001125. IVT= 95724 IEndB= 95724 NGot= 4160749568 MDV= 4081758204 LenX= 4081758204 LenY= 4081732799 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -14.290578 -10.107565 -10.106454 -10.104879 -10.104839 -10.045069 -10.015667 -9.990456 -9.972416 -9.962564 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1.114231 1.447406 1.125130 1.237374 1.485856 1.339391 1.217732 1.149323 1.498474 1.197098 0.992194 1.329288 1.455619 1.359294 1.119452 1.402432 1.642029 1.627994 1.568786 1.599366 1.352757 1.662871 1.657274 1.085702 0.878687 1.170432 1.746817 1.244219 1.545766 1.276621 1.747481 1.398291 1.643783 1.472034 1.732973 2.085365 2.398904 1.394155 2.592653 2.651336 2.384022 1.151595 2.125853 2.325870 1.860664 2.381874 2.220522 2.592621 2.460796 3.004776 3.054685 3.111457 3.082939 2.997732 3.087483 2.459191 2.936450 3.005280 2.662464 2.888226 3.077842 2.932382 2.470582 2.571274 2.603635 2.618446 2.636914 2.611587 2.583376 2.568727 2.595316 2.547650 2.563072 2.548471 2.593202 2.734330 2.578981 2.780872 2.797186 3.051298 3.410759 3.388446 57.387782 57.408484 57.398162 57.397838 57.411020 57.408569 57.398978 57.387441 57.382497 57.371090 80.069409 4.467805634251D+02 PT749.900S Mon May 1 21:56:03 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 34 35 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.078749 -0.428904 -0.391576 -0.400850 -0.561846 -0.542242 -0.562107 -0.379084 -0.361871 -0.371192 -0.691931 0.282759 0.283010 0.235713 0.231690 0.214332 0.208340 0.203809 0.200211 0.279296 0.277035 0.260519 0.263552 0.271550 0.271552 0.277629 0.276841 0.261176 0.203818 0.199912 0.205650 0.203562 0.230265 0.214455 0.213678 1.00000 -10.04507 -10.01567 -9.99046 -9.97242 -9.96256 -9.94442 -1.08941 -0.87538 -0.84086 -0.84053 -0.81789 -0.78137 -0.74330 -0.70980 -0.67302 -0.63978 -0.63249 -0.61988 -0.61529 -0.59231 -0.57645 -0.55278 -0.54025 -0.52258 -0.52016 -0.51941 -0.51768 -0.51208 -0.50008 -0.48029 -0.47067 -0.44771 -0.43887 -0.43154 -0.41335 -0.39752 -0.37976 -0.36443 -0.35558 -0.35198 -0.14198 -0.09146 -0.08776 -0.08703 -0.08391 -0.05439 -0.05082 -0.03792 -0.02643 -0.01538 -0.01281 -0.01261 -0.00242 0.00937 0.01659 0.02125 0.02640 0.03406 0.04228 0.05490 0.06117 0.06557 0.06879 0.07899 0.08087 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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 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 -14.29058 -10.10756 -10.10645 -10.10488 -10.10484 -10.04507 -10.01567 -9.99046 -9.97242 -9.96256 -9.94442 -1.08941 -0.87538 -0.84086 -0.84053 -0.81789 -0.78137 -0.74330 -0.70980 -0.67302 -0.63978 -0.63249 -0.61988 -0.61529 -0.59231 -0.57645 -0.55278 -0.54025 -0.52258 -0.52016 -0.51941 -0.51768 -0.51208 -0.50008 -0.48029 -0.47067 -0.44771 -0.43887 -0.43154 -0.41335 -0.39752 -0.37976 -0.36443 -0.35558 -0.35198 -0.14198 -0.09146 -0.08776 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-0.21868 0.49706 0.31176 0.03755 -0.41540 -0.05590 0.52588 0.10034 0.03581 -0.47048 0.18255 0.01625 -0.11389 -0.24172 0.05332 0.40691 -0.04926 -0.14882 0.07561 0.09843 -0.15135 -0.64441 -0.27040 0.65409 0.15488 0.66020 0.51411 0.19373 -0.17538 -0.26124 0.02157 0.02716 0.25539 -0.14882 0.02004 -0.01801 -0.72752 -0.49335 -0.96255 -0.18665 -0.01979 -0.27470 0.11192 0.64871 -0.43687 0.40741 0.65823 -0.12107 -0.11415 1.04298 0.68387 0.81978 -1.02873 0.71204 0.22846 -0.67280 -0.42654 -0.05711 0.01555 0.66192 -0.05657 0.20409 -0.18287 0.20453 0.13037 0.05850 -0.01571 -0.02359 -0.00020 -0.00238 0.03489 0.04873 -0.07486 -0.08552 -0.08149 0.04017 -0.00158 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 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 33 H 1S 2S 34 H 1S 2S 35 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15948 0.83083 0.83081 0.77524 0.99958 0.99126 0.99020 0.20480 0.16905 0.15918 1.17443 0.81403 0.73816 0.65150 0.73685 0.88455 0.97425 -0.00748 0.10097 0.28517 1.17427 0.81419 0.72238 0.64043 0.84868 0.88505 0.93644 0.05830 0.13063 0.20060 1.17431 0.81421 0.72276 0.63956 0.84056 0.88283 0.92806 0.03759 0.13165 0.20015 1.17429 0.81423 0.73831 0.70979 0.98098 0.90914 0.78270 0.20141 0.16251 0.08157 1.17431 0.81420 0.73903 0.70519 0.84746 0.83435 0.98642 0.12647 0.11099 0.20569 1.17429 0.81423 0.73838 0.70995 0.98125 0.88826 0.80340 0.20133 0.14959 0.09457 1.17430 0.81422 0.72361 0.62729 0.85386 0.87792 0.92174 0.04846 0.13660 0.19701 1.17431 0.81424 0.72470 0.61751 0.85328 0.87930 0.91942 0.03871 0.13576 0.19702 1.17430 0.81429 0.72408 0.61140 0.85127 0.87972 0.92030 0.04709 0.14055 0.19329 1.17425 0.81437 0.72452 0.68792 0.88058 0.90282 0.92016 0.15971 0.19933 0.22277 0.51142 0.22072 0.51144 0.22051 0.51301 0.25684 0.51305 0.25605 0.51204 0.27967 0.51202 0.27977 0.51274 0.28842 0.51275 0.28799 0.50791 0.21671 0.50717 0.22301 0.50680 0.23113 0.50670 0.22811 0.50701 0.22368 0.50703 0.22373 0.50717 0.22294 0.50799 0.21604 0.50682 0.23133 0.51290 0.29202 0.51290 0.29189 0.51372 0.28760 0.51374 0.28739 0.51030 0.26081 0.51043 0.27725 0.51043 0.27714 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.110433 -0.352435 -0.410971 -0.371659 -0.554952 -0.544113 -0.555232 -0.375001 -0.354249 -0.356288 -0.686410 0.267853 0.268042 0.230150 0.230899 0.208289 0.208208 0.198837 0.199263 0.275379 0.269820 0.262072 0.265193 0.269308 0.269235 0.269892 0.275971 0.261852 0.195085 0.195209 0.198676 0.198870 0.228892 0.212318 0.212428 1.00000 5.04236681e+00 -1.06798116e-01 1.21456224e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.8164 -0.2715 0.0309 12.8193 -12.9850 -65.0422 -63.9165 -0.5757 0.0921 -0.0243 34.3296 -17.7276 -16.6019 -0.5757 0.0921 -0.0243 196.6335 2.9496 -0.7928 25.4751 -3.1095 0.0455 23.5253 0.6707 -0.2072 0.0264 -4184.7177 -324.1655 -254.4833 51.2616 -1.0488 37.1335 -1.4448 -3.1995 0.0918 -853.3608 -845.3958 -86.6615 0.1688 -0.3400 4.5128 0 -449.3407811 9.148E-9 3.454E-5 25.5231918,-13.1800631,-12.3431287,-0.4280267,0.0684873,-0.0180677 C01 [X(C10H24N1)] 5.0045339 -0.0666123 0.0043144 @ 0.000048650 -0.000010963 0.000017946 -0.000165355 -0.000024047 0.000002811 0.000098890 0.000148385 0.000004970 -0.000070011 -0.000022848 -0.000011554 -0.000049669 -0.000014064 -0.000053532 0.000092485 0.000016267 -0.000004582 -0.000063544 -0.000023873 0.000045432 0.000077402 -0.000050668 0.000008544 -0.000022426 0.000045613 0.000001097 0.000006421 -0.000029600 -0.000004519 0.000000466 0.000008221 -0.000001372 0.000014741 0.000005089 0.000005878 0.000008931 0.000006827 -0.000025149 0.000003630 -0.000044071 -0.000028450 -0.000011526 -0.000046009 0.000036378 0.000004012 0.000009265 -0.000014056 0.000000540 0.000049718 0.000011758 -0.000002223 0.000001263 -0.000016970 -0.000005426 -0.000016241 0.000025044 0.000006418 -0.000038534 0.000012461 0.000005144 0.000012513 0.000015766 0.000033424 -0.000016967 0.000010070 0.000001585 0.000013168 -0.000007031 -0.000003214 0.000013051 -0.000014319 -0.000002484 0.000009452 -0.000000015 0.000008886 0.000023355 -0.000012079 0.000005788 -0.000021639 -0.000013077 0.000033902 -0.000002098 -0.000004858 0.000000314 -0.000010761 -0.000022628 0.000001834 0.000004901 0.000020934 -0.000005440 0.000000048 -0.000020388 -0.000001353 -0.000006613 0.000033331 -0.000029542 -0.000015316 0.000002798 -0.000012907 0.000010201 -0.000022782 -0.000008343 0.000016976 0.000022144 134.1137 AuxInfo=1/0/N:11,5,6,7,10,9,8,4,3,2,1/E:(2,3,4)/CRV:11.4/rA:35N4CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s4;s8;s9;s10;s2;s2;s3;s3;s4;s4;s8;s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000030142 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H24N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.1137 1 1 AuxInfo=1/0/N:11,5,6,7,10,9,8,4,3,2,1/E:(2,3,4)/CRV:11.4/rA:35N4CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s4;s8;s9;s10;s2;s2;s3;s3;s4;s4;s8;s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8888.inp" -scrdir="/scratch/" chk=000030142-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000030142 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000043 0.019899 0.007914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.772424e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 644.7083365558 158 360 158 45 45 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:11,5,6,7,10,9,8,4,3,2,1/E:(2,3,4)/CRV:11.4/rA:35N4CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s4;s8;s9;s10;s2;s2;s3;s3;s4;s4;s8;s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.559131 0.000000 2.627812 1.535298 0.000000 3.966680 2.524698 1.553604 0.000000 1.526608 2.537866 3.123521 4.523664 0.000000 1.529132 2.498377 3.919561 5.012976 2.486524 0.000000 1.526476 2.538063 3.115490 4.525563 2.494733 2.486813 0.000000 5.198271 3.915433 2.574387 1.546243 5.541874 6.407834 5.536325 0.000000 6.517568 5.098634 3.957892 2.574083 6.928499 7.581847 6.931589 1.545628 0.000000 7.774368 6.450706 5.151580 3.957328 8.058685 8.949070 8.055784 2.577203 1.546188 0.000000 9.080094 7.670509 6.492750 5.146054 9.422512 10.150909 9.426200 3.954417 2.571977 1.543421 0.000000 2.138480 1.105157 2.182849 2.772261 3.454851 2.639645 2.736952 4.213142 5.229843 6.638164 7.760463 0.000000 2.138442 1.105103 2.183136 2.764790 2.729477 2.646451 3.455298 4.210819 5.221320 6.633692 7.751612 1.790645 0.000000 2.909243 2.194560 1.106322 2.172404 2.821978 4.287861 3.511338 2.788466 4.226453 5.252560 6.652619 3.109473 2.546514 0.000000 2.915054 2.193628 1.106253 2.172877 3.535552 4.286253 2.818908 2.785518 4.227988 5.251266 6.654440 2.539078 3.108954 1.787896 0.000000 4.228118 2.752635 2.191362 1.109082 4.634523 5.088373 5.098208 2.179044 2.798173 4.241375 5.258134 3.106254 2.528971 2.524030 3.092412 0.000000 4.230296 2.748908 2.191670 1.109081 5.097950 5.083643 4.650051 2.178849 2.802646 4.243276 5.262917 2.533215 3.088321 3.092314 2.527941 1.779816 0.000000 5.337708 4.216160 2.800931 2.183741 5.368188 6.633086 5.754996 1.109632 2.179033 2.804472 4.241399 4.758935 4.413576 2.557115 3.111724 2.536342 3.096211 0.000000 5.343650 4.216206 2.805507 2.183411 5.777871 6.632299 5.368051 1.109564 2.179079 2.803280 4.241627 4.407875 4.757008 3.124460 2.558877 3.096088 2.531695 1.778234 0.000000 2.159031 2.808197 2.809503 4.254837 1.098628 3.445066 2.708752 5.005488 6.467434 7.447927 8.877388 3.797041 3.157720 2.242678 3.088126 4.494002 4.968987 4.699251 5.161411 0.000000 2.153633 2.724721 3.393390 4.551351 1.100765 2.735353 3.448129 5.627429 6.888880 8.068221 9.350244 3.700638 2.454508 2.994350 4.082128 4.394469 5.192443 5.391198 6.062724 1.799619 0.000000 2.151995 3.487508 4.149076 5.592513 1.100919 2.680837 2.738057 6.588458 8.002562 9.103438 10.490374 4.268950 3.700759 3.856546 4.413283 5.729560 6.115965 6.396287 6.749945 1.797906 1.801884 0.000000 2.158887 3.463588 4.762289 5.986202 2.711280 1.100885 2.712388 7.312766 8.560062 9.879195 11.131981 3.653197 3.657655 5.009350 5.010942 6.101601 6.100125 7.466762 7.469203 3.703207 3.091860 2.436293 0.000000 2.156710 2.711921 4.166316 5.072779 2.714162 1.100554 3.443444 6.517644 7.583927 8.996153 10.123742 2.978111 2.386699 4.428612 4.773377 4.905625 5.213612 6.685468 6.916328 3.733111 2.499025 3.017140 1.801128 0.000000 2.156285 2.712694 4.162428 5.074887 3.443002 1.100539 2.713166 6.514972 7.586934 8.995127 10.127229 2.380382 2.990218 4.771336 4.415944 5.228096 4.903205 6.914365 6.674330 4.284368 3.734900 3.692089 1.801062 1.800520 0.000000 2.153676 2.724867 3.380115 4.553992 3.448237 2.736497 1.100753 5.617293 6.893486 8.062438 9.355841 2.463281 3.704909 4.056155 2.974201 5.200918 4.411969 6.036386 5.376827 3.708784 4.280337 3.745921 3.094351 3.735519 2.498959 0.000000 2.157905 2.807685 2.800097 4.256488 2.707085 3.444573 1.098555 4.999198 6.470550 7.444742 8.881195 3.168352 3.792875 3.053435 2.247374 4.963392 4.515582 5.129856 4.705489 2.455541 3.707331 3.068165 3.703298 4.283864 3.732115 1.799909 0.000000 2.151803 3.487568 4.143080 5.594111 2.738212 2.680734 1.100913 6.583894 8.005364 9.101011 10.493847 3.705877 4.269412 4.391324 3.857411 6.114355 5.744166 6.727579 6.399320 3.070040 3.745709 2.519453 2.437146 3.692649 3.015194 1.802015 1.798074 0.000000 6.680128 5.216292 4.250219 2.806251 7.000868 7.632164 7.318650 2.183153 1.109776 2.179002 2.795998 5.415940 5.101274 4.417959 4.767621 2.572403 3.133478 2.534802 3.096493 6.626615 6.785643 8.098156 8.641068 7.473330 7.690990 7.337781 6.956237 8.377150 0.000000 6.683908 5.215095 4.252576 2.804833 7.318860 7.630131 7.018030 2.183267 1.109776 2.179062 2.797427 5.108900 5.399456 4.768314 4.426638 3.123780 2.575742 3.096566 2.536196 6.961469 7.329309 8.379502 8.641976 7.678872 7.474547 6.805102 6.649440 8.115494 1.776899 0.000000 7.864901 6.634676 5.265231 4.244979 7.936989 9.108675 8.203482 2.803514 2.179840 1.108965 2.180886 6.994441 6.762101 5.130366 5.427360 4.434551 4.777502 2.573271 3.125095 7.242156 7.902671 8.961872 9.990418 9.116004 9.285437 8.355747 7.528687 9.201242 2.533481 3.093657 0.000000 7.869574 6.634917 5.268624 4.244984 8.220252 9.108173 7.938407 2.804967 2.179837 1.108910 2.180873 6.760654 6.990515 5.436428 5.132478 4.775815 4.432630 3.129374 2.573605 7.551372 8.375159 9.218415 9.992554 9.286119 9.108164 7.894029 7.248384 8.965686 3.093593 2.532430 1.775371 0.000000 9.960562 8.602345 7.343651 6.084437 10.235745 11.096611 10.236266 4.770867 3.533673 2.199907 1.104455 8.729507 8.722624 7.428313 7.428992 6.246408 6.250325 4.926353 4.926609 9.613927 10.195387 11.284349 12.049596 11.099314 11.100596 10.195463 9.614446 11.284991 3.810634 3.812438 2.524424 2.525528 0.000000 9.235959 7.789226 6.712252 5.306044 9.511971 10.228966 9.750754 4.279336 2.840486 2.199118 1.105998 7.928103 7.712347 6.810543 7.044378 5.183496 5.487468 4.465100 4.808195 9.027581 9.311227 10.599056 11.234013 10.082226 10.246618 9.725054 9.274902 10.816063 2.611095 3.162305 2.548033 3.108235 1.784882 0.000000 9.241455 7.791103 6.716265 5.307682 9.752282 10.230269 9.528712 4.281382 2.842009 2.199238 1.105988 7.723214 7.916424 7.046458 6.819474 5.481910 5.190050 4.809817 4.468005 9.279993 9.719265 10.819371 11.237576 10.239106 10.087147 9.330277 9.048456 10.616375 3.162360 2.614336 3.108310 2.547074 1.784847 1.786293 0.000000 C10H24N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:11,5,6,7,10,9,8,4,3,2,1/E:(2,3,4)/CRV:11.4/rA:35N4CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s4;s8;s9;s10;s2;s2;s3;s3;s4;s4;s8;s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.4003536 0.2624560 0.2601158 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= 6555 NPrTT= 31678 LenC2= 5885 LenP2D= 19275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.58D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 155 155 155 155 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -449.043403885387 -449.114512673064 -0.071108787677 -449.328065573858 -0.213552900794 -449.337052111108 -0.008986537250 -449.340414372306 -0.003362261198 -449.340476294806 -0.000061922500 -449.340481493972 -0.000005199166 -449.340786879829 -0.000305385857 -449.340787087633 -0.000000207804 -449.340787094575 -0.000000006942 -449.340787127831 -0.000000033256 -449.340787127987 -0.000000000156 -449.340787128026 -0.000000000039 -449.340787128018 0.000000000007 -449.340787128 14 4.467805160127e+02 -2.316651250135e+03 7.758216104381e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001397. IVT= 95996 IEndB= 95996 NGot= 2818572288 MDV= 2739580652 LenX= 2739580652 LenY= 2739555247 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= 12561 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80915463. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 5.09D-15 1.00D-09 XBig12= 9.88D+01 1.88D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 5.09D-15 1.00D-09 XBig12= 3.18D+00 2.90D-01. 105 vectors produced by pass 2 Test12= 5.09D-15 1.00D-09 XBig12= 7.49D-03 1.01D-02. 103 vectors produced by pass 3 Test12= 5.09D-15 1.00D-09 XBig12= 6.89D-07 9.54D-05. 27 vectors produced by pass 4 Test12= 5.09D-15 1.00D-09 XBig12= 4.16D-11 8.56D-07. 3 vectors produced by pass 5 Test12= 5.09D-15 1.00D-09 XBig12= 3.13D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 448 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.756 -0.020 100.294 0.021 0.002 97.727 178.029 0.518 164.188 -0.006 -0.006 165.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT976.900S Mon May 1 21:58:11 2017 -14.29058 -10.10757 -10.10645 -10.10488 -10.10484 -10.04507 -10.01567 -9.99046 -9.97242 -9.96257 -9.94442 -1.08941 -0.87538 -0.84086 -0.84053 -0.81789 -0.78137 -0.74330 -0.70980 -0.67302 -0.63978 -0.63249 -0.61988 -0.61529 -0.59231 -0.57645 -0.55278 -0.54025 -0.52258 -0.52016 -0.51941 -0.51768 -0.51208 -0.50008 -0.48029 -0.47067 -0.44772 -0.43887 -0.43154 -0.41335 -0.39752 -0.37976 -0.36443 -0.35558 -0.35198 -0.14198 -0.09146 -0.08776 -0.08703 -0.08391 -0.05439 -0.05082 -0.03792 -0.02643 -0.01538 -0.01281 -0.01261 -0.00242 0.00937 0.01659 0.02125 0.02640 0.03406 0.04228 0.05490 0.06117 0.06557 0.06879 0.07899 0.08087 0.09075 0.09322 0.09958 0.10541 0.10599 0.11611 0.12614 0.12732 0.13892 0.14111 0.14819 0.15317 0.15704 0.15711 0.16821 0.17516 0.17976 0.18493 0.19694 0.20711 0.21559 0.22025 0.23142 0.23967 0.24870 0.27134 0.28407 0.28607 0.30271 0.31697 0.32923 0.35909 0.36193 0.37745 0.41199 0.42301 0.43448 0.45617 0.48458 0.52198 0.58766 0.60636 0.69249 0.70250 0.73842 0.76186 0.76411 0.79299 0.83486 0.85198 0.85891 0.87283 0.88000 0.89109 0.91172 0.91308 0.92009 0.93988 0.96733 0.97182 0.99561 1.01240 1.01671 1.02281 1.03735 1.05758 1.06519 1.08124 1.08668 1.09405 1.11278 1.12769 1.17067 1.18613 1.25501 1.36639 1.43304 22.31357 22.38667 22.40720 22.41012 22.44240 22.48608 22.52481 22.55321 22.58050 22.59497 31.28515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.110440 -0.352445 -0.410970 -0.371665 -0.554933 -0.544059 -0.555284 -0.374997 -0.354257 -0.356286 -0.686410 0.267855 0.268052 0.230146 0.230899 0.208290 0.208209 0.198838 0.199262 0.275374 0.269818 0.262067 0.265182 0.269298 0.269221 0.269903 0.275983 0.261866 0.195086 0.195211 0.198677 0.198871 0.228893 0.212318 0.212428 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.110440 0.183462 0.050076 0.044833 0.252325 0.259643 0.252467 0.023102 0.036040 0.041262 -0.032771 1.00000 -5.00493567e+00 6.25787064e-03 1.86513927e-03 1.44756068e+02 -1.96394622e-02 1.00294429e+02 2.12579713e-02 2.01910563e-03 9.77265166e+01 -4.4011 -0.0010 -0.0009 -0.0007 8.5516 16.0774 38.4596 49.6430 57.2303 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0366 46.3839 57.2073 82.7557 91.3427 130.0782 144.4980 154.0720 194.6407 206.8375 223.8746 248.3403 259.7755 273.5207 338.9342 356.4979 401.6733 421.9727 428.0426 485.2170 512.1645 727.8023 728.7120 740.0150 767.1948 827.6579 858.1980 891.9867 908.7813 938.6169 939.9841 1001.0539 1005.9531 1019.9349 1040.3668 1053.1024 1066.5393 1078.3882 1078.8288 1102.1593 1129.1967 1151.6469 1190.1673 1214.1606 1226.3467 1238.1302 1246.0791 1261.5128 1283.5624 1288.4451 1295.2074 1304.5831 1320.7971 1324.5058 1348.5493 1355.6816 1366.7648 1394.4128 1418.6797 1419.7585 1443.8976 1451.4810 1455.9117 1464.5166 1465.2056 1466.2735 1468.8423 1471.4575 1477.0713 1478.0176 1483.2843 1484.1396 1485.4782 1490.2336 1500.0341 2958.5187 2962.4387 2970.1162 2974.9335 2979.3811 2995.0403 2996.1309 3009.3002 3012.8702 3023.3297 3025.7490 3027.6039 3030.9380 3042.3221 3059.3897 3074.6763 3082.9765 3090.3568 3139.9001 3140.0344 3144.5920 3145.8549 3153.9887 3157.5805 3.0487 1.6813 3.3354 1.6367 2.1671 1.6381 2.0280 3.1346 1.2841 3.3257 1.1363 1.0968 1.0636 2.7434 2.2111 2.6142 3.1657 2.6432 2.2639 2.7139 2.8200 1.0659 4.2126 1.0863 1.1461 1.2356 3.4039 1.9029 1.5577 2.6963 1.7880 4.3112 1.1634 3.4539 1.1962 2.6709 2.6093 1.2089 2.2111 1.6008 2.2691 1.4259 1.6903 1.5414 1.5805 1.4665 1.8485 1.3969 1.3222 1.0404 1.1801 1.0859 1.2286 1.3397 1.4571 1.5892 1.3224 1.2115 1.1470 1.1439 1.1024 1.0471 1.1121 1.0691 1.0791 1.0411 1.0513 1.0730 1.0723 1.0420 1.0702 1.0553 1.0779 1.0949 1.0600 1.0590 1.0590 1.0593 1.0591 1.0363 1.0585 1.0980 1.1009 1.0578 1.0322 1.0985 1.0368 1.0337 1.1045 1.1050 1.1008 1.0992 1.1080 1.1055 1.1057 1.1051 1.1052 1.1050 1.1045 0.0026 0.0021 0.0064 0.0066 0.0107 0.0163 0.0249 0.0438 0.0287 0.0838 0.0336 0.0399 0.0423 0.1209 0.1497 0.1958 0.3009 0.2773 0.2444 0.3765 0.4358 0.3327 1.3180 0.3505 0.3975 0.4987 1.4771 0.8920 0.7580 1.3996 0.9308 2.5454 0.6936 2.1169 0.7628 1.7452 1.7487 0.8283 1.5163 1.1457 1.7047 1.1142 1.4107 1.3388 1.4005 1.3245 1.6910 1.3098 1.2834 1.0176 1.1664 1.0889 1.2628 1.3847 1.5612 1.7208 1.4555 1.3879 1.3601 1.3585 1.3541 1.2997 1.3889 1.3509 1.3650 1.3187 1.3363 1.3688 1.3784 1.3412 1.3873 1.3695 1.4014 1.4327 1.4053 5.4613 5.4760 5.5059 5.5225 5.4198 5.5941 5.8075 5.8742 5.6574 5.5588 5.9256 5.5994 5.5947 6.0231 6.0935 6.1316 6.1558 6.2344 6.4215 6.4232 6.4384 6.4444 6.4764 6.4882 0.1651 0.0052 0.3224 0.1885 0.0036 0.0093 0.0092 0.4157 0.2049 1.7719 0.0000 0.4023 0.0186 0.1833 0.2071 0.1647 0.0051 0.6290 0.1242 0.0576 2.2827 13.2367 0.0668 1.4965 6.0412 0.0560 52.4922 5.0513 9.1278 14.8901 5.9185 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