Gaussian 09 GINC-KIMIK2029 CBGUSER 000116543 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 265.1558031999998 0 1 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,18,19,20,16,17,1,5,7,6,4,2,3/CRV:9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:40FO1O1O1NNNCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s5s11;s12;s14;s2s5s6;s3s6s7;s6;s1s18;s4s7s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s15;s15;s15;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12315.inp" -scrdir="/scratch/" chk=000116543.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000116543 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 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 18 18 19 19 16 17 20 13 16 35 16 17 18 17 20 40 9 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 31 32 15 33 34 36 37 38 19 39 20 1.3456 1.2355 1.2333 1.2256 1.4449 1.3919 1.013 1.4355 1.4293 1.3945 1.4037 1.3841 1.0164 1.5322 1.5318 1.0977 1.0974 1.532 1.0966 1.0969 1.5299 1.097 1.0969 1.526 1.0964 1.0968 1.5292 1.0967 1.0966 1.0953 1.0953 1.5202 1.0963 1.0962 1.0945 1.0947 1.0947 1.3307 1.0846 1.4637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 13 13 16 16 16 17 17 17 20 9 9 9 10 10 21 8 8 8 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 5 5 5 11 11 31 12 12 12 15 15 33 14 14 14 36 36 37 2 2 5 3 3 6 6 6 19 1 1 18 4 4 7 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 16 35 35 17 18 18 20 40 40 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 11 31 32 31 32 32 15 33 34 33 34 34 36 37 38 37 38 38 5 6 6 6 7 7 19 39 39 18 20 20 7 19 19 122.4448 117.4257 120.1295 125.1238 116.0522 118.8151 127.691 116.0242 116.2826 115.9523 108.391 108.6973 108.3332 108.7602 106.2874 113.4255 108.4365 108.8602 109.6368 109.4688 106.7939 113.4998 109.0602 108.6554 109.1786 109.488 106.7366 112.5339 109.3304 109.221 108.7955 109.7269 107.0824 111.2247 109.5521 109.4431 109.4957 109.8822 107.1532 112.497 107.1345 109.2785 110.3604 109.7069 107.7211 111.4876 109.8841 109.8524 109.197 109.0879 107.2301 110.2649 111.007 110.9921 108.0789 108.0899 108.302 121.5657 123.8023 114.6313 125.1502 119.5888 115.2597 123.8545 117.3491 118.7961 122.3177 116.5076 121.1745 125.0315 121.7735 113.1949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 16 16 16 35 35 35 13 13 35 35 17 17 18 18 16 16 18 18 16 16 17 17 20 20 40 40 17 17 40 40 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 12 12 12 33 33 33 34 34 34 6 6 39 39 1 1 18 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 11 31 32 11 31 32 2 6 2 6 2 5 2 5 3 7 3 7 19 39 19 39 3 6 3 6 4 19 4 19 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 5 31 32 5 31 32 5 31 32 15 33 34 15 33 34 15 33 34 36 37 38 36 37 38 36 37 38 1 20 1 20 4 7 4 7 -90.0096 148.5403 32.0991 89.93 -31.5202 -147.9614 0.007 179.728 -179.931 -0.21 178.6151 -1.0988 -0.2821 -179.996 -0.4747 179.9372 178.3945 -1.1935 179.7965 -0.394 0.826 -179.3645 -178.6706 0.9421 0.7646 -179.6227 179.6859 -0.2082 0.2519 -179.6422 -176.4968 -54.458 61.373 -54.4599 67.5789 -176.5901 60.6616 -177.2996 -61.4686 177.3445 55.391 -60.5993 55.2769 -66.6767 177.3331 -59.847 178.1995 62.2093 -177.577 -56.5656 60.3048 61.0547 -177.9339 -61.0635 -55.7858 65.2256 -177.904 176.2616 55.0731 -62.1378 -61.8508 176.9607 59.7498 54.6692 -66.5193 176.2697 -60.9628 58.6299 177.1714 177.7202 -62.6871 55.8543 60.8688 -179.5385 -60.997 178.6627 -60.1283 57.6129 -60.1158 61.0932 178.8344 57.3185 178.5275 -63.7313 179.9581 -60.2973 60.2094 58.3498 178.0944 -61.3989 -58.547 61.1976 -178.2957 179.8258 -0.0432 0.0189 -179.8501 -0.0537 179.8443 179.8226 -0.2794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 10191 LenP2D= 31750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.59D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00306 0.00347 0.00360 0.00383 0.00421 0.00493 0.01097 0.01297 0.01381 0.01425 0.01483 0.01547 0.01669 0.01776 0.01807 0.02084 0.02254 0.02522 0.03410 0.03445 0.03464 0.03468 0.03510 0.03553 0.04040 0.04258 0.04766 0.04809 0.04813 0.04817 0.04824 0.04872 0.05156 0.05362 0.05549 0.05620 0.08333 0.08427 0.08444 0.08472 0.08478 0.08584 0.09636 0.12200 0.12269 0.12294 0.12307 0.12309 0.12490 0.12948 0.13593 0.14715 0.15971 0.16000 0.16024 0.16095 0.18600 0.21520 0.21744 0.21908 0.21928 0.21976 0.21994 0.22046 0.22360 0.22814 0.23503 0.24492 0.24987 0.25015 0.25044 0.25573 0.29214 0.29240 0.29311 0.29460 0.29547 0.29905 0.30609 0.32181 0.33940 0.33989 0.34012 0.34020 0.34026 0.34048 0.34050 0.34057 0.34077 0.34093 0.34103 0.34145 0.34221 0.34245 0.34269 0.34308 0.34561 0.35189 0.35529 0.37994 0.39439 0.42522 0.43721 0.44922 0.45386 0.46763 0.50960 0.54754 0.57974 0.78090 0.83946 0.87155 0.91712 RFO step: Lambda=-4.35743408D-08. 1 2 0.00073558 0.00000034 0.00000012 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.62864 2.37961 2.39908 2.37206 2.79196 2.56619 1.95550 2.83547 2.68337 2.65279 2.63988 2.70696 1.93931 2.91981 2.92145 2.09769 2.09806 2.91961 2.09642 2.09899 2.91968 2.09789 2.09817 2.92229 2.09575 2.09284 2.92217 2.09821 2.09810 2.08976 2.08607 2.91754 2.09637 2.09626 2.08923 2.09085 2.09088 2.57801 2.06606 2.77372 2.10549 2.12426 2.05272 2.16776 2.00793 2.10749 2.25546 2.00718 2.02054 1.98055 1.90685 1.90527 1.90732 1.90607 1.85350 1.96575 1.90576 1.90567 1.91569 1.90984 1.85800 1.97486 1.90914 1.90777 1.90755 1.90650 1.85413 1.99241 1.90941 1.92256 1.87633 1.89917 1.85877 1.97877 1.90731 1.90859 1.90557 1.90569 1.85375 1.97690 1.87214 1.88253 1.92204 1.91660 1.89112 1.97189 1.90488 1.90556 1.91168 1.91193 1.85417 1.94616 1.93733 1.93664 1.88130 1.88154 1.87812 2.21820 2.06077 2.00414 2.16680 2.11612 2.00027 2.12780 2.00042 2.15496 2.09673 2.04477 2.14168 2.11868 2.23085 1.93366 -1.55129 2.60737 0.57364 1.54869 -0.57583 -2.60957 -0.02408 3.13041 -3.12573 0.02876 3.13330 -0.01995 -0.00694 3.12299 -0.00386 3.13774 3.13631 -0.00527 -3.13859 0.00289 0.00430 -3.13741 -3.13924 0.00235 0.00273 -3.13887 -3.14070 0.00159 0.00052 -3.14038 3.13621 -1.01410 1.01085 -1.01398 1.11890 -3.13934 1.00597 3.13885 -1.11939 -3.12673 1.02538 -0.99800 1.02372 -1.10735 -3.13074 -0.99694 -3.12801 1.13179 -3.10518 -1.00213 1.03543 1.05074 -3.12940 -1.09184 -0.98219 1.12086 -3.12476 3.13859 1.00872 -1.01365 -1.01264 3.14068 1.11831 1.00915 -1.12072 3.14010 -1.10766 0.98866 3.06978 3.05412 -1.13275 0.94838 1.04759 -3.13927 -1.05815 -3.13586 -1.00459 1.01524 -1.00502 1.12625 -3.13710 1.01476 -3.13715 -1.11732 3.14041 -1.04487 1.04268 1.01296 3.11086 -1.08478 -1.01426 1.08364 -3.11200 3.14125 0.00014 -0.00022 -3.14132 -0.00165 3.13920 3.13947 -0.00287 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00000 0.00004 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00032 0.00031 0.00031 0.00030 0.00029 0.00028 0.00030 0.00029 0.00028 0.00030 0.00030 0.00030 0.00033 0.00033 0.00033 0.00030 0.00030 0.00030 -0.00013 -0.00008 -0.00002 0.00004 -0.00017 0.00013 -0.00023 0.00007 -0.00003 0.00001 -0.00001 0.00005 0.00002 -0.00005 -0.00001 0.00013 -0.00001 -0.00001 0.00004 -0.00004 0.00001 -0.00005 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00007 -0.00005 -0.00004 0.00007 -0.00002 0.00003 -0.00005 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00006 0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00005 0.00004 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00006 0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00011 0.00000 0.00006 -0.00009 -0.00007 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00008 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00014 -0.00010 -0.00012 -0.00023 -0.00018 -0.00021 0.00062 -0.00118 0.00069 -0.00110 -0.00091 0.00072 -0.00089 0.00073 0.00006 -0.00007 0.00004 -0.00008 0.00005 -0.00002 0.00007 0.00000 0.00003 0.00015 -0.00001 0.00012 0.00016 -0.00017 0.00019 -0.00014 0.00024 0.00025 0.00027 0.00022 0.00022 0.00024 0.00024 0.00025 0.00027 -0.00003 -0.00004 -0.00007 0.00000 -0.00002 -0.00005 -0.00005 -0.00006 -0.00009 0.00026 0.00025 0.00031 0.00027 0.00026 0.00032 0.00021 0.00021 0.00026 -0.00011 -0.00010 -0.00009 -0.00008 -0.00007 -0.00007 -0.00005 -0.00004 -0.00004 -0.00001 -0.00001 -0.00011 -0.00002 -0.00002 -0.00012 -0.00001 -0.00001 -0.00011 0.00022 0.00022 0.00020 0.00021 0.00020 0.00018 0.00019 0.00019 0.00016 0.00019 0.00020 0.00019 0.00022 0.00023 0.00022 0.00020 0.00022 0.00021 -0.00010 -0.00010 -0.00003 -0.00002 -0.00021 0.00014 -0.00022 0.00013 2.62862 2.37962 2.39907 2.37210 2.79198 2.56614 1.95549 2.83560 2.68336 2.65278 2.63992 2.70692 1.93932 2.91977 2.92141 2.09768 2.09808 2.91961 2.09641 2.09900 2.91968 2.09789 2.09818 2.92226 2.09577 2.09281 2.92216 2.09822 2.09811 2.08976 2.08609 2.91756 2.09638 2.09626 2.08922 2.09085 2.09088 2.57804 2.06606 2.77371 2.10547 2.12433 2.05267 2.16772 2.00800 2.10747 2.25549 2.00713 2.02057 1.98054 1.90684 1.90525 1.90731 1.90609 1.85353 1.96568 1.90577 1.90565 1.91572 1.90986 1.85802 1.97481 1.90917 1.90775 1.90757 1.90650 1.85415 1.99242 1.90942 1.92259 1.87632 1.89911 1.85879 1.97878 1.90729 1.90861 1.90556 1.90568 1.85375 1.97701 1.87214 1.88259 1.92196 1.91653 1.89111 1.97188 1.90485 1.90556 1.91170 1.91196 1.85416 1.94615 1.93734 1.93663 1.88130 1.88154 1.87811 2.21815 2.06086 2.00413 2.16681 2.11612 2.00026 2.12784 2.00039 2.15495 2.09672 2.04480 2.14166 2.11866 2.23087 1.93365 -1.55144 2.60727 0.57351 1.54846 -0.57601 -2.60977 -0.02347 3.12923 -3.12504 0.02766 3.13239 -0.01924 -0.00783 3.12372 -0.00380 3.13768 3.13635 -0.00536 -3.13854 0.00287 0.00437 -3.13741 -3.13921 0.00250 0.00272 -3.13876 -3.14054 0.00142 0.00071 -3.14052 3.13645 -1.01385 1.01112 -1.01376 1.11912 -3.13910 1.00621 3.13909 -1.11912 -3.12676 1.02534 -0.99807 1.02372 -1.10737 -3.13078 -0.99698 -3.12807 1.13170 -3.10492 -1.00188 1.03574 1.05101 -3.12914 -1.09152 -0.98198 1.12107 -3.12450 3.13848 1.00862 -1.01374 -1.01272 3.14061 1.11825 1.00910 -1.12076 3.14006 -1.10768 0.98865 3.06968 3.05409 -1.13276 0.94826 1.04758 -3.13928 -1.05825 -3.13563 -1.00437 1.01544 -1.00481 1.12645 -3.13692 1.01495 -3.13697 -1.11716 3.14061 -1.04467 1.04287 1.01318 3.11110 -1.08455 -1.01406 1.08386 -3.11179 3.14114 0.00005 -0.00025 -3.14134 -0.00186 3.13934 3.13925 -0.00274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.003563 0.000736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.883565e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 18 18 19 19 16 17 20 13 16 35 16 17 18 17 20 40 9 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 31 32 15 33 34 36 37 38 19 39 20 1.391 1.2592 1.2695 1.2552 1.4774 1.358 1.0348 1.5005 1.42 1.4038 1.397 1.4325 1.0262 1.5451 1.546 1.11 1.1102 1.545 1.1094 1.1107 1.545 1.1102 1.1103 1.5464 1.109 1.1075 1.5463 1.1103 1.1103 1.1059 1.1039 1.5439 1.1094 1.1093 1.1056 1.1064 1.1064 1.3642 1.0933 1.4678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 13 13 16 16 16 17 17 17 20 9 9 9 10 10 21 8 8 8 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 5 5 5 11 11 31 12 12 12 15 15 33 14 14 14 36 36 37 2 2 5 3 3 6 6 6 19 1 1 18 4 4 7 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 16 35 35 17 18 18 20 40 40 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 11 31 32 31 32 32 15 33 34 33 34 34 36 37 38 37 38 38 5 6 6 6 7 7 19 39 39 18 20 20 7 19 19 120.6358 121.711 117.6122 124.2038 115.0459 120.7503 129.2286 115.003 115.7684 113.477 109.2542 109.1638 109.2813 109.21 106.1975 112.6289 109.192 109.1866 109.7609 109.4258 106.4554 113.1512 109.3855 109.307 109.2946 109.2343 106.2339 114.1568 109.4011 110.1546 107.5058 108.8143 106.4994 113.375 109.2809 109.3542 109.1811 109.1877 106.2122 113.2682 107.2659 107.861 110.1249 109.8129 108.353 112.9811 109.1415 109.1805 109.531 109.5457 106.2363 111.5066 111.001 110.9615 107.7904 107.8042 107.6081 127.0936 118.0736 114.8289 124.1487 121.2445 114.6068 121.9141 114.6157 123.4702 120.1339 117.1569 122.7092 121.3915 127.8182 110.7903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 16 16 16 35 35 35 13 13 35 35 17 17 18 18 16 16 18 18 16 16 17 17 20 20 40 40 17 17 40 40 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 12 12 12 33 33 33 34 34 34 6 6 39 39 1 1 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 11 31 32 11 31 32 2 6 2 6 2 5 2 5 3 7 3 7 19 39 19 39 3 6 3 6 4 19 4 19 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 5 31 32 5 31 32 5 31 32 15 33 34 15 33 34 15 33 34 36 37 38 36 37 38 36 37 38 1 20 1 20 4 7 4 -88.8827 149.3914 32.8669 88.7333 -32.9926 -149.5172 -1.3799 179.359 -179.0911 1.6478 179.5249 -1.1431 -0.3979 178.9341 -0.2213 179.7793 179.6973 -0.3021 -179.8277 0.1656 0.2466 -179.7601 -179.8649 0.1345 0.1563 -179.8443 -179.9487 0.0909 0.0299 -179.9305 179.6915 -58.1036 57.9174 -58.0968 64.1081 -179.8709 57.6377 179.8426 -64.1364 -179.1485 58.7501 -57.1812 58.6548 -63.4466 -179.3779 -57.1204 -179.2218 64.8469 -177.9138 -57.418 59.3259 60.2028 -179.3014 -62.5576 -56.2753 64.2204 -179.0357 179.8279 57.7955 -58.0776 -58.0198 179.9478 64.0747 57.82 -64.2125 179.9144 -63.4645 56.6459 175.8856 174.9881 -64.9016 54.3381 60.0227 -179.8669 -60.6273 -179.6713 -57.5586 58.1691 -57.5833 64.5294 -179.7428 58.1416 -179.7457 -64.018 179.9325 -59.8666 59.7409 58.0385 178.2394 -62.1531 -58.1129 62.0881 -178.3045 179.9802 0.0082 -0.0125 -179.9844 -0.0945 179.8627 179.8782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.1558031999998 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,18,19,20,16,17,1,5,7,6,4,2,3/CRV:9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:40FO1O1O1NNNCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s5s11;s12;s14;s2s5s6;s3s6s7;s6;s1s18;s4s7s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s15;s15;s15;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.891978 0.000000 5.405002 4.202530 0.000000 2.714474 6.217099 4.596480 0.000000 5.973526 2.294418 2.645737 6.319964 0.000000 3.641403 2.358095 2.365142 4.092112 2.379797 0.000000 3.597463 4.749300 2.280641 2.316288 4.234380 2.392859 0.000000 9.283002 5.640444 5.728399 9.474119 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N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13096 0.86131 1.02897 0.90812 1.24505 1.41942 1.26809 0.39029 0.47969 0.40097 1.13247 0.85922 0.97141 0.85013 1.21531 1.10396 1.08271 0.41771 0.32620 0.28829 1.13244 0.85926 0.96809 0.85279 1.09327 1.22630 1.09316 0.30068 0.42162 0.30231 1.13249 0.85917 0.97701 0.84510 1.08433 1.07646 1.23056 0.29994 0.27672 0.41070 1.15911 0.83116 0.82297 0.71456 1.02255 1.06104 1.04613 0.25092 0.25967 0.23395 1.15916 0.83104 0.82949 0.70180 1.04874 1.03580 1.02641 0.23014 0.21509 0.17188 1.15915 0.83107 0.83372 0.70739 1.04157 1.04192 1.05792 0.17567 0.26111 0.27889 1.17426 0.81419 0.72477 0.60535 0.88137 0.89220 0.89952 0.09563 0.12631 0.16448 1.17426 0.81421 0.72486 0.60262 0.88580 0.89408 0.89648 0.10934 0.12734 0.16126 1.17427 0.81420 0.72539 0.60265 0.88763 0.88792 0.89824 0.10311 0.12682 0.16306 1.17426 0.81420 0.72709 0.59944 0.87741 0.89731 0.90394 0.08041 0.13762 0.16631 1.17427 0.81422 0.72682 0.59559 0.88407 0.89406 0.89481 0.09904 0.12256 0.15575 1.17426 0.81422 0.73305 0.62753 0.85507 0.85641 0.95139 0.07824 0.13771 0.20024 1.17426 0.81426 0.72627 0.58830 0.88511 0.89263 0.89718 0.09345 0.14264 0.15359 1.17422 0.81433 0.72668 0.66930 0.89455 0.92086 0.90756 0.17110 0.22493 0.19890 1.17440 0.81438 0.79021 0.10562 0.83522 0.82653 0.86127 0.11364 0.10548 0.06153 1.17440 0.81442 0.79213 0.11121 0.84688 0.83080 0.84252 0.06990 0.14469 0.12255 1.17423 0.81418 0.75668 0.44410 0.83305 0.93822 0.87945 0.06475 0.12107 0.14310 1.17423 0.81409 0.76497 0.28338 0.82196 0.94200 0.81752 0.07763 0.05330 0.07878 1.17438 0.81408 0.79394 0.18796 0.82704 0.86911 0.85999 0.09877 0.11945 0.16256 0.51876 0.28840 0.51906 0.28615 0.51910 0.27052 0.51942 0.28814 0.51895 0.28592 0.51911 0.28735 0.51745 0.27104 0.51632 0.25083 0.51882 0.28736 0.51880 0.28569 0.51898 0.26200 0.51445 0.22970 0.51944 0.27862 0.51951 0.27931 0.48163 0.15054 0.51622 0.26588 0.51562 0.27206 0.51568 0.27248 0.50029 0.18219 0.48194 0.14285 -3.5724 1.2982 -2.0285 4.3084 -139.6142 -125.7655 -121.5236 7.3962 -5.2089 -3.2511 -10.6464 3.2023 7.4441 7.3962 -5.2089 -3.2511 -25.8568 12.1608 0.0744 -12.2978 90.6731 -36.1331 41.1358 -6.7999 -22.2130 8.8777 -12748.6496 -2104.7110 -705.3583 283.9833 14.8985 -63.2742 -18.1851 39.1711 6.2997 -2536.9164 -2075.7192 -453.2891 52.4324 -4.2187 -65.5167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.1558031999998 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,18,19,20,16,17,1,5,7,6,4,2,3/CRV:9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:40FO1O1O1NNNCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s5s11;s12;s14;s2s5s6;s3s6s7;s6;s1s18;s4s7s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s15;s15;s15;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.862642 0.000000 5.511638 4.228467 0.000000 2.882869 6.278862 4.666599 0.000000 6.036428 2.343592 2.650087 6.405695 0.000000 3.687866 2.369691 2.377383 4.152642 2.409710 0.000000 3.668548 4.736544 2.324443 2.345368 4.256306 2.370608 0.000000 9.461771 5.738643 5.916821 9.720164 4.552622 6.279009 7.666001 0.000000 8.493362 4.667936 4.593841 8.671839 3.122536 5.064623 6.499359 1.545098 0.000000 10.260034 6.986029 6.345239 10.148424 5.558777 7.123268 8.115396 1.545962 2.584670 0.000000 7.959526 3.564996 4.769367 8.586216 2.525728 4.605550 6.489310 2.571246 1.544992 3.959913 0.000000 11.382217 8.163814 7.806376 11.367399 6.968443 8.443534 9.446847 2.579779 3.964807 1.545026 5.150881 0.000000 7.296089 2.882812 3.990707 7.870163 1.477440 3.800661 5.733060 3.966422 2.594968 5.179029 1.546408 6.514883 0.000000 12.332826 9.447582 8.541431 12.022706 8.091101 9.453619 10.155064 3.965269 5.168015 2.583422 6.503651 1.546347 7.761869 0.000000 13.529078 10.661434 10.014209 13.322199 9.471698 10.795601 11.540637 5.156376 6.507146 3.961367 7.727330 2.576628 9.078851 1.543895 0.000000 4.832037 1.259233 2.982175 5.649356 1.357972 1.500468 3.794747 5.355501 4.107751 6.428459 3.323984 7.736211 2.464077 8.901417 10.215100 0.000000 4.242683 3.685487 1.269540 3.668458 2.869605 1.419977 1.396963 6.474779 5.219748 7.046728 5.140270 8.434060 4.343687 9.254104 10.666088 2.581309 0.000000 2.387754 2.692173 3.635800 3.664127 3.656888 1.403796 2.720167 7.314248 6.228213 8.209571 5.637835 9.429488 4.913147 10.468370 11.735750 2.450606 2.454664 0.000000 1.391019 4.054758 4.120625 2.447327 4.823884 2.420032 2.387245 8.368549 7.315698 9.117940 6.881808 10.320685 6.169799 11.243304 12.507691 3.735764 2.851705 1.364222 0.000000 2.439904 5.042031 3.686177 1.255238 5.187174 2.899816 1.432462 8.633000 7.544088 9.167617 7.374316 10.419029 6.641803 11.174728 12.492677 4.394842 2.556267 2.485877 1.467787 0.000000 9.022797 5.475079 6.111108 9.487155 4.706851 6.127602 7.589911 1.110048 2.179610 2.180719 2.798266 2.813805 4.257687 4.256787 5.280669 5.245854 6.468911 6.997837 8.034803 8.409373 0.000000 10.255758 6.196564 6.760605 10.661889 5.114094 7.033727 8.578224 1.110245 2.178583 2.179940 2.793293 2.800729 4.232276 4.245887 5.262490 5.951095 7.327544 8.056135 9.188645 9.536905 1.775505 0.000000 7.749103 4.460088 3.741481 7.719446 2.811458 4.379636 5.568721 2.178304 1.109376 2.813791 2.185564 4.258004 2.852048 5.292695 6.696748 3.703381 4.365998 5.564118 6.534073 6.638584 2.533074 3.093098 0.000000 9.158713 5.324491 4.731286 9.127759 3.453597 5.580820 6.857937 2.179246 1.110740 2.812787 2.182255 4.248647 2.816994 5.282784 6.681220 4.652351 5.562632 6.851214 7.913376 8.022291 3.094904 2.532638 1.778359 0.000000 9.658603 6.856696 5.768995 9.354162 5.400987 6.662323 7.399370 2.182150 2.822428 1.110156 4.259525 2.180150 5.323255 2.813308 4.253464 6.186986 6.449265 7.725079 8.510245 8.445201 2.533067 3.096578 2.596160 3.148718 0.000000 10.807778 7.435107 6.433869 10.528852 5.743806 7.489742 8.393557 2.181243 2.809012 1.110305 4.247067 2.179480 5.289324 2.810855 4.248060 6.782000 7.293305 8.682761 9.594165 9.553702 3.096484 2.540525 3.130097 2.579821 1.776063 0.000000 8.894400 4.273956 5.789905 9.644150 3.448256 5.598855 7.550857 2.794793 2.180655 4.240299 1.109021 5.255027 2.157095 6.668332 7.787184 4.227425 6.186823 6.578935 7.864688 8.419964 3.115219 2.557284 3.099254 2.539601 4.785845 4.436675 0.000000 7.415219 3.102932 4.993712 8.305356 2.775881 4.378157 6.383055 2.820955 2.189204 4.265732 1.107481 5.293015 2.173141 6.704668 7.831937 3.123841 5.116202 5.202322 6.454266 7.094483 2.592031 3.139876 2.543240 3.102836 4.463908 4.797009 1.775974 0.000000 12.046566 8.486753 8.456625 12.177775 7.340288 9.013172 10.195293 2.806912 4.246031 2.180101 5.259343 1.110328 6.672339 2.179964 2.800313 8.153795 9.098837 10.011134 10.991659 11.174521 3.138542 2.569497 4.785710 4.432206 3.095814 2.535375 5.126647 5.465922 0.000000 11.029879 7.988130 7.964612 11.179784 7.078111 8.341053 9.395906 2.810254 4.257525 2.181005 5.272507 1.110268 6.702271 2.180006 2.804783 7.669016 8.439732 9.195700 10.062044 10.245200 2.587474 3.122916 4.457220 4.787906 2.536324 3.096009 5.434728 5.179366 1.775918 0.000000 8.058322 3.854921 4.150830 8.368745 2.091795 4.465018 6.136664 4.258523 2.829334 5.301645 2.188852 6.695681 1.105854 7.843234 9.208411 3.292817 4.751008 5.680470 6.866094 7.179308 4.794321 4.429900 3.178118 2.598097 5.507820 5.177504 2.524867 3.093706 6.796767 7.054381 0.000000 7.256704 2.555156 4.708916 8.175256 2.098065 4.045537 6.186899 4.750255 3.536011 6.086475 2.183393 7.328558 1.103901 8.654480 9.904336 2.587854 4.846889 4.939088 6.261673 6.928004 4.917327 4.867626 3.866293 3.805596 6.294130 6.243725 2.449030 2.509508 7.397698 7.443478 1.791722 0.000000 12.785992 9.778691 8.601102 12.339178 8.213412 9.726533 10.372298 4.249032 5.278558 2.807320 6.677430 2.178726 7.830517 1.109353 2.181618 9.154071 9.436841 10.837301 11.626615 11.487237 4.786828 4.438554 5.461637 5.157381 3.130973 2.577690 6.790630 7.049733 2.535354 3.093771 7.754577 8.760610 0.000000 11.838793 9.353968 8.125450 11.362453 7.985884 9.113508 9.595043 4.254596 5.292769 2.812682 6.691873 2.179188 7.861003 1.109293 2.181764 8.730652 8.810245 10.094741 10.758246 10.592327 4.447566 4.782112 5.182349 5.471437 2.586283 3.135920 7.029203 6.833526 3.094066 2.532486 7.986597 8.803724 1.774639 0.000000 6.182390 3.230504 1.795762 6.071078 1.034806 2.507629 3.782786 4.701173 3.229183 5.448973 3.109122 6.933047 2.204746 7.899212 9.347876 2.053661 2.404670 3.897696 4.863030 4.924473 4.974195 5.375430 2.687173 3.375610 5.158001 5.527739 4.067069 3.492913 7.399091 7.129641 2.418946 3.007072 7.947631 7.704102 0.000000 14.246761 11.565805 10.614813 13.862229 10.280805 11.546416 12.119191 6.096870 7.363334 4.781060 8.660448 3.539899 9.954572 2.203955 1.105572 11.050205 11.311044 12.504400 13.209034 13.095638 6.270012 6.253412 7.476678 7.461402 4.942059 4.936242 8.760076 8.803383 3.817044 3.820853 10.031466 10.825533 2.528905 2.529572 10.074152 0.000000 13.268743 10.569252 10.170566 13.191714 9.591931 10.752718 11.530232 5.317069 6.729263 4.286272 7.851280 2.844285 9.255319 2.198225 1.106431 10.204199 10.704334 11.585938 12.329860 12.379690 5.207175 5.482904 6.862717 7.073475 4.479066 4.814606 7.952511 7.799023 3.162430 2.619707 9.511837 10.032063 3.108224 2.547951 9.531293 1.787166 0.000000 14.124405 10.947881 10.555789 14.046018 9.782072 11.279005 12.187672 5.311214 6.716709 4.281572 7.837475 2.842705 9.227902 2.197737 1.106447 10.569695 11.227824 12.241137 13.097961 13.157263 5.500177 5.182589 7.076109 6.830671 4.815231 4.467841 7.739625 7.988885 2.613110 3.167495 9.315316 9.992580 2.547606 3.107987 9.729236 1.787336 1.785797 0.000000 2.681349 2.215249 4.481508 4.602948 3.869083 2.108209 3.810749 7.374185 6.364521 8.422425 5.550845 9.570643 4.889293 10.720092 11.923932 2.521035 3.403885 1.093312 2.168314 3.497039 6.973807 8.015495 5.848367 7.061713 8.046126 8.953300 6.385808 4.988281 10.068754 9.274390 5.765288 4.703696 11.136097 10.428613 4.364497 12.757181 11.726544 12.362558 0.000000 4.506599 5.650736 2.494062 2.536717 4.860763 3.286217 1.026239 8.024051 6.869695 8.300486 7.047471 9.641843 6.311804 10.211493 11.620664 4.618257 2.053425 3.746304 3.321370 2.093627 8.032427 8.970023 5.891522 7.119711 7.519415 8.496034 8.113295 7.041974 10.436260 9.659728 6.583728 6.870063 10.364669 9.590144 4.207062 12.118381 11.664108 12.311863 4.836326 0.000000 0.5176814 0.0999717 0.0917699 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= 224 224 224 224 224 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 12880 NPrTT= 65460 LenC2= 10058 LenP2D= 31281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.69D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 222 222 222 222 222 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -995.368377631320 -994.804120115387 0.564257515934 -995.608376193572 -0.804256078186 -995.931690045292 -0.323313851719 -995.933560540141 -0.001870494850 -995.959215583294 -0.025655043153 -995.960549949152 -0.001334365858 -995.960732938490 -0.000182989338 -995.960747993421 -0.000015054931 -995.960751638441 -0.000003645019 -995.961353827821 -0.000602189380 -995.961353669375 0.000000158445 -995.961354075366 -0.000000405990 -995.961354491401 -0.000000416036 -995.961354541175 -0.000000049774 -995.961354545557 -0.000000004381 -995.961354545926 -0.000000000370 -995.961354545993 -0.000000000066 -995.961354546 18 9.924654709037e+02 -5.361125414786e+03 1.856144912376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40548661e+00 5.10739933e-01 -7.98062323e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022071548 -0.001626692 0.022640374 0.016361717 0.013977695 0.031892453 -0.030251173 0.004126932 -0.028925909 0.028314140 -0.042167631 -0.013407180 0.022801762 -0.007939136 0.008369417 0.013860228 -0.019638890 -0.005033064 -0.011677874 0.009599469 -0.002919340 0.000273954 0.002257997 0.003980278 -0.004275181 -0.003685058 0.000152525 0.005035926 0.005251014 -0.000349871 -0.005889119 -0.004009919 -0.000013765 0.005315123 -0.000797753 -0.008072751 -0.000903485 0.010877434 0.005717474 -0.001491571 0.001915841 0.005073424 -0.004657628 -0.004696420 -0.000934095 -0.048285107 0.007405350 -0.042242788 0.020689334 -0.003588081 0.019113411 -0.006368540 0.023589057 0.016667745 -0.010158980 -0.013670619 -0.025675463 0.001678358 0.022461905 0.025330260 0.001482748 -0.000277477 0.008600360 -0.005332611 0.006604140 0.000884323 0.005525105 -0.006016973 -0.001013307 -0.001203678 0.001480105 -0.008974044 0.004726546 -0.006843528 -0.000948949 -0.002586969 -0.000244098 -0.008246674 -0.004189116 0.006604994 0.000813052 0.002732773 0.000334283 0.006295479 -0.005105973 0.006267451 0.001326583 0.001268830 -0.001524018 0.007828937 -0.003046183 0.002334189 -0.006487056 0.003189938 0.004518340 0.002540132 -0.000393545 0.001880870 -0.007687352 0.005818622 -0.005283919 -0.001954957 0.003439822 -0.011365237 -0.006760620 -0.005656340 -0.005843745 -0.000982007 0.000925429 -0.001693403 0.007024501 -0.005090922 0.005054841 0.001381225 -0.005734001 0.007948203 0.002093526 -0.003213906 -0.003577515 -0.007096285 0.048285107 0.012374969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.980290067520 -995.980312137219 -0.000022069698 -995.980312139951 -0.000000002733 -995.980312187815 -0.000000047864 -995.980312217154 -0.000000029338 -995.980312223426 -0.000000006272 -995.980312223610 -0.000000000185 -995.980312223639 -0.000000000029 -995.980312223671 -0.000000000032 -995.980312224 9 9.912887461963e+02 -5.312910007723e+03 1.832808191368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.304279 -18.792353 -18.778875 -18.770783 -14.111327 -14.087979 -14.048957 -10.089668 -10.064731 -10.052238 -10.025725 -9.995793 -9.950262 -9.905720 -9.899089 -9.894028 -9.890490 -9.889567 -9.888227 -9.880452 -1.136886 -1.030595 -0.997025 -0.989377 -0.928285 -0.888501 -0.871519 -0.759761 -0.737692 -0.717036 -0.687836 -0.666514 -0.657151 -0.635559 -0.600648 -0.577077 -0.559379 -0.551284 -0.538150 -0.519559 -0.513076 -0.509288 -0.478763 -0.473897 -0.457709 -0.449276 -0.428910 -0.425408 -0.415223 -0.409660 -0.405019 -0.396955 -0.394082 -0.389344 -0.384521 -0.374182 -0.367537 -0.364448 -0.351772 -0.351200 -0.333606 -0.328275 -0.320346 -0.318506 -0.299880 -0.296047 -0.283623 -0.282421 -0.279721 -0.279133 -0.275298 -0.268627 -0.259865 -0.246580 -0.245188 -0.238086 -0.109117 -0.079629 -0.027550 0.002769 0.038100 0.047764 0.065446 0.070757 0.077083 0.080570 0.086230 0.089955 0.094541 0.109970 0.115521 0.116296 0.127246 0.133593 0.137062 0.142754 0.151568 0.155600 0.160824 0.165315 0.172859 0.173087 0.177756 0.183557 0.185714 0.187950 0.192621 0.194828 0.201074 0.205877 0.213884 0.220622 0.223778 0.229019 0.236773 0.239643 0.244172 0.247076 0.257350 0.264166 0.265647 0.277274 0.281720 0.288024 0.291725 0.294331 0.302443 0.303358 0.306658 0.310853 0.317746 0.323138 0.331349 0.341528 0.353138 0.357517 0.366731 0.367543 0.373837 0.377841 0.385762 0.407744 0.413710 0.416149 0.431484 0.439407 0.452250 0.464595 0.471184 0.477694 0.485285 0.489263 0.492328 0.501136 0.511831 0.513930 0.526549 0.548034 0.557964 0.559047 0.591804 0.605266 0.623374 0.660312 0.667192 0.688445 0.702048 0.731738 0.732577 0.750049 0.755890 0.777526 0.784788 0.795105 0.804771 0.824084 0.839223 0.851143 0.873209 0.894813 0.910358 0.915255 0.932985 0.937020 0.958643 0.961579 0.967283 0.978104 0.983665 0.992516 1.006308 1.011932 1.017322 1.028729 1.060202 1.083076 1.085299 1.094504 1.100070 1.113754 1.125220 1.138281 1.153718 1.159670 1.166828 1.176116 1.193162 1.218062 1.247869 1.272563 1.312508 1.348191 1.390207 1.397968 1.478386 1.517216 1.606888 1.676028 1.710473 1.920244 22.248250 22.337401 22.373772 22.475074 22.488070 22.539850 22.577619 22.611528 22.624072 22.639232 22.660182 22.675930 22.684939 31.408910 31.429757 31.487004 41.492065 41.525133 41.536010 52.963442 37.167569 29.117297 29.117149 29.117321 22.045071 22.043648 22.044515 15.959418 15.959096 15.956782 15.955860 15.954275 15.958644 15.957662 15.958127 15.958125 15.958167 15.958974 15.958280 15.957716 3.652434 2.231950 2.457882 2.602477 2.295164 2.224449 2.091151 1.947512 1.388685 1.405579 1.472986 1.696521 1.681376 1.666616 1.695004 1.692367 1.584909 1.800281 1.484102 1.249617 1.274718 1.666775 2.125810 1.339238 1.872713 1.446858 1.020184 1.734871 1.685504 1.728403 1.720752 1.741204 1.973510 1.749612 1.718329 1.243431 1.730780 1.121411 1.719809 2.526632 1.669895 1.105097 1.486071 1.233633 1.097468 1.203296 1.118262 1.185799 2.180803 2.298228 1.016659 1.532938 2.399023 2.425495 2.127118 1.999283 1.982343 2.265617 2.346354 2.669568 2.404091 2.055416 1.434981 2.240103 1.400139 1.257476 1.268313 1.626220 1.070730 1.828836 1.792731 1.116134 1.702576 1.375922 0.992905 1.391830 1.235258 1.302725 1.273087 1.245117 1.153556 1.365193 0.878807 1.364639 1.647824 1.234306 1.083139 1.180186 1.745022 1.434471 1.441271 1.663734 1.821612 1.618565 1.509225 1.556913 1.829055 1.352189 1.517394 1.310290 1.478583 1.254962 1.899484 1.458967 1.626203 1.766789 1.660204 1.374815 1.622593 1.674733 1.710751 1.997934 1.506505 1.487119 2.506249 1.649267 1.785911 1.749239 2.212077 2.021203 1.486148 2.508251 2.493500 2.398502 1.823593 2.283267 2.237172 2.579982 1.793141 2.219147 1.979442 2.873183 2.848087 3.107100 2.691733 2.653191 1.401153 2.181913 1.982709 2.022278 2.313826 2.125157 1.970356 2.664214 2.323908 2.340528 2.369538 2.608779 2.572493 2.269179 2.527257 2.865084 2.603531 2.449819 2.798249 2.705180 3.057341 2.641411 3.045370 3.025940 3.258478 3.075054 2.821443 2.768230 3.059772 3.098922 3.027463 2.912620 2.761780 2.901604 3.007143 3.019630 3.029370 2.809040 2.555694 2.621207 2.988196 2.823124 2.806215 2.719121 2.772418 2.690273 2.592970 2.566401 2.785048 2.632502 2.685364 2.792041 2.877339 2.754153 2.970756 3.640600 2.902900 3.694270 3.660315 2.881798 5.113662 5.181952 5.141159 6.414182 57.401439 57.397781 57.396220 57.416291 57.391750 57.414272 57.410501 57.403913 57.399999 57.392695 57.381179 57.376708 57.371622 80.074423 80.075082 80.073641 105.846513 105.842980 105.842982 135.434526 9.912887461963D+02 PT3043.600S 2017-08-28T23:11:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 F O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.132869 -0.247389 -0.249910 -0.192483 -0.402057 -0.249560 -0.388403 -0.378076 -0.390244 -0.383287 -0.377983 -0.361196 -0.428114 -0.367681 -0.702436 0.311715 0.250504 -0.168819 0.172153 0.092722 0.192839 0.194789 0.210388 0.192440 0.195130 0.193542 0.211510 0.232852 0.193817 0.195506 0.219022 0.255844 0.201939 0.201185 0.367827 0.217892 0.212319 0.211840 0.317516 0.375215 0.00000 -14.08798 -14.04896 -10.08967 -10.06473 -10.05224 -10.02573 -9.99579 -9.95026 -9.90572 -9.89909 -9.89403 -9.89049 -9.88957 -9.88823 -9.88045 -1.13689 -1.03060 -0.99703 -0.98938 -0.92829 -0.88850 -0.87152 -0.75976 -0.73769 -0.71704 -0.68784 -0.66651 -0.65715 -0.63556 -0.60065 -0.57708 -0.55938 -0.55128 -0.53815 -0.51956 -0.51308 -0.50929 -0.47876 -0.47390 -0.45771 -0.44928 -0.42891 -0.42541 -0.41522 -0.40966 -0.40502 -0.39696 -0.39408 -0.38934 -0.38452 -0.37418 -0.36754 -0.36445 -0.35177 -0.35120 -0.33361 -0.32828 -0.32035 -0.31851 -0.29988 -0.29605 -0.28362 -0.28242 -0.27972 -0.27913 -0.27530 -0.26863 -0.25986 -0.24658 -0.24519 -0.23809 -0.10912 -0.07963 -0.02755 0.00277 0.03810 0.04776 0.06545 0.07076 0.07708 0.08057 0.08623 0.08996 0.09454 0.10997 0.11552 0.11630 0.12725 0.13359 0.13706 0.14275 0.15157 0.15560 0.16082 0.16531 0.17286 0.17309 0.17776 0.18356 0.18571 0.18795 0.19262 0.19483 0.20107 0.20588 0.21388 0.22062 0.22378 0.22902 0.23677 0.23964 0.24417 0.24708 0.25735 0.26417 0.26565 0.27727 0.28172 0.28802 0.29173 0.29433 0.30244 0.30336 0.30666 0.31085 0.31775 0.32314 0.33135 0.34153 0.35314 0.35752 0.36673 0.36754 0.37384 0.37784 0.38576 0.40774 0.41371 0.41615 0.43148 0.43941 0.45225 0.46460 0.47118 0.47769 0.48529 0.48926 0.49233 0.50114 0.51183 0.51393 0.52655 0.54803 0.55796 0.55905 0.59180 0.60527 0.62337 0.66031 0.66719 0.68845 0.70205 0.73174 0.73258 0.75005 0.75589 0.77753 0.78479 0.79511 0.80477 0.82408 0.83922 0.85114 0.87321 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201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13100 0.86129 1.02991 0.91613 1.24198 1.42037 1.25055 0.40547 0.48943 0.41036 1.13251 0.85918 0.97280 0.86163 1.21391 1.11127 1.05864 0.42653 0.34966 0.28803 1.13249 0.85923 0.96815 0.87058 1.08437 1.21834 1.08706 0.31434 0.43489 0.32234 1.13256 0.85910 0.98075 0.85894 1.09093 1.05160 1.22127 0.31413 0.28298 0.41308 1.15914 0.83112 0.82472 0.72475 1.01399 1.06058 1.04358 0.22932 0.27226 0.22455 1.15923 0.83101 0.82979 0.72491 1.02989 1.03141 1.01859 0.24371 0.24635 0.17085 1.15920 0.83106 0.83271 0.72892 1.02388 1.04260 1.04794 0.17446 0.27734 0.29264 1.17431 0.81422 0.72365 0.62051 0.87369 0.88899 0.88908 0.09221 0.13236 0.16033 1.17430 0.81423 0.72365 0.61654 0.87919 0.88710 0.88852 0.10852 0.12894 0.15412 1.17431 0.81422 0.72380 0.61892 0.87726 0.88525 0.88917 0.09694 0.13393 0.15886 1.17430 0.81422 0.72527 0.61751 0.86811 0.89299 0.89576 0.08145 0.13972 0.16584 1.17432 0.81424 0.72499 0.61161 0.87446 0.88688 0.88818 0.09206 0.12764 0.15722 1.17433 0.81422 0.73249 0.64907 0.83871 0.84386 0.94826 0.08005 0.13197 0.19320 1.17431 0.81428 0.72445 0.60741 0.87211 0.88607 0.89060 0.08751 0.14438 0.15548 1.17426 0.81436 0.72498 0.68430 0.88309 0.91478 0.90114 0.16880 0.22667 0.20262 1.17448 0.81437 0.79288 0.12001 0.82778 0.80696 0.85781 0.09998 0.10178 0.05568 1.17444 0.81445 0.79324 0.12262 0.84269 0.82507 0.83615 0.06645 0.14857 0.11726 1.17433 0.81417 0.76178 0.47751 0.82145 0.92146 0.86549 0.05088 0.12220 0.13696 1.17434 0.81410 0.76355 0.34130 0.81096 0.92717 0.79893 0.06479 0.05041 0.07392 1.17450 0.81410 0.79298 0.22184 0.80912 0.85527 0.84161 0.09652 0.11461 0.15769 0.51340 0.29132 0.51340 0.29693 0.51373 0.27965 0.51338 0.29809 0.51342 0.29526 0.51349 0.29768 0.51208 0.27986 0.51194 0.25718 0.51346 0.29905 0.51345 0.29754 0.51366 0.26796 0.51042 0.23746 0.51413 0.29107 0.51409 0.29019 0.46543 0.15922 0.51132 0.27255 0.51091 0.27885 0.51093 0.27943 0.49356 0.18371 0.47817 0.14601 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 F O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.156489 -0.274170 -0.291797 -0.205356 -0.384008 -0.285753 -0.410764 -0.369347 -0.375113 -0.372659 -0.375169 -0.351594 -0.406153 -0.356604 -0.695000 0.348268 0.259043 -0.146232 0.180532 0.121756 0.195288 0.189670 0.206620 0.188530 0.191312 0.188826 0.208063 0.230879 0.187489 0.189005 0.218383 0.252120 0.194802 0.195721 0.375347 0.216129 0.210240 0.209636 0.322725 0.375826 0.00000 -1.70759740e+00 6.71064825e-01 -7.29317251e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3403 1.7057 -1.8537 5.0183 -143.0719 -124.7159 -122.8889 7.3640 -5.4636 -3.7308 -12.8463 5.5097 7.3367 7.3640 -5.4636 -3.7308 -80.6035 9.6861 2.9826 -17.7277 90.2846 -36.0874 30.9809 -6.8424 -19.1566 7.6331 -13789.5688 -1988.8794 -733.2228 315.2117 -10.3175 -105.7075 -33.8720 56.1519 -8.8993 -2646.1859 -2232.0807 -440.0834 35.0263 4.6910 -76.2179 0 -995.9803122 5.104E-9 1.63E-5 -9.5509288,4.096291,5.4546378,5.4749206,-4.0620665,-2.7737556 C01 [X(C13H20F1N3O3)] -1.7075974 0.6710648 -0.7293173 @ -0.000005772 -0.000002752 -0.000006967 -0.000031342 -0.000000337 0.000009856 -0.000001932 -0.000007339 0.000013377 0.000015730 -0.000029673 -0.000007439 0.000012733 -0.000023629 0.000003122 0.000014788 -0.000055117 0.000005966 0.000026964 -0.000029515 0.000012098 0.000003014 0.000005711 -0.000002724 0.000000950 -0.000008710 -0.000005142 0.000010324 0.000004468 0.000004608 0.000002637 0.000000125 -0.000005917 -0.000000122 0.000005290 0.000006299 -0.000003480 -0.000018744 0.000006693 -0.000000699 0.000010313 0.000016749 -0.000008283 0.000015518 0.000018731 0.000022607 0.000058242 -0.000081872 -0.000015926 0.000013364 -0.000014469 0.000002329 -0.000017123 -0.000011656 0.000020573 -0.000024499 -0.000015048 -0.000054940 0.000005826 0.000012903 0.000004564 0.000004910 -0.000008506 0.000000377 0.000014958 -0.000005108 -0.000005170 0.000002361 0.000002188 -0.000000977 -0.000005931 -0.000004418 -0.000006104 0.000005525 0.000009169 0.000000415 0.000005161 0.000003413 0.000001064 0.000011259 -0.000007970 0.000012204 0.000007888 -0.000021281 0.000000376 0.000014377 0.000006866 -0.000002954 0.000012214 0.000007906 0.000000241 -0.000013222 -0.000006061 0.000001424 0.000003080 -0.000005222 -0.000000462 0.000009205 0.000010292 -0.000008070 0.000010799 0.000012335 0.000006527 -0.000019577 0.000008003 -0.000000972 0.000018873 0.000020630 -0.000005175 0.000021632 0.000014681 0.000000943 0.000014856 0.000011217 -0.000000098 -0.000004999 -0.000010679 -0.000008307 -0.000014791 0.000003376 265.1558031999998 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,18,19,20,16,17,1,5,7,6,4,2,3/CRV:9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:40FO1O1O1NNNCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s5s11;s12;s14;s2s5s6;s3s6s7;s6;s1s18;s4s7s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s15;s15;s15;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000116543 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H20FN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.1558031999998 0 1 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,18,19,20,16,17,1,5,7,6,4,2,3/CRV:9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:40FO1O1O1NNNCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s5s11;s12;s14;s2s5s6;s3s6s7;s6;s1s18;s4s7s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s15;s15;s15;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15681.inp" -scrdir="/scratch/" chk=000116543-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 000116543 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 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000031 0.054506 0.018878 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.408945e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1492.8327066343 240 560 240 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.1558031999998 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,18,19,20,16,17,1,5,7,6,4,2,3/CRV:9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:40FO1O1O1NNNCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s5s11;s12;s14;s2s5s6;s3s6s7;s6;s1s18;s4s7s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s15;s15;s15;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.862642 0.000000 5.511638 4.228468 0.000000 2.882869 6.278862 4.666599 0.000000 6.036428 2.343592 2.650086 6.405695 0.000000 3.687865 2.369691 2.377383 4.152642 2.409710 0.000000 3.668548 4.736545 2.324443 2.345368 4.256306 2.370608 0.000000 9.461771 5.738643 5.916821 9.720164 4.552622 6.279009 7.666001 0.000000 8.493362 4.667936 4.593841 8.671839 3.122536 5.064623 6.499359 1.545098 0.000000 10.260034 6.986029 6.345239 10.148424 5.558776 7.123268 8.115396 1.545963 2.584670 0.000000 7.959525 3.564996 4.769367 8.586216 2.525728 4.605550 6.489310 2.571246 1.544992 3.959913 0.000000 11.382217 8.163815 7.806377 11.367400 6.968444 8.443534 9.446848 2.579780 3.964807 1.545027 5.150882 0.000000 7.296089 2.882812 3.990707 7.870163 1.477441 3.800662 5.733061 3.966421 2.594967 5.179028 1.546408 6.514883 0.000000 12.332826 9.447583 8.541431 12.022706 8.091101 9.453619 10.155065 3.965269 5.168015 2.583422 6.503651 1.546347 7.761868 0.000000 13.529078 10.661435 10.014209 13.322199 9.471698 10.795601 11.540638 5.156377 6.507146 3.961367 7.727330 2.576628 9.078851 1.543895 0.000000 4.832037 1.259233 2.982176 5.649357 1.357972 1.500469 3.794748 5.355500 4.107751 6.428459 3.323983 7.736211 2.464077 8.901417 10.215100 0.000000 4.242683 3.685487 1.269540 3.668459 2.869604 1.419977 1.396963 6.474779 5.219748 7.046728 5.140270 8.434060 4.343688 9.254104 10.666089 2.581310 0.000000 2.387754 2.692173 3.635800 3.664128 3.656888 1.403796 2.720167 7.314248 6.228213 8.209571 5.637835 9.429489 4.913148 10.468370 11.735750 2.450607 2.454665 0.000000 1.391019 4.054759 4.120625 2.447328 4.823884 2.420032 2.387245 8.368548 7.315698 9.117939 6.881808 10.320686 6.169800 11.243304 12.507691 3.735765 2.851705 1.364222 0.000000 2.439904 5.042031 3.686176 1.255239 5.187173 2.899815 1.432461 8.633000 7.544088 9.167617 7.374316 10.419030 6.641803 11.174728 12.492677 4.394842 2.556266 2.485877 1.467787 0.000000 9.022797 5.475080 6.111108 9.487156 4.706851 6.127602 7.589911 1.110048 2.179610 2.180718 2.798267 2.813805 4.257687 4.256787 5.280669 5.245854 6.468911 6.997837 8.034803 8.409373 0.000000 10.255757 6.196564 6.760605 10.661889 5.114094 7.033727 8.578224 1.110244 2.178583 2.179939 2.793293 2.800729 4.232276 4.245886 5.262490 5.951095 7.327545 8.056135 9.188645 9.536905 1.775505 0.000000 7.749104 4.460089 3.741481 7.719447 2.811458 4.379636 5.568722 2.178304 1.109376 2.813790 2.185564 4.258004 2.852048 5.292695 6.696748 3.703382 4.365999 5.564119 6.534074 6.638584 2.533073 3.093097 0.000000 9.158713 5.324491 4.731285 9.127759 3.453597 5.580820 6.857937 2.179246 1.110740 2.812786 2.182255 4.248648 2.816994 5.282784 6.681220 4.652350 5.562632 6.851214 7.913376 8.022290 3.094903 2.532638 1.778358 0.000000 9.658603 6.856696 5.768995 9.354162 5.400987 6.662323 7.399371 2.182151 2.822429 1.110157 4.259526 2.180151 5.323255 2.813308 4.253464 6.186986 6.449265 7.725079 8.510245 8.445200 2.533066 3.096578 2.596160 3.148718 0.000000 10.807778 7.435108 6.433869 10.528852 5.743806 7.489742 8.393558 2.181244 2.809013 1.110304 4.247068 2.179480 5.289324 2.810855 4.248060 6.782000 7.293305 8.682761 9.594165 9.553701 3.096483 2.540525 3.130096 2.579821 1.776063 0.000000 8.894399 4.273956 5.789905 9.644150 3.448257 5.598855 7.550858 2.794792 2.180655 4.240299 1.109021 5.255027 2.157095 6.668332 7.787184 4.227425 6.186823 6.578935 7.864688 8.419964 3.115219 2.557285 3.099254 2.539602 4.785846 4.436675 0.000000 7.415219 3.102933 4.993713 8.305357 2.775882 4.378158 6.383055 2.820955 2.189204 4.265732 1.107482 5.293015 2.173141 6.704668 7.831937 3.123841 5.116202 5.202322 6.454266 7.094483 2.592031 3.139876 2.543240 3.102836 4.463908 4.797009 1.775974 0.000000 12.046566 8.486754 8.456625 12.177776 7.340289 9.013172 10.195294 2.806912 4.246032 2.180102 5.259344 1.110328 6.672339 2.179964 2.800313 8.153795 9.098838 10.011135 10.991660 11.174521 3.138542 2.569497 4.785710 4.432207 3.095814 2.535375 5.126648 5.465923 0.000000 11.029879 7.988131 7.964612 11.179785 7.078112 8.341053 9.395906 2.810254 4.257526 2.181006 5.272509 1.110268 6.702272 2.180006 2.804783 7.669016 8.439733 9.195701 10.062044 10.245200 2.587474 3.122916 4.457221 4.787907 2.536324 3.096010 5.434729 5.179366 1.775918 0.000000 8.058322 3.854921 4.150830 8.368745 2.091795 4.465017 6.136663 4.258523 2.829334 5.301644 2.188851 6.695682 1.105853 7.843234 9.208412 3.292816 4.751008 5.680470 6.866094 7.179307 4.794321 4.429900 3.178118 2.598097 5.507820 5.177504 2.524868 3.093706 6.796767 7.054382 0.000000 7.256705 2.555156 4.708917 8.175257 2.098066 4.045538 6.186899 4.750255 3.536011 6.086475 2.183392 7.328559 1.103901 8.654480 9.904336 2.587854 4.846889 4.939089 6.261674 6.928004 4.917328 4.867626 3.866293 3.805597 6.294130 6.243725 2.449030 2.509509 7.397698 7.443479 1.791721 0.000000 12.785992 9.778692 8.601102 12.339178 8.213412 9.726533 10.372298 4.249033 5.278558 2.807320 6.677430 2.178727 7.830517 1.109353 2.181618 9.154071 9.436841 10.837301 11.626615 11.487237 4.786828 4.438554 5.461636 5.157381 3.130973 2.577690 6.790631 7.049733 2.535354 3.093771 7.754577 8.760610 0.000000 11.838793 9.353968 8.125450 11.362453 7.985884 9.113508 9.595043 4.254597 5.292769 2.812683 6.691873 2.179187 7.861003 1.109293 2.181764 8.730652 8.810245 10.094741 10.758245 10.592327 4.447566 4.782112 5.182349 5.471437 2.586283 3.135920 7.029203 6.833525 3.094066 2.532486 7.986597 8.803725 1.774639 0.000000 6.182390 3.230504 1.795762 6.071078 1.034806 2.507629 3.782786 4.701174 3.229184 5.448973 3.109122 6.933048 2.204746 7.899212 9.347877 2.053662 2.404670 3.897696 4.863030 4.924472 4.974195 5.375430 2.687173 3.375610 5.158002 5.527740 4.067069 3.492914 7.399092 7.129642 2.418945 3.007073 7.947631 7.704102 0.000000 14.246761 11.565805 10.614812 13.862228 10.280805 11.546415 12.119191 6.096870 7.363334 4.781060 8.660448 3.539898 9.954571 2.203955 1.105571 11.050204 11.311044 12.504400 13.209033 13.095637 6.270012 6.253411 7.476677 7.461401 4.942058 4.936242 8.760076 8.803383 3.817044 3.820852 10.031466 10.825533 2.528905 2.529571 10.074152 0.000000 13.268743 10.569252 10.170566 13.191714 9.591931 10.752718 11.530232 5.317069 6.729263 4.286272 7.851281 2.844285 9.255319 2.198225 1.106431 10.204199 10.704334 11.585938 12.329859 12.379690 5.207175 5.482904 6.862717 7.073475 4.479065 4.814606 7.952511 7.799023 3.162430 2.619707 9.511838 10.032064 3.108224 2.547951 9.531294 1.787166 0.000000 14.124405 10.947881 10.555788 14.046018 9.782073 11.279005 12.187672 5.311214 6.716709 4.281572 7.837476 2.842705 9.227901 2.197737 1.106447 10.569694 11.227824 12.241137 13.097961 13.157263 5.500177 5.182588 7.076109 6.830671 4.815231 4.467841 7.739625 7.988885 2.613109 3.167494 9.315316 9.992580 2.547606 3.107987 9.729236 1.787336 1.785798 0.000000 2.681348 2.215249 4.481508 4.602948 3.869083 2.108210 3.810750 7.374184 6.364521 8.422425 5.550845 9.570643 4.889294 10.720093 11.923932 2.521035 3.403886 1.093312 2.168314 3.497039 6.973807 8.015495 5.848367 7.061713 8.046127 8.953300 6.385808 4.988281 10.068755 9.274391 5.765288 4.703697 11.136098 10.428613 4.364497 12.757181 11.726544 12.362559 0.000000 4.506599 5.650737 2.494063 2.536717 4.860763 3.286217 1.026238 8.024052 6.869695 8.300486 7.047471 9.641844 6.311805 10.211494 11.620665 4.618258 2.053425 3.746304 3.321370 2.093626 8.032427 8.970023 5.891523 7.119711 7.519416 8.496034 8.113296 7.041974 10.436261 9.659729 6.583728 6.870064 10.364669 9.590144 4.207062 12.118381 11.664108 12.311863 4.836326 0.000000 C13H20FN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.1558031999998 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,18,19,20,16,17,1,5,7,6,4,2,3/CRV:9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:40FO1O1O1NNNCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s5s11;s12;s14;s2s5s6;s3s6s7;s6;s1s18;s4s7s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s15;s15;s15;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5176813 0.0999717 0.0917699 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= 12880 NPrTT= 65460 LenC2= 10058 LenP2D= 31281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.69D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 222 222 222 222 222 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -995.406966732450 -994.686150729503 0.720816002947 -995.564227401319 -0.878076671816 -995.950996109730 -0.386768708411 -995.945346504111 0.005649605619 -995.957107041668 -0.011760537557 -995.979664103238 -0.022557061570 -995.979797834473 -0.000133731234 -995.979861040236 -0.000063205764 -995.979867474561 -0.000006434325 -995.980391444061 -0.000523969500 -995.980391121176 0.000000322885 -995.980391707589 -0.000000586414 -995.980392128531 -0.000000420942 -995.980392207265 -0.000000078733 -995.980392212303 -0.000000005039 -995.980392212561 -0.000000000258 -995.980392212634 -0.000000000072 -995.980392212573 0.000000000061 -995.980392213 19 9.912884165453e+02 -5.312909331530e+03 1.832807816138e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391490. IVT= 195190 IEndB= 195190 NGot= 2818572288 MDV= 2400179439 LenX= 2400179439 LenY= 2400121398 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208170. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 3.23D+02 1.09D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.87D+02 2.30D+00. 120 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 5.45D-01 7.86D-02. 120 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 2.88D-04 3.38D-03. 72 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 8.45D-08 2.28D-05. 11 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 5.75D-12 2.83D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.88D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 565 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.193 33.124 171.024 19.393 -11.321 142.825 341.058 98.050 312.884 65.040 -35.999 280.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1938.700S 2017-08-28T23:15:39.000+02:00 -24.30428 -18.79235 -18.77888 -18.77079 -14.11133 -14.08798 -14.04896 -10.08967 -10.06473 -10.05224 -10.02572 -9.99579 -9.95026 -9.90572 -9.89910 -9.89404 -9.89050 -9.88958 -9.88824 -9.88046 -1.13689 -1.03060 -0.99703 -0.98938 -0.92828 -0.88850 -0.87152 -0.75976 -0.73770 -0.71704 -0.68784 -0.66651 -0.65715 -0.63556 -0.60065 -0.57708 -0.55938 -0.55128 -0.53815 -0.51956 -0.51308 -0.50929 -0.47876 -0.47390 -0.45771 -0.44928 -0.42891 -0.42541 -0.41522 -0.40966 -0.40502 -0.39696 -0.39409 -0.38935 -0.38453 -0.37419 -0.36754 -0.36445 -0.35178 -0.35120 -0.33361 -0.32828 -0.32035 -0.31851 -0.29988 -0.29605 -0.28362 -0.28242 -0.27972 -0.27913 -0.27530 -0.26863 -0.25987 -0.24658 -0.24519 -0.23809 -0.10912 -0.07963 -0.02755 0.00277 0.03810 0.04776 0.06544 0.07076 0.07708 0.08057 0.08622 0.08995 0.09453 0.10997 0.11552 0.11629 0.12725 0.13359 0.13705 0.14275 0.15156 0.15560 0.16082 0.16532 0.17285 0.17308 0.17775 0.18356 0.18571 0.18795 0.19261 0.19482 0.20107 0.20588 0.21388 0.22062 0.22378 0.22902 0.23677 0.23964 0.24417 0.24708 0.25735 0.26416 0.26565 0.27727 0.28172 0.28803 0.29171 0.29432 0.30243 0.30335 0.30665 0.31085 0.31775 0.32314 0.33134 0.34153 0.35313 0.35751 0.36673 0.36754 0.37384 0.37783 0.38576 0.40774 0.41370 0.41615 0.43150 0.43939 0.45225 0.46459 0.47118 0.47770 0.48528 0.48926 0.49232 0.50113 0.51181 0.51392 0.52655 0.54803 0.55795 0.55903 0.59180 0.60527 0.62336 0.66032 0.66720 0.68844 0.70205 0.73173 0.73258 0.75004 0.75590 0.77753 0.78478 0.79511 0.80476 0.82408 0.83921 0.85112 0.87321 0.89481 0.91037 0.91525 0.93298 0.93701 0.95864 0.96156 0.96728 0.97810 0.98366 0.99251 1.00630 1.01193 1.01732 1.02873 1.06020 1.08307 1.08530 1.09450 1.10007 1.11375 1.12522 1.13828 1.15372 1.15967 1.16683 1.17612 1.19316 1.21807 1.24787 1.27256 1.31250 1.34818 1.39021 1.39798 1.47838 1.51722 1.60689 1.67603 1.71048 1.92024 22.24825 22.33740 22.37377 22.47506 22.48807 22.53984 22.57761 22.61152 22.62407 22.63922 22.66017 22.67592 22.68492 31.40891 31.42976 31.48700 41.49207 41.52513 41.53601 52.96344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 F O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.156490 -0.274165 -0.291801 -0.205357 -0.384043 -0.285737 -0.410737 -0.369406 -0.375310 -0.372749 -0.375087 -0.351660 -0.406090 -0.356628 -0.695035 0.348294 0.258997 -0.146239 0.180551 0.121735 0.195323 0.189706 0.206667 0.188582 0.191351 0.188865 0.208067 0.230863 0.187519 0.189039 0.218372 0.252100 0.194819 0.195742 0.375346 0.216136 0.210257 0.209653 0.322729 0.375826 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F O O O N N N C C C C C C C C C C C C C -0.156490 -0.274165 -0.291801 -0.205357 -0.008697 -0.285737 -0.034911 0.015622 0.019938 0.007467 0.063843 0.024898 0.064381 0.033933 -0.058990 0.348294 0.258997 0.176489 0.180551 0.121735 0.00000 1.69043371e+00 6.89583655e-01 7.51583046e-01 2.18193370e+02 3.31244449e+01 1.71023681e+02 1.93927066e+01 -1.13210149e+01 1.42824553e+02 -5.7624 -0.0005 0.0001 0.0006 4.6610 9.8013 15.2403 20.3229 43.0151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2845 19.8145 43.0085 55.5713 60.8885 71.9116 77.9624 101.4469 109.9001 141.0866 147.0983 152.5190 163.6003 197.3214 204.6076 229.8619 231.7270 269.1683 300.6789 308.2896 333.4035 369.1281 386.6147 395.2293 410.4202 431.5710 458.1856 474.1039 523.3608 588.2168 652.2440 675.2050 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