Gaussian 09 GINC-KIMIK2020 CBGUSER 000293403 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.12831919999985 0 1 AuxInfo=1/0/N:20,21,17,12,13,16,10,11,9,15,14,18,19,1,2,3,4,5,6,8,7/E:(1,2)(12,13)(14,15,16,17,18,19)/CRV:10.3,20.1/rA:39FFFFFFOO1CCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s10;s11s12;s7s9;s8s9s11;s11;s10;s1s2s3s14;s4s5s6s14;s16;s16;s9;s10;s11;s12;s12;s13;s13;s16;s17;s17;s17;s20;s20;s20;s21;s21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19278.inp" -scrdir="/scratch/" chk=000293403.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000293403 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 19 19 19 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 1 1 1 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 7 7 8 9 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 20 20 20 21 21 21 18 18 18 19 19 19 14 39 15 10 14 15 22 12 17 23 13 15 16 24 13 25 26 27 28 18 19 20 21 29 30 31 32 33 34 35 36 37 38 1.3367 1.3356 1.3431 1.3364 1.3431 1.3385 1.4119 0.9924 1.2067 1.5557 1.5393 1.5532 1.1272 1.5392 1.5333 1.1161 1.5414 1.5174 1.5519 1.124 1.5314 1.112 1.1063 1.1072 1.108 1.5757 1.5735 1.5339 1.5331 1.1193 1.0972 1.0965 1.0964 1.0953 1.0947 1.0966 1.0937 1.0956 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 14 10 10 10 14 14 15 9 9 9 12 12 17 13 13 13 15 15 16 10 10 10 13 13 25 11 11 11 12 12 27 7 7 7 9 9 18 8 8 9 11 11 11 20 20 21 10 10 10 30 30 31 1 1 1 2 2 3 4 4 4 5 5 6 16 16 16 33 33 34 16 16 16 36 36 37 7 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 39 14 15 22 15 22 22 12 17 23 17 23 23 15 16 24 16 24 24 13 25 26 25 26 26 12 27 28 27 28 28 9 18 19 18 19 19 9 11 11 20 21 29 21 29 29 30 31 32 31 32 32 2 3 14 3 14 14 5 6 14 6 14 14 33 34 35 34 35 35 36 37 38 37 38 38 113.1188 115.4532 107.0452 107.2556 113.064 107.3865 106.1062 111.1309 109.3512 109.5492 111.8607 107.8536 106.9785 107.2217 112.374 108.3936 112.1535 107.9787 108.5693 112.9398 108.8586 109.6754 109.3565 109.8068 105.9596 111.151 110.1337 109.5397 110.5751 109.4829 105.8141 107.7983 108.3652 107.6678 111.4393 113.2357 108.1672 117.9564 125.5583 116.3918 111.1017 110.7692 108.064 109.7421 108.8043 108.279 112.5222 111.0387 111.7907 106.9998 107.0638 107.1214 105.3066 103.9505 113.3904 104.4193 115.436 113.2131 104.1181 105.2509 116.0916 103.6276 113.7287 112.7944 111.773 112.076 110.8015 107.7823 107.1023 107.0475 112.3228 111.1362 111.1926 107.3106 107.9709 106.644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 39 39 39 14 14 14 15 15 15 22 22 22 10 10 10 15 15 15 22 22 22 10 10 14 14 22 22 9 9 9 17 17 17 23 23 23 9 9 9 12 12 12 23 23 23 15 15 15 16 16 16 24 24 24 13 13 16 16 24 24 13 13 13 15 15 15 24 24 24 10 10 10 25 25 25 26 26 26 7 7 7 9 9 9 19 19 19 7 7 7 9 9 9 18 18 18 11 11 11 21 21 21 29 29 29 11 11 11 20 20 20 29 29 29 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 9 18 19 12 17 23 12 17 23 12 17 23 7 18 19 7 18 19 7 18 19 8 11 8 11 8 11 13 25 26 13 25 26 13 25 26 30 31 32 30 31 32 30 31 32 12 27 28 12 27 28 12 27 28 8 9 8 9 8 9 20 21 29 20 21 29 20 21 29 11 27 28 11 27 28 11 27 28 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -178.5032 -57.7682 59.0095 74.2841 -161.741 -44.7959 -52.5669 71.408 -171.6469 -166.087 -42.1121 74.833 -62.0631 179.1485 56.9311 61.6824 -57.1059 -179.3234 178.3799 59.5916 -62.6259 -119.2685 57.4114 112.4797 -70.8403 -4.9715 171.7085 55.8528 -65.808 178.6795 -66.6832 171.656 56.1435 175.9437 54.2829 -61.2296 -57.7062 -177.6143 62.8169 65.8387 -54.0694 -173.6381 -176.2639 63.8281 -55.7407 55.4051 -67.4957 176.5215 179.083 56.1822 -59.8006 -60.9301 176.1691 60.1862 117.7397 -58.6551 -6.0734 177.5318 -125.6513 57.9539 55.8585 178.1063 -63.4349 176.7418 -61.0105 57.4483 -64.0264 58.2214 176.6802 -57.0923 65.5542 -178.242 64.2872 -173.0663 -56.8624 -179.8458 -57.1993 59.0045 -47.1372 -168.7524 70.9822 71.3119 -50.3033 -170.5687 -163.5927 74.7921 -45.4733 154.8563 -84.3504 33.2884 35.7869 156.5802 -85.781 -88.2369 32.5564 150.1952 57.7603 -63.3625 177.1331 -65.0814 173.7958 54.2914 176.6099 55.4871 -64.0173 -58.4707 -178.7085 62.6552 64.5673 -55.6704 -174.3068 -176.799 62.9632 -55.6731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11964 LenP2D= 38728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.16D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00305 0.00320 0.00326 0.00398 0.00494 0.00512 0.00575 0.00596 0.00685 0.01047 0.01802 0.02531 0.03390 0.03563 0.03696 0.04031 0.04153 0.04402 0.04522 0.04708 0.04765 0.04825 0.04938 0.05200 0.05309 0.05325 0.05359 0.05445 0.05583 0.05588 0.05597 0.05739 0.06239 0.06600 0.06930 0.07728 0.07873 0.08160 0.08218 0.08285 0.08406 0.08731 0.09431 0.09990 0.11985 0.13134 0.15729 0.15821 0.15930 0.15989 0.15998 0.16000 0.16001 0.16002 0.16008 0.16053 0.16074 0.16551 0.16770 0.17183 0.18675 0.19539 0.21446 0.22602 0.23849 0.24319 0.24767 0.25031 0.25273 0.25526 0.25795 0.26711 0.27371 0.27502 0.27712 0.28715 0.29036 0.29116 0.29226 0.29862 0.30277 0.30888 0.31163 0.31623 0.31981 0.32572 0.32811 0.32886 0.33009 0.33540 0.33802 0.34036 0.34051 0.34072 0.34081 0.34155 0.34206 0.34271 0.34367 0.34473 0.38268 0.43620 0.45268 0.46810 0.49178 0.55436 0.56841 0.57820 0.58058 0.98032 RFO step: Lambda=-7.69455943D-08. 1 2 0.00029494 0.00000005 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.64808 2.65223 2.68467 2.65651 2.67537 2.66030 2.73553 1.87984 2.37783 2.98526 2.95415 2.94194 2.09278 2.93259 2.92778 2.08651 2.96724 2.88807 2.93835 2.09484 2.92124 2.08770 2.09267 2.09426 2.08669 2.97738 2.98975 2.92476 2.92794 2.09519 2.08621 2.08833 2.08873 2.09362 2.08727 2.08923 2.09342 2.08914 2.08332 1.93079 2.01860 1.85035 1.87979 2.02606 1.83666 1.83997 1.93730 1.90275 1.90655 1.96462 1.88815 1.86228 1.84594 1.99315 1.85920 1.96536 1.88186 1.91199 1.97904 1.90509 1.89434 1.90227 1.91019 1.86982 1.96044 1.90061 1.89411 1.93625 1.90451 1.86502 1.94606 1.88385 1.89633 1.92338 1.92346 1.88933 2.06771 2.15299 2.04875 1.95445 1.93112 1.87888 1.91784 1.89733 1.88208 1.96794 1.91720 1.93593 1.88410 1.87344 1.88232 1.88096 1.84359 1.95059 1.88004 1.96895 1.93378 1.86589 1.87485 1.97651 1.84190 1.95869 1.93849 1.93930 1.96460 1.91950 1.88637 1.87681 1.87395 1.93229 1.92807 1.94696 1.87972 1.89268 1.88197 -3.05713 -0.94226 1.10281 1.34126 -2.76818 -0.73929 -0.93107 1.24267 -3.01163 -2.89391 -0.72017 1.30872 -1.14854 3.04297 0.95892 1.03607 -1.05561 -3.13966 3.06268 0.97100 -1.11305 -1.91641 1.05389 2.09874 -1.21415 0.07399 3.04429 0.95488 -1.16931 3.08147 -1.18339 2.97560 0.94320 3.04645 0.92225 -1.11015 -1.01311 -3.11528 1.08863 1.14449 -0.95768 -3.03696 -3.07012 1.11090 -0.96838 0.93571 -1.21614 3.04290 3.10667 0.95482 -1.06932 -1.06356 3.06777 1.04363 1.91604 -1.04519 -0.27218 3.04978 -2.38353 0.93843 0.86649 3.01254 -1.21806 2.97222 -1.16492 0.88767 -1.21694 0.92911 2.98170 -0.96088 1.17087 -3.06208 1.16489 -2.98654 -0.93630 -3.07861 -0.94685 1.10339 -1.26028 2.90007 0.79068 0.86864 -1.25418 2.91961 2.97332 0.85049 -1.25891 2.82168 -1.34686 0.71029 0.68467 2.79932 -1.42672 -1.41995 0.69470 2.75185 0.97314 -1.14535 3.04916 -1.18041 2.98429 0.89561 3.04682 0.92833 -1.16035 -1.08976 3.11272 1.01968 1.07739 -1.00331 -3.09635 -3.14039 1.06209 -1.03095 0.00005 -0.00008 0.00002 0.00008 -0.00005 -0.00004 0.00004 -0.00001 -0.00004 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00005 0.00000 0.00005 -0.00003 -0.00003 -0.00003 0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00019 -0.00007 -0.00006 -0.00005 -0.00011 -0.00012 -0.00004 -0.00010 -0.00011 0.00008 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00004 -0.00010 -0.00009 -0.00008 -0.00002 -0.00002 -0.00004 0.00008 0.00008 0.00006 0.00003 0.00004 0.00001 0.00011 0.00010 0.00002 0.00002 0.00008 0.00008 -0.00007 0.00001 -0.00007 0.00007 0.00015 0.00006 -0.00002 0.00006 -0.00003 0.00006 0.00009 0.00006 0.00012 0.00015 0.00012 0.00012 0.00015 0.00012 0.00003 0.00010 -0.00004 -0.00013 -0.00006 -0.00019 -0.00010 -0.00003 -0.00016 -0.00027 -0.00033 -0.00024 -0.00014 -0.00020 -0.00012 -0.00014 -0.00020 -0.00011 0.00018 0.00020 0.00021 0.00016 0.00019 0.00019 0.00018 0.00020 0.00021 -0.00016 -0.00022 -0.00020 -0.00011 -0.00016 -0.00015 -0.00010 -0.00015 -0.00013 2.64816 2.65208 2.68474 2.65666 2.67529 2.66022 2.73561 1.87982 2.37779 2.98520 2.95429 2.94195 2.09277 2.93257 2.92778 2.08650 2.96714 2.88810 2.93840 2.09484 2.92121 2.08768 2.09268 2.09428 2.08671 2.97728 2.98990 2.92470 2.92795 2.09517 2.08622 2.08833 2.08872 2.09362 2.08728 2.08923 2.09342 2.08913 2.08334 1.93074 2.01864 1.85039 1.87987 2.02602 1.83661 1.83990 1.93736 1.90275 1.90665 1.96454 1.88811 1.86224 1.84603 1.99316 1.85917 1.96539 1.88179 1.91197 1.97901 1.90512 1.89433 1.90231 1.91016 1.86982 1.96047 1.90064 1.89412 1.93621 1.90448 1.86503 1.94590 1.88394 1.89641 1.92336 1.92350 1.88931 2.06767 2.15306 2.04871 1.95448 1.93108 1.87887 1.91791 1.89733 1.88203 1.96794 1.91721 1.93589 1.88409 1.87347 1.88232 1.88073 1.84352 1.95074 1.88013 1.96911 1.93365 1.86578 1.87474 1.97659 1.84191 1.95872 1.93857 1.93932 1.96452 1.91949 1.88638 1.87682 1.87400 1.93232 1.92811 1.94692 1.87973 1.89266 1.88196 -3.05668 -0.94187 1.10325 1.34130 -2.76821 -0.73931 -0.93104 1.24264 -3.01165 -2.89385 -0.72017 1.30873 -1.14889 3.04262 0.95858 1.03577 -1.05591 -3.13995 3.06223 0.97056 -1.11348 -1.91656 1.05376 2.09854 -1.21433 0.07392 3.04423 0.95483 -1.16942 3.08136 -1.18343 2.97550 0.94309 3.04653 0.92228 -1.11013 -1.01312 -3.11528 1.08864 1.14451 -0.95766 -3.03692 -3.07022 1.11080 -0.96846 0.93569 -1.21616 3.04287 3.10675 0.95490 -1.06926 -1.06353 3.06780 1.04364 1.91614 -1.04508 -0.27216 3.04980 -2.38345 0.93851 0.86642 3.01255 -1.21814 2.97229 -1.16478 0.88773 -1.21695 0.92917 2.98167 -0.96082 1.17096 -3.06201 1.16501 -2.98640 -0.93618 -3.07848 -0.94670 1.10351 -1.26026 2.90017 0.79064 0.86852 -1.25424 2.91941 2.97322 0.85046 -1.25907 2.82141 -1.34718 0.71005 0.68453 2.79912 -1.42684 -1.42009 0.69450 2.75173 0.97332 -1.14515 3.04937 -1.18024 2.98448 0.89580 3.04700 0.92853 -1.16014 -1.08993 3.11250 1.01948 1.07728 -1.00348 -3.09650 -3.14049 1.06194 -1.03108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000014 0.001567 0.000295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.842426e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 7 7 8 9 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 20 20 20 21 21 21 18 18 18 19 19 19 14 39 15 10 14 15 22 12 17 23 13 15 16 24 13 25 26 27 28 18 19 20 21 29 30 31 32 33 34 35 36 37 38 1.4013 1.4035 1.4207 1.4058 1.4157 1.4078 1.4476 0.9948 1.2583 1.5797 1.5633 1.5568 1.1075 1.5519 1.5493 1.1041 1.5702 1.5283 1.5549 1.1085 1.5459 1.1048 1.1074 1.1082 1.1042 1.5756 1.5821 1.5477 1.5494 1.1087 1.104 1.1051 1.1053 1.1079 1.1045 1.1056 1.1078 1.1055 1.1024 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 14 10 10 10 14 14 15 9 9 9 12 12 17 13 13 13 15 15 16 10 10 10 13 13 25 11 11 11 12 12 27 7 7 7 9 9 18 8 8 9 11 11 11 20 20 21 10 10 10 30 30 31 1 1 1 2 2 3 4 4 4 5 5 6 16 16 16 33 33 34 16 16 16 36 36 37 7 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 39 14 15 22 15 22 22 12 17 23 17 23 23 15 16 24 16 24 24 13 25 26 25 26 26 12 27 28 27 28 28 9 18 19 18 19 19 9 11 11 20 21 29 21 29 29 30 31 32 31 32 32 2 3 14 3 14 14 5 6 14 6 14 14 33 34 35 34 35 35 36 37 38 37 38 38 110.6258 115.6575 106.0172 107.704 116.0847 105.2327 105.4228 110.9988 109.0193 109.2375 112.5646 108.1829 106.701 105.7645 114.1994 106.5241 112.6068 107.8228 109.5491 113.3904 109.1535 108.538 108.9918 109.4457 107.1326 112.325 108.8971 108.5247 110.9389 109.1205 106.8578 111.5011 107.9366 108.6518 110.2014 110.2061 108.2509 118.4708 123.3571 117.3849 111.9818 110.6453 107.6521 109.8843 108.7089 107.8351 112.7546 109.8477 110.9207 107.951 107.3399 107.8489 107.7711 105.6298 111.7607 107.7184 112.8123 110.7976 106.9078 107.4208 113.2457 105.533 112.2244 111.0675 111.1137 112.5635 109.9791 108.0809 107.533 107.3696 110.712 110.4703 111.5526 107.7001 108.4426 107.8289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 39 39 39 14 14 14 15 15 15 22 22 22 10 10 10 15 15 15 22 22 22 10 10 14 14 22 22 9 9 9 17 17 17 23 23 23 9 9 9 12 12 12 23 23 23 15 15 15 16 16 16 24 24 24 13 13 16 16 24 24 13 13 13 15 15 15 24 24 24 10 10 10 25 25 25 26 26 26 7 7 7 9 9 9 19 19 19 7 7 7 9 9 9 18 18 18 11 11 11 21 21 21 29 29 29 11 11 11 20 20 20 29 29 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 9 18 19 12 17 23 12 17 23 12 17 23 7 18 19 7 18 19 7 18 19 8 11 8 11 8 11 13 25 26 13 25 26 13 25 26 30 31 32 30 31 32 30 31 32 12 27 28 12 27 28 12 27 28 8 9 8 9 8 9 20 21 29 20 21 29 20 21 29 11 27 28 11 27 28 11 27 28 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -175.1604 -53.9873 63.1862 76.8488 -158.6052 -42.3583 -53.3465 71.1995 -172.5535 -165.8087 -41.2627 74.9843 -65.8063 174.3493 54.9418 59.3625 -60.4818 -179.8893 175.4787 55.6344 -63.7731 -109.8021 60.3836 120.2489 -69.5654 4.2392 174.4249 54.7108 -66.9967 176.5554 -67.8033 170.4892 54.0413 174.5486 52.8411 -63.6068 -58.0468 -178.4924 62.3738 65.5745 -54.8711 -174.0049 -175.9048 63.6496 -55.4842 53.6124 -69.6799 174.3456 177.9993 54.707 -61.2675 -60.9378 175.77 59.7955 109.7807 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.12831919999985 AuxInfo=1/0/N:20,21,17,12,13,16,10,11,9,15,14,18,19,1,2,3,4,5,6,8,7/E:(1,2)(12,13)(14,15,16,17,18,19)/CRV:10.3,20.1/rA:39FFFFFFOO1CCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s10;s11s12;s7s9;s8s9s11;s11;s10;s1s2s3s14;s4s5s6s14;s16;s16;s9;s10;s11;s12;s12;s13;s13;s16;s17;s17;s17;s20;s20;s20;s21;s21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.124369 0.000000 2.110936 2.116808 0.000000 4.520586 3.291222 3.645804 0.000000 3.947168 3.274125 2.315933 2.113211 0.000000 4.726772 4.419495 3.865347 2.125743 2.107807 0.000000 2.751803 3.626270 2.956844 3.588889 3.075693 2.628732 0.000000 3.169027 3.426455 4.800677 4.960046 5.682878 5.578186 4.014394 0.000000 3.091054 2.941842 3.765873 2.889869 3.756195 3.248488 2.385625 2.371889 0.000000 4.531286 4.426771 5.044778 3.285245 4.465885 3.181841 2.996215 3.395373 1.555667 0.000000 3.413618 4.595563 4.981829 5.378316 5.657531 5.014675 2.906500 2.426601 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13095 0.86124 1.02954 0.89643 1.21997 1.31719 1.40976 0.33906 0.42177 0.48406 1.13096 0.86124 1.03077 0.89198 1.38998 1.39414 1.16181 0.47037 0.47111 0.30603 1.13095 0.86125 1.02946 0.89410 1.28776 1.34131 1.31944 0.39261 0.43360 0.42544 1.13095 0.86126 1.02981 0.89324 1.35156 1.37783 1.21788 0.44059 0.46342 0.34542 1.13096 0.86125 1.03010 0.89347 1.25999 1.32087 1.36717 0.38280 0.40483 0.46245 1.13095 0.86125 1.02989 0.89080 1.41908 1.22985 1.29818 0.48349 0.35863 0.41254 1.13229 0.85940 0.93868 0.93693 1.20389 1.29152 0.97016 0.42807 0.47964 0.20028 1.13244 0.85917 0.97444 0.84380 1.31156 0.99155 1.10428 0.39233 0.29542 0.22521 1.17428 0.81384 0.71312 0.70344 0.86710 0.88370 0.89374 0.06994 0.04249 0.10950 1.17431 0.81403 0.72006 0.59918 0.91379 0.82540 0.87918 0.12857 0.03824 -0.00190 1.17428 0.81395 0.72251 0.58666 0.87942 0.87269 0.89436 0.01864 0.03297 0.10738 1.17425 0.81416 0.71851 0.65452 0.86253 0.91440 0.89607 0.07500 0.18632 0.15602 1.17426 0.81415 0.72085 0.64621 0.89227 0.84973 0.92787 0.13437 0.07359 0.25989 1.17439 0.81382 0.73729 0.59383 0.85812 0.87592 0.80636 0.10534 0.09725 -0.00550 1.17459 0.81358 0.78734 0.40956 0.89719 0.71361 0.86399 0.05598 0.13973 0.07459 1.17432 0.81413 0.72227 0.55635 0.85204 0.87011 0.89357 0.06422 0.02273 0.06594 1.17420 0.81427 0.72342 0.70928 0.92621 0.91876 0.88397 0.23129 0.22335 0.16350 1.17462 0.81376 0.82144 0.22375 0.72518 0.92425 0.72957 0.08126 0.09611 0.09821 1.17463 0.81375 0.82199 0.22781 0.89717 0.75497 0.72471 0.09992 0.08930 0.10383 1.17422 0.81427 0.72501 0.69767 0.90472 0.92443 0.89312 0.20905 0.23590 0.17833 1.17421 0.81427 0.72340 0.70175 0.92851 0.86443 0.93384 0.22377 0.13728 0.25424 0.49859 0.20800 0.51548 0.24266 0.50038 0.21922 0.50919 0.24656 0.51475 0.27524 0.51497 0.26185 0.51463 0.25541 0.51133 0.27651 0.51562 0.24123 0.51358 0.25858 0.51386 0.25691 0.51529 0.27555 0.51840 0.25626 0.51441 0.26230 0.51578 0.28063 0.51553 0.27580 0.51113 0.22197 0.47499 0.14201 1.0995 -2.5067 -2.5716 3.7557 -129.2063 -124.9014 -122.9690 -2.1499 -2.2088 -5.7145 -3.5141 0.7908 2.7233 -2.1499 -2.2088 -5.7145 -33.2027 4.1339 -8.7191 -13.3481 4.5912 6.4150 -34.9130 6.5009 9.3920 -0.4343 -3966.7927 -1874.9751 -835.3386 10.4329 -15.5123 -7.1131 56.7852 -12.1303 28.6520 -980.8501 -816.5998 -463.0094 17.7161 -9.6242 -13.1719 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 0 302.12831919999985 AuxInfo=1/0/N:20,21,17,12,13,16,10,11,9,15,14,18,19,1,2,3,4,5,6,8,7/E:(1,2)(12,13)(14,15,16,17,18,19)/CRV:10.3,20.1/rA:39FFFFFFOO1CCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s10;s11s12;s7s9;s8s9s11;s11;s10;s1s2s3s14;s4s5s6s14;s16;s16;s9;s10;s11;s12;s12;s13;s13;s16;s17;s17;s17;s20;s20;s20;s21;s21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265837 0.000000 2.248260 2.280736 0.000000 4.376849 2.899425 3.983319 0.000000 4.170458 2.964392 2.656315 2.266747 0.000000 4.906617 4.260689 4.138785 2.267810 2.248017 0.000000 2.991862 3.689501 2.732624 3.697608 3.075654 2.717164 0.000000 3.005389 4.064694 4.999247 4.924769 5.904888 5.616927 4.246361 0.000000 2.884874 3.117276 3.818511 2.837356 3.815063 3.198674 2.489607 2.423766 0.000000 4.420501 4.530251 5.119318 3.235471 4.499602 3.044196 3.160085 3.374653 1.579732 0.000000 3.446059 5.018930 4.899935 5.399202 5.790948 5.035040 3.083173 2.456381 2.635931 3.062210 0.000000 4.938877 5.575657 5.616163 4.511748 5.258280 3.591067 3.120588 3.953275 2.580857 1.551859 2.588288 0.000000 4.783270 5.964216 5.939857 5.575916 6.223559 4.899891 3.619365 3.386521 3.038479 2.588951 1.570194 1.545854 0.000000 2.466392 2.483327 2.467839 2.496963 2.490339 2.467008 1.447581 3.584409 1.563270 2.660442 3.341870 3.326720 3.939911 0.000000 2.696283 3.850332 4.359817 4.348511 5.105741 4.605407 3.093379 1.258294 1.556810 2.505276 1.528301 2.886354 2.470860 2.647201 0.000000 4.079728 5.985298 5.839437 6.802192 7.146741 6.569454 4.419795 2.863457 4.000085 4.507048 1.554906 3.990093 2.623899 4.703336 2.565230 0.000000 5.297057 5.291380 6.330112 4.004476 5.722948 4.358411 4.637627 3.406319 2.547773 1.549314 3.794439 2.579503 3.184993 3.949759 3.048453 4.945293 0.000000 1.401305 1.403499 1.420668 3.200814 2.785840 3.776999 2.445951 3.699143 2.574351 4.024468 3.997676 4.736052 5.023147 1.575563 3.146221 5.010085 5.073512 0.000000 3.810246 2.864643 3.070805 1.405766 1.415743 1.407768 2.462412 4.864334 2.579807 3.099718 4.759554 3.983289 5.019823 1.582110 4.014903 6.204159 4.318046 2.558672 0.000000 5.388774 7.345134 6.892503 7.960153 8.145979 7.361313 5.183063 4.366430 5.205390 5.419038 2.571917 4.493713 3.027493 5.788856 3.930642 1.547716 5.908004 6.243067 7.226233 0.000000 3.495195 5.661194 5.349885 7.113622 7.169057 7.070792 4.646437 3.189193 4.508570 5.430607 2.552887 5.138445 3.975697 4.884680 3.115520 1.549401 5.982036 4.703733 6.465129 2.535214 0.000000 3.074311 2.706152 4.067361 2.506695 3.933621 3.642037 3.393000 2.452788 1.107450 2.187699 3.519859 3.505644 3.958227 2.140092 2.137080 4.702071 2.607396 2.701179 2.776212 6.037163 5.075966 0.000000 4.947524 4.632711 5.200040 2.666354 4.005941 2.268692 3.331975 4.336450 2.205462 1.104134 4.035410 2.167199 3.518133 2.787103 3.471459 5.534824 2.145387 4.247857 2.622199 6.391599 6.386913 2.613366 0.000000 3.177640 4.831546 4.235192 5.297000 5.255349 4.639586 2.307515 3.221826 2.824093 3.379702 1.108543 2.795009 2.164373 2.971855 2.145149 2.190921 4.453210 3.606397 4.403590 2.896184 2.737107 3.822167 4.155182 0.000000 4.844614 5.499213 5.134298 4.466323 4.740725 3.077282 2.452858 4.538847 2.865971 2.180316 2.874358 1.104762 2.172950 3.055073 3.333050 4.318940 3.517880 4.504833 3.634994 4.702587 5.285539 3.893797 2.443263 2.632874 0.000000 6.033001 6.537779 6.641014 5.116667 6.006657 4.079392 4.102957 4.827208 3.531264 2.174242 3.540140 1.107392 2.180777 4.309827 3.875733 4.795795 2.761774 5.775650 4.716645 5.095152 6.075120 4.325972 2.505841 3.810561 1.779777 0.000000 5.363950 6.469969 6.750384 6.044032 6.996223 5.643189 4.593437 3.327484 3.491071 2.914674 2.195644 2.200529 1.108235 4.679427 2.772631 2.824786 2.931255 5.693128 5.712704 3.254616 4.293332 4.196406 3.912380 3.080378 3.097692 2.497510 0.000000 5.489819 6.832078 6.509037 6.452618 6.863042 5.469950 4.056491 4.348349 4.019934 3.528250 2.187821 2.174221 1.104227 4.688488 3.432562 2.868001 4.183634 5.765944 5.748456 2.674792 4.239476 5.001841 4.323697 2.471273 2.455053 2.525529 1.776870 0.000000 4.561712 6.289972 6.509713 7.048654 7.698149 7.065524 5.176216 2.589176 4.226112 4.641695 2.166227 4.308012 2.923518 5.213060 2.714484 1.108725 4.722071 5.511267 6.656776 2.173830 2.163839 4.740266 5.731679 3.082787 4.871533 5.002839 2.692892 3.333448 0.000000 5.201072 5.531588 6.587215 4.782059 6.395825 5.210877 4.975314 2.783808 2.804165 2.223115 3.418726 2.915080 2.946310 4.345077 2.709484 4.289139 1.103973 5.271155 5.023224 5.294050 5.364502 2.864370 3.092464 4.289857 3.939569 3.194218 2.406747 3.968064 3.873948 0.000000 6.326052 6.307367 7.242089 4.693096 6.409989 4.756990 5.323841 4.410396 3.516401 2.187288 4.482613 2.787520 3.517882 4.800031 4.002878 5.601737 1.105097 6.052222 5.000022 6.352583 6.790125 3.664561 2.499759 5.126630 3.753450 2.510195 3.156622 4.345884 5.361340 1.786620 0.000000 5.422118 4.999577 6.380398 3.599411 5.602126 4.487131 5.089865 3.672612 2.812860 2.201145 4.581284 3.537155 4.203151 4.126878 3.537924 5.708274 1.105307 5.080166 4.260925 6.813510 6.571604 2.426755 2.461796 5.195357 4.351125 3.756658 3.967061 5.236836 5.433867 1.779836 1.786540 0.000000 5.381023 7.364111 6.577794 7.960407 7.859010 7.112152 4.809175 4.932270 5.359688 5.593083 2.804460 4.537091 3.269383 5.661150 4.275889 2.204132 6.335567 6.134793 7.059633 1.107895 2.857375 6.297307 6.455631 2.692383 4.482158 5.169640 3.802209 2.714777 3.103725 5.882531 6.769799 7.254280 0.000000 6.113785 7.897038 7.570836 8.153638 8.524200 7.463523 5.579781 4.714634 5.418994 5.315463 2.902757 4.246196 2.762144 6.164266 4.251867 2.219758 5.655367 6.835974 7.488163 1.104537 3.513049 6.261019 6.277179 3.383697 4.588173 4.625429 2.776145 2.231144 2.505057 5.041267 5.920762 6.643770 1.790814 0.000000 5.992447 8.057615 7.608993 8.906613 9.069562 8.408738 6.140054 4.965890 6.125347 6.434707 3.525561 5.576433 4.083563 6.709420 4.743515 2.187924 6.822495 6.994136 8.196313 1.105574 2.706386 6.879310 7.435684 3.854628 5.804888 6.160336 4.168876 3.742996 2.552457 6.109295 7.284652 7.687930 1.785418 1.780843 0.000000 3.392593 5.637266 4.882066 7.138392 6.849294 6.867097 4.253208 3.907035 4.713043 5.672397 2.827169 5.268768 4.250305 4.744471 3.549926 2.200439 6.471339 4.514692 6.304834 2.802232 1.107791 5.393997 6.522574 2.555328 5.181878 6.244261 4.805844 4.366156 3.094651 6.003872 7.266107 7.080450 2.676231 3.854704 3.047410 0.000000 4.439419 6.606334 6.321753 8.173215 8.246652 8.173389 5.737757 3.963909 5.551813 6.428732 3.517698 6.090574 4.804956 5.980592 4.097314 2.195656 6.849566 5.719615 7.560862 2.762989 1.105525 6.055993 7.420364 3.771293 6.286161 6.962848 4.976680 4.961214 2.510024 6.124960 7.623101 7.440480 3.208274 3.748459 2.469867 1.787200 0.000000 2.775101 4.858218 4.855401 6.570115 6.729378 6.854692 4.578153 2.583107 4.114713 5.258892 2.805203 5.288769 4.316415 4.507805 2.781731 2.207034 5.736325 4.087249 6.062405 3.507948 1.102443 4.476810 6.184190 3.054222 5.489680 6.283190 4.579343 4.815927 2.512983 5.134388 6.659316 6.156715 3.871032 4.382204 3.730594 1.793124 1.784345 0.000000 3.269944 3.828996 2.322512 4.034019 2.803245 2.947515 0.994766 5.069988 3.361901 4.082550 3.949503 4.043788 4.552766 2.024740 3.982671 5.161761 5.573144 2.585680 2.676395 5.848913 5.181809 4.141341 4.104649 3.049607 3.251350 4.967519 5.557275 4.880890 5.991680 5.948418 6.248234 5.953978 5.343919 6.325885 6.751984 4.617345 6.240516 5.107494 0.000000 0.4525943 0.2490490 0.2047299 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11886 LenP2D= 38380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.26D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1253.74176802723 -1253.60372961415 0.138038413077 -1254.12385974259 -0.520130128440 -1254.17439081662 -0.050531074033 -1254.25346223767 -0.079071421053 -1254.26356886091 -0.010106623238 -1254.26406809989 -0.000499238977 -1254.26409975886 -0.000031658967 -1254.26410405377 -0.000004294914 -1254.26417416198 -0.000070108208 -1254.26417505866 -0.000000896679 -1254.26417494201 0.000000116652 -1254.26417516020 -0.000000218191 -1254.26417518477 -0.000000024578 -1254.26417518524 -0.000000000462 -1254.26417518537 -0.000000000139 -1254.26417518540 -0.000000000028 -1254.26417519 17 1.250372346326e+03 -7.195235287190e+03 2.570141079621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.32557327e-01 -9.86220339e-01 -1.01173041e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 9 9 9 9 9 8 8 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 0.066853966 0.018546179 -0.013815278 -0.019359916 -0.003472823 0.068052760 -0.040706509 0.027204977 -0.048904537 -0.012286592 -0.018127884 0.068207919 -0.040331538 0.044879642 -0.027852512 0.014990759 -0.054407988 -0.043473184 0.006082241 0.004233119 -0.028380594 0.022716888 0.033591239 0.066316343 -0.009127635 -0.001658371 0.016710392 -0.011364471 -0.009026059 -0.006092332 0.010799035 0.009465969 -0.005060255 -0.003398445 -0.006696744 -0.012622597 0.002371173 -0.008523711 -0.006325157 -0.006997756 0.003880040 0.009062948 -0.026143165 -0.025284909 -0.056454000 -0.000166804 -0.000820757 0.004998658 0.001354958 -0.001146788 0.004306092 -0.000150123 -0.030509922 -0.000807170 0.025817500 0.012549442 0.007554060 0.003825310 -0.002766148 0.001636507 -0.000478404 0.005311101 0.009681220 0.005058332 0.001362084 -0.011055004 0.004149072 0.002832421 0.001275457 0.003619860 -0.005236691 0.008944745 0.003402638 -0.001881254 0.004642643 -0.000245382 -0.001340995 0.002378120 0.000738075 0.001161878 0.001257076 -0.002609950 0.000813930 0.001239342 -0.002311879 0.002048864 -0.004613871 0.004058423 0.002526101 0.001974802 0.000442520 -0.005408552 -0.002388256 -0.004452588 0.001633931 0.003799707 -0.004282163 0.002364046 -0.006483931 0.002577947 -0.005950404 -0.000850526 0.004656645 0.003375240 0.001593102 -0.003805247 0.001368695 -0.008069599 0.007002800 0.002082145 -0.000228664 -0.001119226 0.000681416 0.000307681 -0.001180350 0.000347543 -0.000462108 0.068207919 0.019599693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1254.31196288229 -1254.31197868335 -0.000015801054 -1254.31197859104 0.000000092308 -1254.31197882569 -0.000000234648 -1254.31197883087 -0.000000005180 -1254.31197883615 -0.000000005283 -1254.31197883681 -0.000000000664 -1254.31197883677 0.000000000041 -1254.31197884 8 1.248648882742e+03 -7.119722604342e+03 2.533573656897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 -24.338303 -24.338154 -24.336772 -24.336623 -24.336489 -24.335069 -18.832420 -18.765817 -10.185938 -10.185873 -10.062366 -10.000259 -9.951559 -9.930731 -9.911937 -9.907589 -9.902404 -9.901707 -9.894736 -9.882550 -9.873521 -1.229023 -1.223123 -1.150981 -1.148873 -1.147105 -1.143384 -1.011758 -0.963965 -0.799446 -0.763257 -0.732388 -0.684897 -0.679284 -0.671976 -0.631515 -0.610975 -0.609976 -0.575134 -0.570780 -0.566304 -0.554621 -0.547366 -0.541649 -0.535346 -0.523307 -0.506169 -0.484750 -0.448146 -0.436171 -0.429584 -0.425424 -0.421869 -0.418929 -0.417332 -0.410662 -0.406974 -0.398917 -0.396247 -0.393303 -0.388692 -0.386671 -0.384023 -0.378994 -0.376331 -0.375265 -0.371570 -0.365792 -0.353586 -0.347259 -0.341448 -0.340856 -0.332494 -0.321846 -0.319262 -0.308370 -0.298986 -0.294817 -0.287874 -0.284732 -0.273591 -0.270779 -0.207820 -0.079344 -0.042776 -0.020733 0.000100 0.008258 0.019064 0.033476 0.038881 0.076142 0.080530 0.089928 0.101374 0.105965 0.109789 0.117620 0.121754 0.126067 0.130945 0.132551 0.139289 0.143245 0.146062 0.150948 0.154185 0.157659 0.166524 0.173459 0.180514 0.188146 0.191126 0.195850 0.198591 0.203391 0.214885 0.218884 0.223031 0.229669 0.233341 0.242599 0.242937 0.252585 0.269533 0.274703 0.288440 0.294964 0.304752 0.307960 0.317539 0.322032 0.328428 0.333266 0.341752 0.352342 0.360587 0.372495 0.381370 0.399323 0.406359 0.411055 0.427156 0.429058 0.435743 0.446076 0.460254 0.474991 0.484889 0.489391 0.494271 0.505109 0.512062 0.524452 0.538710 0.573820 0.578422 0.588746 0.618444 0.636029 0.644705 0.662500 0.685907 0.696167 0.717647 0.735217 0.754750 0.769513 0.794209 0.808462 0.810807 0.831407 0.843425 0.855253 0.873721 0.891140 0.894586 0.906044 0.923664 0.929862 0.945436 0.956611 0.969717 0.977472 1.000499 1.007918 1.012079 1.020933 1.030241 1.046210 1.056780 1.065445 1.073137 1.090174 1.102799 1.120476 1.122807 1.128514 1.138672 1.145054 1.153676 1.162589 1.174832 1.178715 1.188309 1.208508 1.228020 1.247410 1.250780 1.288427 1.297320 1.330345 1.344796 1.356038 1.445330 1.481204 1.568731 1.750793 1.773329 1.827933 1.889118 1.904210 1.921296 2.122458 2.201133 22.232103 22.342119 22.439075 22.511236 22.562633 22.583414 22.627059 22.649517 22.653918 22.664947 22.683588 22.702027 22.708809 41.510176 41.570105 52.899655 52.918762 52.931441 52.938034 53.005538 53.046802 37.166144 37.166180 37.165856 37.166115 37.166444 37.166242 29.116547 29.116101 15.963932 15.964555 15.958677 15.954874 15.955030 15.958577 15.956012 15.957402 15.957078 15.959380 15.956312 15.956854 15.956692 3.243608 3.326812 3.842805 3.858003 3.868476 3.901391 2.534442 2.625875 1.741936 1.588857 1.436756 1.559945 2.526205 1.958071 1.763621 1.819004 1.764097 1.788366 2.041554 1.921066 2.350865 2.709459 2.372073 2.629757 1.871093 1.480176 1.370857 1.482684 1.815097 2.798940 2.523906 2.809114 3.036809 2.388805 1.904909 2.361009 2.329471 2.999180 2.788462 1.676995 2.497766 2.318453 2.569047 3.314964 2.609197 2.852026 1.979829 1.626244 1.488934 1.325309 1.306700 1.115149 1.628555 1.367305 1.363247 1.714156 1.917359 1.361998 1.357140 1.423183 1.401020 2.291304 2.141626 2.850900 3.086357 3.537443 3.692998 3.640225 3.524865 2.520102 1.178311 1.358006 1.295042 1.470475 1.243456 1.967241 1.508646 1.432524 1.356066 1.565908 2.377299 1.524681 1.355834 1.299439 1.655095 1.661658 1.398421 1.563351 1.315052 1.420703 1.426422 1.306621 1.377280 1.772912 1.297310 1.493711 1.465180 1.635421 1.548024 1.632448 1.482642 1.705325 1.542925 1.672972 1.509265 1.617265 1.661482 1.673257 1.652836 1.721958 1.752249 1.805127 1.974073 1.863268 1.805460 1.791259 1.484084 1.870742 2.196832 2.252144 2.240290 2.221022 2.182548 2.202651 1.998226 2.479978 2.315361 2.047686 2.225929 2.465680 2.244288 2.606154 1.980446 2.265684 2.210311 2.142085 2.126838 2.351723 2.368324 2.369084 2.284431 2.812377 2.522474 2.823312 2.775269 2.843566 2.925964 3.048262 2.944912 2.447807 2.951601 2.992182 3.059655 2.947115 3.112856 3.002598 3.013476 3.018338 2.954194 3.276147 3.087189 3.100137 3.105256 3.143350 3.067774 3.131303 3.196212 3.370807 3.116675 3.011403 2.941612 3.156202 3.076541 2.824161 2.783774 3.092834 3.008501 3.101929 2.883995 2.998958 3.064684 3.039239 3.075028 3.004301 2.838331 3.322760 3.320281 3.254672 2.994463 3.092231 2.964188 2.974150 2.955376 3.119614 3.131014 3.185312 5.276929 5.290351 6.351706 6.407984 6.354706 6.445475 6.421372 6.567948 57.394349 57.390685 57.415868 57.404361 57.410505 57.402119 57.406650 57.393225 57.384542 57.399345 57.388950 57.390401 57.387026 105.843872 105.840494 135.437879 135.433936 135.434467 135.431715 135.435085 135.428914 1.248648882742D+03 PT5236.200S 2018-04-23T22:11:23.000+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 F F F F F F O O 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 -0.109997 -0.108389 -0.115942 -0.111962 -0.113883 -0.114669 -0.440870 -0.130213 -0.271156 -0.090872 -0.102860 -0.451782 -0.493205 -0.056818 0.069829 -0.035701 -0.768257 0.311858 0.291917 -0.756725 -0.755698 0.293406 0.241860 0.280403 0.244251 0.210014 0.223176 0.229961 0.212161 0.243147 0.227849 0.229234 0.209156 0.225335 0.223289 0.203583 0.208669 0.266902 0.383001 0.00000 -24.33507 -18.83242 -18.76582 -10.18594 -10.18587 -10.06237 -10.00026 -9.95156 -9.93073 -9.91194 -9.90759 -9.90240 -9.90171 -9.89474 -9.88255 -9.87352 -1.22902 -1.22312 -1.15098 -1.14887 -1.14711 -1.14338 -1.01176 -0.96396 -0.79945 -0.76326 -0.73239 -0.68490 -0.67928 -0.67198 -0.63152 -0.61097 -0.60998 -0.57513 -0.57078 -0.56630 -0.55462 -0.54737 -0.54165 -0.53535 -0.52331 -0.50617 -0.48475 -0.44815 -0.43617 -0.42958 -0.42542 -0.42187 -0.41893 -0.41733 -0.41066 -0.40697 -0.39892 -0.39625 -0.39330 -0.38869 -0.38667 -0.38402 -0.37899 -0.37633 -0.37526 -0.37157 -0.36579 -0.35359 -0.34726 -0.34145 -0.34086 -0.33249 -0.32185 -0.31926 -0.30837 -0.29899 -0.29482 -0.28787 -0.28473 -0.27359 -0.27078 -0.20782 -0.07934 -0.04278 -0.02073 0.00010 0.00826 0.01906 0.03348 0.03888 0.07614 0.08053 0.08993 0.10137 0.10596 0.10979 0.11762 0.12175 0.12607 0.13095 0.13255 0.13929 0.14324 0.14606 0.15095 0.15419 0.15766 0.16652 0.17346 0.18051 0.18815 0.19113 0.19585 0.19859 0.20339 0.21488 0.21888 0.22303 0.22967 0.23334 0.24260 0.24294 0.25259 0.26953 0.27470 0.28844 0.29496 0.30475 0.30796 0.31754 0.32203 0.32843 0.33327 0.34175 0.35234 0.36059 0.37250 0.38137 0.39932 0.40636 0.41106 0.42716 0.42906 0.43574 0.44608 0.46025 0.47499 0.48489 0.48939 0.49427 0.50511 0.51206 0.52445 0.53871 0.57382 0.57842 0.58875 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1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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1.16637 1.34475 1.39787 0.34815 0.44913 0.48119 1.13104 0.86119 1.03410 0.90773 1.29700 1.41206 1.19824 0.42816 0.48796 0.37254 1.13103 0.86121 1.03189 0.91037 1.36112 1.32055 1.22560 0.46767 0.44249 0.40161 1.13103 0.86120 1.03275 0.91090 1.37599 1.38242 1.14993 0.46367 0.47681 0.34844 1.13104 0.86120 1.03304 0.90904 1.24921 1.30420 1.35425 0.39888 0.43200 0.46836 1.13104 0.86120 1.03288 0.90910 1.41838 1.18970 1.30036 0.48994 0.36777 0.43616 1.13234 0.85937 0.94273 0.94212 1.19864 1.27863 0.96437 0.42730 0.46626 0.22337 1.13254 0.85910 0.97673 0.86887 1.30773 0.96953 1.09043 0.40631 0.32654 0.23794 1.17431 0.81383 0.71316 0.71899 0.86169 0.87628 0.89318 0.05843 0.06467 0.08711 1.17435 0.81402 0.72053 0.61233 0.91930 0.80930 0.87432 0.12598 0.04492 0.00950 1.17431 0.81396 0.72329 0.59875 0.87837 0.86202 0.89352 0.03163 0.03180 0.10621 1.17427 0.81417 0.71942 0.65616 0.85786 0.91186 0.89504 0.07889 0.18523 0.15297 1.17430 0.81416 0.72147 0.65519 0.88812 0.83601 0.92938 0.13146 0.07641 0.25653 1.17448 0.81381 0.73888 0.60371 0.85598 0.86319 0.78958 0.11720 0.05887 0.00740 1.17469 0.81359 0.78855 0.43042 0.89018 0.67329 0.86442 0.05141 0.16620 0.05226 1.17433 0.81414 0.72249 0.56508 0.84594 0.85870 0.90450 0.05444 0.02653 0.08521 1.17423 0.81429 0.72226 0.71562 0.92523 0.91200 0.87507 0.23590 0.21717 0.15812 1.17489 0.81370 0.81526 0.31218 0.69333 0.88379 0.70039 0.07258 0.08750 0.08922 1.17490 0.81368 0.81554 0.31512 0.85341 0.73032 0.68916 0.08938 0.08283 0.09189 1.17426 0.81430 0.72323 0.70905 0.89512 0.91798 0.88997 0.19779 0.23197 0.18732 1.17425 0.81429 0.72367 0.70566 0.92386 0.85910 0.92214 0.23237 0.13844 0.23862 0.50533 0.19879 0.51906 0.23153 0.50840 0.22023 0.51241 0.24569 0.51336 0.27830 0.51398 0.26281 0.51565 0.25032 0.51402 0.25846 0.51187 0.23977 0.51027 0.26903 0.51030 0.26422 0.51070 0.28366 0.51404 0.26110 0.51073 0.27162 0.51052 0.29322 0.51140 0.27991 0.51140 0.23165 0.47348 0.14081 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 F F F F F F O O 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 -0.125915 -0.130013 -0.153549 -0.133151 -0.141227 -0.136522 -0.435124 -0.175700 -0.261661 -0.104547 -0.113852 -0.445875 -0.483035 -0.023090 0.094992 -0.051361 -0.749890 0.357165 0.343753 -0.740988 -0.732400 0.295885 0.249412 0.271370 0.241903 0.208345 0.223211 0.234029 0.227516 0.248363 0.220703 0.225489 0.205647 0.224855 0.217643 0.196262 0.208696 0.256949 0.385711 0.00000 3.90140364e-01 -8.79001106e-01 -1.05691778e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9916 -2.2342 -2.6864 3.6321 -128.9601 -123.5954 -125.2165 -2.0863 -2.5684 -5.2921 -3.0361 2.3287 0.7075 -2.0863 -2.5684 -5.2921 -27.1177 6.6719 -15.3806 -11.0405 6.6244 -0.2205 -35.7968 9.2821 7.1112 0.9899 -4107.6205 -1895.7556 -871.4957 22.8993 16.0123 -3.4965 61.8139 7.7011 30.8010 -1004.6113 -849.3444 -469.3574 16.1504 -0.4610 -13.2358 0 -1254.3119788 6.581E-9 2.802E-5 -2.2572842,1.7313005,0.5259837,-1.5511384,-1.9095146,-3.9345159 C01 [X(C13H18F6O2)] 0.3901404 -0.8790011 -1.0569178 @ 0.000020181 0.000044716 0.000031515 0.000064512 0.000015725 -0.000055011 0.000006522 0.000004250 -0.000027478 -0.000048228 -0.000040925 0.000048485 0.000027799 -0.000042931 0.000018601 -0.000012662 0.000020140 0.000020395 0.000041439 -0.000019583 -0.000035422 -0.000028160 -0.000009923 -0.000027566 0.000029838 -0.000049252 0.000011266 -0.000013267 0.000035646 -0.000012301 -0.000015062 -0.000037606 -0.000003206 0.000005094 0.000002691 -0.000006795 -0.000008296 0.000032508 0.000006113 -0.000033958 0.000076274 -0.000026371 0.000007379 0.000025921 0.000041865 0.000037564 -0.000005481 -0.000007775 0.000002843 -0.000008461 -0.000001133 -0.000099928 -0.000104982 0.000062312 0.000002241 0.000027401 -0.000127583 -0.000002033 0.000013225 0.000015680 0.000003432 -0.000002789 0.000005762 0.000003158 0.000005806 -0.000008399 0.000009065 -0.000009160 -0.000008213 -0.000000882 0.000001267 0.000005308 0.000008557 -0.000001259 0.000001089 0.000009130 -0.000003758 -0.000000047 0.000001223 -0.000003392 0.000008027 0.000007451 0.000002657 -0.000003420 -0.000005469 0.000007841 0.000004241 0.000000898 -0.000002139 -0.000001188 -0.000000495 -0.000004356 -0.000006380 -0.000008160 -0.000003163 -0.000009621 0.000005582 0.000007345 0.000008639 -0.000002942 0.000000212 0.000016264 -0.000000583 0.000009552 0.000016770 -0.000002206 0.000006270 0.000008307 -0.000006986 0.000006053 0.000015997 -0.000013415 0.000003393 0.000014684 0.000008825 0.000000265 0.000006588 302.12831919999985 AuxInfo=1/0/N:20,21,17,12,13,16,10,11,9,15,14,18,19,1,2,3,4,5,6,8,7/E:(1,2)(12,13)(14,15,16,17,18,19)/CRV:10.3,20.1/rA:39FFFFFFOO1CCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s10;s11s12;s7s9;s8s9s11;s11;s10;s1s2s3s14;s4s5s6s14;s16;s16;s9;s10;s11;s12;s12;s13;s13;s16;s17;s17;s17;s20;s20;s20;s21;s21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000293403 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H18F6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.12831919999985 0 1 AuxInfo=1/0/N:20,21,17,12,13,16,10,11,9,15,14,18,19,1,2,3,4,5,6,8,7/E:(1,2)(12,13)(14,15,16,17,18,19)/CRV:10.3,20.1/rA:39FFFFFFOO1CCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s10;s11s12;s7s9;s8s9s11;s11;s10;s1s2s3s14;s4s5s6s14;s16;s16;s9;s10;s11;s12;s12;s13;s13;s16;s17;s17;s17;s20;s20;s20;s21;s21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20073.inp" -scrdir="/scratch/" chk=000293403-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000293403 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 19 19 19 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 1 1 1 0 0 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 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| 0.000458 0.000091 0.026204 0.007187 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.797116e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2083.1881241633 246 576 246 83 83 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 39 39 39 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 0 302.12831919999985 AuxInfo=1/0/N:20,21,17,12,13,16,10,11,9,15,14,18,19,1,2,3,4,5,6,8,7/E:(1,2)(12,13)(14,15,16,17,18,19)/CRV:10.3,20.1/rA:39FFFFFFOO1CCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s10;s11s12;s7s9;s8s9s11;s11;s10;s1s2s3s14;s4s5s6s14;s16;s16;s9;s10;s11;s12;s12;s13;s13;s16;s17;s17;s17;s20;s20;s20;s21;s21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265836 0.000000 2.248261 2.280736 0.000000 4.376849 2.899425 3.983319 0.000000 4.170457 2.964391 2.656315 2.266747 0.000000 4.906617 4.260689 4.138785 2.267810 2.248017 0.000000 2.991862 3.689500 2.732623 3.697608 3.075653 2.717164 0.000000 3.005389 4.064695 4.999247 4.924769 5.904888 5.616928 4.246361 0.000000 2.884874 3.117277 3.818512 2.837357 3.815063 3.198675 2.489607 2.423766 0.000000 4.420500 4.530251 5.119318 3.235472 4.499602 3.044197 3.160085 3.374653 1.579732 0.000000 3.446059 5.018929 4.899935 5.399202 5.790947 5.035040 3.083173 2.456381 2.635930 3.062209 0.000000 4.938877 5.575657 5.616162 4.511748 5.258280 3.591067 3.120588 3.953275 2.580856 1.551859 2.588287 0.000000 4.783270 5.964216 5.939857 5.575916 6.223559 4.899891 3.619365 3.386521 3.038479 2.588951 1.570194 1.545854 0.000000 2.466392 2.483327 2.467838 2.496963 2.490339 2.467008 1.447580 3.584410 1.563271 2.660442 3.341870 3.326719 3.939912 0.000000 2.696283 3.850332 4.359817 4.348511 5.105740 4.605408 3.093378 1.258294 1.556809 2.505275 1.528301 2.886353 2.470860 2.647201 0.000000 4.079728 5.985298 5.839437 6.802192 7.146741 6.569455 4.419795 2.863458 4.000085 4.507047 1.554906 3.990093 2.623899 4.703337 2.565231 0.000000 5.297057 5.291380 6.330111 4.004476 5.722947 4.358411 4.637627 3.406319 2.547772 1.549313 3.794438 2.579503 3.184993 3.949758 3.048453 4.945294 0.000000 1.401305 1.403499 1.420668 3.200814 2.785840 3.777000 2.445950 3.699143 2.574352 4.024467 3.997676 4.736052 5.023147 1.575563 3.146221 5.010085 5.073512 0.000000 3.810245 2.864643 3.070805 1.405767 1.415743 1.407768 2.462412 4.864334 2.579808 3.099719 4.759553 3.983289 5.019823 1.582110 4.014902 6.204159 4.318046 2.558672 0.000000 5.388774 7.345135 6.892503 7.960153 8.145979 7.361313 5.183063 4.366431 5.205390 5.419038 2.571917 4.493713 3.027493 5.788856 3.930642 1.547715 5.908004 6.243067 7.226233 0.000000 3.495196 5.661194 5.349885 7.113623 7.169057 7.070792 4.646436 3.189193 4.508569 5.430606 2.552887 5.138445 3.975697 4.884680 3.115520 1.549400 5.982035 4.703733 6.465129 2.535214 0.000000 3.074310 2.706152 4.067361 2.506695 3.933621 3.642038 3.392999 2.452788 1.107451 2.187700 3.519859 3.505644 3.958227 2.140092 2.137080 4.702071 2.607396 2.701178 2.776212 6.037163 5.075965 0.000000 4.947524 4.632711 5.200040 2.666355 4.005940 2.268692 3.331975 4.336450 2.205462 1.104134 4.035410 2.167199 3.518133 2.787103 3.471459 5.534825 2.145387 4.247856 2.622199 6.391600 6.386912 2.613366 0.000000 3.177640 4.831546 4.235192 5.297001 5.255349 4.639587 2.307516 3.221826 2.824093 3.379702 1.108542 2.795009 2.164373 2.971855 2.145149 2.190920 4.453209 3.606397 4.403590 2.896184 2.737106 3.822167 4.155182 0.000000 4.844614 5.499213 5.134298 4.466324 4.740725 3.077282 2.452858 4.538847 2.865971 2.180317 2.874357 1.104762 2.172950 3.055073 3.333050 4.318940 3.517880 4.504833 3.634995 4.702587 5.285539 3.893797 2.443263 2.632874 0.000000 6.033001 6.537779 6.641014 5.116667 6.006656 4.079392 4.102957 4.827208 3.531263 2.174242 3.540140 1.107392 2.180777 4.309827 3.875733 4.795796 2.761773 5.775649 4.716645 5.095153 6.075120 4.325972 2.505840 3.810562 1.779778 0.000000 5.363950 6.469969 6.750384 6.044032 6.996223 5.643189 4.593437 3.327485 3.491071 2.914673 2.195644 2.200528 1.108235 4.679426 2.772631 2.824786 2.931255 5.693128 5.712704 3.254616 4.293332 4.196406 3.912380 3.080378 3.097691 2.497510 0.000000 5.489819 6.832078 6.509037 6.452619 6.863043 5.469950 4.056491 4.348349 4.019934 3.528249 2.187821 2.174221 1.104227 4.688488 3.432562 2.868000 4.183633 5.765944 5.748457 2.674792 4.239476 5.001841 4.323698 2.471273 2.455053 2.525530 1.776869 0.000000 4.561712 6.289972 6.509714 7.048655 7.698149 7.065525 5.176216 2.589177 4.226112 4.641695 2.166228 4.308012 2.923519 5.213061 2.714484 1.108725 4.722072 5.511267 6.656776 2.173830 2.163839 4.740267 5.731680 3.082787 4.871533 5.002840 2.692893 3.333448 0.000000 5.201071 5.531588 6.587214 4.782059 6.395824 5.210877 4.975314 2.783808 2.804164 2.223115 3.418726 2.915080 2.946310 4.345077 2.709484 4.289139 1.103973 5.271155 5.023224 5.294050 5.364502 2.864370 3.092464 4.289857 3.939570 3.194218 2.406747 3.968064 3.873948 0.000000 6.326053 6.307368 7.242089 4.693096 6.409989 4.756990 5.323841 4.410397 3.516401 2.187288 4.482612 2.787520 3.517882 4.800031 4.002878 5.601737 1.105098 6.052222 5.000022 6.352583 6.790125 3.664562 2.499759 5.126630 3.753450 2.510194 3.156622 4.345884 5.361341 1.786621 0.000000 5.422117 4.999577 6.380398 3.599411 5.602126 4.487131 5.089865 3.672612 2.812860 2.201145 4.581284 3.537155 4.203151 4.126878 3.537923 5.708274 1.105307 5.080166 4.260925 6.813510 6.571603 2.426755 2.461797 5.195357 4.351125 3.756658 3.967061 5.236836 5.433867 1.779835 1.786541 0.000000 5.381023 7.364111 6.577794 7.960408 7.859010 7.112152 4.809175 4.932270 5.359688 5.593083 2.804461 4.537092 3.269383 5.661150 4.275889 2.204132 6.335567 6.134793 7.059633 1.107895 2.857375 6.297307 6.455631 2.692383 4.482158 5.169641 3.802208 2.714777 3.103725 5.882531 6.769799 7.254280 0.000000 6.113786 7.897038 7.570837 8.153639 8.524200 7.463524 5.579781 4.714634 5.418994 5.315463 2.902758 4.246197 2.762145 6.164266 4.251868 2.219758 5.655367 6.835974 7.488163 1.104537 3.513049 6.261020 6.277179 3.383697 4.588174 4.625430 2.776145 2.231143 2.505057 5.041268 5.920762 6.643770 1.790814 0.000000 5.992447 8.057615 7.608993 8.906613 9.069561 8.408739 6.140054 4.965890 6.125346 6.434707 3.525561 5.576433 4.083564 6.709420 4.743515 2.187924 6.822495 6.994136 8.196313 1.105573 2.706385 6.879310 7.435684 3.854627 5.804888 6.160336 4.168875 3.742995 2.552457 6.109295 7.284653 7.687930 1.785417 1.780843 0.000000 3.392593 5.637266 4.882066 7.138393 6.849294 6.867097 4.253209 3.907035 4.713043 5.672397 2.827169 5.268768 4.250306 4.744472 3.549927 2.200440 6.471339 4.514693 6.304834 2.802232 1.107791 5.393997 6.522574 2.555328 5.181878 6.244262 4.805844 4.366156 3.094651 6.003872 7.266107 7.080451 2.676231 3.854704 3.047410 0.000000 4.439419 6.606335 6.321754 8.173216 8.246652 8.173390 5.737757 3.963910 5.551813 6.428732 3.517699 6.090574 4.804956 5.980593 4.097315 2.195657 6.849567 5.719616 7.560862 2.762989 1.105526 6.055993 7.420365 3.771293 6.286162 6.962849 4.976680 4.961214 2.510024 6.124960 7.623102 7.440480 3.208274 3.748460 2.469867 1.787201 0.000000 2.775101 4.858218 4.855402 6.570116 6.729378 6.854693 4.578153 2.583107 4.114713 5.258891 2.805203 5.288769 4.316416 4.507806 2.781732 2.207034 5.736325 4.087249 6.062405 3.507949 1.102443 4.476810 6.184191 3.054222 5.489680 6.283190 4.579342 4.815927 2.512982 5.134388 6.659316 6.156715 3.871032 4.382204 3.730593 1.793124 1.784345 0.000000 3.269944 3.828995 2.322511 4.034020 2.803245 2.947516 0.994766 5.069988 3.361901 4.082550 3.949502 4.043788 4.552766 2.024740 3.982670 5.161760 5.573144 2.585679 2.676395 5.848913 5.181808 4.141341 4.104649 3.049607 3.251350 4.967519 5.557275 4.880890 5.991680 5.948417 6.248234 5.953978 5.343919 6.325885 6.751983 4.617345 6.240516 5.107493 0.000000 C13H18F6O2 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 0 302.12831919999985 AuxInfo=1/0/N:20,21,17,12,13,16,10,11,9,15,14,18,19,1,2,3,4,5,6,8,7/E:(1,2)(12,13)(14,15,16,17,18,19)/CRV:10.3,20.1/rA:39FFFFFFOO1CCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s10;s11s12;s7s9;s8s9s11;s11;s10;s1s2s3s14;s4s5s6s14;s16;s16;s9;s10;s11;s12;s12;s13;s13;s16;s17;s17;s17;s20;s20;s20;s21;s21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4525943 0.2490490 0.2047299 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= 13203 NPrTT= 67656 LenC2= 11886 LenP2D= 38380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.26D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1253.77103763050 -1253.06424881524 0.706788815260 -1253.95150769090 -0.887258875666 -1254.22860035305 -0.277092662145 -1254.25794278969 -0.029342436640 -1254.31003272542 -0.052089935730 -1254.31133896157 -0.001306236150 -1254.31144593541 -0.000106973846 -1254.31146618239 -0.000020246977 -1254.31194330564 -0.000477123248 -1254.31194441026 -0.000001104625 -1254.31194448500 -0.000000074737 -1254.31194476339 -0.000000278390 -1254.31194477503 -0.000000011636 -1254.31194477558 -0.000000000557 -1254.31194477579 -0.000000000206 -1254.31194477573 0.000000000055 -1254.31194477575 -0.000000000016 -1254.31194478 18 1.248649094012e+03 -7.119722908743e+03 2.533573745792e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063808. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 1.58D+02 3.62D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 5.81D+01 1.21D+00. 117 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 2.12D-01 4.24D-02. 117 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 2.02D-04 1.88D-03. 76 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 3.74D-08 1.38D-05. 8 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 3.23D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.27D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 555 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.935 2.185 143.646 1.836 0.757 132.914 235.994 -0.370 225.608 -6.392 -6.130 261.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4036.200S 2018-04-23T22:28:21.000+02:00 -24.33831 -24.33814 -24.33678 -24.33662 -24.33648 -24.33508 -18.83240 -18.76582 -10.18594 -10.18587 -10.06235 -10.00026 -9.95156 -9.93073 -9.91194 -9.90759 -9.90240 -9.90170 -9.89473 -9.88255 -9.87352 -1.22902 -1.22312 -1.15098 -1.14887 -1.14711 -1.14339 -1.01175 -0.96397 -0.79945 -0.76326 -0.73239 -0.68490 -0.67928 -0.67198 -0.63151 -0.61098 -0.60998 -0.57513 -0.57078 -0.56630 -0.55462 -0.54737 -0.54165 -0.53535 -0.52331 -0.50617 -0.48475 -0.44814 -0.43618 -0.42958 -0.42542 -0.42187 -0.41893 -0.41733 -0.41066 -0.40698 -0.39892 -0.39625 -0.39330 -0.38869 -0.38667 -0.38402 -0.37900 -0.37633 -0.37526 -0.37157 -0.36579 -0.35358 -0.34726 -0.34145 -0.34086 -0.33250 -0.32185 -0.31926 -0.30837 -0.29898 -0.29481 -0.28787 -0.28473 -0.27359 -0.27078 -0.20782 -0.07936 -0.04277 -0.02073 0.00010 0.00826 0.01906 0.03348 0.03888 0.07614 0.08055 0.08993 0.10138 0.10596 0.10979 0.11763 0.12176 0.12606 0.13094 0.13255 0.13929 0.14324 0.14606 0.15094 0.15419 0.15766 0.16653 0.17347 0.18052 0.18815 0.19113 0.19585 0.19859 0.20339 0.21489 0.21888 0.22304 0.22967 0.23335 0.24260 0.24294 0.25259 0.26954 0.27470 0.28844 0.29497 0.30477 0.30797 0.31755 0.32205 0.32844 0.33329 0.34176 0.35235 0.36059 0.37251 0.38140 0.39931 0.40636 0.41107 0.42717 0.42911 0.43574 0.44609 0.46026 0.47504 0.48491 0.48941 0.49426 0.50512 0.51206 0.52449 0.53873 0.57379 0.57843 0.58874 0.61845 0.63605 0.64469 0.66253 0.68592 0.69618 0.71765 0.73523 0.75472 0.76949 0.79422 0.80847 0.81084 0.83141 0.84343 0.85528 0.87372 0.89113 0.89458 0.90604 0.92365 0.92986 0.94542 0.95660 0.96973 0.97747 1.00051 1.00791 1.01208 1.02095 1.03024 1.04621 1.05678 1.06545 1.07315 1.09017 1.10280 1.12048 1.12282 1.12853 1.13867 1.14506 1.15368 1.16259 1.17483 1.17872 1.18831 1.20852 1.22804 1.24740 1.25076 1.28844 1.29732 1.33035 1.34480 1.35606 1.44533 1.48121 1.56872 1.75079 1.77331 1.82794 1.88912 1.90420 1.92130 2.12247 2.20115 22.23211 22.34212 22.43907 22.51124 22.56263 22.58342 22.62706 22.64952 22.65392 22.66495 22.68359 22.70203 22.70881 41.51020 41.57010 52.89966 52.91876 52.93144 52.93804 53.00554 53.04680 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 F F F F F F O O 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 -0.125918 -0.130027 -0.153586 -0.133175 -0.141231 -0.136521 -0.435236 -0.175653 -0.261354 -0.104843 -0.113539 -0.445582 -0.483194 -0.022661 0.094507 -0.051354 -0.749746 0.357142 0.343734 -0.740981 -0.732411 0.295842 0.249415 0.271255 0.241807 0.208317 0.223220 0.234062 0.227530 0.248346 0.220674 0.225472 0.205631 0.224865 0.217628 0.196256 0.208696 0.256930 0.385683 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 21 F F F F F F O O C C C C C C C C C C C C C -0.125918 -0.130027 -0.153586 -0.133175 -0.141231 -0.136521 -0.049554 -0.175653 0.034488 0.144572 0.157716 0.004542 -0.025912 -0.022661 0.094507 0.176176 -0.055254 0.357142 0.343734 -0.092857 -0.070528 0.00000 -3.93830052e-01 7.72538759e-01 -1.13561423e+00 1.57934841e+02 2.18500680e+00 1.43645681e+02 1.83567184e+00 7.56891450e-01 1.32914307e+02 -10.9374 -0.0008 -0.0006 -0.0006 5.8201 10.6192 30.8496 48.2084 58.7896 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5971 48.1720 58.7720 64.9677 68.9914 108.5562 130.1014 140.2242 159.0095 167.1417 179.8062 186.3446 206.5549 208.2455 237.0182 244.1539 253.2902 266.9835 277.2248 280.7276 296.1342 301.5704 315.4484 320.3473 374.5261 385.1108 388.3098 407.5162 422.0382 433.3560 454.0977 457.7183 472.8863 492.0756 534.9533 561.9203 617.4988 637.4696 659.8092 703.2689 740.7150 771.5325 807.9348 830.6234 871.2464 885.7798 906.4571 918.8864 944.7234 950.8141 958.8648 976.7997 988.1929 988.8285 1012.9890 1020.8762 1031.1477 1057.1656 1074.4950 1083.7044 1093.1306 1098.5293 1129.0928 1137.7532 1145.3385 1149.2643 1169.4566 1179.3917 1186.8839 1207.4432 1256.6783 1276.8962 1278.3083 1297.3398 1305.1223 1313.1100 1330.5075 1345.0472 1353.9470 1358.7487 1364.5097 1380.1954 1396.5030 1403.7950 1462.1347 1464.3380 1471.2176 1478.2029 1479.4382 1481.3997 1488.9412 1496.8181 1618.0177 2968.6153 2973.8179 2981.7389 2985.1907 2987.7004 2995.9046 3002.1248 3020.9975 3037.9894 3051.2369 3058.2349 3064.8201 3066.9682 3075.0901 3078.3554 3086.9079 3096.8265 3515.6098 7.2234 4.7127 16.4635 4.9803 3.3346 3.9465 10.5795 4.7135 4.0820 6.5601 6.6486 2.6741 1.1676 1.1729 2.6321 1.4351 8.0667 7.8068 3.2468 4.9205 15.2414 3.4047 3.7526 4.9175 3.1719 1.5771 2.0568 5.8853 3.1178 2.8577 3.7559 10.5397 7.2650 13.7184 5.3975 5.6154 12.4276 7.8704 7.7749 2.5889 3.7223 3.8608 3.1994 2.4199 3.8014 2.4135 4.0719 1.1729 1.7770 2.1860 1.5119 2.7062 4.1192 2.0190 2.0138 10.2941 3.3851 2.5325 4.3140 2.6974 2.4807 5.5846 3.6911 3.0186 1.8353 3.6890 3.3844 1.7976 1.6895 1.5101 1.3049 1.3639 1.3892 1.3578 1.3944 1.4783 1.3707 1.3285 1.5152 1.3285 1.4242 1.2122 1.2115 1.2003 1.0736 1.0557 1.0753 1.0489 1.0537 1.0518 1.0602 1.0489 8.9847 1.0372 1.0397 1.0665 1.0414 1.0719 1.0652 1.0794 1.0834 1.0848 1.0985 1.0983 1.1005 1.0977 1.0987 1.0994 1.0991 1.0981 1.0657 0.0040 0.0064 0.0335 0.0124 0.0094 0.0274 0.1055 0.0546 0.0608 0.1080 0.1266 0.0547 0.0294 0.0300 0.0871 0.0504 0.3049 0.3279 0.1470 0.2285 0.7875 0.1824 0.2200 0.2973 0.2621 0.1378 0.1827 0.5758 0.3272 0.3162 0.4563 1.3010 0.9572 1.9571 0.9101 1.0447 2.7920 1.8844 1.9943 0.7544 1.2033 1.3541 1.2305 0.9837 1.7001 1.1157 1.9713 0.5835 0.9344 1.1644 0.8190 1.5213 2.3700 1.1631 1.2175 6.3210 2.1207 1.6676 2.9345 1.8665 1.7465 3.9707 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