Gaussian 09 GINC-KIMIK2073 CBGUSER 000036954 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 347.1128287999998 0 1 AuxInfo=1/0/N:21,19,22,18,13,17,20,14,12,23,15,16,7,8,9,1,2,3,4,5,6,11,10/E:(11,12)(13,14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:32FFFFFFFFFOOCCCCCC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s11s13;s1s2s3s12;s4s5s6s12;s14;s17;s17;s18;s19;s20s21;s7s8s9s20;s13;s13;s14;s10;s18;s19;s11;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9998.inp" -scrdir="/scratch/" chk=000036954.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036954 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 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 7 8 9 10 10 11 11 12 12 12 13 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 15 15 15 16 16 16 23 23 23 12 27 14 30 13 15 16 14 24 25 17 26 18 19 20 28 21 29 22 23 22 31 32 1.3518 1.3515 1.3522 1.353 1.3515 1.3496 1.366 1.3658 1.3649 1.4273 0.9726 1.4328 0.9725 1.5479 1.531 1.5276 1.5424 1.0983 1.0993 1.5101 1.0943 1.3857 1.3857 1.395 1.0864 1.3948 1.0861 1.3951 1.4915 1.3948 1.0861 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 10 10 10 13 13 15 12 12 12 14 14 24 11 11 11 13 13 17 1 1 1 2 2 3 4 4 4 5 5 6 14 14 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 7 7 7 8 8 9 10 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 27 30 13 15 16 15 16 16 14 24 25 24 25 25 13 17 26 17 26 26 2 3 12 3 12 12 5 6 12 6 12 12 18 19 19 20 28 28 21 29 29 22 23 23 22 31 31 21 32 32 8 9 20 9 20 20 107.9327 107.592 109.2527 107.2023 108.2987 108.9164 112.8272 110.1838 117.879 109.1378 108.4928 108.644 107.3655 104.4967 108.3923 106.9884 105.338 115.2559 109.8853 110.4493 107.5099 107.2746 111.5176 107.4988 111.4906 111.3253 107.4167 106.8544 111.2001 107.602 111.32 112.1941 119.3409 119.3239 121.3352 119.3345 121.2107 119.4514 119.3324 121.4019 119.2657 119.9889 120.025 119.986 120.0039 119.993 120.0031 120.0051 121.0757 118.9193 105.1133 105.5551 113.6217 105.5721 113.5924 112.6132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 30 30 30 10 10 10 15 15 15 16 16 16 10 10 10 13 13 13 16 16 16 10 10 10 13 13 13 15 15 15 12 12 12 24 24 24 25 25 25 11 11 13 13 26 26 14 14 19 19 14 14 18 18 17 17 28 28 17 17 29 29 18 18 23 23 18 18 18 22 22 22 19 19 31 31 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 12 12 12 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 22 22 22 22 13 15 16 13 17 26 14 24 25 14 24 25 14 24 25 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 11 17 26 11 17 26 11 17 26 18 19 18 19 18 19 20 28 20 28 21 29 21 29 22 23 22 23 22 31 22 31 21 32 21 32 7 8 9 7 8 9 20 32 20 32 -60.6943 57.1847 176.0537 59.1218 -176.0073 -58.4518 -63.2013 61.298 174.5925 -179.9992 -55.4999 57.7946 57.3191 -178.1817 -64.8871 -58.0965 62.0893 -177.8704 60.0015 -179.8128 -59.7724 -175.7412 -55.5554 64.4849 -178.9373 61.326 -59.3259 59.9981 -59.7386 179.6095 -61.9725 178.2909 57.639 -176.3267 63.851 -61.7006 58.9293 -60.893 173.5554 -53.5478 -173.37 61.0783 -65.5727 114.3797 55.0188 -125.0289 -179.721 0.2313 179.9558 0.6323 0.0044 -179.319 -179.9606 -0.043 -0.0093 179.9083 -0.0057 -179.966 179.3298 -0.6305 0.0154 179.9868 -179.904 0.0675 0.012 -179.9896 179.9723 -0.0294 179.9519 -59.947 60.0029 -0.0084 120.0927 -119.9574 -0.0169 179.9847 -179.9883 0.0133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 176 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64771 LenC2= 10411 LenP2D= 33430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.27D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00159 0.00292 0.00450 0.00529 0.00640 0.00948 0.00993 0.01709 0.01765 0.02086 0.02157 0.02166 0.02177 0.02228 0.02338 0.02525 0.03649 0.04538 0.04699 0.05474 0.06265 0.06626 0.07179 0.07863 0.08265 0.08494 0.08990 0.09123 0.09250 0.10568 0.10920 0.12837 0.15571 0.15772 0.15872 0.15996 0.16168 0.16482 0.16970 0.17665 0.17869 0.21089 0.21998 0.22257 0.23090 0.23496 0.23639 0.24250 0.24545 0.24963 0.25187 0.25519 0.26028 0.26798 0.27236 0.27849 0.28131 0.29099 0.30267 0.31339 0.31944 0.33564 0.33749 0.34422 0.34659 0.35177 0.35231 0.35268 0.35414 0.35615 0.40305 0.41553 0.42353 0.43184 0.45014 0.45960 0.46594 0.47050 0.48083 0.48342 0.50065 0.51282 0.52088 0.52980 0.53558 0.53670 0.55005 0.55093 0.56720 RFO step: Lambda=-5.17704189D-09. 1 2 0.00043480 0.00000017 0.00000015 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 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 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 2.66166 2.63158 2.68032 2.67497 2.68335 2.63666 2.67670 2.67028 2.69078 2.72999 1.88150 2.78666 1.87355 2.93926 2.95859 2.97564 2.95038 2.08582 2.08932 2.88401 2.09211 2.67622 2.67844 2.66409 2.06692 2.67463 2.06920 2.67634 2.84318 2.66243 2.06773 2.06780 1.91905 1.91390 2.00485 1.81743 1.89676 1.89183 1.93456 1.91385 2.05460 1.87242 1.88426 1.87884 1.88863 1.87851 1.87090 1.83929 1.92345 1.98415 1.92901 1.91425 1.86939 1.86342 1.92896 1.87960 1.98668 1.93047 1.85103 1.87284 1.96425 1.86246 1.91317 1.99212 2.08244 2.11784 2.08286 2.09205 2.08685 2.10395 2.10170 2.09283 2.08858 2.11051 2.09057 2.08133 2.09879 2.09202 2.09237 2.08031 2.09800 2.10487 1.86499 1.84441 1.96285 1.84989 1.96963 1.96288 0.60588 2.67204 -1.57220 1.16269 -3.00139 -0.93744 -1.09733 1.02286 3.04292 -3.12119 -1.00100 1.01905 1.06078 -3.10221 -1.08215 -1.26848 0.83598 2.95483 0.87364 2.97810 -1.18624 2.98768 -1.19104 0.92781 2.90045 0.84505 -1.24272 0.68152 -1.37388 2.82154 -1.40654 2.82124 0.73347 -3.09014 1.16781 -0.99355 1.07616 -0.94908 -3.11044 -0.94942 -2.97466 1.14717 -0.76226 2.36887 1.28146 -1.87060 -2.83238 0.29875 -3.13615 0.03350 0.01570 -3.09785 3.13283 -0.02139 -0.01923 3.10974 -0.00226 -3.10122 3.11101 0.01204 0.00923 -3.13732 -3.11976 0.01687 -0.00782 3.13110 3.09137 -0.05290 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00005 0.00004 0.00005 0.00006 0.00007 0.00007 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00009 -0.00009 -0.00010 -0.00008 -0.00007 -0.00008 -0.00009 -0.00009 -0.00010 -0.00007 -0.00007 -0.00008 -0.00006 -0.00005 -0.00007 -0.00007 -0.00006 -0.00008 -0.00011 -0.00012 -0.00012 -0.00013 -0.00010 -0.00012 0.00000 -0.00004 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00003 0.00002 0.00006 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00005 0.00084 0.00084 0.00088 0.00089 0.00089 0.00092 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00004 0.00003 0.00007 -0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 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0.00000 -0.00005 0.00000 -0.00005 0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00006 0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00027 0.00029 0.00027 0.00025 0.00027 0.00025 -0.00001 0.00001 0.00001 0.00002 -0.00006 0.00005 0.00002 0.00008 -0.00003 -0.00003 0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00004 0.00000 0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00004 -0.00002 0.00031 0.00030 0.00033 0.00043 0.00044 0.00045 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00008 -0.00007 -0.00012 -0.00010 -0.00009 -0.00014 -0.00010 -0.00010 -0.00014 -0.00008 -0.00005 -0.00010 -0.00006 -0.00004 -0.00008 -0.00007 -0.00004 -0.00009 -0.00004 -0.00004 -0.00006 -0.00002 -0.00002 -0.00005 -0.00003 -0.00003 -0.00005 -0.00030 -0.00031 -0.00032 -0.00033 -0.00030 -0.00031 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00004 0.00001 0.00004 0.00001 0.00003 0.00000 -0.00001 0.00005 0.00003 0.00000 -0.00003 -0.00002 -0.00005 0.00111 0.00113 0.00115 0.00114 0.00115 0.00118 -0.00001 0.00002 0.00001 0.00003 2.66160 2.63163 2.68034 2.67505 2.68332 2.63663 2.67673 2.67027 2.69074 2.73003 1.88150 2.78670 1.87355 2.93927 2.95855 2.97563 2.95037 2.08582 2.08932 2.88401 2.09211 2.67622 2.67844 2.66408 2.06691 2.67464 2.06921 2.67636 2.84320 2.66242 2.06773 2.06781 1.91907 1.91389 2.00484 1.81742 1.89678 1.89183 1.93455 1.91387 2.05460 1.87240 1.88427 1.87885 1.88862 1.87851 1.87087 1.83930 1.92344 1.98417 1.92901 1.91425 1.86938 1.86343 1.92900 1.87958 1.98665 1.93047 1.85102 1.87282 1.96423 1.86249 1.91317 1.99215 2.08244 2.11785 2.08285 2.09205 2.08687 2.10392 2.10171 2.09284 2.08857 2.11050 2.09065 2.08126 2.09878 2.09202 2.09237 2.08032 2.09800 2.10487 1.86500 1.84440 1.96283 1.84990 1.96967 1.96287 0.60620 2.67234 -1.57187 1.16312 -3.00095 -0.93699 -1.09736 1.02283 3.04288 -3.12121 -1.00101 1.01904 1.06076 -3.10224 -1.08218 -1.26855 0.83591 2.95471 0.87354 2.97801 -1.18638 2.98758 -1.19114 0.92766 2.90037 0.84500 -1.24282 0.68146 -1.37392 2.82145 -1.40661 2.82120 0.73339 -3.09018 1.16777 -0.99362 1.07614 -0.94910 -3.11048 -0.94945 -2.97469 1.14711 -0.76256 2.36856 1.28113 -1.87093 -2.83268 0.29844 -3.13617 0.03347 0.01568 -3.09786 3.13285 -0.02142 -0.01922 3.10970 -0.00225 -3.10119 3.11101 0.01207 0.00923 -3.13733 -3.11972 0.01690 -0.00782 3.13108 3.09135 -0.05295 -2.56843 -0.45690 1.63493 0.61510 2.72663 -1.46473 0.00431 -3.13457 -3.13231 0.01200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.002527 0.000435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.016876e-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 1 2 3 4 5 6 7 8 9 10 10 11 11 12 12 12 13 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 15 15 15 16 16 16 23 23 23 12 27 14 30 13 15 16 14 24 25 17 26 18 19 20 28 21 29 22 23 22 31 32 1.4085 1.3926 1.4184 1.4155 1.42 1.3953 1.4165 1.413 1.4239 1.4446 0.9956 1.4746 0.9914 1.5554 1.5656 1.5746 1.5613 1.1038 1.1056 1.5262 1.1071 1.4162 1.4174 1.4098 1.0938 1.4154 1.095 1.4163 1.5045 1.4089 1.0942 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 10 10 10 13 13 15 12 12 12 14 14 24 11 11 11 13 13 17 1 1 1 2 2 3 4 4 4 5 5 6 14 14 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 7 7 7 8 8 9 10 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 27 30 13 15 16 15 16 16 14 24 25 24 25 25 13 17 26 17 26 26 2 3 12 3 12 12 5 6 12 6 12 12 18 19 19 20 28 28 21 29 29 22 23 23 22 31 31 21 32 32 8 9 20 9 20 20 109.9535 109.6585 114.8694 104.131 108.6762 108.3938 110.8421 109.6553 117.7198 107.2819 107.9603 107.6495 108.2103 107.6307 107.1948 105.3836 110.2054 113.6834 110.5239 109.6782 107.1082 106.7659 110.5213 107.6929 113.8286 110.6079 106.0562 107.3058 112.543 106.7114 109.6166 114.14 119.3152 121.3433 119.3388 119.8654 119.5675 120.5474 120.4188 119.9105 119.6668 120.9232 119.7811 119.2513 120.2517 119.8637 119.884 119.1932 120.2064 120.6003 106.8563 105.677 112.4628 105.991 112.8518 112.4649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 30 30 30 10 10 10 15 15 15 16 16 16 10 10 10 13 13 13 16 16 16 10 10 10 13 13 13 15 15 15 12 12 12 24 24 24 25 25 25 11 11 13 13 26 26 14 14 19 19 14 14 18 18 17 17 28 28 17 17 29 29 18 18 23 23 18 18 18 22 22 22 19 19 31 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 12 12 12 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 22 22 22 13 15 16 13 17 26 14 24 25 14 24 25 14 24 25 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 11 17 26 11 17 26 11 17 26 18 19 18 19 18 19 20 28 20 28 21 29 21 29 22 23 22 23 22 31 22 31 21 32 21 32 7 8 9 7 8 9 20 32 20 34.7146 153.0967 -90.0804 66.6173 -171.9671 -53.7111 -62.8725 58.6055 174.3462 -178.8312 -57.3532 58.3875 60.7785 -177.7435 -62.0028 -72.6784 47.8984 169.2992 50.0557 170.6326 -67.9666 171.1817 -68.2415 53.1594 166.1834 48.4177 -71.2027 39.0484 -78.7173 161.6622 -80.5889 161.6454 42.025 -177.0519 66.9104 -56.9264 61.6596 -54.378 -178.2148 -54.3978 -170.4355 65.7277 -43.6741 135.7264 73.422 -107.1774 -162.2835 17.1171 -179.6879 1.9192 0.8994 -177.4935 179.4979 -1.2256 -1.1016 178.1748 -0.1294 -177.687 178.2475 0.6899 0.5289 -179.7554 -178.7493 0.9664 -0.448 179.3989 177.1223 -3.0307 -147.2238 -26.2434 93.6083 35.1776 156.158 -83.9902 0.2474 -179.5989 -179.4683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 347.1128287999998 AuxInfo=1/0/N:21,19,22,18,13,17,20,14,12,23,15,16,7,8,9,1,2,3,4,5,6,11,10/E:(11,12)(13,14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:32FFFFFFFFFOOCCCCCC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s11s13;s1s2s3s12;s4s5s6s12;s14;s17;s17;s18;s19;s20s21;s7s8s9s20;s13;s13;s14;s10;s18;s19;s11;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.180186 0.000000 2.177484 2.180371 0.000000 4.169361 3.352149 2.663507 0.000000 4.756080 4.098990 4.175744 2.179858 0.000000 4.109182 2.542866 3.430665 2.170444 2.179722 0.000000 7.282171 8.383951 8.889470 9.040637 7.574636 8.491573 0.000000 5.391440 6.747209 7.210534 7.878971 6.834484 7.387790 2.168912 0.000000 6.626133 8.146723 8.131623 8.538449 7.425580 8.489419 2.174565 2.174691 0.000000 2.761446 2.798068 3.585470 3.594700 2.805511 2.801443 5.869563 4.598374 5.795811 0.000000 5.093952 6.124084 5.050330 4.589370 4.135778 5.739554 6.481216 5.735810 5.221724 4.377429 0.000000 2.385303 2.384679 2.382929 2.378875 2.379396 2.390120 6.942451 5.586838 6.502267 1.427272 3.850036 0.000000 2.877230 3.714691 2.871809 2.945784 2.944824 3.757805 6.631727 5.335480 5.764749 2.426937 2.413837 1.547893 0.000000 4.331772 5.018879 4.326452 3.604089 2.823476 4.416206 6.152999 5.335803 5.315659 3.086128 1.432818 2.647228 1.542413 0.000000 1.351793 1.351490 1.352215 2.903531 3.708854 2.878720 7.796763 6.128287 7.267318 2.381960 4.908048 1.531041 2.505322 3.943832 0.000000 3.708948 2.848962 2.930602 1.352976 1.351513 1.349604 7.935446 6.839376 7.664761 2.395805 4.426709 1.527629 2.562095 3.155630 2.508328 0.000000 4.819627 5.519867 5.340527 4.676498 3.293717 4.876313 4.791758 4.299139 4.279433 2.979532 2.365960 3.249835 2.578184 1.510108 4.619884 3.853563 0.000000 4.699367 5.803676 5.729774 5.648015 4.457166 5.687930 3.679482 2.999649 2.982002 3.246508 2.961098 3.786920 3.095069 2.500251 4.885883 4.766717 1.385687 0.000000 5.855428 6.156514 6.238850 5.071285 3.211015 4.994622 4.988050 4.988165 4.968479 3.539873 3.391557 3.984075 3.666734 2.500069 5.469744 4.155965 1.385726 2.416097 0.000000 5.671146 6.672008 6.916570 6.786311 5.336025 6.500442 2.392336 2.391813 2.377637 3.986800 4.241097 4.855393 4.412580 3.782097 5.930720 5.761244 2.400006 1.394966 2.789920 0.000000 6.660477 6.980919 7.343656 6.314211 4.349198 5.903134 4.131124 4.648104 4.631117 4.228945 4.551966 5.010494 4.830605 3.781812 6.420083 5.266893 2.399873 2.789813 1.394803 2.416149 0.000000 6.580419 7.213990 7.641248 7.073728 5.291182 6.595640 2.736443 3.467818 3.454208 4.423452 4.895114 5.381165 5.133057 4.281227 6.621687 5.974993 2.771119 2.416096 2.415915 1.395057 1.394801 0.000000 6.117446 7.378992 7.681348 7.957426 6.676402 7.609535 1.365966 1.365816 1.364895 4.907734 5.276472 5.838342 5.392995 4.999894 6.661812 6.935178 3.768315 2.500562 4.281451 1.491532 3.781946 2.500149 0.000000 2.507647 3.960168 3.158962 3.928732 3.946894 4.552993 6.150814 4.639964 5.096576 2.684594 2.640653 2.171867 1.098324 2.160671 2.693078 3.497514 2.829516 2.825153 4.114010 4.124764 5.094692 5.099128 4.842850 0.000000 3.189695 3.961111 2.509799 2.679898 3.359615 4.063824 7.645041 6.308784 6.610936 3.362047 2.578527 2.164252 1.099334 2.144701 2.702085 2.831903 3.483872 4.062635 4.520973 5.423688 5.774830 6.151242 6.372482 1.737627 0.000000 4.961751 5.240514 4.541813 3.149120 2.232075 4.134022 6.943926 6.286823 6.264170 3.512005 2.019879 2.925291 2.173642 1.094292 4.296732 2.864968 2.152347 3.405826 2.577582 4.551811 3.970111 4.774806 5.884932 3.066571 2.478984 0.000000 2.367594 3.043806 3.754665 4.315188 3.706514 3.670692 5.369545 3.847520 5.189562 0.972646 4.456346 1.959086 2.583180 3.356408 2.505775 3.241304 3.134852 2.979855 3.921599 3.674666 4.472281 4.366319 4.346657 2.419398 3.548968 4.023473 0.000000 4.211206 5.674459 5.383401 5.759137 4.956478 5.980031 4.037536 2.875550 2.852409 3.461873 2.889746 3.804314 2.917919 2.716372 4.633133 5.011841 2.158830 1.086397 3.404215 2.148598 3.876134 3.396902 2.697689 2.292446 3.775210 3.776044 2.972756 0.000000 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0.10209 0.11224 0.09535 0.51152 0.21073 0.51241 0.22973 0.52490 0.22426 0.48738 0.13258 0.51745 0.20634 0.51865 0.22945 0.49879 0.15594 0.51879 0.23727 0.51527 0.21282 -1.4412 2.1621 -1.3600 2.9328 -148.2361 -126.6487 -128.8729 4.5688 13.2536 2.7524 -13.6502 7.9372 5.7130 4.5688 13.2536 2.7524 -21.6295 12.9983 -5.7706 -2.2186 35.5079 11.1342 -13.2529 3.3876 12.8879 20.0251 -6360.2916 -1628.8402 -917.6127 105.1801 24.5485 -0.4234 25.6715 64.5551 -13.1118 -1311.1841 -1161.3522 -424.3861 30.2960 22.7363 -19.1398 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 0 347.1128287999998 AuxInfo=1/0/N:21,19,22,18,13,17,20,14,12,23,15,16,7,8,9,1,2,3,4,5,6,11,10/E:(11,12)(13,14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:32FFFFFFFFFOOCCCCCC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s11s13;s1s2s3s12;s4s5s6s12;s14;s17;s17;s18;s19;s20s21;s7s8s9s20;s13;s13;s14;s10;s18;s19;s11;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.253246 0.000000 2.268956 2.269713 0.000000 4.375108 3.952166 2.880692 0.000000 4.882381 4.213902 4.278918 2.265370 0.000000 4.236591 2.725802 3.104727 2.263962 2.258863 0.000000 7.200799 8.348227 8.980135 9.063592 7.831143 9.077205 0.000000 5.992242 7.622867 7.767518 8.143140 7.455381 8.553606 2.272402 0.000000 7.777151 9.163016 9.266733 8.990870 7.986643 9.542500 2.263580 2.265563 0.000000 2.901777 2.710594 3.636582 3.703136 2.748129 3.028553 6.120741 5.695537 6.826362 0.000000 5.004378 6.233308 5.207149 4.311917 4.458376 5.859866 6.378985 4.993395 5.460021 4.540236 0.000000 2.445619 2.480332 2.454812 2.488430 2.448900 2.494649 7.015421 6.180357 7.357881 1.444649 3.893158 0.000000 2.814561 3.790837 3.000334 2.828990 3.150553 3.811889 6.600545 5.399047 6.512340 2.529071 2.444046 1.555389 0.000000 4.298499 5.123296 4.458385 3.353361 3.074166 4.562624 6.166341 5.144337 5.717947 3.212999 1.474638 2.667572 1.561275 0.000000 1.408490 1.392573 1.418367 3.200479 3.788443 2.853910 7.798572 6.795037 8.316677 2.375403 4.960395 1.565616 2.531242 3.990881 0.000000 3.808932 3.079846 2.886527 1.415534 1.419967 1.395261 8.176960 7.506967 8.403650 2.454256 4.475402 1.574639 2.577116 3.188436 2.566922 0.000000 4.790962 5.575553 5.467637 4.533621 3.514290 5.200914 4.827521 4.215890 4.544307 3.122259 2.386994 3.276733 2.584752 1.526154 4.652102 3.964765 0.000000 4.955699 6.148548 6.106129 5.698518 4.840118 6.302252 3.666640 2.813629 3.314740 3.792127 2.796885 4.100829 3.265759 2.539918 5.207344 5.114805 1.416194 0.000000 5.636850 5.937900 6.179230 4.867224 3.218463 5.161470 5.045764 5.051462 5.004332 3.299598 3.605352 3.787059 3.589885 2.566795 5.274116 4.103009 1.417368 2.445721 0.000000 5.893159 6.953445 7.253553 6.872292 5.682145 7.185465 2.428688 2.431385 2.434827 4.467314 4.146009 5.125382 4.547824 3.837951 6.202374 6.118898 2.445703 1.409777 2.812781 0.000000 6.478226 6.771749 7.319957 6.210165 4.396964 6.218005 4.228087 4.845401 4.468377 4.064131 4.736516 4.884946 4.792474 3.865553 6.262795 5.312038 2.458369 2.828015 1.415355 2.436655 0.000000 6.596254 7.242887 7.803055 7.101348 5.509965 7.157224 2.844588 3.701727 3.229429 4.592828 4.961571 5.467280 5.190555 4.368867 6.679692 6.212316 2.842821 2.458725 2.448973 1.416260 1.408898 0.000000 6.583941 7.906177 8.205961 8.157447 7.120272 8.481680 1.416450 1.413050 1.423898 5.629232 5.082904 6.284285 5.617089 5.059918 7.153980 7.433975 3.822433 2.521539 4.316461 1.504548 3.810356 2.520294 0.000000 2.395468 3.951952 3.336946 3.869571 4.101888 4.614535 5.978831 4.578047 5.975027 2.755678 2.668642 2.158140 1.103771 2.168148 2.698179 3.513805 2.764440 2.936264 3.948693 4.172069 4.941127 5.039113 5.011459 0.000000 3.076062 4.062827 2.620840 2.512458 3.604316 3.975541 7.583324 6.199343 7.330491 3.440494 2.617876 2.168450 1.105620 2.176892 2.718261 2.802385 3.507238 4.177295 4.521351 5.525465 5.796302 6.223690 6.528272 1.783241 0.000000 4.952046 5.373704 4.662534 2.837272 2.462665 4.220095 6.989652 6.156440 6.511018 3.560482 2.127898 2.925257 2.207996 1.107096 4.348220 2.853913 2.166266 3.432801 2.662648 4.598369 4.068279 4.863856 5.927698 3.094892 2.559197 0.000000 3.592090 3.701893 4.406747 4.047721 2.744685 3.689121 5.394634 5.105721 5.999486 0.995646 4.098102 2.014950 2.577312 2.766955 3.226376 2.888416 2.294790 3.002205 2.359351 3.594896 3.087010 3.639500 4.861352 2.782323 3.624612 3.161462 0.000000 4.730016 6.269023 5.958516 5.873617 5.420694 6.680406 4.008569 2.494823 3.423480 4.246461 2.528615 4.306169 3.206470 2.729890 5.193059 5.458468 2.174997 1.093765 3.435815 2.179725 3.921431 3.450512 2.737300 2.628420 3.945731 3.768695 3.638804 0.000000 5.927037 5.891224 6.088447 4.350070 2.487101 4.623591 6.112945 6.120496 6.057711 3.433402 3.954845 3.758598 3.772675 2.779998 5.307116 3.636986 2.180753 3.439238 1.094976 3.907574 2.176315 3.437338 5.410869 4.390879 4.571807 2.431464 2.663011 4.341862 0.000000 5.187157 6.375410 5.023219 4.051324 4.659516 5.883196 7.346910 5.862625 6.388048 5.026852 0.991438 4.124619 2.672558 2.034991 5.052830 4.523115 3.264226 3.771601 4.394613 5.133934 5.614861 5.928830 6.043190 3.046152 2.420504 2.366730 4.730984 3.427163 4.565890 0.000000 7.280866 7.299247 8.010541 6.721233 4.691865 6.521524 4.891528 5.815535 5.267719 4.652388 5.687275 5.556449 5.657197 4.742688 6.942783 5.769099 3.447422 3.922192 2.177792 3.430707 1.094195 2.172201 4.689718 5.900277 6.641557 4.759045 3.745304 5.015542 2.502213 6.516701 0.000000 7.457719 8.055565 8.777256 8.138278 6.450851 8.050458 2.547030 4.046162 3.283854 5.451209 6.017471 6.443861 6.245788 5.462973 7.594921 7.189378 3.936990 3.447744 3.444084 2.182319 2.179884 1.094234 2.727423 6.039167 7.292360 5.940314 4.537566 4.351888 4.344942 6.992393 2.511125 0.000000 0.4444644 0.1318768 0.1233238 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= 240 240 240 240 240 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64771 LenC2= 10203 LenP2D= 32808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.84D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 238 238 238 238 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1509.69341734394 -1509.70437158898 -0.010954245038 -1510.10238967611 -0.398018087138 -1510.11766817419 -0.015278498073 -1510.12369115160 -0.006022977415 -1510.12465000667 -0.000958855067 -1510.12469924799 -0.000049241324 -1510.12470530221 -0.000006054217 -1510.12507921161 -0.000373909404 -1510.12508118673 -0.000001975120 -1510.12508099670 0.000000190032 -1510.12508126330 -0.000000266593 -1510.12508126841 -0.000000005115 -1510.12508126883 -0.000000000416 -1510.12508126884 -0.000000000014 -1510.12508126895 -0.000000000114 -1510.12508127 16 1.505700349454e+03 -8.104224829646e+03 2.820237205589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206102 IEndB= 206102 NGot= 402653184 MDV= 402525475 LenX= 402525475 LenY= 402463530 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.67012976e-01 8.50626419e-01 -5.35070267e-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 9 9 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.033422397 -0.038657254 -0.011183318 -0.019553983 -0.014051545 0.038413706 -0.035591566 0.001896577 -0.037330824 -0.034202118 0.010512866 -0.036463514 0.025848586 0.039382904 0.007208334 -0.017466719 -0.004799431 0.041941000 0.030602313 0.009487153 0.027552137 -0.026864727 -0.038929193 0.010394703 0.014317828 -0.003417415 -0.044642868 -0.002423487 0.014026020 0.023950517 0.022225577 -0.007732742 -0.018091007 0.022438509 -0.005631845 -0.019430517 -0.010427456 0.001859711 -0.006983397 -0.006229107 0.005424691 0.012710217 -0.000533942 0.030233988 0.005904300 0.017300164 -0.025603042 0.001475930 -0.025013452 -0.000290897 -0.014032839 0.007410734 -0.012402867 -0.003391529 0.003093198 0.012030121 0.008215248 0.004506231 -0.002260556 0.003404682 0.001538313 0.007610043 0.005415706 0.009608884 0.004469030 0.010129381 -0.010942577 0.023491174 0.003592249 0.003940229 -0.004649759 0.002231563 -0.005329357 0.001942629 -0.003905648 -0.004010764 0.004597133 0.010336100 0.013506842 -0.012143036 -0.001245223 -0.001656551 -0.003480746 -0.005446993 -0.005209239 0.003224422 -0.001210143 -0.010915868 0.002300798 -0.015412381 0.001692335 0.003903234 0.003805490 0.004918775 -0.002342166 0.002088938 0.044642868 0.017380396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1510.16431251595 -1510.16435237518 -0.000039859230 -1510.16435241673 -0.000000041548 -1510.16435260943 -0.000000192701 -1510.16435266324 -0.000000053814 -1510.16435266787 -0.000000004632 -1510.16435266797 -0.000000000097 -1510.16435266793 0.000000000045 -1510.16435267 8 1.503716574282e+03 -7.981377481179e+03 2.760164979589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206102 IEndB= 206102 NGot= 402653184 MDV= 402525475 LenX= 402525475 LenY= 402463530 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 -24.340970 -24.339573 -24.337940 -24.331541 -24.330720 -24.329383 -24.316232 -24.314873 -24.308899 -18.820258 -18.799927 -10.187533 -10.182840 -10.164576 -10.060467 -10.006822 -9.969793 -9.962871 -9.959824 -9.955143 -9.953545 -9.953408 -9.951560 -1.228858 -1.219630 -1.198472 -1.151140 -1.148961 -1.142093 -1.140712 -1.124797 -1.117222 -1.003651 -0.969871 -0.834024 -0.796336 -0.762002 -0.737780 -0.704665 -0.678963 -0.659170 -0.638522 -0.611117 -0.592115 -0.576956 -0.570680 -0.562299 -0.551521 -0.543958 -0.533827 -0.529161 -0.524835 -0.520577 -0.511534 -0.498417 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0.686154 0.702047 0.711054 0.736916 0.744827 0.748866 0.766825 0.768910 0.774574 0.792915 0.793793 0.811251 0.823988 0.831981 0.861512 0.867617 0.887607 0.891522 0.906139 0.919034 0.923110 0.930951 0.936053 0.944625 0.955359 0.971330 0.990366 0.997218 1.006486 1.014522 1.042529 1.054339 1.059448 1.071661 1.079590 1.088305 1.103963 1.107907 1.121047 1.125783 1.133120 1.169958 1.171800 1.184324 1.215089 1.239206 1.244086 1.278894 1.297883 1.335211 1.393344 1.461614 1.687042 1.754579 1.794022 1.834116 1.836757 1.848399 1.894317 1.914015 2.108878 2.163913 2.168771 22.208838 22.249668 22.337821 22.392866 22.489460 22.515474 22.527946 22.584135 22.613299 22.629853 22.676575 22.744495 41.476746 41.526060 52.894880 52.902056 52.905595 52.920039 52.932246 52.943125 53.000328 53.039185 53.048868 37.166426 37.166465 37.166036 37.166545 37.166329 37.165954 37.166636 37.166749 37.167092 29.116371 29.117977 15.964770 15.964597 15.964790 15.958498 15.959171 15.953081 15.953683 15.954937 15.954456 15.953724 15.953190 15.955388 3.265611 3.306547 3.296399 3.857923 3.866704 3.874072 3.875961 3.869494 3.880459 2.506720 2.503400 1.547565 1.896916 1.765245 1.719160 1.788393 2.772657 2.260404 1.964331 2.381183 1.912872 1.832691 2.131069 2.500040 2.580300 2.662021 2.655769 2.164470 2.704116 2.037028 2.291453 1.659802 1.455465 1.720462 1.595906 1.662007 1.765335 2.863227 2.721067 2.627798 3.008777 2.163768 2.900662 3.003159 3.100598 3.043948 2.867834 3.201025 2.910735 2.499105 3.301485 2.507762 2.736118 3.059177 3.325657 2.848706 2.224593 2.820377 2.619772 2.068793 2.109359 2.167220 2.406205 1.498047 1.336454 2.164047 1.681873 1.481359 2.963739 3.139077 2.095527 3.328459 3.667619 3.248630 2.722906 2.675959 3.584254 3.962236 2.270286 1.823447 1.964174 2.065832 2.076605 1.872334 1.518608 1.873911 1.679102 1.879027 2.456642 1.727792 1.952509 1.935283 2.437022 2.081942 1.615803 2.156736 1.514626 1.626954 1.879301 1.540595 1.717703 1.497067 1.634628 1.543761 1.572693 1.716269 1.781380 1.912788 1.957357 1.716795 2.032238 1.934491 1.862055 1.973508 1.916770 1.844961 1.838555 2.176588 2.093816 1.847960 1.995821 1.905875 2.180383 2.147256 2.107800 1.925200 2.000390 1.997555 2.103073 2.290530 2.439492 2.690388 2.200112 2.992438 2.322464 2.475300 2.567869 2.318600 2.647686 2.760948 2.938305 2.737723 2.947678 2.930348 3.068066 3.191357 3.065188 3.022488 3.102926 3.226473 2.958633 2.987634 3.087357 3.196698 3.086585 3.079209 3.006161 3.178386 2.971620 3.148350 3.017116 3.223341 3.280103 3.197148 3.288489 3.220077 3.216536 3.221589 3.201984 3.133475 3.262849 3.337395 3.291277 3.205718 3.276051 3.391368 3.354682 3.314564 3.282799 3.225305 3.253948 3.351938 3.235993 3.503625 3.114869 3.299707 2.904615 3.139102 3.076078 3.046084 3.068014 4.828194 5.335204 6.244464 6.329441 6.354984 6.346882 6.444702 6.441884 6.423065 6.480738 6.530217 57.395131 57.401197 57.390123 57.395541 57.405655 57.410692 57.405662 57.402526 57.379867 57.395515 57.400307 57.384642 105.849043 105.842555 135.438812 135.439786 135.436552 135.438326 135.434087 135.431955 135.436092 135.430286 135.432354 1.503716574282D+03 PT12971.500S Thu May 4 12:07:49 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 F F F F F F F F F O O C C C C C C C C C C C C H H H H H H H H H -0.128716 -0.103913 -0.122631 -0.125061 -0.127493 -0.103340 -0.148492 -0.152064 -0.143912 -0.388916 -0.417491 -0.015494 -0.593482 -0.279071 0.341360 0.351971 0.657727 -0.510768 -0.438141 0.267540 -0.215103 -0.395836 0.235602 0.277751 0.257862 0.250834 0.380040 0.276209 0.251904 0.345268 0.243942 0.271914 0.00000 -24.32938 -24.31623 -24.31487 -24.30890 -18.82026 -18.79993 -10.18753 -10.18284 -10.16458 -10.06047 -10.00682 -9.96979 -9.96287 -9.95982 -9.95514 -9.95355 -9.95341 -9.95156 -1.22886 -1.21963 -1.19847 -1.15114 -1.14896 -1.14209 -1.14071 -1.12480 -1.11722 -1.00365 -0.96987 -0.83402 -0.79634 -0.76200 -0.73778 -0.70466 -0.67896 -0.65917 -0.63852 -0.61112 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98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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|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 -24.34097 -24.33957 -24.33794 -24.33154 -24.33072 -24.32938 -24.31623 -24.31487 -24.30890 -18.82026 -18.79993 -10.18753 -10.18284 -10.16458 -10.06047 -10.00682 -9.96979 -9.96287 -9.95982 -9.95514 -9.95355 -9.95341 -9.95156 -1.22886 -1.21963 -1.19847 -1.15114 -1.14896 -1.14209 -1.14071 -1.12480 -1.11722 -1.00365 -0.96987 -0.83402 -0.79634 -0.76200 -0.73778 -0.70466 -0.67896 -0.65917 -0.63852 -0.61112 -0.59211 -0.57696 -0.57068 -0.56230 -0.55152 -0.54396 -0.53383 -0.52916 -0.52484 -0.52058 -0.51153 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2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13103 0.86121 1.03286 0.90916 1.32168 1.19793 1.38940 0.44336 0.37101 0.48574 1.13104 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0.73353 0.12843 0.16928 0.01653 1.17487 0.81376 0.81756 0.27304 0.74846 0.83670 0.69609 0.07735 0.09197 0.06973 1.17492 0.81374 0.82071 0.30067 0.75199 0.82838 0.68957 0.07294 0.09021 0.07372 1.17437 0.81389 0.75321 0.40776 0.87665 0.86136 0.85781 -0.08060 -0.09523 -0.01698 1.17436 0.81388 0.75036 0.60370 0.87547 0.86396 0.87794 0.09740 0.21153 0.18316 1.17439 0.81397 0.75189 0.57278 0.90267 0.85714 0.85507 0.17741 0.20206 0.14293 1.17429 0.81401 0.75530 0.41153 0.87692 0.85812 0.89429 -0.07339 0.03477 -0.02978 1.17441 0.81411 0.75650 0.52632 0.87496 0.85983 0.87197 0.00588 0.14530 0.17572 1.17439 0.81402 0.75495 0.57897 0.91269 0.83776 0.85778 0.17702 0.09546 0.13252 1.17488 0.81369 0.81317 0.37228 0.81154 0.77818 0.69376 0.09931 0.09721 0.09390 0.50539 0.20410 0.50745 0.23254 0.51601 0.22968 0.47039 0.15543 0.50711 0.19721 0.51261 0.20779 0.48554 0.15995 0.51335 0.23784 0.51063 0.21871 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 F F F F F F F F F O O C C C C C C C C C C C C H H H H H H H H H -0.143391 -0.118516 -0.155626 -0.151091 -0.165445 -0.119991 -0.162612 -0.161418 -0.159869 -0.394937 -0.445800 0.008630 -0.539801 -0.243163 0.400471 0.383148 0.447762 -0.451749 -0.450314 0.283935 -0.204985 -0.335565 0.252071 0.290503 0.260007 0.254304 0.374181 0.295680 0.279599 0.354506 0.248811 0.270663 0.00000 -6.01716064e-02 1.45855378e+00 -4.51840642e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1529 3.7073 -1.1485 3.8841 -154.2392 -132.0818 -125.9360 4.3090 15.7761 4.3490 -16.8202 5.3372 11.4830 4.3090 15.7761 4.3490 -27.4549 2.7394 -1.2788 3.3286 27.5021 25.4032 -6.9705 8.5380 14.5963 15.3603 -7320.8512 -1496.0626 -946.1958 143.5121 233.9654 28.2867 -14.3862 216.6964 -36.9268 -1434.4772 -1304.1752 -407.3258 24.0896 68.6354 8.2170 0 -1510.1643527 5.161E-9 8.625E-6 -12.5054039,3.9680851,8.5373188,3.2036621,11.729141,3.233348 C01 [X(C12H9F9O2)] -0.0601716 1.4585538 -0.4518406 @ -0.000007327 0.000003821 -0.000004554 -0.000007025 -0.000001284 0.000007471 -0.000009599 0.000000745 -0.000011200 -0.000012213 0.000010524 -0.000029423 -0.000007849 -0.000012531 -0.000007837 0.000008522 0.000002325 -0.000015374 -0.000004363 -0.000005644 0.000001123 0.000000185 -0.000008535 -0.000003754 -0.000012804 -0.000005401 0.000010561 0.000003423 0.000002046 -0.000000573 0.000003611 -0.000006184 -0.000008148 -0.000009397 -0.000008998 0.000000304 0.000008106 0.000011262 -0.000004097 -0.000002920 -0.000000530 0.000007283 0.000020190 0.000003786 -0.000020253 0.000013367 0.000009546 0.000044721 0.000000425 0.000000993 0.000000943 -0.000003154 0.000002108 0.000005780 0.000002920 -0.000001485 0.000007255 -0.000003432 0.000001662 -0.000005782 -0.000002508 -0.000001842 0.000003571 0.000001976 -0.000002910 0.000003649 0.000017746 0.000003796 0.000007402 -0.000000680 -0.000000914 -0.000001570 0.000001138 0.000001839 -0.000003126 0.000000020 0.000001295 0.000000449 -0.000004738 -0.000002474 0.000002591 0.000002472 -0.000000402 0.000000381 0.000002097 0.000001081 0.000002234 0.000003263 0.000010564 -0.000001176 0.000000001 -0.000004003 0.000005263 -0.000001455 -0.000004257 0.000005887 347.1128287999998 AuxInfo=1/0/N:21,19,22,18,13,17,20,14,12,23,15,16,7,8,9,1,2,3,4,5,6,11,10/E:(11,12)(13,14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:32FFFFFFFFFOOCCCCCC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s11s13;s1s2s3s12;s4s5s6s12;s14;s17;s17;s18;s19;s20s21;s7s8s9s20;s13;s13;s14;s10;s18;s19;s11;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000036954 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H9F9O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.1128287999998 0 1 AuxInfo=1/0/N:21,19,22,18,13,17,20,14,12,23,15,16,7,8,9,1,2,3,4,5,6,11,10/E:(11,12)(13,14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:32FFFFFFFFFOOCCCCCC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s11s13;s1s2s3s12;s4s5s6s12;s14;s17;s17;s18;s19;s20s21;s7s8s9s20;s13;s13;s14;s10;s18;s19;s11;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25446.inp" -scrdir="/scratch/" chk=000036954-Freq.chk nprocshared=8 mem=31GB #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 000036954 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 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000066 0.080965 0.030125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.219216e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2207.3315900979 248 588 248 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.1128287999998 AuxInfo=1/0/N:21,19,22,18,13,17,20,14,12,23,15,16,7,8,9,1,2,3,4,5,6,11,10/E:(11,12)(13,14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:32FFFFFFFFFOOCCCCCC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s11s13;s1s2s3s12;s4s5s6s12;s14;s17;s17;s18;s19;s20s21;s7s8s9s20;s13;s13;s14;s10;s18;s19;s11;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.253246 0.000000 2.268956 2.269713 0.000000 4.375108 3.952166 2.880692 0.000000 4.882381 4.213902 4.278918 2.265370 0.000000 4.236591 2.725802 3.104726 2.263961 2.258863 0.000000 7.200799 8.348228 8.980136 9.063592 7.831144 9.077206 0.000000 5.992242 7.622867 7.767518 8.143140 7.455382 8.553606 2.272403 0.000000 7.777150 9.163016 9.266733 8.990869 7.986643 9.542500 2.263580 2.265562 0.000000 2.901777 2.710594 3.636581 3.703135 2.748129 3.028553 6.120742 5.695538 6.826362 0.000000 5.004379 6.233308 5.207149 4.311917 4.458377 5.859866 6.378986 4.993395 5.460021 4.540236 0.000000 2.445619 2.480332 2.454811 2.488430 2.448900 2.494648 7.015422 6.180357 7.357881 1.444649 3.893158 0.000000 2.814562 3.790837 3.000334 2.828990 3.150553 3.811889 6.600545 5.399047 6.512340 2.529070 2.444046 1.555389 0.000000 4.298499 5.123296 4.458385 3.353361 3.074166 4.562623 6.166342 5.144338 5.717947 3.212999 1.474638 2.667572 1.561275 0.000000 1.408491 1.392573 1.418366 3.200479 3.788443 2.853909 7.798573 6.795038 8.316677 2.375403 4.960395 1.565616 2.531242 3.990881 0.000000 3.808932 3.079846 2.886526 1.415534 1.419967 1.395261 8.176960 7.506967 8.403650 2.454255 4.475401 1.574638 2.577116 3.188435 2.566922 0.000000 4.790962 5.575553 5.467636 4.533621 3.514290 5.200915 4.827522 4.215890 4.544307 3.122259 2.386995 3.276734 2.584751 1.526154 4.652102 3.964765 0.000000 4.955699 6.148548 6.106128 5.698518 4.840118 6.302252 3.666641 2.813630 3.314740 3.792127 2.796884 4.100829 3.265759 2.539918 5.207345 5.114805 1.416193 0.000000 5.636849 5.937901 6.179230 4.867223 3.218463 5.161470 5.045765 5.051462 5.004333 3.299598 3.605353 3.787060 3.589885 2.566795 5.274116 4.103008 1.417368 2.445722 0.000000 5.893159 6.953445 7.253552 6.872291 5.682145 7.185465 2.428689 2.431385 2.434827 4.467315 4.146008 5.125382 4.547824 3.837951 6.202374 6.118897 2.445702 1.409777 2.812780 0.000000 6.478226 6.771750 7.319956 6.210165 4.396964 6.218006 4.228087 4.845402 4.468377 4.064131 4.736517 4.884947 4.792475 3.865553 6.262795 5.312038 2.458370 2.828016 1.415355 2.436655 0.000000 6.596254 7.242887 7.803055 7.101348 5.509965 7.157225 2.844588 3.701727 3.229428 4.592829 4.961571 5.467280 5.190556 4.368868 6.679693 6.212316 2.842821 2.458726 2.448974 1.416259 1.408899 0.000000 6.583940 7.906177 8.205961 8.157446 7.120272 8.481680 1.416451 1.413050 1.423898 5.629232 5.082904 6.284285 5.617088 5.059918 7.153980 7.433974 3.822432 2.521538 4.316461 1.504548 3.810356 2.520293 0.000000 2.395468 3.951952 3.336946 3.869571 4.101888 4.614535 5.978832 4.578047 5.975026 2.755678 2.668642 2.158140 1.103771 2.168148 2.698179 3.513805 2.764440 2.936263 3.948693 4.172068 4.941127 5.039113 5.011458 0.000000 3.076062 4.062826 2.620840 2.512458 3.604316 3.975541 7.583324 6.199343 7.330491 3.440493 2.617876 2.168450 1.105620 2.176892 2.718261 2.802384 3.507238 4.177294 4.521351 5.525464 5.796301 6.223690 6.528271 1.783240 0.000000 4.952046 5.373704 4.662533 2.837272 2.462665 4.220095 6.989653 6.156440 6.511017 3.560481 2.127899 2.925257 2.207996 1.107096 4.348220 2.853913 2.166266 3.432801 2.662647 4.598369 4.068279 4.863856 5.927698 3.094892 2.559197 0.000000 3.592090 3.701893 4.406747 4.047722 2.744685 3.689122 5.394634 5.105722 5.999486 0.995646 4.098103 2.014951 2.577313 2.766955 3.226377 2.888416 2.294790 3.002205 2.359351 3.594895 3.087011 3.639501 4.861351 2.782323 3.624612 3.161462 0.000000 4.730016 6.269022 5.958515 5.873616 5.420693 6.680406 4.008569 2.494823 3.423479 4.246461 2.528615 4.306169 3.206470 2.729890 5.193059 5.458467 2.174997 1.093764 3.435814 2.179725 3.921431 3.450512 2.737300 2.628420 3.945730 3.768695 3.638804 0.000000 5.927037 5.891225 6.088447 4.350070 2.487102 4.623592 6.112945 6.120496 6.057710 3.433402 3.954845 3.758598 3.772675 2.779997 5.307116 3.636985 2.180753 3.439237 1.094975 3.907573 2.176314 3.437338 5.410868 4.390879 4.571806 2.431464 2.663011 4.341861 0.000000 5.187158 6.375410 5.023219 4.051324 4.659516 5.883196 7.346911 5.862625 6.388048 5.026852 0.991438 4.124620 2.672558 2.034991 5.052830 4.523115 3.264226 3.771601 4.394613 5.133933 5.614861 5.928830 6.043190 3.046152 2.420505 2.366730 4.730985 3.427163 4.565889 0.000000 7.280865 7.299247 8.010540 6.721233 4.691865 6.521524 4.891529 5.815535 5.267719 4.652388 5.687275 5.556449 5.657197 4.742687 6.942783 5.769098 3.447422 3.922193 2.177792 3.430707 1.094194 2.172201 4.689718 5.900276 6.641556 4.759045 3.745304 5.015542 2.502213 6.516701 0.000000 7.457719 8.055566 8.777256 8.138278 6.450851 8.050459 2.547030 4.046163 3.283854 5.451210 6.017472 6.443862 6.245789 5.462973 7.594922 7.189378 3.936991 3.447745 3.444085 2.182320 2.179885 1.094234 2.727423 6.039167 7.292359 5.940315 4.537566 4.351888 4.344943 6.992393 2.511126 0.000000 C12H9F9O2 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 0 347.1128287999998 AuxInfo=1/0/N:21,19,22,18,13,17,20,14,12,23,15,16,7,8,9,1,2,3,4,5,6,11,10/E:(11,12)(13,14,15)(16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:32FFFFFFFFFOOCCCCCC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s11s13;s1s2s3s12;s4s5s6s12;s14;s17;s17;s18;s19;s20s21;s7s8s9s20;s13;s13;s14;s10;s18;s19;s11;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4444644 0.1318768 0.1233238 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= 12246 NPrTT= 64771 LenC2= 10203 LenP2D= 32808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.84D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 238 238 239 239 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1509.71901283912 -1509.64851244188 0.070500397244 -1510.13897178459 -0.490459342717 -1510.15654328172 -0.017571497124 -1510.16349001042 -0.006946728705 -1510.16425327697 -0.000763266552 -1510.16429249776 -0.000039220790 -1510.16429622494 -0.000003727173 -1510.16426922428 0.000027000654 -1510.16427026309 -0.000001038810 -1510.16426995145 0.000000311642 -1510.16427065663 -0.000000705177 -1510.16427066787 -0.000000011242 -1510.16427066833 -0.000000000459 -1510.16427066849 -0.000000000162 -1510.16427066848 0.000000000010 -1510.16427067 16 1.503717105096e+03 -7.981378135756e+03 2.760165169894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605128. IVT= 207002 IEndB= 207002 NGot= 4160749568 MDV= 3683863441 LenX= 3683863441 LenY= 3683801496 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484407922. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.43D-14 1.01D-09 XBig12= 2.18D+02 6.33D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.43D-14 1.01D-09 XBig12= 5.57D+01 9.04D-01. 96 vectors produced by pass 2 Test12= 1.43D-14 1.01D-09 XBig12= 2.86D-01 4.97D-02. 96 vectors produced by pass 3 Test12= 1.43D-14 1.01D-09 XBig12= 3.46D-04 2.18D-03. 89 vectors produced by pass 4 Test12= 1.43D-14 1.01D-09 XBig12= 7.56D-08 1.75D-05. 14 vectors produced by pass 5 Test12= 1.43D-14 1.01D-09 XBig12= 7.47D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.01D-09 XBig12= 2.74D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 490 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.367 5.620 120.161 -15.169 14.384 126.993 267.485 24.465 220.042 -35.552 40.677 244.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2056.100S Thu May 4 18:31:19 2017 -24.34096 -24.33959 -24.33794 -24.33153 -24.33072 -24.32938 -24.31623 -24.31487 -24.30891 -18.82026 -18.79992 -10.18753 -10.18284 -10.16458 -10.06046 -10.00681 -9.96979 -9.96286 -9.95981 -9.95514 -9.95353 -9.95339 -9.95156 -1.22886 -1.21963 -1.19847 -1.15114 -1.14896 -1.14209 -1.14071 -1.12480 -1.11723 -1.00365 -0.96986 -0.83399 -0.79633 -0.76201 -0.73778 -0.70466 -0.67896 -0.65917 -0.63852 -0.61112 -0.59212 -0.57695 -0.57068 -0.56230 -0.55152 -0.54396 -0.53383 -0.52915 -0.52484 -0.52057 -0.51154 -0.49841 -0.47992 -0.47515 -0.45482 -0.44203 -0.42991 -0.42803 -0.42353 -0.41617 -0.41600 -0.41302 -0.40442 -0.39995 -0.39818 -0.39578 -0.39355 -0.38502 -0.38346 -0.38022 -0.37898 -0.37645 -0.37492 -0.37134 -0.36843 -0.36423 -0.36018 -0.35390 -0.35129 -0.34496 -0.33646 -0.31899 -0.28878 -0.27739 -0.27166 -0.26052 -0.10010 -0.08820 -0.04233 -0.01469 0.00219 0.00893 0.01138 0.01853 0.02149 0.02300 0.03054 0.03267 0.06056 0.07121 0.07591 0.08402 0.09649 0.10050 0.10673 0.11268 0.12258 0.13085 0.13292 0.14559 0.15472 0.16770 0.17338 0.17728 0.19166 0.19823 0.21895 0.22708 0.23333 0.23751 0.24756 0.25146 0.25960 0.26854 0.28333 0.29366 0.29448 0.30551 0.30926 0.31360 0.32155 0.33178 0.34409 0.34908 0.35610 0.36328 0.36711 0.36838 0.38250 0.39510 0.40517 0.42539 0.42658 0.43854 0.44544 0.45250 0.45639 0.48579 0.49527 0.53478 0.54585 0.56533 0.58626 0.58881 0.60797 0.63602 0.64876 0.66020 0.66458 0.68614 0.70204 0.71107 0.73692 0.74482 0.74887 0.76682 0.76891 0.77458 0.79292 0.79380 0.81125 0.82399 0.83198 0.86150 0.86762 0.88763 0.89153 0.90614 0.91904 0.92312 0.93095 0.93606 0.94463 0.95536 0.97132 0.99037 0.99719 1.00649 1.01450 1.04252 1.05434 1.05945 1.07166 1.07958 1.08831 1.10395 1.10791 1.12105 1.12580 1.13312 1.16995 1.17179 1.18431 1.21512 1.23922 1.24411 1.27890 1.29789 1.33522 1.39333 1.46161 1.68706 1.75458 1.79402 1.83409 1.83678 1.84841 1.89432 1.91401 2.10886 2.16392 2.16878 22.20884 22.24967 22.33782 22.39287 22.48946 22.51548 22.52795 22.58414 22.61330 22.62986 22.67659 22.74450 41.47675 41.52606 52.89487 52.90205 52.90560 52.92004 52.93225 52.94313 53.00033 53.03919 53.04887 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 F F F F F F F F F O O C C C C C C C C C C C C H H H H H H H H H -0.143372 -0.118536 -0.155631 -0.151109 -0.165421 -0.120015 -0.162632 -0.161430 -0.159869 -0.394940 -0.445811 0.008434 -0.539321 -0.243223 0.400443 0.383217 0.448024 -0.451642 -0.450642 0.283832 -0.204967 -0.335449 0.252141 0.290396 0.259952 0.254220 0.374147 0.295653 0.279624 0.354506 0.248809 0.270613 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 22 23 F F F F F F F F F O O C C C C C C C C C C C C -0.143372 -0.118536 -0.155631 -0.151109 -0.165421 -0.120015 -0.162632 -0.161430 -0.159869 -0.020793 -0.091304 0.008434 0.011027 0.010997 0.400443 0.383217 0.448024 -0.155989 -0.171019 0.283832 0.043843 -0.064836 0.252141 0.00000 -7.99129763e-02 -1.40923473e+00 5.85461534e-01 1.66367416e+02 5.62049268e+00 1.20160795e+02 -1.51691520e+01 1.43838063e+01 1.26993329e+02 -10.6403 -5.0185 -0.0010 -0.0009 -0.0008 5.8070 14.9143 16.8432 34.5738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7447 16.7585 34.4262 48.3707 56.4976 69.3193 96.3959 115.1185 120.9540 143.0790 156.2912 196.8290 222.2308 232.3422 254.3534 272.0247 279.8843 294.0968 295.9212 300.9701 313.8521 321.1173 328.2147 355.6341 365.7570 371.9695 402.5498 429.7321 452.5168 461.0782 465.7898 490.9652 511.0984 513.9174 556.9223 583.3861 609.1369 614.9012 633.5453 643.9957 688.0089 698.9990 704.4789 813.1764 820.0788 848.1162 897.7149 926.8483 942.9250 977.2512 982.3011 990.2800 992.7376 997.1552 1001.3401 1008.7828 1019.4608 1048.7706 1054.5080 1068.2924 1087.1955 1103.8328 1116.0244 1149.7962 1155.6606 1160.9399 1193.9191 1206.6472 1247.2511 1285.1847 1303.2080 1315.0740 1346.4158 1365.1866 1386.8527 1410.3432 1443.3599 1447.4271 1479.9550 1598.2431 1620.7186 3014.0239 3020.9795 3090.5995 3148.4016 3161.9795 3172.4066 3178.3874 3467.1344 3557.2547 13.2774 12.2569 12.1265 14.3430 9.6482 8.7265 11.1637 7.0567 7.5166 7.4826 12.3783 6.5175 6.8279 7.3231 8.8686 9.1360 5.5590 1.5035 9.9888 3.7253 6.2221 7.5616 3.2682 1.4492 7.5399 3.2570 9.4424 6.0791 5.6613 13.8949 11.3187 12.0627 6.1818 7.1526 8.5005 4.3395 11.6131 9.7110 7.3793 7.8900 6.9495 6.5215 2.1868 1.9518 2.5408 5.9477 3.6339 1.5520 1.4619 6.2233 5.1813 6.2263 8.4983 3.2393 1.5448 4.4424 6.0335 5.9558 4.4540 8.6153 8.2239 2.9171 2.6714 3.5596 1.4248 6.1815 1.1009 1.3760 1.4956 2.9562 1.2307 1.3898 1.2678 1.7693 4.3922 1.6777 2.6884 1.1149 2.5017 6.0003 6.1016 1.0834 1.0620 1.1021 1.0875 1.0923 1.0926 1.0993 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