Gaussian 09 GINC-KIMIK2133 CBGUSER 000090430 EM64L-G09RevD.01 16-Jun-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 349.9379999999999 0 1 AuxInfo=1/0/N:13,10,9,11,14,12,17,16,19,18,20,15,2,1,4,3,7,8,6,5/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:30ClClClClOO1OO1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s5s9;;s10;s12;s5s6s12;s1s12;s2s14;s3s16;s4s17s18;s7s8s14;s9;s9;s10;s10;s11;s11;s13;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14044.inp" -scrdir="/scratch/" chk=000090430.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090430 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 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 3 3 3 3 0 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 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 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 18 16 17 18 19 11 15 15 20 30 20 10 11 21 22 13 23 24 25 26 14 15 16 27 28 29 17 20 18 19 19 1.7399 1.7398 1.7424 1.7423 1.4209 1.3621 1.2212 1.3578 0.981 1.2304 1.5259 1.5221 1.0972 1.0973 1.5203 1.0963 1.0962 1.0966 1.0964 1.3844 1.4846 1.3839 1.0946 1.0946 1.0946 1.3949 1.4631 1.3949 1.395 1.3947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 20 10 10 10 11 11 21 9 9 9 13 13 23 5 5 5 9 9 25 14 14 15 10 10 10 27 27 28 12 12 17 5 5 6 1 1 12 2 2 14 3 3 16 4 4 17 7 7 8 5 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 30 11 21 22 21 22 22 13 23 24 23 24 24 9 25 26 25 26 26 15 16 16 27 28 29 28 29 29 17 20 20 6 12 12 12 18 18 14 19 19 16 19 19 17 18 18 8 14 14 116.0826 111.8969 111.6746 110.2954 110.2504 109.4131 109.2084 105.8239 111.5015 109.8853 109.8543 109.0405 109.2448 107.2114 108.8526 109.3662 109.4572 110.0276 110.0144 109.1078 118.404 121.542 120.054 111.0074 110.9897 110.2547 108.3145 108.0781 108.0907 119.2252 119.9614 120.8134 125.9435 110.7912 123.2652 119.6996 121.0635 119.2369 118.9382 121.0654 119.9964 119.815 120.1854 119.9996 119.8094 120.1907 119.9999 122.7745 112.1406 125.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 30 30 11 11 11 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 15 15 16 16 14 14 16 16 14 14 15 15 12 12 20 20 12 12 17 17 1 1 12 12 2 2 14 14 3 3 16 16 5 5 5 5 5 7 7 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 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 15 15 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 9 25 26 6 12 8 14 13 23 24 13 23 24 13 23 24 5 25 26 5 25 26 5 25 26 27 28 29 27 28 29 27 28 29 17 20 17 20 5 6 5 6 1 18 1 18 2 19 2 19 7 8 7 8 3 19 3 19 4 18 4 18 4 17 4 17 179.9933 59.7542 -59.7291 0.0147 -179.9373 -0.1231 179.9292 178.2373 57.2158 -60.5045 -59.8708 179.1077 61.3874 56.6372 -64.3843 177.8954 -179.3543 -59.5249 60.7128 58.2467 178.0762 -61.6862 -57.1539 62.6756 -177.0868 -60.3427 60.1785 179.9201 61.1704 -178.3083 -58.5668 178.045 -61.4338 58.3077 179.9955 0.0025 -0.0022 -179.9953 89.9563 -89.9972 -90.046 90.0006 -179.9972 0.0019 0.0051 -179.9958 -179.9835 0.0071 0.0095 -179.9999 -90.0663 89.9874 89.9407 -90.0056 0.0113 179.9927 -179.9878 -0.0064 -0.0579 179.9788 179.9517 -0.0116 0.0294 179.9926 -179.9519 0.0113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 59786 LenC2= 9825 LenP2D= 29766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.70D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00312 0.00467 0.00493 0.00885 0.01286 0.01869 0.01982 0.02084 0.02155 0.02163 0.02172 0.02191 0.02206 0.02255 0.02711 0.03019 0.03630 0.03705 0.04762 0.04877 0.04921 0.05030 0.05314 0.05575 0.05609 0.05874 0.08192 0.08324 0.10972 0.12046 0.12170 0.13607 0.15786 0.15990 0.16011 0.16057 0.18720 0.21552 0.21796 0.22013 0.22779 0.23724 0.24232 0.24838 0.24999 0.25025 0.25040 0.25187 0.25638 0.25802 0.26414 0.26856 0.28793 0.29561 0.30002 0.30442 0.30874 0.31240 0.31451 0.32429 0.33675 0.33993 0.34043 0.34097 0.34123 0.34180 0.34256 0.34288 0.34299 0.34380 0.35264 0.37801 0.43036 0.45356 0.46587 0.48241 0.49957 0.50424 0.51406 0.52707 0.56632 0.89532 0.93215 RFO step: Lambda=-4.83152844D-08. 1 2 3 0.00121959 0.00000116 0.00000000 0.00000099 0.00000005 0.00000005 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 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 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 3.40386 3.40989 3.39185 3.39173 2.83393 2.62330 2.35700 2.62365 1.88238 2.36052 2.92536 2.88592 2.09140 2.09221 2.91700 2.09527 2.09516 2.08940 2.08898 2.68776 2.85544 2.67127 2.09017 2.09003 2.08797 2.67009 2.85080 2.67351 2.67255 2.67448 2.02150 1.91224 1.94522 1.91729 1.91436 1.90919 1.90882 1.86730 1.95924 1.91123 1.91058 1.91123 1.91140 1.85737 1.87043 1.87916 1.88685 1.96576 1.96312 1.89507 2.08910 2.08495 2.10890 1.93768 1.93819 1.94191 1.87991 1.88150 1.88205 2.08919 2.07577 2.11631 2.17546 1.91955 2.18815 2.09558 2.08070 2.10632 2.09746 2.07878 2.10606 2.10007 2.09231 2.09080 2.10065 2.09422 2.08831 2.15427 1.94830 2.18057 -3.13669 1.02761 -1.01665 0.09376 -3.03982 0.04605 -3.10531 3.12936 1.00268 -1.02737 -1.03489 3.12161 1.09155 1.01287 -1.11381 3.13932 3.13476 -1.08502 1.06344 1.01113 3.07454 -1.06019 -1.02871 1.03470 -3.10003 -1.04962 1.04144 3.13802 1.07706 -3.11506 -1.01848 3.10759 -1.08454 1.01204 3.07848 0.00263 -0.04023 -3.11607 0.93666 -2.19685 -2.22814 0.92153 -3.08639 0.01790 0.07836 -3.10054 -3.06365 0.03230 0.01063 3.10658 -2.13814 0.99350 1.07026 -2.08128 -0.02516 3.11739 -3.12976 0.01279 -0.04344 3.09487 -3.13987 -0.00156 -0.02332 3.12154 3.11732 -0.02100 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00012 0.00005 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00015 0.00004 0.00005 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00008 0.00001 0.00008 0.00001 0.00000 0.00000 0.00009 0.00003 -0.00004 -0.00005 0.00008 0.00002 0.00003 -0.00004 0.00001 -0.00001 0.00006 -0.00006 0.00004 0.00004 -0.00004 0.00004 -0.00001 -0.00002 0.00000 0.00003 -0.00008 0.00003 -0.00005 0.00005 0.00002 0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00005 0.00008 0.00014 -0.00022 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00012 0.00009 0.00035 0.00043 0.00044 0.00016 0.00021 0.00000 -0.00010 0.00081 0.00083 0.00084 0.00087 0.00089 0.00089 0.00092 0.00094 0.00095 0.00039 0.00029 0.00031 0.00036 0.00026 0.00028 0.00031 0.00021 0.00023 0.00034 0.00036 0.00036 0.00030 0.00033 0.00032 0.00028 0.00031 0.00030 -0.00039 -0.00051 -0.00013 -0.00025 0.00022 0.00028 -0.00004 0.00002 0.00002 0.00010 0.00028 0.00036 0.00011 0.00004 0.00024 0.00017 0.00015 0.00005 0.00003 -0.00007 0.00004 0.00009 -0.00004 0.00001 0.00003 0.00000 0.00010 0.00007 -0.00007 -0.00004 -0.00013 -0.00010 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00017 0.00004 0.00006 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00008 -0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00005 0.00000 -0.00005 0.00000 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00006 0.00009 -0.00002 0.00007 -0.00010 0.00003 0.00010 -0.00010 0.00000 -0.00004 0.00000 0.00003 0.00087 0.00093 0.00094 -0.00007 -0.00002 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00002 0.00002 0.00002 0.00001 0.00047 0.00043 0.00042 0.00046 0.00041 0.00041 0.00046 0.00041 0.00041 0.00038 0.00038 0.00038 0.00038 0.00038 0.00039 0.00038 0.00038 0.00039 0.00028 0.00031 0.00006 0.00010 -0.00056 -0.00050 -0.00033 -0.00028 0.00023 -0.00003 0.00001 -0.00025 -0.00018 -0.00001 -0.00022 -0.00004 0.00021 0.00018 0.00024 0.00021 -0.00012 -0.00031 0.00015 -0.00005 0.00000 0.00010 -0.00017 -0.00007 0.00000 -0.00009 0.00019 0.00010 -0.00003 0.00001 0.00002 0.00001 -0.00004 -0.00031 0.00009 0.00011 0.00000 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00010 0.00001 0.00007 0.00001 0.00000 0.00000 0.00006 0.00004 -0.00007 -0.00006 0.00005 0.00010 0.00001 -0.00005 0.00001 -0.00002 0.00009 -0.00006 0.00003 0.00003 -0.00004 0.00005 0.00000 -0.00004 0.00000 0.00003 -0.00009 0.00004 -0.00010 0.00010 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00005 -0.00007 0.00007 0.00017 -0.00024 -0.00002 0.00005 -0.00004 -0.00004 0.00008 -0.00003 0.00008 -0.00011 0.00003 0.00009 -0.00009 0.00000 -0.00001 -0.00012 0.00012 0.00122 0.00137 0.00138 0.00009 0.00020 0.00004 -0.00009 0.00082 0.00084 0.00083 0.00091 0.00092 0.00091 0.00094 0.00096 0.00095 0.00086 0.00071 0.00074 0.00082 0.00067 0.00069 0.00077 0.00062 0.00064 0.00072 0.00074 0.00074 0.00068 0.00070 0.00071 0.00066 0.00068 0.00069 -0.00011 -0.00019 -0.00007 -0.00015 -0.00033 -0.00022 -0.00037 -0.00027 0.00025 0.00007 0.00029 0.00011 -0.00007 0.00004 0.00002 0.00013 0.00036 0.00023 0.00027 0.00014 -0.00008 -0.00022 0.00010 -0.00003 0.00004 0.00010 -0.00007 -0.00001 -0.00007 -0.00013 0.00007 0.00000 3.40384 3.40990 3.39187 3.39174 2.83389 2.62299 2.35709 2.62376 1.88239 2.36045 2.92536 2.88592 2.09139 2.09220 2.91700 2.09528 2.09517 2.08942 2.08895 2.68766 2.85545 2.67134 2.09018 2.09003 2.08797 2.67015 2.85084 2.67344 2.67249 2.67453 2.02160 1.91224 1.94517 1.91730 1.91434 1.90927 1.90876 1.86733 1.95926 1.91119 1.91063 1.91123 1.91137 1.85738 1.87046 1.87906 1.88689 1.96566 1.96321 1.89509 2.08908 2.08496 2.10891 1.93769 1.93821 1.94188 1.87991 1.88149 1.88205 2.08922 2.07581 2.11624 2.17553 1.91972 2.18791 2.09556 2.08075 2.10628 2.09742 2.07885 2.10603 2.10015 2.09220 2.09083 2.10074 2.09413 2.08831 2.15426 1.94818 2.18070 -3.13547 1.02898 -1.01528 0.09385 -3.03963 0.04610 -3.10540 3.13019 1.00351 -1.02654 -1.03399 3.12253 1.09247 1.01382 -1.11285 3.14027 3.13562 -1.08430 1.06418 1.01195 3.07521 -1.05950 -1.02795 1.03531 -3.09939 -1.04890 1.04218 3.13876 1.07774 -3.11436 -1.01778 3.10825 -1.08385 1.01273 3.07837 0.00244 -0.04030 -3.11622 0.93633 -2.19707 -2.22851 0.92127 -3.08614 0.01797 0.07865 -3.10043 -3.06371 0.03234 0.01065 3.10671 -2.13778 0.99373 1.07053 -2.08115 -0.02524 3.11718 -3.12966 0.01275 -0.04341 3.09497 -3.13994 -0.00157 -0.02339 3.12141 3.11739 -0.02100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000014 0.005350 0.001220 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.936385e-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 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 18 16 17 18 19 11 15 15 20 30 20 10 11 21 22 13 23 24 25 26 14 15 16 27 28 29 17 20 18 19 19 1.8012 1.8044 1.7949 1.7948 1.4997 1.3882 1.2473 1.3884 0.9961 1.2491 1.548 1.5272 1.1067 1.1071 1.5436 1.1088 1.1087 1.1057 1.1054 1.4223 1.511 1.4136 1.1061 1.106 1.1049 1.4129 1.5086 1.4148 1.4143 1.4153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 20 10 10 10 11 11 21 9 9 9 13 13 23 5 5 5 9 9 25 14 14 15 10 10 10 27 27 28 12 12 17 5 5 6 1 1 12 2 2 14 3 3 16 4 4 17 7 7 8 5 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 30 11 21 22 21 22 22 13 23 24 23 24 24 9 25 26 25 26 26 15 16 16 27 28 29 28 29 29 17 20 20 6 12 12 12 18 18 14 19 19 16 19 19 17 18 18 8 14 14 115.8237 109.5631 111.4526 109.8523 109.6849 109.3882 109.3676 106.9885 112.2559 109.5052 109.4681 109.5056 109.5154 106.4197 107.1679 107.6678 108.1083 112.6295 112.4783 108.5795 119.6968 119.4587 120.8313 111.021 111.05 111.2633 107.7111 107.8021 107.8335 119.7017 118.9326 121.2556 124.6444 109.9821 125.3717 120.0677 119.2152 120.6831 120.1755 119.1052 120.6686 120.3253 119.8806 119.794 120.3581 119.9901 119.6515 123.4306 111.6291 124.9377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 30 30 11 11 11 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 15 15 16 16 14 14 16 16 14 14 15 15 12 12 20 20 12 12 17 17 1 1 12 12 2 2 14 14 3 3 16 5 5 5 5 5 7 7 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 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 11 11 11 15 15 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 9 25 26 6 12 8 14 13 23 24 13 23 24 13 23 24 5 25 26 5 25 26 5 25 26 27 28 29 27 28 29 27 28 29 17 20 17 20 5 6 5 6 1 18 1 18 2 19 2 19 7 8 7 8 3 19 3 19 4 18 4 18 4 17 4 -179.7193 58.8778 -58.25 5.3721 -174.1691 2.6387 -177.9213 179.2993 57.4492 -58.8641 -59.2951 178.8548 62.5414 58.0334 -63.8167 179.8699 179.6085 -62.1668 60.9306 57.9333 176.158 -60.7445 -58.941 59.2837 -177.6188 -60.1387 59.6702 179.7953 61.7111 -178.4799 -58.3549 178.0517 -62.1394 57.9857 176.3838 0.1508 -2.3048 -178.5378 53.6668 -125.8702 -127.663 52.8 -176.837 1.0257 4.4897 -177.6476 -175.534 1.8507 0.6093 177.994 -122.5063 56.9236 61.3214 -119.2487 -1.4414 178.6135 -179.3222 0.7328 -2.489 177.3229 -179.9014 -0.0895 -1.336 178.8513 178.6093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 349.9379999999999 AuxInfo=1/0/N:13,10,9,11,14,12,17,16,19,18,20,15,2,1,4,3,7,8,6,5/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:30ClClClClOO1OO1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s5s9;;s10;s12;s5s6s12;s1s12;s2s14;s3s16;s4s17s18;s7s8s14;s9;s9;s10;s10;s11;s11;s13;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.268668 0.000000 3.158989 5.450332 0.000000 5.450372 3.158920 3.146975 0.000000 3.479521 5.721890 5.764906 6.602178 0.000000 3.496215 5.831237 5.876105 6.742757 2.302036 0.000000 5.743515 3.486666 6.627192 5.784347 3.307368 4.094455 0.000000 5.861113 3.513151 6.777406 5.906432 4.099406 3.492968 2.272932 0.000000 5.317977 7.727742 7.784678 8.739306 2.394462 4.214698 4.727499 5.928031 0.000000 6.533891 9.119766 9.195356 10.240462 3.756130 5.154030 5.953035 6.991902 1.525934 0.000000 4.417969 6.984562 7.041610 8.016996 1.420924 2.718880 4.178294 4.860414 1.522072 2.522062 0.000000 2.707118 3.992461 4.002706 4.510493 2.344130 2.384234 3.183174 3.262079 4.722759 6.097045 3.662917 0.000000 7.614004 10.005740 10.102218 11.099484 4.912134 6.575561 6.809331 8.150036 2.518014 1.520306 3.872833 7.234892 0.000000 4.008017 2.705701 4.532027 4.018687 3.162459 3.230865 2.341343 2.392523 5.397949 6.778932 4.447803 1.384364 7.840805 0.000000 2.998059 5.164790 5.202037 5.994998 1.362056 1.221230 3.349624 3.379366 3.661122 4.877300 2.361369 1.484641 6.157417 2.464946 0.000000 1.739878 4.529205 2.719964 4.022030 3.184482 3.253689 4.417794 4.534952 5.423358 6.813110 4.475247 1.383947 7.885583 2.415836 2.485455 0.000000 4.529317 1.739767 4.022105 2.719945 4.395733 4.503255 3.201015 3.281994 6.587988 8.026866 5.748992 2.397428 8.996339 1.394854 3.748125 2.789624 0.000000 2.734461 4.027447 1.742365 2.724902 4.411618 4.519676 4.927698 5.061014 6.608832 8.055759 5.770261 2.397214 9.035398 2.789667 3.761663 1.394856 2.415935 0.000000 4.027462 2.734468 2.724856 1.742337 4.904358 5.027326 4.432509 4.551638 7.118303 8.596535 6.309278 2.768161 9.540076 2.416000 4.252703 2.415847 1.394954 1.394729 0.000000 5.164885 2.997972 5.995039 5.201973 3.337973 3.360862 1.357802 1.230389 5.249107 6.481271 4.329961 2.465850 7.541931 1.463145 2.821565 3.748134 2.485409 4.252716 3.761691 0.000000 4.935260 7.919644 7.343013 8.553967 2.630169 4.618056 5.219326 6.527100 1.097231 2.166538 2.151929 4.792960 2.769223 5.600533 3.922660 5.230496 6.665527 6.357774 6.996841 5.714383 0.000000 5.803801 7.264103 7.939807 8.521247 2.618504 4.612395 4.119287 5.635004 1.097319 2.166034 2.149377 4.778778 2.743217 5.190494 3.912754 5.602588 6.315054 6.657923 6.969406 4.888572 1.750614 0.000000 7.070568 9.142674 9.725158 10.556376 4.049516 5.138745 5.834729 6.697474 2.160626 1.096281 2.746037 6.318173 2.144907 6.866528 5.023374 7.201526 8.173818 8.457208 8.888106 6.352584 3.072319 2.529249 0.000000 6.388298 9.684974 9.250096 10.590474 4.072313 5.176448 6.670971 7.490287 2.160163 1.096188 2.771490 6.345976 2.147454 7.198295 5.054366 6.928642 8.460818 8.232620 8.919908 7.028259 2.509755 3.071447 1.764834 0.000000 5.177705 6.985003 7.708276 8.393446 2.062717 2.692298 3.974758 4.402685 2.159241 2.765475 1.096550 4.003543 4.165881 4.555901 2.640530 5.034685 5.927041 6.302535 6.679270 4.106890 3.062910 2.501303 2.534741 3.123032 0.000000 4.144054 7.663618 7.063165 8.411205 2.063735 2.692900 5.115840 5.509173 2.158961 2.774691 1.096400 4.005564 4.190470 5.012766 2.641674 4.592269 6.291452 5.961832 6.692506 5.067931 2.497522 3.060626 3.097304 2.572568 1.786512 0.000000 8.003615 9.688626 10.272279 10.975989 5.060433 6.858816 6.430514 7.958593 2.781183 2.168571 4.183934 7.309201 1.094624 7.735183 6.340803 8.052998 8.838282 9.117743 9.474402 7.322750 3.134754 2.553700 2.500281 3.066005 4.364411 4.739896 0.000000 7.404275 10.203874 9.820296 11.007820 5.078533 6.888493 7.201131 8.640469 2.779610 2.168337 4.201189 7.333221 1.094609 8.032393 6.365930 7.808188 9.105104 8.907935 9.503545 7.919079 2.579960 3.092215 3.064094 2.504744 4.733322 4.414129 1.774651 0.000000 8.497333 10.994250 11.097345 12.147885 5.838774 7.307255 7.728649 8.952755 3.468465 2.159062 4.674591 8.180258 1.094553 8.800944 7.018560 8.847993 9.997161 10.038611 10.564117 8.435935 3.770072 3.751769 2.472241 2.473653 4.840091 4.864365 1.771958 1.772087 0.000000 6.594545 4.083128 7.591906 6.646159 3.885752 4.551375 0.981021 2.392943 4.969122 6.016358 4.489810 4.038939 6.833778 3.210692 3.983685 5.330249 4.059278 5.880613 5.349297 1.949245 5.613765 4.282474 5.734918 6.802838 4.071946 5.471066 6.372552 7.352859 7.676502 0.000000 0.3348715 0.1450174 0.1145896 -18.82762 -18.79022 -18.78499 -10.06543 -10.05280 -10.00845 -10.00802 -10.00645 -10.00476 -9.96969 -9.96742 -9.96033 -9.90248 -9.90129 -9.88660 -9.22035 -9.22034 -9.21927 -9.21920 -7.04632 -7.04628 -7.04538 -7.04536 -7.03210 -7.03209 -7.03137 -7.03136 -7.03116 -7.03105 -7.03002 -7.02997 -1.06139 -1.05541 -0.97568 -0.97210 -0.90155 -0.86081 -0.84184 -0.80995 -0.80174 -0.75042 -0.73333 -0.71220 -0.68416 -0.64899 -0.62261 -0.58976 -0.58245 -0.53868 -0.53601 -0.52620 -0.51506 -0.48740 -0.46549 -0.45840 -0.44151 -0.43898 -0.43098 -0.42711 -0.42255 -0.42203 -0.41078 -0.39969 -0.39021 -0.37590 -0.36931 -0.36830 -0.35886 -0.34785 -0.33123 -0.32923 -0.31815 -0.31697 -0.31365 -0.31014 -0.30626 -0.30408 -0.29954 -0.29895 -0.29533 -0.27916 -0.27659 -0.26579 -0.25623 -0.24511 -0.24070 -0.08679 -0.08307 -0.08182 -0.07290 -0.06199 -0.01690 0.01919 0.02486 0.03104 0.05050 0.07022 0.07474 0.08578 0.12067 0.12882 0.14201 0.14473 0.14897 0.15963 0.16640 0.17267 0.17762 0.18217 0.18865 0.19557 0.21188 0.21913 0.23186 0.23361 0.23958 0.24319 0.24650 0.25267 0.25982 0.26320 0.27028 0.27436 0.29174 0.29691 0.30051 0.30243 0.31202 0.32054 0.32703 0.33772 0.35102 0.35472 0.35552 0.36008 0.37276 0.38379 0.38943 0.40001 0.40407 0.40789 0.41858 0.43433 0.46504 0.47230 0.47658 0.48431 0.48923 0.49492 0.50175 0.51942 0.52234 0.54734 0.55456 0.57479 0.57979 0.58670 0.59331 0.61055 0.62036 0.63631 0.64790 0.65489 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22400 0.97503 1.00878 1.09790 0.91706 1.79859 1.78832 1.80111 0.22708 0.22790 0.22718 0.87706 0.74653 0.90548 0.82250 0.62762 0.90487 0.74384 1.22400 0.97501 1.00886 1.09742 0.91900 1.79969 1.78704 1.80132 0.22690 0.22806 0.22716 0.89198 0.72967 0.90806 0.83674 0.60533 0.90920 0.74384 1.22400 0.97496 1.00917 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0.75879 0.32833 0.90620 0.91694 0.84680 -0.21703 -0.12184 0.11502 1.17444 0.81374 0.79744 0.25057 0.89183 0.76128 0.85679 0.08760 0.19858 0.07588 1.17427 0.81381 0.73348 0.72528 0.89974 0.85435 0.86543 0.11953 0.03273 0.22167 1.17430 0.81382 0.73578 0.71655 0.91124 0.83686 0.86306 0.13573 -0.00168 0.22679 1.17430 0.81387 0.73617 0.65041 0.89998 0.83564 0.87354 0.00480 -0.05677 0.19032 1.17429 0.81388 0.73535 0.64992 0.81492 0.93755 0.85973 -0.00946 -0.04355 0.18846 1.17448 0.81376 0.80243 0.26040 0.78995 0.88987 0.81844 0.19036 0.17257 0.08862 0.51584 0.26953 0.51586 0.27455 0.51858 0.28202 0.51843 0.27794 0.51751 0.26279 0.51683 0.25618 0.51516 0.27134 0.51505 0.26953 0.51540 0.26209 0.47587 0.13276 3.2337 -0.2434 -2.7013 4.2206 -129.6647 -138.1905 -154.4943 -3.2097 -0.9198 6.1377 11.1185 2.5927 -13.7111 -3.2097 -0.9198 6.1377 228.7198 -100.9073 23.4962 78.2738 -27.3630 15.6527 50.5433 -16.0993 -6.7067 -0.2892 -8064.8839 -2677.6892 -931.9506 102.5993 -87.6000 35.6595 40.9494 -140.6002 -40.5240 -1815.6182 -1549.8225 -641.5348 -10.5611 -32.7273 23.6152 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 0 349.9379999999999 AuxInfo=1/0/N:13,10,9,11,14,12,17,16,19,18,20,15,2,1,4,3,7,8,6,5/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:30ClClClClOO1OO1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s5s9;;s10;s12;s5s6s12;s1s12;s2s14;s3s16;s4s17s18;s7s8s14;s9;s9;s10;s10;s11;s11;s13;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.422097 0.000000 3.200511 5.552643 0.000000 5.553363 3.199905 3.206827 0.000000 4.128060 5.537781 6.254020 6.775288 0.000000 3.151009 6.280377 5.753147 6.917385 2.334815 0.000000 6.208278 3.101150 6.798444 5.635640 3.386390 5.012991 0.000000 5.757657 3.999725 6.910054 6.260684 3.011036 3.677679 2.323536 0.000000 6.296197 7.303253 8.570791 8.959227 2.435813 4.262311 4.455246 4.384723 0.000000 7.493165 8.750965 9.984962 10.481936 3.832597 5.238485 5.832337 5.537232 1.548035 0.000000 5.126111 6.860221 7.605628 8.259068 1.499651 2.771681 4.393215 3.712859 1.527161 2.541237 0.000000 2.791789 4.117154 4.111046 4.634080 2.375694 2.453753 3.503904 3.112331 4.794055 6.203474 3.767656 0.000000 8.741088 9.467748 11.061207 11.353835 5.002433 6.680097 6.418898 6.534644 2.566946 1.543610 3.919770 7.351518 0.000000 4.112449 2.795622 4.629871 4.110248 2.924862 3.558555 2.397377 2.448362 5.077565 6.539878 4.324273 1.422302 7.523455 0.000000 3.103496 5.324249 5.329071 6.143839 1.388192 1.247271 3.910717 3.027286 3.723653 4.977658 2.447388 1.511034 6.273599 2.536845 0.000000 1.801248 4.621033 2.790598 4.102740 3.529028 3.124407 4.695724 4.458618 5.919247 7.306560 4.863225 1.413574 8.463712 2.449219 2.543782 0.000000 4.618715 1.804435 4.100277 2.790569 4.278499 4.777670 3.034781 3.529929 6.384996 7.877995 5.713781 2.451706 8.774839 1.412950 3.832377 2.818022 0.000000 2.780948 4.101847 1.794890 2.786361 4.712644 4.476822 5.048367 5.141622 7.068448 8.521573 6.132584 2.457794 9.586334 2.835161 3.845284 1.414758 2.446124 0.000000 4.101654 2.781847 2.784907 1.794828 5.018143 5.156305 4.367382 4.764037 7.273838 8.777625 6.493233 2.839385 9.731159 2.456633 4.349573 2.448330 1.414250 1.415271 0.000000 5.311613 3.114472 6.137997 5.332085 2.793631 3.877797 1.388375 1.249131 4.414839 5.780665 3.885245 2.524835 6.668394 1.508576 2.900714 3.822859 2.546401 4.343155 3.845470 0.000000 6.126552 7.409280 8.319236 8.822585 2.648988 4.633214 4.661916 5.006117 1.106720 2.187434 2.163144 4.865673 2.810415 5.213267 3.964281 5.831177 6.420689 6.923821 7.187316 4.774220 0.000000 6.743333 6.705115 8.703732 8.687319 2.657292 4.676636 3.697211 3.859165 1.107148 2.185598 2.163198 4.824470 2.798001 4.789026 3.973305 6.073011 6.031931 7.089830 7.076863 3.874133 1.779501 0.000000 7.849981 8.864017 10.358751 10.758639 4.138822 5.250840 5.978516 5.326604 2.184485 1.108770 2.765581 6.423104 2.180606 6.699305 5.137742 7.605231 8.068892 8.834854 9.041721 5.802504 3.100669 2.543042 0.000000 7.339787 9.409163 10.046854 10.872663 4.140906 5.227331 6.617044 6.212524 2.183964 1.108713 2.776227 6.462497 2.180690 7.013849 5.141818 7.423118 8.367527 8.710151 9.133985 6.441171 2.536222 3.099212 1.775837 0.000000 5.584318 6.925689 8.022154 8.528449 2.116107 2.745879 4.522942 3.318828 2.203203 2.844020 1.105663 4.046894 4.272721 4.483942 2.695119 5.233833 5.895230 6.488593 6.768284 3.843529 3.104785 2.534711 2.614277 3.181791 0.000000 4.829811 7.634177 7.618955 8.688476 2.121666 2.679429 5.362873 4.623429 2.201162 2.831828 1.105439 4.115125 4.270858 4.957002 2.697410 4.967620 6.315636 6.325199 6.905289 4.772165 2.541727 3.103971 3.147812 2.612013 1.795369 0.000000 9.110842 9.058587 11.211509 11.188231 5.156359 6.987641 5.961355 6.231233 2.833677 2.197955 4.243535 7.415893 1.106070 7.376958 6.465697 8.617146 8.567523 9.648923 9.632032 6.365738 3.178005 2.612016 2.544468 3.107124 4.481788 4.829867 0.000000 8.669853 9.590969 10.918397 11.293804 5.154948 6.968484 6.600353 7.005061 2.830394 2.198265 4.248872 7.446802 1.105996 7.661376 6.466439 8.452448 8.846532 9.530232 9.714788 6.952308 2.622091 3.155188 3.107350 2.547774 4.836099 4.496266 1.786316 0.000000 9.601750 10.507134 12.045956 12.415612 5.949000 7.434418 7.450935 7.415653 3.530921 2.200135 4.735248 8.318013 1.104905 8.535076 7.156599 9.422486 9.814495 10.589078 10.771372 7.652173 3.823714 3.815577 2.525938 2.523727 4.966219 4.958853 1.786470 1.786766 0.000000 7.033771 3.769138 7.767818 6.535618 3.813479 5.486500 0.996113 2.412765 4.405910 5.620993 4.529905 4.311654 6.087905 3.266123 4.479565 5.583183 3.944362 6.003076 5.313291 1.961120 4.758113 3.482401 5.657683 6.517581 4.521633 5.585162 5.496398 6.378381 7.069608 0.000000 0.3461611 0.1389294 0.1069345 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= 237 237 237 237 237 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 59786 LenC2= 9775 LenP2D= 29580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.10D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 235 235 235 235 235 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2602.66249286637 -2602.26544464588 0.397048220489 -2602.75238518692 -0.486940541036 -2602.83250774411 -0.080122557188 -2603.06414296680 -0.231635222694 -2603.08246522153 -0.018322254727 -2603.08907537547 -0.006610153943 -2603.08979779176 -0.000722416288 -2603.08985443301 -0.000056641250 -2603.08985769924 -0.000003266227 -2603.09011243797 -0.000254738734 -2603.09011255198 -0.000000114005 -2603.09011236887 0.000000183109 -2603.09011297830 -0.000000609433 -2603.09011307561 -0.000000097311 -2603.09011307822 -0.000000002610 -2603.09011307845 -0.000000000222 -2603.09011307845 -0.000000000004 -2603.09011307845 -0.000000000003 -2603.09011307841 0.000000000038 -2603.09011308 20 2.595987497203e+03 -1.045738148019e+04 3.107502335154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429043. IVT= 212650 IEndB= 212650 NGot= 4160749568 MDV= 3652417538 LenX= 3652417538 LenY= 3652353593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27224586e+00 -9.57614502e-02 -1.06278969e+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 17 17 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.013950466 0.024558349 0.007399715 -0.013846552 -0.025574088 -0.008000670 -0.012992401 0.023246726 -0.003426326 -0.024782543 0.000794105 -0.010088856 -0.021867457 0.001390906 -0.019713084 0.013984599 -0.004268293 0.042090401 0.008921248 0.006955648 -0.026586670 -0.001426258 -0.015938946 0.026249443 -0.006797799 -0.000218987 -0.000226730 -0.001669593 0.000030260 -0.000347830 0.035283812 0.000297312 0.002105296 0.014501170 0.000988469 0.000709709 0.005426658 0.000216283 -0.001110513 -0.012232997 0.005833610 -0.007147704 -0.014013594 0.005801280 -0.019400761 -0.010151719 -0.007945011 -0.003558924 0.007760574 0.007825322 0.004326132 0.003308591 0.000167943 0.001592379 0.002602308 -0.003564531 0.001307582 -0.000008098 -0.008062901 0.002394435 -0.000760873 0.006229331 -0.002411208 -0.000924410 -0.005772437 -0.003624988 0.001041471 -0.005963727 0.005491360 0.001433522 0.005070877 0.006003727 0.001352174 -0.004350431 0.006378564 0.001229650 0.003215721 0.006973858 -0.000921184 -0.004925709 -0.005109958 -0.000594729 0.005521638 -0.004555005 0.007396282 -0.000080236 -0.000493935 0.004797680 -0.011478485 0.002780558 0.042090401 0.011208144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2603.11367684057 -2603.11369976108 -0.000022920509 -2603.11369863144 0.000001129642 -2603.11369995219 -0.000001320758 -2603.11369995912 -0.000000006931 -2603.11369996910 -0.000000009979 -2603.11369997017 -0.000000001071 -2603.11369997020 -0.000000000024 -2603.11369997020 -0.000000000006 -2603.11369997 9 2.594474165219e+03 -1.038328655172e+04 3.071618378637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429043. IVT= 212650 IEndB= 212650 NGot= 4160749568 MDV= 3652417538 LenX= 3652417538 LenY= 3652353593 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.741227 -100.740495 -100.737636 -100.734433 -18.835319 -18.824881 -18.794076 -18.782198 -10.071572 -10.054956 -10.020185 -10.019696 -10.017838 -10.016226 -9.984154 -9.982306 -9.965134 -9.909586 -9.907933 -9.892821 -9.220056 -9.219322 -9.216540 -9.213294 -7.046632 -7.045897 -7.043031 -7.039831 -7.031995 -7.031273 -7.030901 -7.030158 -7.028405 -7.027559 -7.025221 -7.024184 -1.045523 -1.028473 -0.964830 -0.952158 -0.886359 -0.841497 -0.826282 -0.797161 -0.788316 -0.743259 -0.727983 -0.707147 -0.677681 -0.644145 -0.616490 -0.583011 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34.883112 34.930520 34.934766 57.408772 57.402511 57.410737 57.407449 57.400713 57.399691 57.406028 57.391526 57.395030 57.397610 57.372898 57.389136 105.854537 105.847630 105.844465 105.838208 561.796171 561.976602 562.074095 562.122269 2.594474165219D+03 PT6692.300S 2017-06-16T20:14:21.000+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 Cl Cl Cl Cl O O O O C C C C C C C C C C C C H H H H H H H H H H 0.079159 0.080717 0.087816 0.090474 -0.199953 -0.165662 -0.371029 -0.177976 -0.378869 -0.352357 -0.253602 0.461828 -0.691017 0.478845 0.091858 -0.440296 -0.412435 -0.122273 -0.121086 -0.000881 0.214634 0.209582 0.199403 0.203623 0.219708 0.226989 0.213498 0.215419 0.222514 0.391368 0.00000 -18.82488 -18.79408 -18.78220 -10.07157 -10.05496 -10.02018 -10.01970 -10.01784 -10.01623 -9.98415 -9.98231 -9.96513 -9.90959 -9.90793 -9.89282 -9.22006 -9.21932 -9.21654 -9.21329 -7.04663 -7.04590 -7.04303 -7.03983 -7.03200 -7.03127 -7.03090 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74386 1.22398 0.97525 1.00908 1.10005 0.91993 1.80258 1.78498 1.79941 0.22684 0.22861 0.22753 0.92694 0.69848 0.88118 0.89672 0.60943 0.88563 0.74385 1.22398 0.97518 1.00921 1.09890 0.92004 1.80240 1.78496 1.79967 0.22680 0.22868 0.22758 0.92517 0.69750 0.88375 0.89345 0.61306 0.89587 0.74386 1.22398 0.97518 1.00932 1.09989 0.91584 1.79321 1.79114 1.80261 0.22779 0.22801 0.22734 0.80543 0.77831 0.92151 0.73690 0.70548 0.94412 0.74386 1.22398 0.97518 1.00933 1.09983 0.91564 1.78299 1.80369 1.80027 0.22879 0.22678 0.22758 0.67313 0.94110 0.89108 0.56717 0.91274 0.90595 1.13242 0.85924 0.95170 0.90723 0.99188 1.24404 1.17525 0.18319 0.45460 0.36565 1.13256 0.85909 0.98091 0.86414 1.29551 1.01300 1.05757 0.41309 0.34582 0.22532 1.13238 0.85933 0.95756 0.88910 1.18550 1.14581 1.11141 0.41053 0.36126 0.32894 1.13256 0.85911 0.97884 0.86790 1.09651 1.12429 1.14646 0.33549 0.36500 0.30620 1.17427 0.81423 0.72599 0.61507 0.86482 0.92840 0.87551 0.06423 0.19498 0.11063 1.17430 0.81432 0.72374 0.60954 0.84695 0.92017 0.88547 0.06817 0.17941 0.12337 1.17445 0.81413 0.75018 0.62657 0.66557 0.97909 0.92889 0.00276 0.19542 0.10982 1.17431 0.81377 0.75244 0.45079 0.89622 0.89303 0.82256 -0.03478 -0.24968 0.12154 1.17426 0.81438 0.72502 0.68586 0.90404 0.91609 0.88143 0.19883 0.22127 0.16459 1.17429 0.81381 0.75417 0.42173 0.89229 0.89124 0.83329 -0.18154 -0.12631 0.11374 1.17454 0.81380 0.79577 0.27019 0.87133 0.75778 0.83419 0.07158 0.19460 0.06525 1.17440 0.81383 0.73266 0.74872 0.90913 0.81273 0.83402 0.12701 0.02214 0.19845 1.17441 0.81385 0.73441 0.73105 0.92051 0.79911 0.83560 0.07615 0.02087 0.20294 1.17440 0.81391 0.73548 0.67669 0.85770 0.83858 0.86291 -0.02160 -0.02359 0.18062 1.17440 0.81392 0.73584 0.67332 0.79882 0.91102 0.84993 -0.02241 -0.02798 0.18638 1.17460 0.81380 0.80228 0.27887 0.81767 0.82262 0.80419 0.18391 0.17764 0.05334 0.51134 0.27627 0.51202 0.28704 0.51333 0.28673 0.51339 0.28698 0.51130 0.25061 0.51197 0.25678 0.51070 0.27862 0.51053 0.27597 0.51087 0.26745 0.47084 0.13995 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 Cl Cl Cl Cl O O O O C C C C C C C C C C C C H H H H H H H H H H 0.059538 0.049952 0.070081 0.070928 -0.265200 -0.187021 -0.381814 -0.212356 -0.368128 -0.345432 -0.246874 0.359800 -0.685764 0.413288 0.150965 -0.373100 -0.308900 -0.095101 -0.093248 0.071065 0.212388 0.200940 0.199942 0.199626 0.238099 0.231256 0.210682 0.213497 0.221681 0.389209 0.00000 1.10847371e+00 -3.63113385e-01 -1.05951196e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8175 -0.9229 -2.6930 4.0053 -128.9332 -140.0328 -152.5142 -1.4712 -4.3537 2.4420 11.5602 0.4606 -12.0208 -1.4712 -4.3537 2.4420 273.0191 -107.4050 4.5797 78.4902 -27.8595 5.2002 65.2508 -37.8910 -15.3994 6.1421 -8635.6855 -2511.0983 -1033.8401 326.0071 25.1792 293.0894 -338.6645 -25.1864 -452.5976 -1902.8986 -1667.9174 -596.0507 -135.0662 -29.7661 93.6463 0 -2603.1137 8.389E-9 2.72E-5 8.5947205,0.3424729,-8.9371934,-1.0938202,-3.2368768,1.8155672 C01 [X(C12H10Cl4O4)] 1.1084737 -0.3631134 -1.059512 @ 0.000009003 -0.000002234 -0.000001343 0.000013043 -0.000010491 -0.000002780 -0.000013315 -0.000007004 -0.000006395 -0.000008568 0.000011543 0.000001655 -0.000068905 -0.000001481 0.000103704 -0.000008437 0.000015285 0.000047422 0.000000784 -0.000006435 -0.000041958 0.000001050 0.000013088 -0.000022899 -0.000003202 0.000003961 -0.000005144 -0.000001876 0.000000982 0.000002237 -0.000001414 0.000025990 -0.000014955 -0.000015693 -0.000024697 0.000008375 0.000000108 0.000007836 -0.000002794 0.000006992 0.000025862 0.000001914 0.000089558 -0.000030277 -0.000156897 -0.000028768 0.000000973 -0.000007356 -0.000013326 0.000011616 0.000007522 0.000028705 0.000004423 0.000014935 0.000014761 -0.000024580 -0.000005454 -0.000004642 0.000001085 0.000073294 0.000005550 -0.000003002 0.000000486 -0.000002992 0.000000820 0.000002614 0.000001846 0.000002151 0.000000554 -0.000000804 0.000001388 -0.000002791 0.000004314 -0.000006587 -0.000001320 -0.000008268 -0.000007370 0.000002348 -0.000002276 0.000002151 -0.000002236 0.000002928 0.000000895 0.000001141 -0.000000903 -0.000001017 0.000001575 0.000004746 -0.000004872 0.000004539 349.9379999999999 AuxInfo=1/0/N:13,10,9,11,14,12,17,16,19,18,20,15,2,1,4,3,7,8,6,5/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:30ClClClClOO1OO1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s5s9;;s10;s12;s5s6s12;s1s12;s2s14;s3s16;s4s17s18;s7s8s14;s9;s9;s10;s10;s11;s11;s13;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000090430 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H10Cl4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.9379999999999 0 1 AuxInfo=1/0/N:13,10,9,11,14,12,17,16,19,18,20,15,2,1,4,3,7,8,6,5/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:30ClClClClOO1OO1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s5s9;;s10;s12;s5s6s12;s1s12;s2s14;s3s16;s4s17s18;s7s8s14;s9;s9;s10;s10;s11;s11;s13;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11306.inp" -scrdir="/scratch/" chk=000090430-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 000090430 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 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 3 3 3 3 0 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 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| 0.000165 0.000043 0.099983 0.030575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.776087e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2114.0803032755 252 568 252 91 91 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 30 30 30 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 0 349.9379999999999 AuxInfo=1/0/N:13,10,9,11,14,12,17,16,19,18,20,15,2,1,4,3,7,8,6,5/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:30ClClClClOO1OO1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s5s9;;s10;s12;s5s6s12;s1s12;s2s14;s3s16;s4s17s18;s7s8s14;s9;s9;s10;s10;s11;s11;s13;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.422097 0.000000 3.200511 5.552643 0.000000 5.553363 3.199905 3.206827 0.000000 4.128059 5.537781 6.254020 6.775289 0.000000 3.151009 6.280378 5.753147 6.917386 2.334816 0.000000 6.208278 3.101150 6.798444 5.635641 3.386389 5.012991 0.000000 5.757656 3.999725 6.910054 6.260684 3.011036 3.677679 2.323536 0.000000 6.296196 7.303252 8.570790 8.959227 2.435812 4.262311 4.455246 4.384723 0.000000 7.493164 8.750964 9.984962 10.481936 3.832596 5.238485 5.832336 5.537232 1.548035 0.000000 5.126110 6.860221 7.605627 8.259068 1.499650 2.771681 4.393214 3.712859 1.527160 2.541237 0.000000 2.791789 4.117154 4.111047 4.634081 2.375694 2.453753 3.503904 3.112330 4.794054 6.203473 3.767655 0.000000 8.741087 9.467748 11.061207 11.353835 5.002432 6.680097 6.418897 6.534644 2.566946 1.543610 3.919770 7.351517 0.000000 4.112448 2.795622 4.629870 4.110248 2.924862 3.558556 2.397377 2.448363 5.077565 6.539879 4.324273 1.422302 7.523455 0.000000 3.103495 5.324249 5.329072 6.143840 1.388193 1.247272 3.910717 3.027285 3.723652 4.977657 2.447388 1.511034 6.273598 2.536845 0.000000 1.801248 4.621033 2.790598 4.102741 3.529028 3.124408 4.695724 4.458618 5.919247 7.306560 4.863224 1.413574 8.463712 2.449219 2.543782 0.000000 4.618715 1.804435 4.100276 2.790569 4.278499 4.777670 3.034782 3.529929 6.384996 7.877995 5.713781 2.451706 8.774839 1.412950 3.832378 2.818022 0.000000 2.780948 4.101847 1.794890 2.786362 4.712644 4.476821 5.048367 5.141622 7.068448 8.521573 6.132584 2.457794 9.586334 2.835160 3.845284 1.414758 2.446123 0.000000 4.101654 2.781847 2.784906 1.794828 5.018143 5.156306 4.367383 4.764037 7.273838 8.777625 6.493233 2.839386 9.731159 2.456633 4.349573 2.448329 1.414250 1.415271 0.000000 5.311612 3.114472 6.137997 5.332085 2.793631 3.877797 1.388375 1.249131 4.414839 5.780665 3.885245 2.524835 6.668394 1.508577 2.900714 3.822859 2.546402 4.343155 3.845470 0.000000 6.126552 7.409281 8.319236 8.822586 2.648988 4.633215 4.661916 5.006118 1.106721 2.187434 2.163145 4.865673 2.810414 5.213268 3.964281 5.831177 6.420689 6.923821 7.187316 4.774220 0.000000 6.743332 6.705115 8.703732 8.687319 2.657291 4.676636 3.697210 3.859165 1.107148 2.185598 2.163197 4.824469 2.798001 4.789026 3.973304 6.073011 6.031931 7.089829 7.076863 3.874133 1.779501 0.000000 7.849980 8.864017 10.358751 10.758640 4.138821 5.250840 5.978515 5.326604 2.184485 1.108770 2.765581 6.423104 2.180606 6.699306 5.137741 7.605231 8.068892 8.834853 9.041721 5.802504 3.100669 2.543042 0.000000 7.339787 9.409163 10.046855 10.872664 4.140906 5.227332 6.617044 6.212524 2.183964 1.108713 2.776228 6.462497 2.180690 7.013850 5.141818 7.423118 8.367528 8.710151 9.133986 6.441172 2.536222 3.099213 1.775837 0.000000 5.584317 6.925689 8.022153 8.528449 2.116106 2.745879 4.522941 3.318828 2.203202 2.844020 1.105663 4.046894 4.272721 4.483942 2.695118 5.233833 5.895230 6.488593 6.768284 3.843529 3.104785 2.534711 2.614277 3.181791 0.000000 4.829811 7.634177 7.618955 8.688476 2.121666 2.679429 5.362873 4.623429 2.201162 2.831828 1.105440 4.115125 4.270858 4.957002 2.697409 4.967620 6.315636 6.325198 6.905289 4.772166 2.541728 3.103971 3.147813 2.612014 1.795369 0.000000 9.110841 9.058587 11.211509 11.188231 5.156359 6.987641 5.961355 6.231234 2.833678 2.197955 4.243535 7.415892 1.106071 7.376959 6.465697 8.617146 8.567523 9.648923 9.632032 6.365738 3.178005 2.612017 2.544468 3.107124 4.481788 4.829867 0.000000 8.669853 9.590969 10.918398 11.293804 5.154948 6.968485 6.600353 7.005062 2.830395 2.198266 4.248872 7.446802 1.105995 7.661377 6.466439 8.452449 8.846532 9.530232 9.714789 6.952309 2.622091 3.155188 3.107349 2.547774 4.836099 4.496267 1.786316 0.000000 9.601750 10.507134 12.045956 12.415612 5.949000 7.434418 7.450935 7.415653 3.530921 2.200135 4.735248 8.318013 1.104905 8.535076 7.156598 9.422486 9.814496 10.589078 10.771372 7.652173 3.823713 3.815578 2.525937 2.523727 4.966219 4.958853 1.786471 1.786766 0.000000 7.033770 3.769139 7.767818 6.535618 3.813478 5.486500 0.996113 2.412765 4.405909 5.620992 4.529905 4.311654 6.087904 3.266123 4.479565 5.583184 3.944363 6.003076 5.313292 1.961120 4.758113 3.482401 5.657683 6.517581 4.521632 5.585162 5.496397 6.378380 7.069607 0.000000 C12H10Cl4O4 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 0 349.9379999999999 AuxInfo=1/0/N:13,10,9,11,14,12,17,16,19,18,20,15,2,1,4,3,7,8,6,5/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:30ClClClClOO1OO1CCCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s5s9;;s10;s12;s5s6s12;s1s12;s2s14;s3s16;s4s17s18;s7s8s14;s9;s9;s10;s10;s11;s11;s13;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3461611 0.1389294 0.1069345 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= 59786 LenC2= 9775 LenP2D= 29580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.10D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 235 235 235 235 235 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2602.71112440764 -2601.97008605664 0.741038351003 -2602.69015965575 -0.720073599105 -2603.00022922984 -0.310069574091 -2603.06198841806 -0.061759188223 -2603.10535047943 -0.043362061365 -2603.11223191442 -0.006881434991 -2603.11338897823 -0.001157063817 -2603.11347288552 -0.000083907282 -2603.11348016746 -0.000007281941 -2603.11348298797 -0.000002820517 -2603.11368540770 -0.000202419724 -2603.11368397934 0.000001428357 -2603.11368592170 -0.000001942360 -2603.11368599025 -0.000000068549 -2603.11368617340 -0.000000183147 -2603.11368618384 -0.000000010447 -2603.11368618435 -0.000000000507 -2603.11368618449 -0.000000000145 -2603.11368618452 -0.000000000025 -2603.11368618450 0.000000000018 -2603.11368618 21 2.594474166270e+03 -1.038328654252e+04 3.071618386786e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428947. IVT= 212554 IEndB= 212554 NGot= 939524096 MDV= 431192162 LenX= 431192162 LenY= 431128217 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= 31878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516225664. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.58D-14 1.08D-09 XBig12= 4.16D+02 8.20D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.58D-14 1.08D-09 XBig12= 1.15D+02 2.02D+00. 90 vectors produced by pass 2 Test12= 1.58D-14 1.08D-09 XBig12= 1.01D+00 1.69D-01. 90 vectors produced by pass 3 Test12= 1.58D-14 1.08D-09 XBig12= 1.99D-03 5.06D-03. 72 vectors produced by pass 4 Test12= 1.58D-14 1.08D-09 XBig12= 7.51D-07 8.97D-05. 22 vectors produced by pass 5 Test12= 1.58D-14 1.08D-09 XBig12= 1.57D-10 1.02D-06. 3 vectors produced by pass 6 Test12= 1.58D-14 1.08D-09 XBig12= 3.51D-14 1.76D-08. 2 vectors produced by pass 7 Test12= 1.58D-14 1.08D-09 XBig12= 2.01D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 459 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.406 -3.075 210.575 -19.564 -4.286 109.462 391.112 2.041 413.910 -61.941 -24.027 214.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2339.500S 2017-06-16T20:24:18.000+02:00 -100.74123 -100.74050 -100.73763 -100.73442 -18.83531 -18.82488 -18.79407 -18.78220 -10.07157 -10.05496 -10.02019 -10.01970 -10.01784 -10.01623 -9.98416 -9.98231 -9.96514 -9.90959 -9.90793 -9.89282 -9.22006 -9.21932 -9.21654 -9.21329 -7.04663 -7.04590 -7.04303 -7.03983 -7.03200 -7.03127 -7.03090 -7.03016 -7.02840 -7.02756 -7.02521 -7.02418 -1.04552 -1.02848 -0.96483 -0.95216 -0.88636 -0.84150 -0.82628 -0.79716 -0.78831 -0.74326 -0.72798 -0.70715 -0.67768 -0.64415 -0.61649 -0.58301 -0.57615 -0.53616 -0.53260 -0.51285 -0.50292 -0.47660 -0.45434 -0.45388 -0.43821 -0.43226 -0.42908 -0.41779 -0.41643 -0.41154 -0.40378 -0.39501 -0.38736 -0.37476 -0.36603 -0.36163 -0.35782 -0.34028 -0.32914 -0.32601 -0.31789 -0.31295 -0.31173 -0.30925 -0.30671 -0.30232 -0.29870 -0.29537 -0.28936 -0.27777 -0.27131 -0.26701 -0.25505 -0.24838 -0.24505 -0.11447 -0.10164 -0.09667 -0.06646 -0.05430 -0.04361 -0.00689 -0.00346 0.02019 0.03274 0.05457 0.07511 0.08057 0.11639 0.12094 0.12914 0.13195 0.13751 0.15435 0.16027 0.16728 0.17255 0.17499 0.18094 0.18480 0.20039 0.20810 0.22263 0.22894 0.23120 0.23555 0.23828 0.24957 0.25587 0.26027 0.26647 0.27120 0.28788 0.29382 0.30126 0.30560 0.31620 0.31760 0.32033 0.33038 0.33468 0.34045 0.34579 0.35637 0.36051 0.37228 0.38142 0.38967 0.39224 0.40681 0.41336 0.43217 0.44242 0.45185 0.46564 0.46789 0.47090 0.48714 0.49077 0.50276 0.51435 0.52319 0.55078 0.55738 0.57106 0.58092 0.58923 0.60738 0.61571 0.63402 0.64178 0.65254 0.67331 0.67531 0.69189 0.69380 0.70473 0.72094 0.72940 0.74637 0.75873 0.76826 0.79192 0.80369 0.82411 0.83241 0.85095 0.85798 0.87119 0.89244 0.91216 0.92073 0.92778 0.93850 0.96607 0.96985 0.97334 0.98762 1.00381 1.00978 1.02038 1.04338 1.07221 1.08613 1.09342 1.10868 1.11484 1.13603 1.15425 1.16662 1.18460 1.21227 1.22660 1.25139 1.28081 1.39869 1.61743 1.64349 1.69756 1.76793 5.81198 5.81768 5.84730 5.84830 5.85527 5.86748 5.87768 5.87891 5.88966 5.89850 5.92556 5.98124 8.67088 8.81726 8.89594 8.94158 22.19570 22.45282 22.46940 22.50766 22.52410 22.54662 22.56394 22.62487 22.63623 22.64660 22.65008 22.76818 41.43668 41.49305 41.50157 41.55008 217.55935 217.72610 217.81555 217.85823 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 Cl Cl Cl Cl O O O O C C C C C C C C C C C C H H H H H H H H H H 0.059592 0.049914 0.070077 0.070901 -0.265196 -0.187012 -0.381786 -0.212379 -0.368064 -0.345404 -0.247001 0.359787 -0.685787 0.413281 0.150973 -0.373252 -0.308910 -0.095065 -0.093111 0.071052 0.212377 0.200930 0.199929 0.199616 0.238149 0.231299 0.210687 0.213506 0.221689 0.389207 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 Cl Cl Cl Cl O O O O C C C C C C C C C C C C 0.059592 0.049914 0.070077 0.070901 -0.265196 -0.187012 0.007421 -0.212379 0.045244 0.054141 0.222448 0.359787 -0.039906 0.413281 0.150973 -0.373252 -0.308910 -0.095065 -0.093111 0.071052 0.00000 -1.14378742e+00 6.59958884e-01 -8.59739434e-01 2.48406152e+02 -3.07451786e+00 2.10575086e+02 -1.95639117e+01 -4.28585318e+00 1.09461947e+02 -13.1424 -5.2903 -0.0010 0.0022 0.0026 2.7663 7.4394 21.4272 28.3540 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.5273 19.9093 28.2997 42.6672 54.4380 64.8209 80.2085 84.9295 106.3660 112.5988 126.8705 158.8023 177.3085 206.4764 209.4284 215.6051 219.2707 232.5372 241.1559 255.6442 281.1462 289.7926 326.6900 340.4163 358.7517 405.0440 409.6216 431.4118 528.2860 546.2556 587.8802 608.1937 628.8902 654.1789 675.2486 706.5733 736.5253 759.8578 770.9286 794.0451 807.0911 843.0699 861.1029 906.8038 912.5823 928.5594 1025.3074 1039.5758 1076.8358 1085.5916 1124.5492 1145.0198 1156.8773 1211.2051 1216.4125 1268.4380 1271.0985 1284.6679 1289.4319 1335.2662 1339.4808 1343.3281 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