Gaussian 09 GINC-KIMIK2034 CBGUSER 000292129 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 233.12240959999986 0 1 AuxInfo=1/0/N:9,10,13,11,12,14,15,8,16,6,7,17,1,2,3,5,4/E:(1,2)(4,5)(6,7)(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:30FFFOOCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s4s5s6;s7;s6;s6;s8;s8;s5;s11;s12;s14s15;s1s2s3s16;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10742.inp" -scrdir="/scratch/" chk=000292129.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292129 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 R31 1 2 3 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 6 7 7 13 7 9 10 8 11 12 18 19 20 21 22 23 14 24 15 25 26 27 28 16 29 16 30 17 1.3431 1.3451 1.3452 1.4791 1.4597 1.3999 1.4507 1.5303 1.4992 1.501 1.4904 1.4009 1.4021 1.0988 1.0966 1.1041 1.0982 1.0993 1.0998 1.397 1.0947 1.3956 1.0923 1.0957 1.0955 1.0932 1.4009 1.0916 1.4039 1.0921 1.5044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 7 7 9 4 4 5 5 6 7 7 11 6 6 6 18 18 19 6 6 6 21 21 22 8 8 14 8 8 15 5 5 5 26 26 27 11 11 16 12 12 16 14 14 15 1 1 1 2 2 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 13 9 10 9 10 10 5 8 6 8 8 11 12 12 18 19 20 19 20 20 21 22 23 22 23 23 14 24 24 15 25 25 26 27 28 27 28 28 16 29 29 16 30 30 15 17 17 2 3 16 3 16 16 114.3821 114.6809 114.5441 119.5776 119.329 116.6683 113.3597 117.0104 113.6418 115.3106 125.8314 120.3609 119.3279 120.3105 111.0903 111.8197 111.2397 108.2305 106.8641 107.3764 111.3137 111.3271 112.1753 107.6115 107.5711 106.5833 120.0017 119.343 120.6547 119.7909 119.7004 120.5073 102.2361 109.6512 110.0201 111.3718 111.5421 111.6229 119.6647 119.1735 121.1618 119.8442 119.59 120.5658 120.3866 121.1545 118.4588 103.4615 103.4332 116.502 103.7208 114.0947 114.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 7 9 9 10 10 4 4 4 7 7 7 10 10 10 4 4 4 7 7 7 9 9 9 4 4 5 5 6 6 7 7 12 12 7 7 11 11 8 8 24 24 8 8 25 25 11 11 29 29 12 12 30 30 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 7 7 7 13 13 13 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 4 6 8 26 27 28 5 8 5 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 12 11 12 11 12 14 24 14 24 15 25 15 25 16 29 16 29 16 30 16 30 15 17 15 17 14 17 14 17 1 2 3 1 2 3 -68.9611 -134.188 69.7587 175.4014 57.1467 -65.9848 1.8616 154.9524 -153.7587 -0.6679 68.0915 -170.8718 -50.822 133.9043 -105.059 14.9907 -69.8435 51.1931 171.2429 148.937 -90.9981 28.3423 83.2424 -156.6927 -37.3523 -73.0714 46.9935 166.3339 3.1438 -176.5615 -134.0269 46.2679 73.2711 -106.4342 -179.3927 0.9022 0.3096 -179.3955 179.2976 -1.1458 -0.4078 179.1488 0.0332 -179.895 179.7343 -0.1939 0.163 -179.8784 -179.3899 0.5686 -0.2776 179.8435 179.6491 -0.2297 0.1793 -179.9386 -179.7788 0.1033 -0.648 119.879 -121.1344 179.4709 -60.0022 58.9844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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= 8256 NPrTT= 42591 LenC2= 7352 LenP2D= 24354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.96D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00064 0.00169 0.00650 0.00787 0.01475 0.01577 0.01646 0.01905 0.01978 0.02076 0.02091 0.02108 0.02134 0.02146 0.02233 0.03298 0.03801 0.05663 0.05791 0.05934 0.05952 0.09614 0.10053 0.10601 0.11433 0.12913 0.15158 0.15532 0.15701 0.15888 0.15972 0.15981 0.15998 0.16005 0.16009 0.16032 0.16045 0.16115 0.16273 0.16842 0.18167 0.19848 0.20837 0.22071 0.22642 0.23210 0.23664 0.24418 0.24744 0.25060 0.25423 0.25681 0.27072 0.28615 0.30566 0.32394 0.32748 0.33217 0.33524 0.33713 0.33788 0.33892 0.34014 0.34060 0.34176 0.34254 0.34294 0.34493 0.34543 0.34795 0.35167 0.38475 0.38769 0.41622 0.41926 0.43178 0.44609 0.45132 0.45813 0.46436 0.48031 0.52109 0.55197 RFO step: Lambda=-6.84268835D-09. 1 2 0.00071535 0.00000063 0.00000062 0.00000017 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 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 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 2.67565 2.69784 2.67748 2.91758 2.84085 2.69523 2.79456 2.86130 2.87005 2.86996 2.84988 2.67530 2.68127 2.08842 2.08967 2.07763 2.08943 2.08799 2.08090 2.66337 2.06803 2.66040 2.06846 2.07864 2.08790 2.09144 2.67269 2.06791 2.67526 2.06797 2.83585 1.98043 1.99232 1.99291 2.07895 2.10988 2.02390 2.02204 2.01802 2.00906 1.99354 2.16557 2.11601 2.08129 2.08587 1.91578 1.92221 1.93672 1.88658 1.90754 1.89415 1.92247 1.91617 1.95717 1.88264 1.89143 1.89213 2.10087 2.07131 2.11097 2.10131 2.08184 2.10002 1.84023 1.91875 1.94140 1.92576 1.91779 1.91870 2.08906 2.09977 2.09433 2.08806 2.10063 2.09446 2.10116 2.09191 2.08929 1.84200 1.86253 1.97057 1.84101 1.96770 1.96948 -1.20487 -2.41001 1.20641 3.12367 1.04798 -1.08143 0.08579 2.69988 -2.64557 -0.03147 1.31745 -2.89060 -0.79283 2.47827 -1.72978 0.36799 -1.05385 1.02129 3.11905 2.87697 -1.33552 0.76900 1.70846 -2.50403 -0.39951 -1.03518 1.03553 3.14004 0.00342 3.13857 -2.40959 0.72557 1.25537 -1.89266 3.13872 0.00657 0.00359 -3.12857 3.14022 -0.00768 -0.00770 3.12759 0.00449 3.13895 3.13643 -0.01230 0.00367 -3.12837 -3.13155 0.01960 -0.00858 -3.10644 3.14012 0.04226 0.00451 3.10244 3.13658 -0.04868 -0.52453 1.56116 -2.63842 2.66049 -1.53701 0.54660 0.00002 -0.00002 -0.00001 0.00000 0.00001 -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 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -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 0.00000 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 -0.00001 -0.00001 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 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0.00011 0.00012 0.00006 0.00007 -0.00013 -0.00010 -0.00008 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00003 -0.00006 -0.00013 -0.00005 -0.00013 0.00004 0.00012 0.00007 0.00015 0.00098 0.00105 0.00104 0.00090 0.00098 0.00096 0.00000 -0.00004 0.00002 0.00000 0.00004 -0.00003 0.00000 0.00003 0.00001 -0.00001 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 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00005 0.00004 -0.00004 0.00007 -0.00002 0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 0.00005 -0.00002 -0.00005 0.00003 -0.00003 0.00021 0.00021 0.00015 0.00006 0.00004 0.00005 0.00002 0.00009 0.00002 0.00008 0.00004 0.00004 0.00003 0.00002 0.00002 0.00001 0.00004 0.00005 0.00004 0.00004 0.00002 0.00005 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00028 -0.00028 -0.00024 -0.00024 -0.00032 -0.00032 -0.00008 0.00005 -0.00008 0.00005 0.00002 0.00006 0.00002 0.00006 0.00009 -0.00001 -0.00005 -0.00015 0.00003 0.00009 -0.00001 0.00006 -0.00004 0.00015 0.00006 0.00024 -0.00002 -0.00021 -0.00009 -0.00027 0.00107 0.00111 0.00104 0.00125 0.00129 0.00122 0.00000 -0.00006 0.00003 -0.00001 0.00007 -0.00004 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00002 -0.00005 -0.00005 0.00009 -0.00006 0.00007 -0.00003 0.00002 -0.00004 0.00006 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 -0.00001 0.00016 -0.00015 0.00004 0.00005 -0.00003 -0.00008 0.00012 -0.00010 0.00036 0.00036 0.00030 -0.00006 -0.00008 -0.00006 0.00001 0.00008 0.00007 0.00015 0.00007 0.00007 0.00005 0.00006 0.00006 0.00005 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00009 -0.00011 -0.00007 -0.00002 -0.00004 0.00000 -0.00039 -0.00034 -0.00035 -0.00030 -0.00045 -0.00040 0.00003 0.00017 -0.00002 0.00013 -0.00010 -0.00004 -0.00006 0.00000 0.00009 -0.00001 -0.00005 -0.00016 0.00006 0.00009 0.00000 0.00003 -0.00009 0.00002 0.00001 0.00012 0.00002 -0.00008 -0.00002 -0.00012 0.00204 0.00216 0.00208 0.00215 0.00226 0.00218 2.67565 2.69777 2.67751 2.91757 2.84092 2.69519 2.79457 2.86133 2.87006 2.86995 2.84989 2.67529 2.68129 2.08842 2.08967 2.07763 2.08943 2.08798 2.08089 2.66339 2.06803 2.66040 2.06846 2.07864 2.08790 2.09145 2.67265 2.06790 2.67529 2.06798 2.83587 1.98038 1.99227 1.99300 2.07889 2.10995 2.02387 2.02206 2.01798 2.00912 1.99353 2.16556 2.11604 2.08127 2.08586 1.91578 1.92221 1.93672 1.88657 1.90755 1.89415 1.92243 1.91619 1.95721 1.88263 1.89141 1.89214 2.10088 2.07131 2.11095 2.10131 2.08183 2.10003 1.84024 1.91875 1.94139 1.92578 1.91780 1.91870 2.08907 2.09976 2.09433 2.08807 2.10059 2.09449 2.10115 2.09207 2.08914 1.84203 1.86258 1.97054 1.84093 1.96783 1.96938 -1.20450 -2.40964 1.20670 3.12362 1.04790 -1.08149 0.08579 2.69997 -2.64550 -0.03132 1.31752 -2.89053 -0.79278 2.47834 -1.72972 0.36804 -1.05382 1.02131 3.11906 2.87696 -1.33554 0.76902 1.70837 -2.50414 -0.39957 -1.03520 1.03549 3.14005 0.00303 3.13823 -2.40993 0.72527 1.25493 -1.89306 3.13875 0.00674 0.00357 -3.12844 3.14012 -0.00772 -0.00775 3.12760 0.00458 3.13895 3.13637 -0.01245 0.00373 -3.12828 -3.13156 0.01963 -0.00867 -3.10643 3.14013 0.04237 0.00453 3.10235 3.13656 -0.04880 -0.52248 1.56332 -2.63634 2.66264 -1.53474 0.54878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.004885 0.000715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.782131e-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 1 2 3 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 6 7 7 13 7 9 10 8 11 12 18 19 20 21 22 23 14 24 15 25 26 27 28 16 29 16 30 17 1.4159 1.4276 1.4169 1.5439 1.5033 1.4263 1.4788 1.5141 1.5188 1.5187 1.5081 1.4157 1.4189 1.1051 1.1058 1.0994 1.1057 1.1049 1.1012 1.4094 1.0944 1.4078 1.0946 1.1 1.1049 1.1067 1.4143 1.0943 1.4157 1.0943 1.5007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 7 7 9 4 4 5 5 6 7 7 11 6 6 6 18 18 19 6 6 6 21 21 22 8 8 14 8 8 15 5 5 5 26 26 27 11 11 16 12 12 16 14 14 15 1 1 1 2 2 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 13 9 10 9 10 10 5 8 6 8 8 11 12 12 18 19 20 19 20 20 21 22 23 22 23 23 14 24 24 15 25 25 26 27 28 27 28 28 16 29 29 16 30 30 15 17 17 2 3 16 3 16 16 113.4705 114.1517 114.1854 119.1151 120.8871 115.9609 115.8545 115.6239 115.1104 114.2216 124.0782 121.2382 119.2489 119.5118 109.766 110.1346 110.9659 108.0928 109.2941 108.527 110.1494 109.7884 112.1377 107.8673 108.3709 108.4112 120.3709 118.6774 120.9494 120.3961 119.2805 120.3225 105.4376 109.9365 111.2342 110.3377 109.8815 109.9336 119.6944 120.3078 119.9964 119.6368 120.3571 120.0038 120.3875 119.8579 119.7074 105.5387 106.7152 112.9054 105.4819 112.741 112.8427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 7 7 7 9 9 10 10 4 4 4 7 7 7 10 10 10 4 4 4 7 7 7 9 9 9 4 4 5 5 6 6 7 7 12 12 7 7 11 11 8 8 24 24 8 8 25 25 11 11 29 29 12 12 30 30 14 14 14 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 7 7 7 13 13 13 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 4 6 8 26 27 28 5 8 5 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 12 11 12 11 12 14 24 14 24 15 25 15 25 16 29 16 29 16 30 16 30 15 17 15 17 14 17 14 17 1 2 3 1 2 -69.0337 -138.0831 69.1219 178.9732 60.0451 -61.9615 4.9151 154.6919 -151.5799 -1.8032 75.4842 -165.6192 -45.426 141.9946 -99.1088 21.0843 -60.3812 58.5154 178.7086 164.8381 -76.5195 44.0605 97.8874 -143.4702 -22.8902 -59.3112 59.3312 179.9113 0.1958 179.827 -138.0592 41.572 71.9275 -108.4414 179.8357 0.3765 0.2055 -179.2537 179.9214 -0.4399 -0.441 179.1977 0.2573 179.8488 179.704 -0.7045 0.2101 -179.2423 -179.4248 1.1228 -0.4916 -177.9861 179.9157 2.4211 0.2583 177.7566 179.7126 -2.789 -30.0532 89.4477 -151.1704 152.4351 -88.0641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 233.12240959999986 AuxInfo=1/0/N:9,10,13,11,12,14,15,8,16,6,7,17,1,2,3,5,4/E:(1,2)(4,5)(6,7)(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:30FFFOOCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s4s5s6;s7;s6;s6;s8;s8;s5;s11;s12;s14s15;s1s2s3s16;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.110485 0.000000 2.110169 2.115910 0.000000 7.087493 7.350214 7.322771 0.000000 7.361628 6.927248 7.188911 2.389728 0.000000 7.442825 7.623464 7.276788 1.479127 2.453446 0.000000 6.517907 6.444762 6.436793 1.459719 1.399856 1.530269 0.000000 5.055850 4.990037 4.987254 2.515565 2.442283 2.689460 1.490382 0.000000 8.888144 8.921305 8.604524 2.507490 2.832056 1.499243 2.618079 3.986449 0.000000 7.123355 7.605731 6.871908 2.507060 3.789254 1.501010 2.616287 3.139610 2.553589 0.000000 4.225173 4.660184 4.664521 2.863676 3.607138 3.422202 2.508831 1.400867 4.866361 3.529794 0.000000 4.844722 4.303076 4.296926 3.798040 2.942942 3.651649 2.496814 1.402074 4.748241 4.008792 2.431207 0.000000 7.434862 6.891846 7.556243 2.985598 1.450668 3.621815 2.395971 3.045849 4.021847 4.956566 3.896712 3.564005 0.000000 2.828526 3.482897 3.490945 4.259797 4.771137 4.718290 3.790324 2.423013 6.173055 4.606802 1.396963 2.806999 4.953760 0.000000 3.690897 2.987921 2.980185 4.934943 4.288336 4.884525 3.779602 2.420264 6.077587 4.980492 2.802448 1.395556 4.694922 2.433746 0.000000 2.422877 2.392623 2.392699 5.117307 5.041969 5.319049 4.281095 2.790786 6.684761 5.229392 2.418940 2.422474 5.286408 1.400927 1.403872 0.000000 1.343075 1.345068 1.345190 6.591133 6.504386 6.791045 5.785074 4.294897 8.163225 6.578032 3.807488 3.787110 6.666676 2.531111 2.499388 1.504407 0.000000 9.561234 9.761081 9.411933 2.853167 3.727713 2.154205 3.425895 4.788935 1.098781 2.915259 5.464370 5.700114 4.735659 6.805548 6.993877 7.469381 8.943662 0.000000 9.245096 9.203081 8.717561 3.452209 3.404909 2.161606 3.255604 4.457947 1.096637 2.789844 5.452234 4.965269 4.737012 6.658904 6.263131 7.002669 8.433528 1.778722 0.000000 9.191062 9.023455 8.942399 2.729929 2.349655 2.160139 2.689060 4.148814 1.104128 3.493830 5.142594 4.827777 3.372882 6.463292 6.213092 6.914356 8.408764 1.769271 1.773397 0.000000 7.184875 7.541602 6.612104 3.396806 4.114076 2.158070 3.086481 3.418270 2.943471 1.098164 4.000054 3.918380 5.419271 4.892097 4.821983 5.244590 6.516306 3.480009 2.770699 3.869278 0.000000 7.981117 8.611891 7.807311 3.038656 4.606304 2.159121 3.516037 4.174862 2.756097 1.099325 4.421258 5.104781 5.733636 5.498320 6.059127 6.225775 7.536206 2.703148 2.971228 3.811238 1.773417 0.000000 6.222638 6.920535 6.161476 2.615180 4.142195 2.170001 2.786197 2.843025 3.491011 1.099844 2.816466 3.814115 5.119061 3.766529 4.558481 4.534900 5.817009 3.821036 3.846772 4.319281 1.773378 1.763048 0.000000 4.888673 5.573001 5.582127 2.464081 3.878292 3.337425 2.711033 2.159545 4.756442 3.442810 1.094662 3.417748 4.077862 2.170059 3.896991 3.416946 4.698260 5.150877 5.489012 5.078163 4.169560 4.129910 2.677074 0.000000 5.814601 5.031363 5.026738 4.141276 2.711236 3.750469 2.696262 2.162558 4.547128 4.278912 3.417839 1.092337 3.498540 3.899246 2.165297 3.417014 4.663619 5.592831 4.604790 4.503685 4.035983 5.354575 4.351876 4.312914 0.000000 8.343003 7.606314 8.342023 3.875565 1.994649 4.321140 3.256520 3.991625 4.392211 5.730453 4.951845 4.282536 1.095654 5.962834 5.418129 6.160451 7.496784 5.111767 5.000059 3.533078 6.105104 6.469734 6.027380 5.168798 3.971163 0.000000 7.715414 7.415509 8.078027 2.655978 2.091241 3.648419 2.647296 3.428086 4.047330 4.985799 3.975009 4.265439 1.095453 5.129227 5.356451 5.721227 7.109966 4.533778 4.943091 3.442439 5.642727 5.619657 5.094530 3.859031 4.376785 1.809766 0.000000 6.600321 5.929314 6.784046 3.486033 2.094139 4.168579 2.718132 2.790285 4.831100 5.319257 3.513500 3.102102 1.093216 4.331773 4.003916 4.537579 5.824575 5.600221 5.486305 4.312662 5.721084 6.202724 5.292982 3.880136 3.197695 1.809750 1.810452 0.000000 2.513477 3.741211 3.756803 4.871702 5.693473 5.467460 4.659092 3.406991 6.949025 5.235208 2.151725 3.898558 5.770323 1.091645 3.429614 2.176463 2.766760 7.469490 7.492997 7.285312 5.610401 6.001078 4.270950 2.487247 4.990743 6.811360 5.795715 5.147733 0.000000 4.032446 2.866698 2.853706 5.905894 4.970426 5.728922 4.650805 3.408495 6.805718 5.818509 3.894530 2.155315 5.378961 3.425627 1.092090 2.173204 2.703286 7.781615 6.865993 6.895493 5.505988 6.902165 5.480354 4.989045 2.489374 5.953938 6.159084 4.657648 4.337532 0.000000 1.0858951 0.2153010 0.2026974 -10.14951 -10.01026 -9.97227 -9.94859 -9.94118 -9.93898 -9.93554 -9.93444 -9.92927 -9.92621 -9.89546 -9.88890 -1.24024 -1.13329 -1.13018 -1.01996 -0.94868 -0.81992 -0.74406 -0.71111 -0.70773 -0.66955 -0.64971 -0.63369 -0.59401 -0.58276 -0.54910 -0.53234 -0.53020 -0.52566 -0.51841 -0.47875 -0.45693 -0.43646 -0.42249 -0.41526 -0.40853 -0.40345 -0.40300 -0.40044 -0.39815 -0.39186 -0.38154 -0.36953 -0.36408 -0.35725 -0.35218 -0.34898 -0.34058 -0.33538 -0.33350 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13094 0.86128 1.02802 0.89280 1.34057 1.39162 1.21768 0.44475 0.48112 0.35261 1.13095 0.86129 1.02756 0.89771 1.34404 1.21017 1.39355 0.44315 0.34780 0.48476 1.13095 0.86129 1.02757 0.89768 1.37328 1.29139 1.28309 0.46191 0.41013 0.40368 1.13260 0.85900 0.96553 0.96139 1.20244 1.14678 1.00919 0.38064 0.32761 0.29593 1.13229 0.85942 0.93745 0.90936 1.30224 0.95921 1.19016 0.44004 0.12833 0.39794 1.17445 0.81385 0.76492 0.44095 0.90689 0.87429 0.74338 -0.01678 -0.10233 0.04161 1.17438 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0.21473 0.51585 0.25115 0.51453 0.24362 0.51784 0.25838 0.51318 0.22034 0.51407 0.22432 3.1750 0.0482 -0.5815 3.2282 -113.6277 -93.1393 -96.2045 -2.2744 -3.0925 -0.5423 -12.6372 7.8512 4.7860 -2.2744 -3.0925 -0.5423 57.9008 15.3287 -0.4694 15.7966 -5.7928 -5.6189 -23.6996 1.0054 4.6146 7.1691 -5156.4700 -830.0235 -459.3074 -38.6781 -29.6251 48.2336 30.0090 -9.1388 24.4326 -922.3731 -926.5228 -227.1663 13.3712 1.0103 -5.5674 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 0 233.12240959999986 AuxInfo=1/0/N:9,10,13,11,12,14,15,8,16,6,7,17,1,2,3,5,4/E:(1,2)(4,5)(6,7)(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:30FFFOOCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s4s5s6;s7;s6;s6;s8;s8;s5;s11;s12;s14s15;s1s2s3s16;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264045 0.000000 2.272936 2.263964 0.000000 7.103765 7.275113 7.512096 0.000000 7.434977 6.999054 7.122885 2.482778 0.000000 7.331452 7.653011 7.433328 1.543915 2.481867 0.000000 6.535383 6.491188 6.524860 1.503312 1.426255 1.514134 0.000000 5.060162 5.028369 5.059095 2.548566 2.464439 2.669437 1.508093 0.000000 8.799208 9.010010 8.733336 2.570820 2.860785 1.518763 2.614778 3.989475 0.000000 6.908852 7.666421 7.165683 2.571269 3.838167 1.518715 2.638186 3.139509 2.575378 0.000000 4.223442 4.520756 4.836285 2.896036 3.673357 3.412983 2.548136 1.415705 4.884243 3.508367 0.000000 4.839296 4.508251 4.223778 3.854458 2.929113 3.659057 2.525579 1.418868 4.769810 4.050033 2.448753 0.000000 7.586888 6.812859 7.379995 3.080608 1.478820 3.681209 2.429235 3.056067 4.100286 5.030197 3.967464 3.505642 0.000000 2.833901 3.287272 3.688460 4.304853 4.832177 4.724307 3.840249 2.451170 6.202477 4.604165 1.409396 2.827294 5.003844 0.000000 3.692853 3.274339 2.837016 5.001219 4.292287 4.903488 3.824568 2.452865 6.110422 5.027228 2.828643 1.407825 4.646923 2.455632 0.000000 2.431200 2.438545 2.431117 5.177957 5.078164 5.335671 4.333744 2.825805 6.719966 5.255648 2.441641 2.440748 5.287134 1.414324 1.415686 0.000000 1.415893 1.427634 1.416863 6.639876 6.531104 6.812122 5.833793 4.325956 8.203429 6.617041 3.815102 3.812848 6.640674 2.523018 2.522265 1.500667 0.000000 9.439135 9.803477 9.559561 2.950151 3.830641 2.159449 3.451436 4.798890 1.105145 2.842949 5.485188 5.720547 4.926811 6.829534 7.018225 7.494545 8.967494 0.000000 9.054143 9.296677 8.767485 3.507512 3.328662 2.164642 3.195592 4.395677 1.105805 2.834949 5.419009 4.903738 4.713200 6.631579 6.213803 6.966966 8.410052 1.789748 0.000000 9.192218 9.144020 9.046875 2.734904 2.418608 2.170330 2.699282 4.182985 1.099434 3.516009 5.176181 4.900506 3.466987 6.514975 6.296204 6.987476 8.483756 1.798065 1.790021 0.000000 7.160933 7.949312 7.145388 3.506383 4.215481 2.164693 3.209624 3.608435 2.841055 1.105679 4.173174 4.173979 5.557266 5.109657 5.106605 5.511104 6.810597 3.211488 2.652689 3.833467 0.000000 7.651859 8.550249 8.106274 2.959559 4.632196 2.159521 3.474142 4.101255 2.835263 1.104915 4.271702 5.118357 5.753868 5.376513 6.069752 6.175771 7.499084 2.655762 3.189323 3.838031 1.786902 0.000000 5.890432 6.797174 6.339657 2.746763 4.133001 2.186196 2.763341 2.732620 3.527448 1.101163 2.734115 3.684437 5.153357 3.676460 4.427980 4.419107 5.713998 3.845330 3.842671 4.345854 1.789563 1.789397 0.000000 4.891614 5.347706 5.808436 2.477259 3.962690 3.320527 2.742808 2.165354 4.769381 3.394829 1.094353 3.433057 4.193137 2.184133 3.922799 3.440991 4.704308 5.174564 5.466989 5.088118 4.276949 3.909867 2.657090 0.000000 5.808480 5.323430 4.885691 4.199810 2.659934 3.764448 2.715205 2.174963 4.570174 4.338559 3.436949 1.094582 3.396267 3.921786 2.176249 3.436593 4.695936 5.616408 4.536295 4.590744 4.285349 5.423481 4.229248 4.329312 0.000000 8.464372 7.512452 8.053493 4.025064 2.064665 4.448017 3.329198 4.008611 4.563918 5.861069 5.017919 4.209617 1.099970 5.990373 5.331527 6.123662 7.421878 5.411969 5.057315 3.748864 6.278370 6.580886 6.091971 5.289789 3.854445 0.000000 7.938286 7.286174 8.020708 2.767848 2.126474 3.743911 2.703183 3.480539 4.141124 5.107024 4.100900 4.255266 1.104869 5.237736 5.361419 5.778338 7.136117 4.762958 4.956648 3.490135 5.805824 5.656738 5.235642 4.038385 4.318629 1.809820 0.000000 6.754500 5.800987 6.531247 3.531405 2.144140 4.194532 2.738284 2.773778 4.893984 5.351595 3.535750 3.027245 1.106744 4.332147 3.929784 4.498088 5.755648 5.750589 5.454294 4.410903 5.872087 6.164075 5.255505 3.937980 3.105231 1.806329 1.810912 0.000000 2.517143 3.373367 4.026457 4.928615 5.778403 5.486973 4.723195 3.443938 6.992655 5.232594 2.177267 3.921572 5.856459 1.094291 3.445778 2.178372 2.731926 7.508858 7.485191 7.343279 5.812856 5.855919 4.220350 2.524465 5.016072 6.873215 5.948121 5.176766 0.000000 4.031302 3.353187 2.523173 5.980514 4.968117 5.757529 4.700853 3.446231 6.846781 5.879238 3.922930 2.176405 5.313276 3.445639 1.094324 2.179704 2.730413 7.809743 6.819591 6.997292 5.804913 6.950262 5.344803 5.017109 2.513569 5.837233 6.142897 4.576791 4.347317 0.000000 1.0320144 0.2139659 0.2006678 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= 191 191 191 191 191 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 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= 8256 NPrTT= 42591 LenC2= 7339 LenP2D= 24256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.55D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -913.638979012162 -913.715494338987 -0.076515326825 -913.926155595687 -0.210661256700 -913.936679356199 -0.010523760511 -913.942665137926 -0.005985781728 -913.943638805865 -0.000973667939 -913.943663275838 -0.000024469973 -913.943667817801 -0.000004541964 -913.943678763580 -0.000010945778 -913.943678783935 -0.000000020355 -913.943679003726 -0.000000219791 -913.943679069238 -0.000000065512 -913.943679079434 -0.000000010196 -913.943679079715 -0.000000000281 -913.943679079807 -0.000000000092 -913.943679079786 0.000000000021 -913.943679080 16 9.109208264648e+02 -4.659963721707e+03 1.578402701371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24915133e+00 1.89563651e-02 -2.28792858e-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 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 1 1 1 1 -0.011334228 -0.020572435 0.068002785 -0.017707470 0.070000974 -0.019723883 -0.009102511 -0.050067222 -0.054683139 0.003608453 0.004869574 0.039299356 0.004667866 -0.001588296 -0.019238731 -0.007478395 -0.003446251 -0.013532123 0.006083304 -0.005908974 -0.007866286 0.010293715 -0.003836066 0.002346900 0.010497751 0.011009402 -0.004799543 -0.005092213 -0.010578333 0.002899309 0.003418028 -0.002217171 0.008646530 0.001415801 0.003249569 -0.008452957 0.005178642 0.003630716 -0.005212858 -0.005277355 -0.002454851 0.008518278 -0.004499979 0.002533873 -0.009240955 -0.009038214 -0.001633722 0.003210313 0.035926882 0.001085817 0.004446436 0.001056365 -0.004424055 0.003536392 -0.000825903 -0.004163182 -0.004173740 -0.002295662 -0.001236083 0.000175852 -0.000110255 -0.001079570 -0.004808310 0.004307816 -0.001410674 0.000837930 -0.002171375 0.001811544 0.000133796 0.000555154 0.000070881 -0.000835589 0.000787565 0.000315274 -0.001026992 -0.001128887 0.008020613 0.003344430 0.001225992 0.002369050 0.006393131 -0.007544321 0.005805917 0.002729110 -0.003362191 -0.000250179 0.000334050 -0.002054374 0.000093861 -0.001259490 0.070000974 0.015450704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -913.967369131911 -913.967426350795 -0.000057218885 -913.967493284763 -0.000066933968 -913.967491955725 0.000001329038 -913.967493929729 -0.000001974004 -913.967493901204 0.000000028524 -913.967493945376 -0.000000044172 -913.967493947024 -0.000000001648 -913.967493947091 -0.000000000067 -913.967493947127 -0.000000000036 -913.967493947 10 9.097654482921e+02 -4.624360350687e+03 1.561442509322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.306275 -24.305971 -24.298807 -18.788500 -18.776588 -10.153985 -10.015491 -9.976556 -9.953883 -9.946615 -9.944871 -9.939579 -9.939079 -9.933158 -9.930546 -9.901535 -9.894564 -1.187979 -1.114839 -1.106521 -0.994313 -0.933204 -0.814966 -0.742236 -0.710711 -0.705815 -0.667001 -0.647915 -0.632536 -0.587658 -0.581375 -0.552445 -0.518743 -0.514965 -0.514241 -0.510869 -0.472813 -0.450261 -0.432232 -0.423029 -0.409497 -0.402693 -0.402029 -0.399214 -0.389677 -0.388836 -0.388291 -0.381012 -0.367242 -0.360513 -0.358569 -0.352943 -0.346417 -0.343697 -0.336724 -0.333586 -0.330779 -0.320393 -0.302126 -0.272187 -0.256152 -0.246854 -0.237923 -0.228038 -0.086809 -0.066043 0.021659 0.029390 0.031939 0.040113 0.041757 0.070231 0.081723 0.094831 0.103519 0.105383 0.111736 0.118867 0.132552 0.135104 0.136065 0.146870 0.157679 0.160669 0.166671 0.169512 0.171247 0.182463 0.187613 0.189360 0.198351 0.201100 0.205055 0.224565 0.232996 0.233644 0.244873 0.259823 0.265322 0.280773 0.285731 0.291787 0.298298 0.313252 0.317053 0.321422 0.338307 0.342320 0.347861 0.350484 0.366560 0.376290 0.380276 0.391415 0.396646 0.409171 0.417987 0.425495 0.429780 0.440164 0.446816 0.464630 0.483451 0.490427 0.523960 0.528848 0.565717 0.577757 0.598580 0.625371 0.631087 0.646402 0.664552 0.693879 0.716003 0.729622 0.765693 0.775980 0.781088 0.807205 0.821127 0.850447 0.862864 0.879067 0.903222 0.911581 0.917496 0.933108 0.942388 0.955920 0.976468 1.003257 1.011925 1.023809 1.041360 1.060114 1.069617 1.075112 1.085870 1.094581 1.119441 1.128653 1.130699 1.147055 1.153750 1.178190 1.182470 1.201414 1.232316 1.240397 1.252570 1.289382 1.403165 1.464600 1.674704 1.737866 1.798388 1.843173 2.172378 22.235736 22.393719 22.460120 22.527829 22.551502 22.553937 22.608525 22.634745 22.640202 22.659356 22.710430 22.760147 41.530056 41.552163 52.908961 52.928256 53.056840 37.166735 37.166773 37.167198 29.116936 29.117215 15.964985 15.957413 15.958461 15.953533 15.958240 15.953689 15.954388 15.954435 15.954041 15.953986 15.955277 15.955463 3.298623 3.871585 3.882562 2.265942 2.578791 1.549481 1.793753 1.586738 1.627287 1.933473 1.695145 1.686650 2.206651 1.525641 1.943535 1.394968 2.634606 2.596007 1.817646 1.610194 1.475526 1.402359 1.379078 1.467102 1.251846 1.411335 1.393949 2.941620 2.918435 1.534592 1.346236 2.336719 1.866835 3.219757 1.179346 1.880709 3.455619 2.240470 1.365227 1.423441 1.556309 1.861890 1.804252 1.156545 1.682173 2.225840 2.397469 1.743418 1.401433 2.210765 3.060565 2.272958 2.418143 3.994872 2.229331 1.489834 1.156777 1.965368 1.614422 1.180165 1.080572 1.297325 1.339306 1.233566 1.769365 1.221253 1.274138 1.361922 1.377827 1.818869 1.285611 1.082494 1.407548 1.471997 1.182442 1.491088 1.423478 1.414156 1.326884 1.306877 1.589274 1.788703 2.117933 1.916077 1.511771 1.849974 1.305868 1.979503 1.488680 1.677914 1.952623 2.235413 1.552236 1.794869 1.868439 2.059803 2.101827 2.116028 2.226649 1.745278 1.939344 2.136052 1.741535 2.214691 2.107645 2.245230 2.070794 1.917777 1.893507 2.243554 2.070300 3.136120 2.387191 2.519343 1.948384 2.325239 2.430049 2.471868 2.517590 2.850663 3.131703 2.919727 2.650544 2.849795 2.969648 3.069488 2.944707 3.026227 3.018666 2.945280 2.947632 3.203293 3.235513 3.021398 2.948349 3.002718 2.980007 2.993967 2.773251 2.671018 2.990017 2.804792 3.212919 3.087311 2.845913 2.944219 2.774146 2.910312 2.966660 2.789459 2.768272 2.849317 3.166645 2.754553 2.611024 2.931838 2.983958 5.353152 5.400434 6.321494 6.347760 6.450066 57.406194 57.401334 57.412049 57.393996 57.408032 57.408527 57.400757 57.388178 57.395259 57.380979 57.399644 57.383515 105.842542 105.844203 135.441130 135.438535 135.432553 9.097654482921D+02 PT4965.300S 2018-04-10T09:58:52.000+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 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 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13103 0.86124 1.03044 0.91227 1.37243 1.26600 1.27171 0.47032 0.42343 0.42688 1.13104 0.86124 1.03134 0.91306 1.35817 1.16235 1.38359 0.46552 0.36768 0.49279 1.13103 0.86124 1.03041 0.91237 1.36984 1.38813 1.15189 0.46904 0.49326 0.35938 1.13272 0.85892 0.97320 0.97062 1.20965 1.12959 0.97136 0.39982 0.34713 0.30879 1.13236 0.85936 0.94216 0.92159 1.30208 0.94268 1.17580 0.44475 0.14419 0.40273 1.17454 0.81384 0.76319 0.47807 0.90381 0.86906 0.71981 -0.02271 -0.09004 0.06823 1.17447 0.81371 0.75847 0.54068 0.89170 0.83589 0.76387 0.08606 -0.02179 0.11006 1.17438 0.81386 0.75542 0.43832 0.89853 0.77897 0.91479 -0.15899 0.20955 -0.19511 1.17421 0.81428 0.72665 0.70102 0.86116 0.95433 0.91397 0.14010 0.24492 0.19060 1.17420 0.81426 0.72452 0.71895 0.93331 0.86813 0.92961 0.21811 0.14209 0.21515 1.17438 0.81398 0.75156 0.57113 0.92452 0.76082 0.92962 0.04505 0.23309 0.17841 1.17438 0.81397 0.75081 0.56438 0.92265 0.76816 0.92329 0.04828 0.22669 0.17326 1.17436 0.81429 0.74697 0.68875 0.96229 0.74638 0.92205 0.18732 0.10057 0.18769 1.17438 0.81401 0.75239 0.56716 0.93060 0.76120 0.91964 0.07309 0.22086 0.12447 1.17438 0.81402 0.75241 0.57028 0.93054 0.75951 0.92199 0.07709 0.21890 0.11981 1.17429 0.81407 0.75537 0.40720 0.85943 0.83821 0.93258 -0.11791 0.20446 -0.15509 1.17490 0.81369 0.81545 0.36012 0.91180 0.68795 0.67987 0.10969 0.08388 0.10225 0.50733 0.27103 0.50666 0.28051 0.50605 0.22614 0.50637 0.27356 0.50723 0.26296 0.51058 0.23650 0.50928 0.19953 0.51179 0.21739 0.51362 0.25234 0.51057 0.24577 0.51191 0.26333 0.51163 0.22464 0.51175 0.22466 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 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 H H H H -0.165739 -0.166779 -0.166583 -0.301806 -0.267690 0.322211 0.046875 0.370271 -0.721246 -0.738335 -0.382552 -0.365870 -0.530667 -0.337816 -0.338939 0.287386 0.260404 0.221647 0.212833 0.267805 0.220074 0.229811 0.252911 0.291194 0.270811 0.234045 0.243660 0.224757 0.263728 0.263598 0.00000 1.30882303e+00 -3.32951429e-02 -3.44763366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3267 -0.0846 -0.8763 3.4412 -114.7129 -92.3346 -97.0240 -2.2943 -3.1745 -0.9715 -13.3558 9.0226 4.3332 -2.2943 -3.1745 -0.9715 56.9926 17.2118 -1.0753 19.2905 -11.1087 -9.0749 -24.3711 -0.0852 1.2691 6.7496 -5216.8660 -845.8019 -482.3499 -28.8913 -22.2882 67.3536 43.7021 -12.1263 38.5016 -928.7295 -940.9845 -233.0129 15.3181 11.3959 -2.9712 0 -913.9674939 9.165E-9 9.127E-6 -9.9297039,6.7080866,3.2216173,-1.7057618,-2.3601996,-0.7222753 C01 [X(C12H13F3O2)] 1.308823 -0.0332951 -0.3447634 @ 0.000000218 -0.000011287 0.000018991 0.000001428 -0.000019303 -0.000004525 0.000008207 0.000007938 0.000011985 0.000010120 -0.000001367 0.000009737 -0.000014406 -0.000007908 -0.000004180 -0.000019399 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AuxInfo=1/0/N:9,10,13,11,12,14,15,8,16,6,7,17,1,2,3,5,4/E:(1,2)(4,5)(6,7)(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:30FFFOOCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s4s5s6;s7;s6;s6;s8;s8;s5;s11;s12;s14s15;s1s2s3s16;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000292129 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13F3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.12240959999986 0 1 AuxInfo=1/0/N:9,10,13,11,12,14,15,8,16,6,7,17,1,2,3,5,4/E:(1,2)(4,5)(6,7)(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:30FFFOOCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s4s5s6;s7;s6;s6;s8;s8;s5;s11;s12;s14s15;s1s2s3s16;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11900.inp" -scrdir="/scratch/" chk=000292129-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 000292129 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000171 0.000054 0.043818 0.011737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.262541e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1239.1848800112 196 460 196 64 64 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 0 233.12240959999986 AuxInfo=1/0/N:9,10,13,11,12,14,15,8,16,6,7,17,1,2,3,5,4/E:(1,2)(4,5)(6,7)(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:30FFFOOCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s4s5s6;s7;s6;s6;s8;s8;s5;s11;s12;s14s15;s1s2s3s16;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264046 0.000000 2.272936 2.263964 0.000000 7.103765 7.275113 7.512096 0.000000 7.434978 6.999054 7.122886 2.482778 0.000000 7.331452 7.653010 7.433328 1.543914 2.481867 0.000000 6.535383 6.491189 6.524860 1.503311 1.426255 1.514134 0.000000 5.060162 5.028368 5.059095 2.548566 2.464440 2.669437 1.508094 0.000000 8.799208 9.010010 8.733336 2.570819 2.860785 1.518763 2.614778 3.989475 0.000000 6.908853 7.666422 7.165684 2.571269 3.838168 1.518716 2.638187 3.139510 2.575378 0.000000 4.223442 4.520756 4.836286 2.896036 3.673357 3.412982 2.548136 1.415705 4.884243 3.508368 0.000000 4.839296 4.508251 4.223778 3.854458 2.929113 3.659056 2.525579 1.418868 4.769810 4.050033 2.448753 0.000000 7.586887 6.812858 7.379995 3.080609 1.478819 3.681208 2.429234 3.056067 4.100286 5.030198 3.967464 3.505641 0.000000 2.833901 3.287273 3.688461 4.304853 4.832178 4.724307 3.840249 2.451170 6.202476 4.604166 1.409396 2.827293 5.003844 0.000000 3.692853 3.274339 2.837016 5.001219 4.292287 4.903488 3.824568 2.452865 6.110422 5.027229 2.828644 1.407825 4.646923 2.455632 0.000000 2.431199 2.438545 2.431117 5.177957 5.078165 5.335671 4.333745 2.825805 6.719966 5.255649 2.441642 2.440749 5.287133 1.414325 1.415686 0.000000 1.415893 1.427634 1.416863 6.639876 6.531105 6.812122 5.833793 4.325956 8.203429 6.617042 3.815103 3.812849 6.640674 2.523019 2.522265 1.500667 0.000000 9.439135 9.803477 9.559561 2.950151 3.830641 2.159450 3.451436 4.798891 1.105145 2.842949 5.485188 5.720547 4.926811 6.829534 7.018225 7.494546 8.967495 0.000000 9.054143 9.296676 8.767484 3.507511 3.328662 2.164641 3.195592 4.395677 1.105805 2.834948 5.419009 4.903737 4.713200 6.631579 6.213803 6.966966 8.410052 1.789747 0.000000 9.192219 9.144020 9.046875 2.734903 2.418608 2.170330 2.699282 4.182985 1.099433 3.516009 5.176180 4.900505 3.466987 6.514975 6.296204 6.987476 8.483757 1.798064 1.790021 0.000000 7.160932 7.949312 7.145388 3.506382 4.215482 2.164693 3.209624 3.608435 2.841056 1.105678 4.173173 4.173979 5.557266 5.109656 5.106605 5.511104 6.810597 3.211489 2.652689 3.833467 0.000000 7.651859 8.550249 8.106274 2.959558 4.632196 2.159522 3.474142 4.101255 2.835264 1.104914 4.271702 5.118356 5.753868 5.376512 6.069752 6.175772 7.499084 2.655763 3.189322 3.838031 1.786901 0.000000 5.890432 6.797174 6.339657 2.746762 4.133002 2.186197 2.763341 2.732619 3.527448 1.101163 2.734115 3.684437 5.153357 3.676460 4.427980 4.419107 5.713999 3.845330 3.842670 4.345854 1.789562 1.789397 0.000000 4.891614 5.347706 5.808436 2.477259 3.962690 3.320527 2.742808 2.165354 4.769381 3.394830 1.094352 3.433057 4.193137 2.184132 3.922799 3.440991 4.704309 5.174564 5.466989 5.088118 4.276948 3.909867 2.657090 0.000000 5.808481 5.323430 4.885691 4.199810 2.659934 3.764448 2.715205 2.174963 4.570174 4.338560 3.436950 1.094583 3.396266 3.921787 2.176249 3.436593 4.695937 5.616408 4.536295 4.590744 4.285349 5.423481 4.229248 4.329312 0.000000 8.464372 7.512452 8.053493 4.025064 2.064664 4.448017 3.329197 4.008612 4.563917 5.861069 5.017919 4.209617 1.099970 5.990373 5.331528 6.123662 7.421878 5.411968 5.057315 3.748864 6.278370 6.580886 6.091971 5.289789 3.854444 0.000000 7.938286 7.286174 8.020707 2.767848 2.126474 3.743910 2.703183 3.480539 4.141124 5.107024 4.100900 4.255266 1.104869 5.237736 5.361419 5.778338 7.136117 4.762959 4.956647 3.490136 5.805824 5.656738 5.235642 4.038385 4.318629 1.809820 0.000000 6.754500 5.800988 6.531247 3.531405 2.144139 4.194532 2.738284 2.773779 4.893984 5.351596 3.535751 3.027245 1.106743 4.332148 3.929784 4.498089 5.755649 5.750589 5.454293 4.410903 5.872087 6.164075 5.255505 3.937981 3.105231 1.806328 1.810912 0.000000 2.517144 3.373368 4.026458 4.928615 5.778403 5.486973 4.723195 3.443937 6.992655 5.232594 2.177266 3.921572 5.856458 1.094291 3.445778 2.178372 2.731926 7.508858 7.485190 7.343278 5.812855 5.855919 4.220350 2.524465 5.016073 6.873215 5.948120 5.176766 0.000000 4.031302 3.353187 2.523173 5.980513 4.968118 5.757529 4.700853 3.446231 6.846781 5.879238 3.922930 2.176405 5.313275 3.445640 1.094324 2.179704 2.730413 7.809743 6.819590 6.997292 5.804912 6.950262 5.344802 5.017109 2.513570 5.837233 6.142897 4.576791 4.347317 0.000000 C12H13F3O2 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 0 233.12240959999986 AuxInfo=1/0/N:9,10,13,11,12,14,15,8,16,6,7,17,1,2,3,5,4/E:(1,2)(4,5)(6,7)(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:30FFFOOCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s4s5s6;s7;s6;s6;s8;s8;s5;s11;s12;s14s15;s1s2s3s16;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0320143 0.2139659 0.2006678 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= 8256 NPrTT= 42591 LenC2= 7339 LenP2D= 24256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.55D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -913.660017468196 -913.704423007188 -0.044405538992 -913.937199288671 -0.232776281483 -913.954074986312 -0.016875697642 -913.965089748010 -0.011014761697 -913.967378292746 -0.002288544736 -913.967452305411 -0.000074012665 -913.967466505174 -0.000014199763 -913.967504355975 -0.000037850801 -913.967504292785 0.000000063191 -913.967504661335 -0.000000368551 -913.967504699883 -0.000000038547 -913.967504718011 -0.000000018128 -913.967504718810 -0.000000000799 -913.967504718858 -0.000000000048 -913.967504718837 0.000000000021 -913.967504719 16 9.097654109298e+02 -4.624360473933e+03 1.561442678273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202036. 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= 19306 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= 9.08D-15 1.08D-09 XBig12= 2.77D+02 9.82D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.08D-15 1.08D-09 XBig12= 6.77D+01 1.54D+00. 90 vectors produced by pass 2 Test12= 9.08D-15 1.08D-09 XBig12= 2.36D-01 5.99D-02. 90 vectors produced by pass 3 Test12= 9.08D-15 1.08D-09 XBig12= 1.31D-04 2.31D-03. 64 vectors produced by pass 4 Test12= 9.08D-15 1.08D-09 XBig12= 2.18D-08 1.31D-05. 7 vectors produced by pass 5 Test12= 9.08D-15 1.08D-09 XBig12= 1.76D-12 1.47D-07. 3 vectors produced by pass 6 Test12= 9.08D-15 1.08D-09 XBig12= 9.68D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 434 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.747 4.027 115.945 -2.284 10.558 112.622 288.603 4.693 190.825 0.410 42.702 235.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1741.100S 2018-04-10T10:06:13.000+02:00 -24.30628 -24.30598 -24.29880 -18.78849 -18.77659 -10.15398 -10.01550 -9.97656 -9.95388 -9.94661 -9.94487 -9.93957 -9.93908 -9.93315 -9.93054 -9.90153 -9.89456 -1.18798 -1.11484 -1.10652 -0.99431 -0.93320 -0.81496 -0.74224 -0.71071 -0.70582 -0.66700 -0.64791 -0.63253 -0.58766 -0.58137 -0.55244 -0.51874 -0.51496 -0.51424 -0.51087 -0.47281 -0.45026 -0.43223 -0.42303 -0.40950 -0.40269 -0.40203 -0.39921 -0.38968 -0.38883 -0.38829 -0.38101 -0.36724 -0.36051 -0.35857 -0.35294 -0.34642 -0.34370 -0.33672 -0.33358 -0.33078 -0.32039 -0.30212 -0.27219 -0.25615 -0.24685 -0.23792 -0.22803 -0.08681 -0.06604 0.02167 0.02940 0.03194 0.04012 0.04176 0.07023 0.08173 0.09484 0.10353 0.10538 0.11173 0.11887 0.13257 0.13511 0.13608 0.14687 0.15771 0.16067 0.16668 0.16951 0.17126 0.18247 0.18762 0.18936 0.19836 0.20111 0.20506 0.22457 0.23299 0.23366 0.24492 0.25984 0.26534 0.28078 0.28573 0.29179 0.29831 0.31326 0.31706 0.32143 0.33832 0.34232 0.34786 0.35051 0.36656 0.37628 0.38030 0.39144 0.39667 0.40918 0.41795 0.42553 0.42978 0.44016 0.44682 0.46462 0.48346 0.49042 0.52390 0.52887 0.56574 0.57778 0.59858 0.62536 0.63107 0.64644 0.66455 0.69388 0.71598 0.72962 0.76569 0.77596 0.78109 0.80724 0.82112 0.85045 0.86287 0.87907 0.90323 0.91158 0.91750 0.93311 0.94237 0.95591 0.97648 1.00327 1.01195 1.02383 1.04137 1.06012 1.06961 1.07512 1.08587 1.09457 1.11944 1.12865 1.13070 1.14705 1.15376 1.17819 1.18248 1.20141 1.23234 1.24042 1.25258 1.28938 1.40317 1.46461 1.67474 1.73788 1.79840 1.84320 2.17242 22.23574 22.39372 22.46012 22.52783 22.55151 22.55394 22.60853 22.63474 22.64021 22.65935 22.71043 22.76015 41.53006 41.55217 52.90896 52.92825 53.05684 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 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 H H H H -0.165769 -0.166800 -0.166596 -0.301748 -0.267774 0.322208 0.046934 0.369829 -0.721311 -0.738246 -0.382235 -0.365728 -0.530584 -0.337814 -0.338957 0.287365 0.260536 0.221645 0.212840 0.267824 0.220043 0.229780 0.252908 0.291118 0.270762 0.234034 0.243657 0.224739 0.263745 0.263594 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 F F F O O C C C C C C C C C C C C -0.165769 -0.166800 -0.166596 -0.301748 -0.267774 0.322208 0.046934 0.369829 -0.019002 -0.035515 -0.091117 -0.094966 0.171845 -0.074069 -0.075363 0.287365 0.260536 0.00000 -1.30892586e+00 5.21673659e-02 3.42162609e-01 1.80746590e+02 4.02699993e+00 1.15945322e+02 -2.28449518e+00 1.05575728e+01 1.12622100e+02 -3.3697 -0.0008 -0.0001 0.0007 4.5864 9.3300 14.5270 44.3423 57.1634 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 13.9570 44.3282 57.1582 94.1939 98.5239 114.9134 120.2562 144.8894 167.1797 175.7055 196.3623 226.2876 241.1771 258.7654 324.4292 355.8004 364.6694 370.9162 405.8056 410.1036 430.2564 455.7896 480.6243 516.4691 538.1392 550.6300 588.1394 619.2240 630.7774 664.4726 734.4543 747.1892 835.2952 867.1788 869.8607 890.0584 918.4088 942.1324 977.7563 984.7411 986.3618 994.7738 1000.0386 1015.6072 1023.0320 1036.9060 1085.2104 1113.1322 1118.4220 1133.4741 1158.4348 1190.9963 1240.0687 1260.2656 1282.5742 1304.9628 1372.1140 1376.5819 1386.3197 1398.7732 1406.4175 1431.5702 1451.4693 1458.7672 1462.2489 1475.9701 1477.9626 1481.9511 1505.2351 1582.6645 1623.7425 2974.1318 2989.2709 2993.6172 3070.3762 3073.9458 3080.4632 3110.7116 3127.1293 3130.3616 3151.2245 3153.7274 3169.9421 3174.0319 10.5765 5.2440 3.7454 2.9512 3.7961 1.0509 5.4240 2.8660 1.1472 1.5327 2.4560 5.6861 5.4553 4.6198 3.2149 8.2475 5.1954 2.8838 5.1162 3.2109 5.7362 6.1639 6.4317 9.4256 3.7879 6.5434 3.6148 8.1851 8.0127 6.4768 5.8925 4.9058 2.1577 1.4086 3.2008 2.5899 4.3307 1.4055 3.2471 1.9390 1.6034 4.1511 1.5441 3.6000 7.5169 2.1859 2.4444 1.6563 1.3779 1.4816 1.4269 1.1276 3.5438 3.7773 5.3591 1.2689 3.6972 5.6449 1.3181 1.2212 3.4497 1.1674 1.0494 1.0504 1.0512 1.0516 1.0808 1.1226 2.7194 7.5749 6.2939 1.0316 1.0378 1.0376 1.1033 1.0986 1.0980 1.0985 1.1021 1.0979 1.0884 1.0886 1.0965 1.0976 0.0012 0.0061 0.0072 0.0154 0.0217 0.0082 0.0462 0.0354 0.0189 0.0279 0.0558 0.1715 0.1870 0.1823 0.1994 0.6152 0.4071 0.2338 0.4964 0.3182 0.6257 0.7545 0.8754 1.4813 0.6463 1.1689 0.7367 1.8491 1.8784 1.6849 1.8727 1.6137 0.8870 0.6241 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