Gaussian 09 GINC-KIMIK2027 CBGUSER 000292990 EM64L-G09RevD.01 24-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 444.8653999999998 0 1 AuxInfo=1/0/N:19,20,15,16,21,22,11,12,17,18,13,14,23,24,3,4,5,6,1,2,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,24.1/rA:28ClClClClClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s11;s1s11;s2s12;s3s11;s4s12;s13;s14;s15;s16;s5s17s19;s6s18s20;s7s9s17;s8s10s18;s19;s20;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11403.inp" -scrdir="/scratch/" chk=000292990.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 000292990 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 35 35 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 9 10 11 11 11 12 12 13 14 15 16 17 17 18 18 19 19 20 20 13 14 15 16 21 22 23 27 24 28 23 24 12 13 15 14 16 17 18 19 20 21 23 22 24 21 25 22 26 1.707 1.707 1.7125 1.7125 1.7101 1.7102 1.3728 0.9982 1.3728 0.9982 1.2061 1.2062 1.4715 1.4042 1.4074 1.4042 1.4074 1.4057 1.4057 1.3961 1.3961 1.4035 1.4834 1.4035 1.4834 1.3978 1.094 1.3978 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 24 12 12 13 11 11 14 1 1 11 2 2 12 3 3 11 4 4 12 13 13 21 14 14 22 15 15 21 16 16 22 5 5 17 6 6 18 7 7 9 8 8 10 7 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 27 28 13 15 15 14 16 16 11 17 17 12 18 18 11 19 19 12 20 20 21 23 23 22 24 24 21 25 25 22 26 26 17 19 19 18 20 20 9 17 17 10 18 18 112.3525 112.3496 120.9477 121.065 117.9872 120.9483 121.0631 117.9885 119.6038 118.9333 121.4623 119.5997 118.9361 121.4635 119.2704 118.8401 121.8894 119.2707 118.8418 121.8874 118.6029 118.9813 122.4092 118.6002 118.9783 122.415 118.686 120.6796 120.6342 118.6867 120.6798 120.6333 119.8892 118.7324 121.3707 119.8951 118.7249 121.3722 120.5748 110.611 128.8073 120.5686 110.618 128.8067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 13 13 15 15 12 12 15 15 12 12 13 13 11 11 16 16 11 11 14 14 1 1 11 11 2 2 12 12 3 3 11 11 4 4 12 12 13 13 23 23 13 13 21 21 14 14 24 24 14 14 22 22 15 15 25 25 16 16 26 26 7 7 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 24 24 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 21 21 21 21 22 22 22 22 9 17 10 18 14 16 14 16 1 17 1 17 3 19 3 19 2 18 2 18 4 20 4 20 21 23 21 23 22 24 22 24 21 25 21 25 22 26 22 26 5 19 5 19 7 9 7 9 6 20 6 20 8 10 8 10 5 17 5 17 6 18 6 18 0.8547 179.9833 0.8524 179.9825 90.1675 -89.925 -89.9237 89.9838 -0.1301 -179.8214 179.9584 0.267 0.0654 -179.8113 179.9769 0.1001 -0.1331 -179.8245 179.9566 0.2652 0.0668 -179.8076 179.977 0.1026 179.8644 0.7709 -0.4423 -179.5357 179.863 0.7699 -0.4436 -179.5367 179.845 -0.0151 -0.2777 179.8622 179.8475 -0.0138 -0.2776 179.8611 -178.7197 0.2574 0.341 179.3181 -136.0266 43.0106 44.9162 -136.0466 -178.7095 0.2614 0.3508 179.3216 -136.0872 42.9516 44.856 -136.1052 179.0827 0.0941 -1.0571 179.9543 179.0733 0.0907 -1.0653 179.9521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 15576 NPrTT= 75976 LenC2= 12153 LenP2D= 36089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.72D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00640 0.00985 0.01405 0.01513 0.01691 0.01739 0.01819 0.01961 0.02016 0.02023 0.02036 0.02038 0.02052 0.02063 0.02078 0.02084 0.02099 0.02105 0.02126 0.02129 0.02284 0.03155 0.04981 0.05667 0.12022 0.15755 0.16000 0.16001 0.16339 0.18828 0.21526 0.22942 0.23553 0.24206 0.24669 0.24937 0.24994 0.24995 0.25000 0.25000 0.25000 0.25000 0.25000 0.25060 0.25088 0.25295 0.25602 0.26324 0.28334 0.32824 0.34184 0.34307 0.34354 0.34424 0.34438 0.34696 0.35061 0.35067 0.35254 0.41460 0.41631 0.42045 0.42484 0.44581 0.44631 0.44924 0.45562 0.45969 0.46076 0.47472 0.47620 0.48007 0.48080 0.50445 0.51690 0.91357 1.01796 RFO step: Lambda=-2.74347019D-09. 1 2 3 0.00229574 0.00000536 0.00000000 0.00000387 0.00000004 0.00000004 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 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 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 3.42526 3.42526 3.42124 3.42124 3.42397 3.42397 2.63044 1.88405 2.63044 1.88405 2.35394 2.35394 2.82201 2.67527 2.67663 2.67527 2.67663 2.66798 2.66798 2.65755 2.65755 2.66793 2.85151 2.66793 2.85151 2.65594 2.06329 2.65594 2.06329 1.91651 1.91651 2.12565 2.12520 2.03233 2.12565 2.12520 2.03233 2.07009 2.06362 2.14948 2.07009 2.06362 2.14948 2.08216 2.05820 2.14283 2.08216 2.05820 2.14283 2.04820 2.11773 2.11666 2.04820 2.11773 2.11666 2.06136 2.11117 2.11065 2.06136 2.11117 2.11065 2.08513 2.06589 2.13217 2.08513 2.06589 2.13217 2.16025 1.93220 2.19073 2.16025 1.93220 2.19073 -0.00272 -3.14010 -0.00272 -3.14010 1.57874 -1.56273 -1.56273 1.57897 -0.00253 3.13750 3.13895 -0.00420 -0.00037 -3.14084 3.14133 0.00086 -0.00253 3.13750 3.13895 -0.00420 -0.00038 -3.14084 3.14133 0.00086 -3.13742 0.04082 0.00573 -3.09922 -3.13742 0.04082 0.00573 -3.09922 -3.13978 0.00308 0.00070 -3.13963 -3.13978 0.00308 0.00070 -3.13962 3.13885 -0.00398 -0.03938 3.10099 -1.59477 1.55112 1.58492 -1.55238 3.13884 -0.00398 -0.03938 3.10099 -1.59476 1.55113 1.58492 -1.55238 3.14129 0.00091 -0.00157 3.14124 3.14129 0.00092 -0.00157 3.14124 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 0.00000 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 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 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 0.00000 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 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00008 0.00001 0.00006 -0.00008 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00055 0.00054 0.00055 0.00054 0.00032 0.00029 0.00029 0.00026 -0.00029 0.00004 -0.00025 0.00007 -0.00003 0.00000 -0.00006 -0.00003 -0.00029 0.00004 -0.00025 0.00007 -0.00003 0.00000 -0.00006 -0.00003 0.00028 0.00034 -0.00004 0.00002 0.00028 0.00034 -0.00004 0.00002 0.00000 -0.00007 -0.00003 -0.00010 0.00000 -0.00007 -0.00003 -0.00010 0.00034 -0.00003 0.00029 -0.00008 -0.00473 -0.00475 -0.00467 -0.00469 0.00034 -0.00003 0.00029 -0.00008 -0.00473 -0.00475 -0.00467 -0.00469 -0.00031 0.00006 -0.00024 0.00013 -0.00031 0.00006 -0.00024 0.00013 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 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00002 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00056 0.00055 0.00056 0.00055 0.00034 0.00030 0.00030 0.00027 -0.00029 0.00004 -0.00026 0.00007 -0.00003 0.00000 -0.00007 -0.00003 -0.00029 0.00004 -0.00026 0.00007 -0.00003 0.00000 -0.00007 -0.00003 0.00029 0.00034 -0.00004 0.00002 0.00028 0.00034 -0.00004 0.00002 0.00000 -0.00007 -0.00003 -0.00010 0.00000 -0.00007 -0.00003 -0.00010 0.00035 -0.00003 0.00030 -0.00008 -0.00473 -0.00474 -0.00468 -0.00469 0.00035 -0.00003 0.00030 -0.00008 -0.00473 -0.00474 -0.00468 -0.00469 -0.00031 0.00006 -0.00024 0.00014 -0.00031 0.00006 -0.00024 0.00014 3.42524 3.42524 3.42123 3.42123 3.42397 3.42397 2.63045 1.88405 2.63045 1.88405 2.35395 2.35395 2.82201 2.67527 2.67663 2.67527 2.67663 2.66801 2.66801 2.65754 2.65754 2.66795 2.85149 2.66795 2.85149 2.65594 2.06329 2.65594 2.06329 1.91649 1.91649 2.12567 2.12517 2.03235 2.12567 2.12517 2.03235 2.07005 2.06366 2.14947 2.07005 2.06366 2.14947 2.08217 2.05819 2.14282 2.08217 2.05819 2.14282 2.04818 2.11774 2.11667 2.04818 2.11774 2.11667 2.06136 2.11117 2.11065 2.06136 2.11117 2.11065 2.08519 2.06582 2.13218 2.08519 2.06582 2.13218 2.16022 1.93221 2.19074 2.16022 1.93221 2.19074 -0.00216 -3.13955 -0.00216 -3.13955 1.57908 -1.56243 -1.56243 1.57925 -0.00282 3.13754 3.13869 -0.00413 -0.00041 -3.14084 3.14126 0.00083 -0.00282 3.13754 3.13869 -0.00413 -0.00041 -3.14084 3.14126 0.00083 -3.13713 0.04116 0.00569 -3.09920 -3.13713 0.04116 0.00569 -3.09920 -3.13978 0.00301 0.00067 -3.13973 -3.13978 0.00301 0.00067 -3.13973 3.13919 -0.00401 -0.03908 3.10090 -1.59950 1.54638 1.58024 -1.55707 3.13919 -0.00401 -0.03908 3.10090 -1.59950 1.54638 1.58024 -1.55707 3.14098 0.00098 -0.00181 3.14138 3.14098 0.00098 -0.00181 3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.009688 0.002296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.032656e-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 1 2 3 4 5 6 7 7 8 8 9 10 11 11 11 12 12 13 14 15 16 17 17 18 18 19 19 20 20 13 14 15 16 21 22 23 27 24 28 23 24 12 13 15 14 16 17 18 19 20 21 23 22 24 21 25 22 26 1.8126 1.8126 1.8104 1.8104 1.8119 1.8119 1.392 0.997 1.392 0.997 1.2457 1.2457 1.4933 1.4157 1.4164 1.4157 1.4164 1.4118 1.4118 1.4063 1.4063 1.4118 1.509 1.4118 1.509 1.4055 1.0918 1.4055 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 24 12 12 13 11 11 14 1 1 11 2 2 12 3 3 11 4 4 12 13 13 21 14 14 22 15 15 21 16 16 22 5 5 17 6 6 18 7 7 9 8 8 10 7 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 27 28 13 15 15 14 16 16 11 17 17 12 18 18 11 19 19 12 20 20 21 23 23 22 24 24 21 25 25 22 26 26 17 19 19 18 20 20 9 17 17 10 18 18 109.8081 109.8081 121.791 121.7651 116.4439 121.791 121.7651 116.4439 118.6073 118.2365 123.1562 118.6073 118.2365 123.1562 119.2991 117.926 122.7748 119.2991 117.926 122.7748 117.3531 121.3369 121.2759 117.3531 121.3369 121.2759 118.1071 120.9613 120.9316 118.1071 120.9613 120.9316 119.469 118.3668 122.1642 119.4689 118.3669 122.1642 123.7732 110.7069 125.5194 123.7732 110.7069 125.5195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 28 28 13 13 15 15 12 12 15 15 12 12 13 13 11 11 16 16 11 11 14 14 1 1 11 11 2 2 12 12 3 3 11 11 4 4 12 12 13 13 23 23 13 13 21 21 14 14 24 24 14 14 22 22 15 15 25 25 16 16 26 7 7 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 23 23 24 24 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 21 21 21 21 22 22 22 9 17 10 18 14 16 14 16 1 17 1 17 3 19 3 19 2 18 2 18 4 20 4 20 21 23 21 23 22 24 22 24 21 25 21 25 22 26 22 26 5 19 5 19 7 9 7 9 6 20 6 20 8 10 8 10 5 17 5 17 6 18 6 -0.1556 -179.9146 -0.1557 -179.9146 90.4553 -89.5381 -89.5381 90.4686 -0.1451 179.7656 179.8486 -0.2407 -0.0214 -179.9569 179.9849 0.0494 -0.1451 179.7656 179.8486 -0.2407 -0.0215 -179.957 179.9848 0.0494 -179.7609 2.339 0.3281 -177.572 -179.7608 2.339 0.3281 -177.572 -179.8961 0.1764 0.0402 -179.8873 -179.8961 0.1765 0.0402 -179.8872 179.8426 -0.2278 -2.256 177.6735 -91.3734 88.8728 90.809 -88.9449 179.8425 -0.2279 -2.256 177.6736 -91.3732 88.8729 90.809 -88.9448 179.9827 0.0524 -0.0898 179.9799 179.9828 0.0524 -0.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 444.8653999999998 AuxInfo=1/0/N:19,20,15,16,21,22,11,12,17,18,13,14,23,24,3,4,5,6,1,2,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,24.1/rA:28ClClClClClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s11;s1s11;s2s12;s3s11;s4s12;s13;s14;s15;s16;s5s17s19;s6s18s20;s7s9s17;s8s10s18;s19;s20;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.001983 0.000000 5.384324 4.000675 0.000000 4.000689 5.384251 4.004407 0.000000 5.377974 6.474602 5.350756 6.446349 0.000000 6.474884 5.378110 6.446187 5.350671 10.512449 0.000000 4.093458 6.078027 6.624565 6.813898 2.782348 10.232008 0.000000 6.079088 4.094105 6.813926 6.624778 10.232539 2.781959 9.507670 0.000000 2.906413 6.254895 6.800052 5.652297 4.078464 9.306256 2.241382 8.946164 0.000000 6.254367 2.905746 5.652279 6.800040 9.305494 4.079170 8.944363 2.241337 8.892072 0.000000 2.693265 3.012270 2.696337 3.013011 4.520703 5.992134 4.704033 5.975384 4.410567 5.407810 0.000000 3.012368 2.693192 3.013043 2.696343 5.992156 4.520683 5.974897 4.704388 5.408234 4.410301 1.471507 0.000000 1.706978 3.607230 3.988104 3.603763 3.994677 6.826883 3.528185 6.578896 3.038766 6.220411 1.404189 2.502452 0.000000 3.607354 1.706962 3.603799 3.988113 6.826825 3.994723 6.578170 3.528566 6.221010 3.038420 2.502456 1.404185 3.377958 0.000000 3.986461 3.608488 1.712531 3.608623 3.971654 6.820108 4.954126 6.898127 5.110803 5.960713 1.407363 2.506643 2.409810 3.380115 0.000000 3.608568 3.986426 3.608644 1.712524 6.820190 3.971597 6.897795 4.954327 5.961039 5.110807 2.506628 1.407373 3.380100 2.409830 3.384526 0.000000 2.685442 4.564664 4.511182 4.564998 2.699349 8.215189 2.349207 7.893825 2.428558 7.358305 2.451188 3.799438 1.405727 4.648148 2.798677 4.652854 0.000000 4.564838 2.685475 4.565027 4.511234 8.215159 2.699435 7.893101 2.349291 7.359004 2.428538 3.799460 2.451209 4.648179 1.405738 4.652876 2.798735 5.979288 0.000000 4.511338 4.566038 2.681157 4.560243 2.678916 8.201653 4.225605 8.160646 4.800231 7.134521 2.450696 3.796964 2.804401 4.645896 1.396145 4.648306 2.442541 5.977734 0.000000 4.566147 4.511310 4.560217 2.681165 8.201708 2.678834 8.160229 4.225568 7.134962 4.800438 3.796929 2.450670 4.645880 2.804388 4.648274 1.396133 5.977707 2.442574 5.971217 0.000000 3.982678 4.959639 3.975333 4.955542 1.710146 8.802781 2.879408 8.584602 3.583295 7.745277 2.810751 4.282253 2.415544 5.147694 2.403427 5.151018 1.403484 6.524910 1.397774 6.520260 0.000000 4.959803 3.982675 4.955498 3.975356 8.802779 1.710154 8.584012 2.879239 7.745896 3.583561 4.282228 2.810727 5.147698 2.415518 5.150983 2.403440 6.524893 1.403484 6.520247 1.397790 7.092961 0.000000 2.956877 5.586039 5.994200 5.573170 3.059437 9.188417 1.372788 8.718856 1.206143 8.372067 3.793618 4.989983 2.489439 5.755492 4.281676 5.754151 1.483411 7.017904 3.813693 7.012721 2.530210 7.551068 0.000000 5.586135 2.956866 5.573149 5.994221 9.188237 3.059705 8.717877 1.372801 8.372774 1.206159 4.989930 3.793576 5.755438 2.489384 5.754099 4.281703 7.017806 1.483381 7.012654 3.813738 7.550975 2.530254 7.988385 0.000000 5.605339 5.307493 2.836099 5.300050 2.832966 8.920102 4.923918 8.941100 5.718555 7.740798 3.440935 4.674807 3.898402 5.459853 2.169037 5.461563 3.433922 6.745147 1.094003 6.737226 2.170024 7.280649 4.698330 7.726138 0.000000 5.307604 5.605313 5.300025 2.836127 8.920213 2.832801 8.940800 4.923748 7.741194 5.718857 4.674785 3.440922 5.459852 3.898391 5.461542 2.169030 6.745143 3.433943 6.737244 1.094005 7.280690 2.170031 7.726227 4.698380 7.463885 0.000000 4.628191 6.886702 7.608471 7.552839 3.541232 10.949391 0.998190 10.163771 2.368774 9.710452 5.598336 6.809428 4.342715 7.391035 5.926955 7.681033 3.243070 8.662553 5.205316 8.910457 3.839307 9.334785 1.980705 9.456615 5.881421 9.659818 0.000000 6.887640 4.628679 7.552771 7.608666 10.949751 3.541117 10.163561 0.998203 9.712182 2.368642 6.809794 5.598596 7.391629 4.342973 7.681243 5.927132 8.663138 3.243118 8.910733 5.205335 9.335226 3.839237 9.457463 1.980694 9.659976 5.881350 10.800408 0.000000 0.2843460 0.0972230 0.0962434 -100.72919 -18.81727 -18.81725 -18.78094 -18.78092 -10.05580 -10.05578 -10.00152 -10.00151 -10.00044 -10.00044 -9.99961 -9.99959 -9.96422 -9.96403 -9.96270 -9.96269 -9.94873 -9.94873 -9.21801 -9.21800 -9.21424 -9.21423 -9.21066 -9.21065 -7.04344 -7.04344 -7.03986 -7.03985 -7.03636 -7.03635 -7.03002 -7.03002 -7.02898 -7.02897 -7.02632 -7.02631 -7.02481 -7.02480 -7.02267 -7.02266 -7.02124 -7.02123 -1.05164 -1.05162 -0.96351 -0.96349 -0.89385 -0.87758 -0.85269 -0.85136 -0.85114 -0.84448 -0.77758 -0.77513 -0.74677 -0.72326 -0.71715 -0.68151 -0.62641 -0.62363 -0.59866 -0.57764 -0.57204 -0.56370 -0.52588 -0.50162 -0.49808 -0.48712 -0.46673 -0.46605 -0.44289 -0.43448 -0.43238 -0.42946 -0.42845 -0.42345 -0.42005 -0.40822 -0.40328 -0.40180 -0.39196 -0.38488 -0.37011 -0.36402 -0.36055 -0.35719 -0.34922 -0.34666 -0.34517 -0.31056 -0.30985 -0.30411 -0.30336 -0.29203 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AuxInfo=1/0/N:19,20,15,16,21,22,11,12,17,18,13,14,23,24,3,4,5,6,1,2,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,24.1/rA:28ClClClClClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s11;s1s11;s2s12;s3s11;s4s12;s13;s14;s15;s16;s5s17s19;s6s18s20;s7s9s17;s8s10s18;s19;s20;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.117434 0.000000 5.568012 4.107880 0.000000 4.107881 5.568012 4.146540 0.000000 5.556420 6.606247 5.519465 6.624162 0.000000 6.606244 5.556420 6.624166 5.519466 10.788116 0.000000 3.559840 5.664833 6.788242 6.760869 3.581538 9.880594 0.000000 5.664831 3.559838 6.760868 6.788242 9.880594 3.581537 8.268222 0.000000 3.594341 6.791852 6.912599 5.820228 3.626444 9.963139 2.327449 9.144067 0.000000 6.791853 3.594344 5.820231 6.912599 9.963144 3.626442 9.144072 2.327449 10.001099 0.000000 2.783317 3.087124 2.791725 3.103975 4.647436 6.140762 4.548699 5.695547 4.651626 5.795016 0.000000 3.087124 2.783317 3.103975 2.791725 6.140762 4.647435 5.695549 4.548698 5.795014 4.651627 1.493343 0.000000 1.812569 3.685438 4.086996 3.690440 4.090305 6.991621 3.272173 6.207754 3.352086 6.735675 1.415694 2.542005 0.000000 3.685439 1.812569 3.690440 4.086996 6.991622 4.090305 6.207757 3.272172 6.735673 3.352088 2.542005 1.415694 3.439333 0.000000 4.082894 3.673737 1.810440 3.705011 4.076059 6.990204 5.018305 6.656974 5.133529 6.321346 1.416413 2.542308 2.407559 3.432772 0.000000 3.673737 4.082894 3.705013 1.810440 6.990203 4.076059 6.656975 5.018304 6.321343 5.133530 2.542308 1.416413 3.432772 2.407559 3.439811 0.000000 2.774908 4.645807 4.630177 4.649535 2.791591 8.390273 2.387445 7.475030 2.452070 7.940520 2.486718 3.854459 1.411835 4.726700 2.819943 4.719275 0.000000 4.645807 2.774908 4.649535 4.630177 8.390274 2.791590 7.475032 2.387445 7.940517 2.452070 3.854459 2.486718 4.726699 1.411835 4.719275 2.819943 6.069537 0.000000 4.621972 4.627503 2.764092 4.657333 2.770929 8.382477 4.528406 7.853438 4.636178 7.575628 2.478016 3.846718 2.809436 4.713479 1.406316 4.718206 2.465994 6.055867 0.000000 4.627502 4.621972 4.657335 2.764092 8.382476 2.770930 7.853438 4.528405 7.575624 4.636178 3.846718 2.478016 4.713478 2.809436 4.718207 1.406316 6.055866 2.465994 6.053494 0.000000 4.079501 5.020677 4.070242 5.038931 1.811886 8.976375 3.266639 8.187952 3.351663 8.279659 2.835639 4.328981 2.412083 5.216126 2.411517 5.214949 1.411805 6.603619 1.405462 6.595743 0.000000 5.020676 4.079501 5.038933 4.070243 8.976375 1.811886 8.187953 3.266639 8.279655 3.351662 4.328981 2.835638 5.216126 2.412083 5.214950 2.411517 6.603619 1.411805 6.595744 1.405462 7.164617 0.000000 3.070197 5.720059 6.138406 5.663261 3.100451 9.403257 1.391971 8.299639 1.245652 9.068697 3.865767 5.086081 2.546788 5.884995 4.328319 5.852391 1.508955 7.160673 3.848191 7.125378 2.546001 7.674651 0.000000 5.720059 3.070198 5.663262 6.138406 9.403259 3.100450 8.299642 1.391971 9.068695 1.245652 5.086081 3.865767 5.884995 2.546788 5.852392 4.328319 7.160674 1.508955 7.125379 3.848190 7.674652 2.546001 8.195032 0.000000 5.713813 5.356975 2.892990 5.393766 2.903038 9.100362 5.345810 8.654577 5.454759 8.141860 3.464682 4.721103 3.901279 5.522566 2.179388 5.530743 3.454424 6.817946 1.091845 6.819401 2.178304 7.354040 4.723375 7.827889 0.000000 5.356974 5.713813 5.393769 2.892990 9.100360 2.903039 8.654577 5.345810 8.141855 5.454759 4.721103 3.464682 5.522565 3.901279 5.530744 2.179388 6.817946 3.454424 6.819401 1.091845 7.354039 2.178304 7.827887 4.723375 7.548489 0.000000 4.154422 6.555596 7.761676 7.481365 4.178680 10.629358 0.996996 8.972279 2.424251 9.991720 5.469725 6.569331 4.137213 7.080794 5.978489 7.458887 3.262350 8.300461 5.450270 8.625391 4.131752 8.977330 1.967778 9.105149 6.234065 9.383624 0.000000 6.555594 4.154421 7.481365 7.761676 10.629359 4.178679 8.972279 0.996996 9.991715 2.424251 6.569330 5.469724 7.080792 4.137212 7.458886 5.978489 8.300460 3.262350 8.625391 5.450270 8.977329 4.131752 9.105147 1.967778 9.383624 6.234065 9.660597 0.000000 0.2671208 0.0942602 0.0928638 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= 269 269 269 270 270 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 15576 NPrTT= 75976 LenC2= 12070 LenP2D= 35680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.53D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 269 269 269 269 269 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -3595.06085335882 -3594.98733398432 0.073519374495 -3595.34181771027 -0.354483725950 -3595.07265144987 0.269166260399 -3595.52171850060 -0.449067050725 -3595.55545555127 -0.033737050678 -3595.55725062163 -0.001795070355 -3595.55738479404 -0.000134172414 -3595.55742837285 -0.000043578810 -3595.55743142572 -0.000003052871 -3595.55768642250 -0.000254996775 -3595.55769204132 -0.000005618824 -3595.55768878278 0.000003258542 -3595.55769287946 -0.000004096681 -3595.55769291093 -0.000000031469 -3595.55769291336 -0.000000002427 -3595.55769291365 -0.000000000296 -3595.55769291371 -0.000000000059 -3595.55769291365 0.000000000067 -3595.55769291 19 3.586046742223e+03 -1.468227540765e+04 4.415652928842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285006 IEndB= 285006 NGot= 939524096 MDV= 939343643 LenX= 939343643 LenY= 939255586 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64750878e-04 1.05214922e-01 -1.02095713e-04 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 17 17 17 17 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.024046313 -0.029067593 0.033635512 -0.024064261 -0.029065924 -0.033639450 0.028562618 0.029156562 -0.022892681 -0.028559280 0.029157510 0.022895714 -0.046191057 0.010982069 -0.017322382 0.046185317 0.010985101 0.017322003 -0.012831560 -0.016391642 -0.020353710 0.012851198 -0.016379475 0.020347370 0.002384133 -0.006102984 0.069979497 -0.002429785 -0.006140161 -0.069964139 -0.002834333 -0.000254386 -0.000279361 0.002833054 -0.000242454 0.000287258 -0.012920927 0.023666746 -0.024336902 0.012912896 0.023662240 0.024337886 -0.020778364 -0.020411479 0.015724369 0.020773407 -0.020419847 -0.015734904 0.001638429 -0.002476091 0.003964312 -0.001638774 -0.002483142 -0.003960792 -0.003295455 0.003949415 -0.005221360 0.003301124 0.003942682 0.005218475 0.028371810 -0.001018752 0.005792462 -0.028361298 -0.001002698 -0.005775842 -0.007358244 0.004590006 -0.045203980 0.007415002 0.004605871 0.045177243 0.000046931 -0.000558770 0.000904949 -0.000046903 -0.000559153 -0.000907318 0.003934137 0.003935493 0.001531236 -0.003946130 0.003940855 -0.001525463 0.069979497 0.021032224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3595.59981600609 -3595.60070687052 -0.000890864429 -3595.60070991834 -0.000003047820 -3595.60070965906 0.000000259282 -3595.60117823777 -0.000468578713 -3595.60117214961 0.000006088165 -3595.60118112819 -0.000008978584 -3595.60118181491 -0.000000686721 -3595.60118189242 -0.000000077505 -3595.60118189620 -0.000000003784 -3595.60118189694 -0.000000000743 -3595.60118189704 -0.000000000092 -3595.60118189687 0.000000000163 -3595.60118190 13 3.584112593602e+03 -1.452770013792e+04 4.339143586122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285006 IEndB= 285006 NGot= 939524096 MDV= 939343643 LenX= 939343643 LenY= 939255586 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74385 1.22398 0.97523 1.00908 1.09652 0.93111 1.80133 1.79441 1.79128 0.22694 0.22781 0.22810 0.91035 0.81876 0.77839 0.89144 0.79075 0.73563 0.74385 1.22398 0.97523 1.00908 1.09652 0.93111 1.80133 1.79442 1.79128 0.22694 0.22781 0.22810 0.91034 0.81878 0.77837 0.89143 0.79078 0.73561 0.74385 1.22399 0.97503 1.00955 1.09459 0.92929 1.79510 1.79429 1.79776 0.22761 0.22795 0.22762 0.82900 0.81592 0.86066 0.79165 0.79273 0.85308 0.74385 1.22399 0.97503 1.00955 1.09459 0.92929 1.79510 1.79429 1.79776 0.22761 0.22795 0.22762 0.82901 0.81592 0.86065 0.79166 0.79274 0.85307 0.74385 1.22399 0.97505 1.00951 1.09575 0.92431 1.78257 1.80306 1.80149 0.22878 0.22714 0.22728 0.66771 0.92884 0.90868 0.56838 0.95069 0.92057 0.74385 1.22399 0.97505 1.00951 1.09575 0.92431 1.78257 1.80306 1.80149 0.22878 0.22714 0.22728 0.66771 0.92884 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-5.33841838e-01 -1.90398866e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -1.3569 0.0000 1.3569 -176.1075 -163.1774 -182.8635 -0.0002 13.5570 0.0004 -2.0580 10.8721 -8.8141 -0.0002 13.5570 0.0004 -0.0015 -112.6130 -0.0043 0.0008 -106.8899 -0.0036 0.0044 -9.4419 -0.0057 37.2944 -10230.5350 -2191.1927 -2236.7089 0.1009 25.1323 0.0719 0.0073 -109.7792 0.0057 -1664.7124 -2272.9631 -713.3197 0.0132 -168.7573 0.0219 0 -3595.6011819 4.669E-9 3.501E-6 -1.5300857,8.0831275,-6.5530418,-0.0001667,10.079275,0.0003217 C01 [X(C14H4Cl6O4)] -0.0000119 -0.5338418 -0.000019 @ 0.000003228 0.000002850 -0.000001280 -0.000003213 0.000002855 0.000001283 0.000002381 0.000000330 -0.000000250 -0.000002385 0.000000323 0.000000234 0.000003655 0.000003571 -0.000007774 -0.000003631 0.000003598 0.000007784 -0.000004209 -0.000001765 -0.000004329 0.000004181 -0.000001735 0.000004264 -0.000005338 -0.000000118 -0.000002943 0.000005327 -0.000000109 0.000002890 0.000001100 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AuxInfo=1/0/N:19,20,15,16,21,22,11,12,17,18,13,14,23,24,3,4,5,6,1,2,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,24.1/rA:28ClClClClClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s11;s1s11;s2s12;s3s11;s4s12;s13;s14;s15;s16;s5s17s19;s6s18s20;s7s9s17;s8s10s18;s19;s20;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000292990 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H4Cl6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 444.8653999999998 0 1 AuxInfo=1/0/N:19,20,15,16,21,22,11,12,17,18,13,14,23,24,3,4,5,6,1,2,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,24.1/rA:28ClClClClClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s11;s1s11;s2s12;s3s11;s4s12;s13;s14;s15;s16;s5s17s19;s6s18s20;s7s9s17;s8s10s18;s19;s20;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12663.inp" -scrdir="/scratch/" chk=000292990-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 000292990 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 35 35 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000051 0.000020 0.054993 0.020492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.715350e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3008.8428881117 296 664 296 111 111 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 28 28 28 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 0 444.8653999999998 AuxInfo=1/0/N:19,20,15,16,21,22,11,12,17,18,13,14,23,24,3,4,5,6,1,2,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,24.1/rA:28ClClClClClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s11;s1s11;s2s12;s3s11;s4s12;s13;s14;s15;s16;s5s17s19;s6s18s20;s7s9s17;s8s10s18;s19;s20;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.117434 0.000000 5.568013 4.107880 0.000000 4.107882 5.568012 4.146540 0.000000 5.556420 6.606247 5.519465 6.624162 0.000000 6.606244 5.556419 6.624165 5.519466 10.788115 0.000000 3.559840 5.664833 6.788243 6.760869 3.581538 9.880594 0.000000 5.664830 3.559838 6.760868 6.788242 9.880594 3.581536 8.268221 0.000000 3.594341 6.791852 6.912599 5.820227 3.626444 9.963138 2.327449 9.144067 0.000000 6.791853 3.594344 5.820230 6.912599 9.963144 3.626442 9.144072 2.327448 10.001098 0.000000 2.783317 3.087124 2.791725 3.103974 4.647436 6.140761 4.548700 5.695546 4.651626 5.795016 0.000000 3.087125 2.783316 3.103975 2.791725 6.140761 4.647435 5.695548 4.548698 5.795014 4.651627 1.493343 0.000000 1.812569 3.685438 4.086996 3.690440 4.090305 6.991620 3.272173 6.207754 3.352086 6.735674 1.415694 2.542005 0.000000 3.685439 1.812568 3.690440 4.086996 6.991621 4.090305 6.207756 3.272172 6.735672 3.352087 2.542004 1.415694 3.439332 0.000000 4.082894 3.673736 1.810440 3.705011 4.076059 6.990204 5.018305 6.656973 5.133529 6.321345 1.416413 2.542307 2.407559 3.432772 0.000000 3.673737 4.082893 3.705012 1.810440 6.990203 4.076059 6.656975 5.018304 6.321342 5.133530 2.542307 1.416413 3.432772 2.407559 3.439811 0.000000 2.774908 4.645806 4.630177 4.649535 2.791591 8.390272 2.387445 7.475029 2.452070 7.940519 2.486718 3.854459 1.411835 4.726699 2.819943 4.719275 0.000000 4.645807 2.774908 4.649535 4.630177 8.390274 2.791590 7.475032 2.387445 7.940517 2.452069 3.854459 2.486718 4.726700 1.411836 4.719275 2.819943 6.069537 0.000000 4.621973 4.627503 2.764093 4.657333 2.770929 8.382476 4.528405 7.853437 4.636178 7.575628 2.478016 3.846718 2.809436 4.713479 1.406316 4.718207 2.465994 6.055867 0.000000 4.627502 4.621971 4.657334 2.764093 8.382475 2.770929 7.853438 4.528405 7.575623 4.636177 3.846717 2.478015 4.713478 2.809436 4.718206 1.406316 6.055866 2.465994 6.053494 0.000000 4.079501 5.020677 4.070243 5.038932 1.811885 8.976375 3.266639 8.187952 3.351663 8.279659 2.835640 4.328982 2.412084 5.216126 2.411518 5.214950 1.411806 6.603620 1.405462 6.595744 0.000000 5.020676 4.079500 5.038934 4.070243 8.976375 1.811885 8.187953 3.266638 8.279655 3.351662 4.328981 2.835639 5.216126 2.412084 5.214950 2.411517 6.603619 1.411805 6.595744 1.405462 7.164618 0.000000 3.070197 5.720059 6.138406 5.663261 3.100451 9.403256 1.391971 8.299639 1.245653 9.068696 3.865767 5.086081 2.546788 5.884994 4.328319 5.852390 1.508954 7.160674 3.848190 7.125377 2.546001 7.674651 0.000000 5.720059 3.070197 5.663262 6.138407 9.403259 3.100450 8.299642 1.391971 9.068695 1.245651 5.086081 3.865767 5.884995 2.546788 5.852391 4.328319 7.160673 1.508954 7.125379 3.848190 7.674652 2.546001 8.195031 0.000000 5.713813 5.356975 2.892990 5.393766 2.903038 9.100361 5.345810 8.654576 5.454759 8.141859 3.464683 4.721102 3.901279 5.522565 2.179388 5.530743 3.454424 6.817946 1.091845 6.819401 2.178304 7.354040 4.723375 7.827889 0.000000 5.356975 5.713813 5.393769 2.892991 9.100360 2.903038 8.654577 5.345810 8.141855 5.454758 4.721103 3.464683 5.522566 3.901280 5.530744 2.179388 6.817946 3.454424 6.819401 1.091846 7.354040 2.178304 7.827887 4.723375 7.548490 0.000000 4.154423 6.555596 7.761676 7.481366 4.178680 10.629358 0.996995 8.972279 2.424252 9.991719 5.469726 6.569331 4.137213 7.080794 5.978489 7.458887 3.262350 8.300462 5.450270 8.625391 4.131752 8.977330 1.967778 9.105149 6.234065 9.383625 0.000000 6.555594 4.154421 7.481365 7.761677 10.629359 4.178679 8.972279 0.996996 9.991715 2.424251 6.569330 5.469725 7.080792 4.137213 7.458886 5.978490 8.300459 3.262351 8.625391 5.450270 8.977329 4.131752 9.105147 1.967778 9.383624 6.234065 9.660597 0.000000 C14H4Cl6O4 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 0 444.8653999999998 AuxInfo=1/0/N:19,20,15,16,21,22,11,12,17,18,13,14,23,24,3,4,5,6,1,2,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1,24.1/rA:28ClClClClClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;;s11;s1s11;s2s12;s3s11;s4s12;s13;s14;s15;s16;s5s17s19;s6s18s20;s7s9s17;s8s10s18;s19;s20;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2671208 0.0942602 0.0928638 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= 15576 NPrTT= 75976 LenC2= 12070 LenP2D= 35680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.53D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 269 269 269 269 269 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -3595.13529997910 -3594.90363942729 0.231660551806 -3595.31925497806 -0.415615550762 -3594.81848957615 0.500765401910 -3595.57219584742 -0.753706271273 -3595.59745438315 -0.025258535736 -3595.60037417392 -0.002919790764 -3595.60065406346 -0.000279889541 -3595.60068221654 -0.000028153079 -3595.60069690478 -0.000014688242 -3595.60113291203 -0.000436007251 -3595.60113569211 -0.000002780081 -3595.60113297849 0.000002713628 -3595.60113641157 -0.000003433084 -3595.60113657598 -0.000000164408 -3595.60113657844 -0.000000002462 -3595.60113657885 -0.000000000408 -3595.60113657880 0.000000000045 -3595.60113657881 -0.000000000006 -3595.60113658 19 3.584112983971e+03 -1.452770138902e+04 4.339144380360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285478 IEndB= 285478 NGot= 939524096 MDV= 939343171 LenX= 939343171 LenY= 939255114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.36D-14 1.15D-09 XBig12= 5.57D+02 9.45D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.36D-14 1.15D-09 XBig12= 1.40D+02 2.84D+00. 84 vectors produced by pass 2 Test12= 2.36D-14 1.15D-09 XBig12= 9.33D-01 1.46D-01. 84 vectors produced by pass 3 Test12= 2.36D-14 1.15D-09 XBig12= 2.64D-03 4.30D-03. 84 vectors produced by pass 4 Test12= 2.36D-14 1.15D-09 XBig12= 1.12D-06 1.46D-04. 38 vectors produced by pass 5 Test12= 2.36D-14 1.15D-09 XBig12= 2.64D-10 1.29D-06. 3 vectors produced by pass 6 Test12= 2.36D-14 1.15D-09 XBig12= 1.10D-13 3.92D-08. 3 vectors produced by pass 7 Test12= 2.36D-14 1.15D-09 XBig12= 4.29D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 464 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.707 0.000 186.734 3.972 0.000 185.662 527.320 0.000 354.754 2.426 0.000 384.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3627S 2018-04-24T11:29:59.000+02:00 -100.73817 -100.73817 -100.73691 -100.73691 -100.73563 -100.73563 -18.83580 -18.83580 -18.79592 -18.79592 -10.07190 -10.07189 -10.01596 -10.01595 -10.01384 -10.01383 -10.01186 -10.01185 -9.98120 -9.98105 -9.97858 -9.97857 -9.96131 -9.96130 -9.21702 -9.21701 -9.21578 -9.21578 -9.21451 -9.21451 -7.04313 -7.04313 -7.04191 -7.04191 -7.04058 -7.04058 -7.02893 -7.02893 -7.02843 -7.02843 -7.02764 -7.02764 -7.02723 -7.02723 -7.02651 -7.02651 -7.02587 -7.02587 -1.04451 -1.04451 -0.96539 -0.96539 -0.88175 -0.86626 -0.83225 -0.82703 -0.82689 -0.82179 -0.77304 -0.77238 -0.74904 -0.72690 -0.72196 -0.69228 -0.63228 -0.63114 -0.60512 -0.58555 -0.57902 -0.56226 -0.52576 -0.50266 -0.50071 -0.49360 -0.46272 -0.46192 -0.44540 -0.43828 -0.43562 -0.43372 -0.43049 -0.41396 -0.41356 -0.40512 -0.40291 -0.39500 -0.39249 -0.38338 -0.37088 -0.35952 -0.35877 -0.35279 -0.34453 -0.34379 -0.33757 -0.30519 -0.30482 -0.30309 -0.30300 -0.29976 -0.29969 -0.29440 -0.29435 -0.29147 -0.29130 -0.26997 -0.26781 -0.25552 -0.25512 -0.24969 -0.24892 -0.09365 -0.09265 -0.09198 -0.08764 -0.08485 -0.08160 -0.08140 -0.07443 -0.02640 -0.02097 -0.02094 -0.01799 0.01969 0.02156 0.04315 0.04505 0.10658 0.11471 0.12227 0.12312 0.13602 0.13969 0.17146 0.17796 0.18549 0.19662 0.20553 0.21997 0.22092 0.22749 0.23324 0.24553 0.24579 0.24738 0.25624 0.26567 0.27092 0.27746 0.28948 0.28955 0.30433 0.30828 0.31247 0.32425 0.32429 0.33242 0.33693 0.33946 0.35499 0.35964 0.36234 0.36357 0.36990 0.38673 0.38696 0.38990 0.39714 0.40822 0.41464 0.42145 0.43725 0.44093 0.44793 0.46120 0.47581 0.48542 0.49067 0.49511 0.50301 0.50666 0.52735 0.54015 0.55102 0.55125 0.55644 0.57509 0.57606 0.60446 0.60488 0.61278 0.61873 0.62289 0.63027 0.63784 0.63898 0.64587 0.65324 0.69053 0.69483 0.70897 0.71071 0.71663 0.72035 0.73429 0.73498 0.73633 0.74501 0.75041 0.75393 0.75873 0.76634 0.77832 0.77999 0.79878 0.81780 0.81965 0.84728 0.86649 0.88824 0.90214 0.90489 0.90893 0.92571 0.93030 0.93450 0.94947 0.96016 0.98637 1.00557 1.03544 1.05188 1.06454 1.07840 1.11563 1.12695 1.17412 1.18873 1.19641 1.20100 1.23988 1.25110 1.33398 1.33889 1.57557 1.58421 1.62733 1.63133 5.84851 5.85251 5.86336 5.86338 5.86795 5.87413 5.87444 5.87708 5.88445 5.88790 5.88969 5.89094 5.89416 5.89442 5.90409 5.92116 5.93342 5.95171 8.74442 8.78281 8.85250 8.86293 8.87182 8.88883 22.17825 22.36904 22.46455 22.47019 22.51160 22.52802 22.53682 22.56101 22.64040 22.64173 22.64613 22.64978 22.76712 22.77086 41.42121 41.42283 41.48864 41.48892 217.64303 217.67668 217.76879 217.77907 217.78806 217.80124 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 Cl Cl Cl Cl Cl Cl O O O O C C C C C C C C C C C C C C H H H H 0.025081 0.025082 0.010290 0.010290 0.012331 0.012331 -0.381948 -0.381948 -0.182547 -0.182546 0.530835 0.530836 -0.472174 -0.472175 -0.303744 -0.303744 0.620010 0.620009 -0.241466 -0.241466 -0.345817 -0.345817 0.044088 0.044088 0.291259 0.291258 0.393802 0.393802 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl Cl Cl Cl O O O O C C C C C C C C C C C C C C 0.025081 0.025082 0.010290 0.010290 0.012331 0.012331 0.011855 0.011854 -0.182547 -0.182546 0.530835 0.530836 -0.472174 -0.472175 -0.303744 -0.303744 0.620010 0.620009 0.049792 0.049792 -0.345817 -0.345817 0.044088 0.044088 0.00000 -1.73578937e-06 -5.33903973e-01 -5.56724212e-06 3.08707019e+02 -5.20293761e-05 1.86733725e+02 3.97215308e+00 -1.71949184e-05 1.85661915e+02 -4.3664 -2.8736 -2.0080 0.0017 0.0019 0.0028 15.6769 16.9644 17.3883 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6206 16.9637 17.3353 30.2220 30.7976 57.7654 59.3025 87.3845 88.3651 115.7001 130.0207 141.1801 144.5931 146.0857 175.8084 175.8132 191.2430 198.0737 200.6026 229.6508 282.9522 282.9567 332.9360 336.0902 349.2492 349.3048 418.5895 438.1521 443.3171 454.5213 466.6451 505.8596 510.6139 541.8295 542.6630 558.2288 610.5106 623.7374 652.2765 657.8319 679.0514 688.6705 728.5078 732.9514 759.9370 771.1602 774.5667 775.0236 804.7525 864.4814 864.7181 900.0330 1002.8831 1041.4169 1077.6969 1096.9910 1132.8558 1174.0726 1176.7204 1242.8968 1287.1030 1288.3118 1326.8591 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