Gaussian 09 GINC-KIMIK2023 CBGUSER 000146180 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 279.0319999999998 0 1 AuxInfo=1/0/N:15,16,17,18,13,14,9,10,7,8,11,12,1,2,5,6,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,11.3,12.3/rA:34ClClOOOOCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s7;s4s8;s3;s4;s1s7;s2s8;s11;s12s15;s11;s12s17;s7;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s17;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1756.inp" -scrdir="/scratch/" chk=000146180.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146180 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 13 14 9 11 10 12 7 33 8 34 9 13 19 10 14 20 21 22 23 24 15 17 16 18 25 26 27 28 16 29 30 18 31 32 1.783 1.7831 1.4247 1.3691 1.4269 1.3609 1.4278 0.9725 1.4278 0.9724 1.5259 1.5272 1.0961 1.526 1.5269 1.0966 1.0976 1.0971 1.0975 1.0971 1.3907 1.391 1.395 1.3949 1.0945 1.0938 1.0945 1.094 1.3948 1.0857 1.0866 1.395 1.0863 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 10 7 8 5 5 5 9 9 13 6 6 6 10 10 14 3 3 3 7 7 21 4 4 4 8 8 23 3 3 15 4 4 16 1 1 1 7 7 25 2 2 2 8 8 27 11 11 16 12 12 15 11 11 18 12 12 17 3 4 5 6 7 7 7 7 7 7 8 8 8 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 12 33 34 9 13 19 13 19 19 10 14 20 14 20 20 7 21 22 21 22 22 8 23 24 23 24 24 15 17 17 16 18 18 7 25 26 25 26 26 8 27 28 27 28 28 16 29 29 15 30 30 18 31 31 17 32 32 116.6793 117.0768 107.691 107.5014 109.5884 108.4239 107.4551 114.0055 109.163 107.9958 109.5799 108.4314 107.6711 114.0011 109.307 107.6514 108.6756 112.8547 109.3108 109.2772 109.2441 107.4254 108.682 112.8479 109.1138 109.2944 109.4382 107.4198 119.7395 119.6937 120.5667 119.9892 120.0181 119.9927 112.854 106.1772 107.5957 110.1396 111.484 108.3481 112.8603 106.1733 107.5905 110.1477 111.4867 108.339 119.7205 122.6439 117.6095 120.0057 120.2695 119.7237 119.7179 120.4762 119.8049 119.9964 122.3697 117.6098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 11 11 11 9 9 12 12 12 10 10 33 33 33 34 34 34 5 5 5 13 13 13 19 19 19 5 5 5 9 9 9 19 19 19 6 6 6 14 14 14 20 20 20 6 6 6 10 10 10 20 20 20 3 3 17 17 3 3 15 15 4 4 18 18 4 4 16 16 11 11 29 29 11 11 31 31 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 9 9 9 11 11 10 10 10 12 12 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 7 21 22 15 17 8 23 24 16 18 9 13 19 10 14 20 3 21 22 3 21 22 3 21 22 1 25 26 1 25 26 1 25 26 4 23 24 4 23 24 4 23 24 2 27 28 2 27 28 2 27 28 16 29 16 29 18 31 18 31 15 30 15 30 17 32 17 32 12 30 12 30 12 32 12 32 151.0092 29.6338 -89.8411 29.9857 -149.9193 150.9991 29.6019 -89.7276 -149.9972 30.0155 63.3233 -61.6844 -178.1783 -57.4503 177.5481 61.3407 -179.9878 -56.4454 60.8207 -58.2724 65.2699 -177.4639 62.5782 -173.8795 -56.6133 63.3491 -55.1146 -175.4238 -59.0073 -177.471 62.2198 179.4936 61.0299 -59.2793 -179.9965 -56.4476 60.9334 -58.2809 65.268 -177.351 62.2291 -174.222 -56.841 63.345 -55.1233 -175.4282 -59.003 -177.4712 62.2238 179.5651 61.0969 -59.2081 -179.9052 1.9985 -0.001 -178.0974 179.9146 -0.4282 0.0105 179.6676 -179.9778 -0.3573 0.0095 179.6299 179.9873 1.8173 0.0 -178.17 -0.009 -179.6315 178.1822 -1.4404 -0.0099 178.2458 -179.6694 -1.4136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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 34 34 34 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= 11026 NPrTT= 54380 LenC2= 9102 LenP2D= 28351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.93D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00399 0.00431 0.00481 0.00600 0.01019 0.01316 0.01342 0.01785 0.02087 0.02156 0.02161 0.02169 0.02181 0.02186 0.02193 0.02204 0.02315 0.02361 0.03984 0.04258 0.04753 0.04908 0.05022 0.05557 0.05619 0.05721 0.05785 0.05904 0.05964 0.06263 0.07405 0.07603 0.10890 0.11028 0.13240 0.13347 0.14850 0.15736 0.16000 0.16000 0.16009 0.16014 0.16045 0.16195 0.16213 0.16967 0.17076 0.17721 0.18820 0.20363 0.21090 0.21950 0.22066 0.22316 0.22457 0.22972 0.23307 0.24058 0.25000 0.25175 0.25510 0.27012 0.29691 0.29915 0.30099 0.30324 0.30877 0.33915 0.33967 0.34017 0.34051 0.34055 0.34173 0.34311 0.34360 0.34366 0.34512 0.35215 0.35252 0.35306 0.35571 0.40334 0.41425 0.41625 0.42282 0.42337 0.42893 0.46557 0.46676 0.47255 0.48072 0.51889 0.52867 0.52927 0.53284 RFO step: Lambda=-3.82565520D-08. 1 2 0.00075445 0.00000048 0.00000027 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.60181 3.56492 2.77587 2.66513 2.77238 2.66535 2.76624 1.88061 2.77110 1.87248 2.90794 2.89102 2.09034 2.90767 2.88020 2.10633 2.09670 2.09200 2.09220 2.10058 2.67902 2.66988 2.66970 2.67881 2.07671 2.07627 2.07680 2.07658 2.66358 2.06668 2.06779 2.66380 2.06784 2.06680 2.05278 2.05292 1.88146 1.91141 1.91450 1.96300 1.83520 1.98389 1.89194 1.86730 1.92908 1.87667 1.93615 1.98864 1.88330 1.84902 1.85548 1.92834 1.93594 1.93241 1.89886 1.91213 1.84874 1.94193 1.92052 1.91842 1.92225 1.91131 2.17054 2.01989 2.09276 2.01891 2.17134 2.09293 1.91492 1.82560 1.84585 1.95350 1.95325 1.96261 1.96415 1.84001 1.84400 1.93128 1.92733 1.95431 2.08830 2.11717 2.07771 2.10208 2.07444 2.10666 2.10208 2.07462 2.10648 2.08821 2.11759 2.07736 -3.11835 1.06716 -1.05681 -0.00579 3.13568 3.10505 1.02081 -1.10082 3.14081 0.00417 1.40263 -0.82355 -2.84945 -1.07344 3.02923 1.01486 3.00837 -1.17978 0.92247 -1.06035 1.03468 3.13693 1.01339 3.10842 -1.07251 1.01028 -1.00823 3.05360 -1.17858 3.08610 0.86475 3.01681 0.99830 -1.22305 3.03629 -1.14727 0.96012 -1.13152 0.96810 3.07549 0.91642 3.01605 -1.15975 1.14867 -0.90483 -3.07862 -0.99559 -3.04909 1.06030 -3.06323 1.16645 -1.00734 -3.14084 -0.00194 0.00087 3.13977 3.14117 0.00120 -0.00054 -3.14051 -3.13766 0.00584 -0.00079 -3.14047 3.13756 -0.01074 0.00112 3.13601 -0.00021 3.13944 -3.13917 0.00048 -0.00046 -3.13550 3.13948 0.00444 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00004 0.00003 0.00004 0.00005 0.00005 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00006 -0.00002 0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00000 -0.00004 0.00002 -0.00005 0.00002 0.00006 -0.00002 -0.00005 -0.00001 -0.00002 0.00002 0.00004 0.00003 -0.00003 0.00005 -0.00005 -0.00004 0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00052 -0.00051 -0.00052 0.00052 0.00046 -0.00024 -0.00020 -0.00025 0.00025 0.00033 -0.00023 -0.00023 -0.00020 0.00000 -0.00001 0.00002 0.00013 0.00009 0.00017 0.00012 0.00008 0.00016 0.00015 0.00011 0.00019 0.00034 0.00030 0.00030 0.00033 0.00029 0.00029 0.00028 0.00024 0.00024 0.00007 0.00010 0.00013 0.00008 0.00011 0.00014 0.00011 0.00014 0.00017 0.00008 0.00007 0.00001 0.00010 0.00009 0.00003 0.00002 0.00001 -0.00005 -0.00003 0.00004 0.00003 0.00009 -0.00002 0.00000 -0.00007 -0.00005 0.00000 0.00001 -0.00007 -0.00007 -0.00005 0.00006 0.00003 0.00014 0.00004 0.00003 -0.00002 -0.00003 0.00004 -0.00007 0.00002 -0.00009 -0.00010 0.00006 0.00005 0.00003 0.00004 0.00004 0.00007 -0.00003 0.00007 -0.00003 -0.00009 -0.00002 -0.00002 -0.00004 0.00003 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00007 0.00001 0.00004 -0.00008 -0.00009 0.00009 0.00000 0.00002 -0.00002 0.00000 -0.00007 0.00014 -0.00004 -0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00002 -0.00001 0.00010 -0.00012 0.00006 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00013 0.00003 -0.00003 -0.00011 0.00008 -0.00008 0.00010 -0.00011 0.00000 -0.00003 0.00012 -0.00007 0.00000 0.00010 -0.00009 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00008 -0.00007 -0.00043 -0.00043 -0.00041 0.00032 0.00040 0.00086 0.00089 0.00095 -0.00063 -0.00087 -0.00068 -0.00077 -0.00071 -0.00025 -0.00041 -0.00036 -0.00024 -0.00026 -0.00028 -0.00024 -0.00026 -0.00028 -0.00015 -0.00018 -0.00019 0.00042 0.00037 0.00051 0.00035 0.00030 0.00044 0.00028 0.00024 0.00038 0.00031 0.00021 0.00018 0.00039 0.00029 0.00026 0.00043 0.00034 0.00031 -0.00046 -0.00035 -0.00032 -0.00052 -0.00042 -0.00039 -0.00054 -0.00044 -0.00041 0.00007 0.00008 -0.00002 -0.00001 -0.00011 0.00002 -0.00004 0.00010 -0.00022 -0.00016 0.00001 0.00007 0.00019 0.00010 -0.00006 -0.00015 0.00003 -0.00004 0.00002 -0.00004 0.00007 0.00016 -0.00007 0.00002 -0.00009 0.00011 0.00009 0.00006 0.00009 0.00009 0.00012 -0.00003 0.00009 -0.00003 -0.00009 -0.00001 -0.00003 -0.00006 0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00005 -0.00009 -0.00013 0.00009 0.00004 0.00003 -0.00006 0.00003 -0.00012 0.00015 0.00002 -0.00003 -0.00002 -0.00005 0.00000 0.00003 0.00002 0.00003 0.00007 -0.00007 0.00001 -0.00007 0.00002 0.00003 0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00004 0.00013 0.00004 -0.00006 -0.00008 0.00007 -0.00009 0.00008 -0.00012 -0.00005 0.00002 0.00011 -0.00005 -0.00002 0.00008 -0.00006 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00007 -0.00005 -0.00095 -0.00094 -0.00094 0.00083 0.00086 0.00062 0.00069 0.00069 -0.00039 -0.00055 -0.00091 -0.00100 -0.00091 -0.00025 -0.00042 -0.00034 -0.00011 -0.00017 -0.00011 -0.00012 -0.00018 -0.00012 0.00000 -0.00007 0.00000 0.00075 0.00067 0.00081 0.00068 0.00060 0.00074 0.00056 0.00048 0.00062 0.00038 0.00030 0.00031 0.00048 0.00040 0.00041 0.00055 0.00047 0.00048 -0.00038 -0.00028 -0.00032 -0.00042 -0.00033 -0.00036 -0.00052 -0.00043 -0.00046 0.00004 0.00011 0.00001 0.00008 -0.00013 0.00002 -0.00010 0.00005 -0.00022 -0.00014 -0.00007 0.00001 0.00014 0.00016 -0.00002 -0.00001 0.00007 0.00000 0.00000 -0.00007 0.00011 0.00009 -0.00005 -0.00007 3.60172 3.56503 2.77596 2.66519 2.77246 2.66544 2.76636 1.88058 2.77119 1.87245 2.90785 2.89101 2.09031 2.90761 2.88022 2.10629 2.09668 2.09200 2.09217 2.10055 2.67900 2.66985 2.66968 2.67877 2.07672 2.07627 2.07679 2.07658 2.66360 2.06665 2.06778 2.66383 2.06783 2.06678 2.05277 2.05289 1.88146 1.91140 1.91455 1.96292 1.83506 1.98398 1.89198 1.86732 1.92902 1.87670 1.93603 1.98879 1.88332 1.84900 1.85546 1.92829 1.93595 1.93244 1.89888 1.91215 1.84881 1.94186 1.92053 1.91835 1.92227 1.91134 2.17055 2.01985 2.09279 2.01888 2.17133 2.09297 1.91505 1.82565 1.84579 1.95341 1.95331 1.96252 1.96423 1.83988 1.84395 1.93130 1.92744 1.95426 2.08828 2.11725 2.07765 2.10207 2.07442 2.10669 2.10207 2.07462 2.10649 2.08819 2.11766 2.07731 -3.11930 1.06622 -1.05774 -0.00496 3.13654 3.10567 1.02150 -1.10013 3.14042 0.00363 1.40172 -0.82455 -2.85036 -1.07369 3.02881 1.01453 3.00826 -1.17995 0.92236 -1.06047 1.03450 3.13682 1.01338 3.10836 -1.07251 1.01103 -1.00756 3.05441 -1.17789 3.08670 0.86548 3.01738 0.99878 -1.22243 3.03667 -1.14697 0.96043 -1.13105 0.96850 3.07590 0.91697 3.01652 -1.15927 1.14830 -0.90511 -3.07894 -0.99602 -3.04942 1.05994 -3.06375 1.16603 -1.00780 -3.14080 -0.00183 0.00089 3.13986 3.14103 0.00122 -0.00064 -3.14046 -3.13788 0.00570 -0.00086 -3.14047 3.13770 -0.01058 0.00110 3.13600 -0.00014 3.13943 -3.13917 0.00041 -0.00035 -3.13541 3.13943 0.00437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000009 0.004680 0.000754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.102883e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 13 14 9 11 10 12 7 33 8 34 9 13 19 10 14 20 21 22 23 24 15 17 16 18 25 26 27 28 16 29 30 18 31 32 1.906 1.8865 1.4689 1.4103 1.4671 1.4104 1.4638 0.9952 1.4664 0.9909 1.5388 1.5299 1.1062 1.5387 1.5241 1.1146 1.1095 1.107 1.1071 1.1116 1.4177 1.4128 1.4127 1.4176 1.0989 1.0987 1.099 1.0989 1.4095 1.0936 1.0942 1.4096 1.0943 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 10 7 8 5 5 5 9 9 13 6 6 6 10 10 14 3 3 3 7 7 21 4 4 4 8 8 23 3 3 15 4 4 16 1 1 1 7 7 25 2 2 2 8 8 27 11 11 16 12 12 15 11 11 18 12 12 17 3 4 5 6 7 7 7 7 7 7 8 8 8 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 12 33 34 9 13 19 13 19 19 10 14 20 14 20 20 7 21 22 21 22 22 8 23 24 23 24 24 15 17 17 16 18 18 7 25 26 25 26 26 8 27 28 27 28 28 16 29 29 15 30 30 18 31 31 17 32 32 117.6156 117.6238 107.7995 109.5156 109.6925 112.4717 105.149 113.6685 108.4003 106.9882 110.5279 107.5253 110.933 113.9404 107.9051 105.9413 106.3114 110.4858 110.9213 110.7191 108.7965 109.5568 105.9249 111.2644 110.0376 109.9172 110.1369 109.5102 124.3626 115.7312 119.9062 115.675 124.4083 119.916 109.7167 104.5994 105.7592 111.9271 111.9128 112.4495 112.5377 105.4246 105.6532 110.6542 110.4281 111.9736 119.6508 121.3051 119.044 120.4406 118.8565 120.7028 120.4406 118.8671 120.6923 119.6458 121.3291 119.0241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 11 11 11 9 9 12 12 12 10 10 33 33 33 34 34 34 5 5 5 13 13 13 19 19 19 5 5 5 9 9 9 19 19 19 6 6 6 14 14 14 20 20 20 6 6 6 10 10 10 20 20 20 3 3 17 17 3 3 15 15 4 4 18 18 4 4 16 16 11 11 29 29 11 11 31 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 9 9 9 11 11 10 10 10 12 12 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 7 21 22 15 17 8 23 24 16 18 9 13 19 10 14 20 3 21 22 3 21 22 3 21 22 1 25 26 1 25 26 1 25 26 4 23 24 4 23 24 4 23 24 2 27 28 2 27 28 2 27 28 16 29 16 29 18 31 18 31 15 30 15 30 17 32 17 32 12 30 12 30 12 32 12 -178.6684 61.1436 -60.5505 -0.332 179.6613 177.9062 58.4882 -63.0725 179.9549 0.2391 80.3646 -47.1858 -163.2613 -61.5037 173.5623 58.1474 172.3669 -67.5963 52.8539 -60.7538 59.2829 179.7331 58.0628 178.0995 -61.4503 57.8848 -57.7671 174.9586 -67.5274 176.8207 49.5464 172.8505 57.1986 -70.0757 173.9665 -65.7337 55.0108 -64.8315 55.4682 176.2127 52.507 172.8068 -66.4487 65.8141 -51.8427 -176.3921 -57.0433 -174.7001 60.7505 -175.5103 66.8329 -57.7165 -179.9569 -0.1113 0.0501 179.8957 179.9756 0.0685 -0.0308 -179.9379 -179.7748 0.3346 -0.0453 -179.9359 179.7689 -0.6154 0.0645 179.6802 -0.012 179.8765 -179.8612 0.0274 -0.0265 -179.6511 179.8789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.0319999999998 AuxInfo=1/0/N:15,16,17,18,13,14,9,10,7,8,11,12,1,2,5,6,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,11.3,12.3/rA:34ClClOOOOCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s7;s4s8;s3;s4;s1s7;s2s8;s11;s12s15;s11;s12s17;s7;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s17;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.326661 0.000000 3.709391 7.362510 0.000000 7.350683 3.710547 5.511838 0.000000 3.109916 9.377581 3.649399 8.536338 0.000000 9.381920 3.109967 8.549331 3.651372 11.357728 0.000000 2.761582 8.766011 2.398026 7.618716 1.427825 10.452713 0.000000 8.763348 2.761553 7.626376 2.399890 10.445835 1.427808 9.581347 0.000000 3.217435 7.717911 1.424732 6.281557 2.414116 9.329753 1.525906 8.347575 0.000000 7.715398 3.217307 6.291041 1.426864 9.326740 2.414044 8.350291 1.525987 7.148389 0.000000 4.254481 6.204839 1.369051 4.142788 4.737265 7.251355 3.615331 6.283117 2.378176 4.958147 0.000000 6.200117 4.254986 4.150961 1.360878 7.246961 4.736862 6.283719 3.612312 4.956687 2.378165 2.781911 0.000000 1.782993 8.464666 2.926642 7.734412 2.397741 10.147287 1.527154 9.456532 2.560591 8.220272 3.953570 6.443417 0.000000 8.458752 1.783091 7.739710 2.927714 10.135381 2.397621 9.452171 1.526889 8.214856 2.560373 6.441031 3.949360 9.365365 0.000000 4.846164 5.755960 2.386939 3.658368 5.073313 7.019241 4.253819 5.870189 2.774614 4.750267 1.390749 2.416105 4.829590 5.814201 0.000000 5.802746 4.784690 3.658614 2.386588 6.387987 5.843341 5.597056 4.603997 4.143601 3.614401 2.408954 1.394996 6.024330 4.562078 1.394801 0.000000 4.778128 5.813064 2.386589 3.658616 5.838359 6.401919 4.601336 5.606091 3.608456 4.153528 1.390984 2.416062 4.560740 6.030639 2.415901 2.789654 0.000000 5.746325 4.853292 3.658584 2.386845 7.011271 5.085094 5.865763 4.262031 4.742797 2.783847 2.409286 1.394893 5.811270 4.834867 2.789810 2.416026 1.394986 0.000000 3.708956 9.613331 2.662908 8.146621 2.044240 11.085800 1.096068 10.208567 2.151226 8.901329 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4.234159 1.410440 7.580425 4.912140 6.532753 3.730217 5.139293 2.461811 2.826643 0.000000 1.905993 10.803148 2.933015 8.413963 2.489024 11.666395 1.529862 10.661430 2.568768 9.240047 4.261236 7.021518 0.000000 11.063218 1.886476 8.395902 2.968360 11.651078 2.412336 10.661028 1.524137 9.234848 2.567830 7.010257 4.268522 10.980802 0.000000 5.496689 6.872850 2.501168 3.698454 5.263535 7.346523 4.403494 6.096715 2.894396 4.909980 1.417677 2.449549 5.122969 6.432793 0.000000 6.752877 5.723880 3.765891 2.389944 6.663546 6.094196 5.805160 4.778077 4.303257 3.731731 2.444097 1.412744 6.461591 5.093187 1.409507 0.000000 5.910356 6.496669 2.390662 3.766290 6.085164 6.690268 4.787254 5.802999 3.733902 4.303592 1.412838 2.444037 5.068550 6.434598 2.450140 2.819392 0.000000 7.096792 5.270265 3.699050 2.501696 7.332747 5.288403 6.104829 4.401677 4.911636 2.894658 2.449731 1.417563 6.421897 5.099466 2.833876 2.450081 1.409623 0.000000 3.786241 11.101327 2.610779 8.120669 2.052487 11.404133 1.106162 10.400956 2.160126 8.979971 3.948132 6.727110 2.133766 10.954495 4.773530 6.128684 4.822867 6.170543 0.000000 11.313566 3.798364 8.106800 2.551440 11.339297 2.135565 10.377898 1.114621 8.950173 2.159729 6.707450 3.913966 10.933965 2.120979 6.124439 4.763806 6.131264 4.776667 10.497400 0.000000 2.886294 9.150391 2.128284 6.472446 2.786573 10.056402 2.192505 8.842718 1.109527 7.599744 2.773666 5.176733 2.834492 9.025754 2.866758 4.212936 4.089597 5.128119 3.091391 8.955194 0.000000 4.276647 9.700501 2.131818 6.470455 2.638124 10.037478 2.165934 8.850443 1.107040 7.597484 2.774971 5.176431 3.506687 9.287387 2.867713 4.213027 4.089645 5.127551 2.487396 8.794805 1.810775 0.000000 9.416950 2.762107 6.454018 2.134534 10.036400 2.774813 8.841724 2.180350 7.586919 1.107143 5.160376 2.764376 9.023527 2.793346 5.119355 4.085893 4.190089 2.843355 8.988226 3.082214 7.590667 7.795844 0.000000 9.957109 4.233065 6.487484 2.122605 10.018351 2.695066 8.863523 2.186491 7.609493 1.111579 5.190252 2.780254 9.290105 3.518746 5.131920 4.088301 4.234559 2.889405 8.831568 2.540740 7.820998 7.600440 1.812017 0.000000 2.428254 11.824483 3.905543 9.454102 2.765283 12.646245 2.191758 11.680831 3.526763 10.236014 5.274528 8.054498 1.098948 12.035477 6.180233 7.526313 6.002729 7.384192 2.472461 11.959863 3.856252 4.341753 10.002300 10.235103 0.000000 2.444893 10.055313 2.559565 7.831711 3.444250 10.911154 2.191404 9.985889 2.775369 8.530570 3.788138 6.449484 1.098716 10.334468 4.848877 6.087992 4.343362 5.697380 2.558283 10.339044 3.081641 3.799665 8.232352 8.565406 1.826752 0.000000 12.116579 2.422688 9.471988 3.969983 12.684545 2.602749 11.723773 2.170815 10.281269 3.513866 8.080105 5.315379 12.065632 1.098996 7.450611 6.084955 7.516325 6.168526 12.017989 2.501627 10.056952 10.295463 3.780240 4.339487 13.124301 11.429517 0.000000 10.424265 2.425896 7.905649 2.654547 10.975592 3.377719 10.074397 2.167871 8.607178 2.834465 6.527224 3.873545 10.447610 1.098877 5.780277 4.431844 6.160258 4.921314 10.440465 2.435386 8.318594 8.627302 3.146429 3.855950 11.524889 9.883183 1.821837 0.000000 5.187024 7.671989 2.791427 4.552908 4.703544 8.253386 4.118384 6.939506 2.589622 5.861890 2.194775 3.432521 4.995630 7.169332 1.093638 2.163212 3.449602 3.927362 4.623740 6.876008 2.371150 2.374695 6.115909 6.122540 6.036382 4.954584 8.141863 6.406697 0.000000 7.363618 5.759593 4.673840 2.571044 7.196523 6.182282 6.508164 4.765869 4.972225 4.034507 3.442079 2.164555 7.242349 4.901869 2.181516 1.094227 3.913487 3.434252 6.897736 4.584276 4.751523 4.752227 4.526303 4.513853 8.315084 6.967865 5.790228 4.082127 2.499190 0.000000 5.904252 7.095100 2.572427 4.674327 6.181452 7.227715 4.777848 6.507895 4.037663 4.973090 2.164777 3.441974 4.852788 7.202070 3.434445 3.913517 1.094253 2.181532 4.670527 6.916450 4.522926 4.523549 4.724465 4.778976 5.665432 3.991793 8.279379 7.034170 4.347218 5.007667 0.000000 7.887889 4.970025 4.553554 2.792720 8.242659 4.734307 6.948846 4.120593 5.863776 2.591587 3.432615 2.194980 7.148314 4.955663 3.927414 3.449728 2.163154 1.093705 6.934278 4.652948 6.121161 6.121980 2.337868 2.409257 8.053154 6.323777 5.987094 5.015571 5.020963 4.347218 2.498851 0.000000 2.572227 11.847656 4.088142 9.141345 0.995179 12.717650 2.005944 11.523954 2.786718 10.250425 5.211846 7.822213 2.571241 11.743308 5.469054 6.847532 6.437676 7.646204 2.864835 11.593275 2.720987 3.129510 10.240691 10.376244 2.880151 3.582244 12.769321 11.021114 4.833124 7.316893 6.584710 8.578669 0.000000 12.295206 4.108985 8.941913 3.950522 12.468745 0.990876 11.324507 2.025581 10.049183 2.669445 7.628779 5.043868 11.711420 3.282305 7.460682 6.266983 6.658855 5.290813 11.299180 2.398060 10.197312 10.021239 3.107560 2.469191 12.657939 10.951660 3.503787 4.144789 8.394624 6.430225 7.129835 4.668097 12.800050 0.000000 0.8307676 0.0883411 0.0845533 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 54380 LenC2= 8617 LenP2D= 26755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.18D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1686.42860347760 -1686.49654720738 -0.067943729785 -1686.67693458836 -0.180387380980 -1686.68742276840 -0.010488180041 -1686.69510936730 -0.007686598897 -1686.69543660276 -0.000327235462 -1686.69544382600 -0.000007223234 -1686.69544994617 -0.000006120172 -1686.69570045391 -0.000250507743 -1686.69570063424 -0.000000180326 -1686.69570075637 -0.000000122133 -1686.69570105959 -0.000000303218 -1686.69570106906 -0.000000009468 -1686.69570106937 -0.000000000313 -1686.69570106941 -0.000000000037 -1686.69570106943 -0.000000000022 -1686.69570107 16 1.681881056548e+03 -7.073802104586e+03 2.158117388154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.10696967e-01 1.13363564e+00 -3.08825011e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022023740 -0.031919281 0.013584845 0.021305517 -0.029852187 -0.011130426 0.015314203 0.001913975 -0.028605130 -0.022886624 0.002620013 0.027813263 0.023448113 0.011401540 0.015659763 -0.008720308 -0.021274210 -0.007845048 -0.006607575 -0.002812983 -0.012527295 0.005465109 0.002998556 0.015967560 0.013725890 0.001761442 0.012296811 -0.009752492 -0.002733313 -0.009030022 -0.002732487 0.000040582 0.005329185 0.013509858 -0.000706081 -0.007357890 0.015309488 0.029781848 -0.023730519 -0.018275016 0.022156389 0.009847026 -0.011869602 0.002618831 0.015838779 -0.003371015 0.001826762 0.011525312 0.000031378 0.001833883 -0.012541129 0.009159434 0.002836526 -0.013784890 0.004802718 0.002225976 -0.001398736 -0.000161457 0.009540102 0.010340877 -0.006631386 -0.006211719 0.000561879 0.005094968 0.002960072 0.006485644 0.004335833 -0.006078563 0.000131289 -0.004433512 0.005997780 -0.008046198 0.005365975 0.000677623 0.000886096 -0.003721951 0.003037673 -0.002046495 -0.005706210 0.000868461 -0.000539248 0.002786676 0.005171488 0.000102017 0.005251351 -0.000396604 0.002623354 -0.004314134 -0.000308456 0.003968023 0.004378258 -0.000248490 -0.003943597 -0.005148309 -0.000578405 -0.002815455 -0.006410172 -0.016615854 0.007262450 -0.006518780 0.007466623 -0.014882095 0.031919281 0.011482297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1686.72570363405 -1686.72571551201 -0.000011877961 -1686.72571517574 0.000000336272 -1686.72571569389 -0.000000518159 -1686.72571569843 -0.000000004535 -1686.72571570102 -0.000000002591 -1686.72571570120 -0.000000000183 -1686.72571570119 0.000000000016 -1686.72571570115 0.000000000037 -1686.72571570 9 1.680511607228e+03 -6.910365420609e+03 2.077303158933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.23209 0.51191 0.24044 0.51200 0.24120 0.51622 0.23317 0.48010 0.17724 0.48904 0.16844 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.080714 -0.064841 -0.291721 -0.287636 -0.427653 -0.429367 -0.113933 -0.064666 -0.281821 -0.297532 0.369251 0.368362 -0.595491 -0.575376 -0.315532 -0.392576 -0.392998 -0.315515 0.251620 0.214567 0.214017 0.240097 0.245063 0.199547 0.289419 0.294683 0.282617 0.276063 0.251825 0.247650 0.246801 0.250613 0.342656 0.342521 0.00000 4.78330337e-02 1.31949909e+00 -1.16576214e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1216 3.3538 -0.2963 3.3691 -133.5146 -130.4683 -109.4427 -19.0643 -8.1186 -4.7414 -9.0394 -5.9931 15.0325 -19.0643 -8.1186 -4.7414 23.8774 151.1092 1.8111 -21.1808 127.9981 0.6194 2.1740 40.6156 -5.1625 11.8741 -14461.6680 -1242.7932 -554.9204 -681.1014 -602.6592 6.5396 -7.8506 -71.4080 -9.2718 -2613.3720 -2111.4020 -295.6539 -196.6561 2.4703 -34.9808 0 -1686.7257157 2.221E-9 1.59E-5 -6.7205789,-4.4557324,11.1763113,-14.1738175,-6.0359647,-3.525128 C01 [X(C12H16Cl2O4)] 0.047833 1.3194991 -0.1165762 @ -0.000007129 -0.000001428 -0.000012490 -0.000005924 -0.000020981 -0.000003421 -0.000005048 0.000021741 -0.000020249 0.000004401 -0.000042041 0.000011908 0.000027330 -0.000016806 -0.000000684 -0.000003625 0.000021708 -0.000027114 -0.000046156 0.000002722 -0.000000750 0.000034321 -0.000012599 0.000004046 0.000043828 -0.000018187 0.000005838 -0.000031493 0.000036497 -0.000001630 -0.000020757 -0.000013031 0.000000028 0.000023790 0.000025740 -0.000003664 0.000001125 -0.000003451 0.000037256 0.000003201 0.000034573 0.000003776 0.000034687 -0.000001640 -0.000016528 -0.000018036 0.000005946 0.000000506 0.000027260 0.000002649 0.000001339 -0.000037678 -0.000008109 0.000019167 -0.000001001 -0.000003536 0.000007405 -0.000001058 0.000001013 -0.000011389 -0.000007656 0.000006717 -0.000002314 0.000006567 0.000001199 0.000003037 0.000002099 0.000003509 0.000008928 -0.000001686 -0.000008294 -0.000005995 0.000000603 0.000002146 -0.000005677 0.000009359 -0.000007655 -0.000009551 0.000002366 -0.000003584 0.000003650 -0.000007359 -0.000010140 0.000007301 -0.000021452 0.000002547 0.000004320 0.000002160 0.000000778 -0.000001999 -0.000004350 -0.000003267 0.000001990 0.000016678 -0.000001992 -0.000005291 -0.000010482 0.000022689 -0.000003159 -0.000008884 -0.000015434 0.000011411 279.0319999999998 AuxInfo=1/0/N:15,16,17,18,13,14,9,10,7,8,11,12,1,2,5,6,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,11.3,12.3/rA:34ClClOOOOCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s7;s4s8;s3;s4;s1s7;s2s8;s11;s12s15;s11;s12s17;s7;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s17;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000146180 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H16Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.0319999999998 0 1 AuxInfo=1/0/N:15,16,17,18,13,14,9,10,7,8,11,12,1,2,5,6,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,11.3,12.3/rA:34ClClOOOOCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s7;s4s8;s3;s4;s1s7;s2s8;s11;s12s15;s11;s12s17;s7;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s17;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28421.inp" -scrdir="/scratch/" chk=000146180-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 000146180 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000088 0.000022 0.026309 0.007467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.364756e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1465.8250105665 228 520 228 77 77 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.0319999999998 AuxInfo=1/0/N:15,16,17,18,13,14,9,10,7,8,11,12,1,2,5,6,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,11.3,12.3/rA:34ClClOOOOCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s7;s4s8;s3;s4;s1s7;s2s8;s11;s12s15;s11;s12s17;s7;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s17;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.767213 0.000000 3.955659 8.491841 0.000000 8.766342 3.850812 5.643136 0.000000 3.151913 11.834907 3.703366 8.925095 0.000000 12.100266 3.197563 8.949520 3.709261 12.460840 0.000000 2.817936 10.748535 2.407366 7.922569 1.463830 11.333992 0.000000 11.004924 2.843571 7.918171 2.399698 11.305126 1.466403 10.255401 0.000000 3.325673 9.431347 1.468930 6.499729 2.455371 10.015579 1.538815 8.868222 0.000000 9.697202 3.254782 6.499705 1.467078 9.994559 2.469869 8.874149 1.538670 7.547030 0.000000 4.983678 7.209051 1.410325 4.234200 4.897826 7.602091 3.736345 6.527769 2.463202 5.138824 0.000000 7.464008 4.797500 4.234158 1.410440 7.580424 4.912140 6.532753 3.730217 5.139293 2.461811 2.826642 0.000000 1.905993 10.803148 2.933016 8.413962 2.489024 11.666395 1.529862 10.661430 2.568767 9.240048 4.261236 7.021518 0.000000 11.063217 1.886475 8.395901 2.968360 11.651078 2.412335 10.661028 1.524136 9.234848 2.567830 7.010257 4.268522 10.980802 0.000000 5.496689 6.872850 2.501169 3.698453 5.263535 7.346523 4.403495 6.096714 2.894397 4.909980 1.417677 2.449548 5.122970 6.432792 0.000000 6.752876 5.723880 3.765890 2.389944 6.663546 6.094196 5.805160 4.778077 4.303257 3.731731 2.444097 1.412744 6.461591 5.093187 1.409506 0.000000 5.910355 6.496669 2.390662 3.766290 6.085164 6.690268 4.787254 5.802999 3.733903 4.303592 1.412838 2.444036 5.068551 6.434597 2.450140 2.819392 0.000000 7.096791 5.270266 3.699049 2.501696 7.332746 5.288403 6.104828 4.401677 4.911636 2.894658 2.449731 1.417563 6.421897 5.099466 2.833876 2.450081 1.409623 0.000000 3.786240 11.101326 2.610779 8.120668 2.052487 11.404132 1.106162 10.400955 2.160125 8.979971 3.948131 6.727109 2.133765 10.954494 4.773529 6.128683 4.822866 6.170542 0.000000 11.313566 3.798364 8.106799 2.551440 11.339297 2.135565 10.377898 1.114621 8.950174 2.159729 6.707450 3.913966 10.933965 2.120979 6.124439 4.763807 6.131263 4.776667 10.497399 0.000000 2.886293 9.150391 2.128284 6.472446 2.786573 10.056402 2.192505 8.842718 1.109526 7.599744 2.773666 5.176733 2.834491 9.025754 2.866758 4.212936 4.089597 5.128119 3.091390 8.955194 0.000000 4.276647 9.700501 2.131818 6.470455 2.638123 10.037478 2.165934 8.850443 1.107040 7.597484 2.774971 5.176431 3.506686 9.287387 2.867713 4.213027 4.089645 5.127551 2.487395 8.794805 1.810774 0.000000 9.416950 2.762106 6.454019 2.134534 10.036401 2.774812 8.841724 2.180349 7.586919 1.107143 5.160376 2.764377 9.023528 2.793345 5.119355 4.085893 4.190090 2.843356 8.988226 3.082214 7.590667 7.795844 0.000000 9.957108 4.233065 6.487484 2.122605 10.018351 2.695066 8.863523 2.186491 7.609494 1.111579 5.190253 2.780254 9.290105 3.518745 5.131920 4.088301 4.234559 2.889405 8.831567 2.540740 7.820999 7.600440 1.812017 0.000000 2.428253 11.824483 3.905543 9.454101 2.765283 12.646245 2.191757 11.680831 3.526763 10.236014 5.274528 8.054497 1.098947 12.035477 6.180234 7.526312 6.002729 7.384191 2.472461 11.959863 3.856252 4.341752 10.002301 10.235103 0.000000 2.444893 10.055314 2.559565 7.831711 3.444250 10.911154 2.191403 9.985889 2.775369 8.530570 3.788138 6.449484 1.098716 10.334467 4.848878 6.087992 4.343362 5.697380 2.558282 10.339044 3.081641 3.799665 8.232352 8.565406 1.826752 0.000000 12.116579 2.422688 9.471988 3.969982 12.684544 2.602749 11.723772 2.170815 10.281269 3.513866 8.080105 5.315380 12.065632 1.098996 7.450611 6.084955 7.516325 6.168526 12.017988 2.501627 10.056952 10.295463 3.780240 4.339487 13.124301 11.429517 0.000000 10.424265 2.425896 7.905649 2.654548 10.975592 3.377720 10.074397 2.167872 8.607178 2.834465 6.527224 3.873545 10.447610 1.098878 5.780276 4.431844 6.160258 4.921314 10.440464 2.435387 8.318594 8.627302 3.146429 3.855951 11.524888 9.883183 1.821836 0.000000 5.187024 7.671989 2.791427 4.552908 4.703543 8.253386 4.118384 6.939506 2.589623 5.861890 2.194776 3.432521 4.995630 7.169332 1.093639 2.163212 3.449603 3.927362 4.623740 6.876008 2.371151 2.374695 6.115910 6.122540 6.036382 4.954585 8.141863 6.406697 0.000000 7.363618 5.759593 4.673840 2.571044 7.196522 6.182283 6.508164 4.765869 4.972225 4.034508 3.442079 2.164556 7.242350 4.901870 2.181516 1.094227 3.913487 3.434253 6.897735 4.584277 4.751523 4.752227 4.526303 4.513854 8.315084 6.967865 5.790228 4.082127 2.499190 0.000000 5.904252 7.095100 2.572427 4.674326 6.181452 7.227714 4.777848 6.507895 4.037664 4.973089 2.164776 3.441973 4.852789 7.202069 3.434445 3.913516 1.094253 2.181531 4.670527 6.916449 4.522926 4.523549 4.724465 4.778976 5.665433 3.991794 8.279378 7.034170 4.347219 5.007667 0.000000 7.887889 4.970025 4.553553 2.792720 8.242659 4.734307 6.948846 4.120593 5.863776 2.591587 3.432615 2.194980 7.148314 4.955663 3.927414 3.449728 2.163153 1.093705 6.934277 4.652948 6.121161 6.121980 2.337869 2.409257 8.053154 6.323776 5.987094 5.015572 5.020964 4.347219 2.498850 0.000000 2.572227 11.847656 4.088142 9.141344 0.995179 12.717651 2.005944 11.523954 2.786718 10.250425 5.211846 7.822213 2.571241 11.743308 5.469055 6.847532 6.437676 7.646204 2.864836 11.593276 2.720987 3.129510 10.240692 10.376244 2.880151 3.582244 12.769321 11.021114 4.833124 7.316893 6.584711 8.578670 0.000000 12.295205 4.108984 8.941913 3.950522 12.468744 0.990876 11.324507 2.025580 10.049183 2.669445 7.628778 5.043868 11.711420 3.282304 7.460681 6.266983 6.658855 5.290813 11.299179 2.398059 10.197311 10.021239 3.107560 2.469191 12.657939 10.951659 3.503787 4.144789 8.394624 6.430225 7.129834 4.668097 12.800050 0.000000 C12H16Cl2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.0319999999998 AuxInfo=1/0/N:15,16,17,18,13,14,9,10,7,8,11,12,1,2,5,6,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,11.3,12.3/rA:34ClClOOOOCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s7;s4s8;s3;s4;s1s7;s2s8;s11;s12s15;s11;s12s17;s7;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s17;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8307678 0.0883411 0.0845533 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= 11026 NPrTT= 54380 LenC2= 8617 LenP2D= 26755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.18D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1686.47469921208 -1686.52560193858 -0.050902726502 -1686.70532478229 -0.179722843711 -1686.71698606025 -0.011661277961 -1686.72510754955 -0.008121489294 -1686.72567989418 -0.000572344637 -1686.72568671146 -0.000006817274 -1686.72569466297 -0.000007951508 -1686.72571807635 -0.000023413386 -1686.72571809435 -0.000000018001 -1686.72571816286 -0.000000068508 -1686.72571840126 -0.000000238399 -1686.72571841378 -0.000000012519 -1686.72571841408 -0.000000000301 -1686.72571841415 -0.000000000072 -1686.72571841411 0.000000000040 -1686.72571841 16 1.680511577472e+03 -6.910365456521e+03 2.077303150069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789235. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 3.02D+02 1.19D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.13D+02 2.64D+00. 102 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 3.16D-01 6.26D-02. 102 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.87D-04 1.12D-03. 70 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 2.83D-08 1.64D-05. 6 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.89D-12 1.31D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 5.95D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 487 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.204 2.800 125.065 -5.067 -1.163 143.917 325.307 2.988 206.204 -4.513 -0.794 290.202 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2003.400S 2017-07-21T05:07:03.000+02:00 -100.70382 -100.68184 -18.80009 -18.79951 -18.78008 -18.77587 -9.98057 -9.98005 -9.96861 -9.96855 -9.96808 -9.96625 -9.96376 -9.95597 -9.91712 -9.91683 -9.91391 -9.91377 -9.18241 -9.16050 -7.00774 -6.99512 -6.99425 -6.98638 -6.97281 -6.97215 -0.97697 -0.97562 -0.94984 -0.94769 -0.78721 -0.78093 -0.76946 -0.72098 -0.70550 -0.69037 -0.66794 -0.64193 -0.62309 -0.57508 -0.55647 -0.54753 -0.53007 -0.50251 -0.48976 -0.47256 -0.46976 -0.45482 -0.44344 -0.42952 -0.42499 -0.41220 -0.40678 -0.39819 -0.38671 -0.38159 -0.37984 -0.37045 -0.36865 -0.35233 -0.34664 -0.34146 -0.33539 -0.30869 -0.30276 -0.29871 -0.29477 -0.28980 -0.27574 -0.26821 -0.25464 -0.25039 -0.24617 -0.23973 -0.23831 -0.23729 -0.18455 -0.04849 -0.04615 -0.02535 -0.02412 0.01235 0.02312 0.05110 0.06353 0.08473 0.09378 0.09786 0.09934 0.10404 0.10854 0.11330 0.11614 0.13383 0.14042 0.14708 0.14777 0.15176 0.15507 0.15943 0.16435 0.17116 0.17777 0.18307 0.19064 0.19781 0.19816 0.20948 0.21823 0.23388 0.25894 0.26558 0.27674 0.27929 0.28388 0.28915 0.29894 0.30044 0.31177 0.32131 0.32818 0.33271 0.33386 0.34768 0.35289 0.35450 0.36506 0.37051 0.37597 0.38278 0.39089 0.39755 0.40010 0.40530 0.41429 0.41915 0.42985 0.43517 0.45415 0.45970 0.48314 0.48478 0.50725 0.51725 0.53448 0.58977 0.59627 0.61669 0.62189 0.63033 0.63345 0.64124 0.65207 0.66986 0.69008 0.70486 0.71206 0.72474 0.74086 0.75809 0.76676 0.79696 0.81124 0.82490 0.82818 0.83898 0.84340 0.85712 0.87208 0.88250 0.90050 0.91450 0.92269 0.94108 0.94982 0.96895 0.97989 1.00638 1.01706 1.03079 1.04356 1.05975 1.07589 1.08374 1.09590 1.10488 1.11491 1.13216 1.17933 1.20148 1.20494 1.22328 1.24797 1.29748 1.30440 1.32429 1.34245 1.47360 1.64280 1.64665 1.75570 1.84109 5.89469 5.90139 5.91055 5.91972 5.92115 5.94100 8.65952 8.67797 22.27137 22.43973 22.44552 22.51674 22.55270 22.56642 22.57014 22.60468 22.60685 22.61612 22.69595 22.76804 41.47756 41.48216 41.54252 41.57644 217.53324 217.55173 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.080713 -0.064835 -0.291706 -0.287622 -0.427653 -0.429369 -0.113929 -0.064643 -0.281861 -0.297575 0.369244 0.368347 -0.595498 -0.575408 -0.315522 -0.392573 -0.392993 -0.315502 0.251615 0.214566 0.214027 0.240106 0.245069 0.199558 0.289423 0.294684 0.282624 0.276069 0.251824 0.247653 0.246803 0.250612 0.342657 0.342519 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 Cl Cl O O O O C C C C C C C C C C C C -0.080713 -0.064835 -0.291706 -0.287622 -0.084996 -0.086850 0.137686 0.149923 0.172272 0.147053 0.369244 0.368347 -0.011391 -0.016715 -0.063698 -0.144920 -0.146190 -0.064889 0.00000 3.67208900e-02 -1.32016483e+00 1.12799920e-01 2.24204355e+02 2.79958071e+00 1.25064733e+02 -5.06695675e+00 -1.16292511e+00 1.43917019e+02 -6.9688 -5.9007 -0.0020 0.0007 0.0015 4.2218 15.2736 22.6176 31.5576 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1124 22.5293 31.5294 48.1358 55.8840 58.6319 88.2755 106.6896 140.0045 161.7080 174.2116 184.6267 208.5474 212.6522 222.0557 267.4181 310.4432 311.4145 356.3413 388.2767 410.2445 416.5699 420.0442 456.7248 482.7292 510.9833 525.7536 541.9493 567.9303 631.5143 670.7598 675.2422 707.4699 741.3944 800.1157 814.3551 821.4150 842.5723 845.0221 895.9692 899.4927 925.4974 941.4167 983.7125 987.1290 992.5538 997.2558 1005.0165 1042.2065 1050.5302 1102.5626 1104.9065 1117.7104 1167.6529 1171.1007 1171.8882 1183.6204 1195.7656 1207.7401 1230.9769 1233.2202 1239.5168 1284.5811 1293.8712 1298.8430 1301.4254 1323.5580 1357.1334 1365.8941 1377.7881 1387.0477 1390.6704 1422.8928 1423.5531 1425.9375 1465.8233 1472.9176 1496.8300 1587.6399 1628.6071 2936.3510 2947.9903 2969.2601 3029.5603 3035.7287 3046.7640 3073.8174 3074.3599 3151.4469 3152.6227 3160.5485 3165.1288 3170.3702 3174.0690 3497.3083 3561.6568 12.9690 7.2325 9.6837 4.7222 8.1075 5.9999 7.0413 4.7959 4.4113 4.3022 5.8986 3.9356 3.2541 4.0579 3.8385 1.1491 5.0768 4.5486 7.1557 2.6017 2.8833 3.0302 1.1265 4.6756 4.4064 2.3538 4.0911 4.6325 6.9559 6.8883 3.7812 4.1438 3.6564 6.8602 1.2618 5.1515 1.7788 2.3305 2.5586 1.9466 2.2943 1.3708 1.3483 5.2799 5.5504 2.3573 2.4654 2.1623 1.7465 1.5507 1.6167 2.1861 1.2789 1.1982 1.1466 1.1775 1.1075 2.2998 1.6533 1.2377 1.3265 5.8634 1.2627 1.2186 1.2459 1.2908 1.2950 1.6638 1.5107 1.5338 1.8892 1.8746 3.1020 1.2076 1.1070 1.1449 1.1075 2.1482 7.3144 6.7420 1.0820 1.0608 1.0565 1.0884 1.1019 1.1014 1.0569 1.0574 1.0873 1.0878 1.1111 1.1121 1.0964 1.0969 1.0653 1.0663 0.0017 0.0022 0.0057 0.0064 0.0149 0.0122 0.0323 0.0322 0.0509 0.0663 0.1055 0.0790 0.0834 0.1081 0.1115 0.0484 0.2883 0.2599 0.5353 0.2311 0.2859 0.3098 0.1171 0.5746 0.6050 0.3621 0.6663 0.8017 1.3219 1.6186 1.0023 1.1132 1.0782 2.2217 0.4759 2.0129 0.7071 0.9748 1.0764 0.9207 1.0937 0.6918 0.7040 3.0103 3.1866 1.3683 1.4446 1.2868 1.1177 1.0083 1.1580 1.5724 0.9414 0.9625 0.9265 0.9527 0.9141 1.9374 1.4209 1.1050 1.1886 5.3077 1.2276 1.2020 1.2384 1.2881 1.3366 1.8055 1.6606 1.7155 2.1415 2.1360 3.7004 1.4418 1.3262 1.4494 1.4156 2.8358 10.8625 10.5359 5.4964 5.4315 5.4879 5.8856 5.9832 6.0239 5.8835 5.8885 6.3621 6.3699 6.5393 6.5644 6.4928 6.5110 7.6771 7.9695 0.3960 0.9650 1.2320 0.1176 0.9678 0.6165 0.9020 0.3929 2.1136 5.3695 6.1782 8.2788 20.2860 4.1623 15.7500 168.7589 3.4458 2.8696 0.0129 11.3194 5.5896 0.4620 149.3100 19.9852 9.8665 16.1700 18.1594 32.0675 1.0684 0.1245 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