Gaussian 09 GINC-KIMIK2063 CBGUSER 000291858 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 494.0217999999998 0 1 AuxInfo=1/0/N:18,20,24,26,13,14,25,27,12,15,19,23,28,29,30,21,22,16,17,31,1,2,3,4,8,9,6,7,10,11,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,30.1/rA:39ClClClClOOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;;s12;s12;s12;s5s13;s5s14;s13;s15;s14;s6s16;s7s17;s1s15;s18;s8s21s24;s20;s9s22s26;s2s19;s3s23;s4s28s29;s10s11s19;s18;s20;s24;s26;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25128.inp" -scrdir="/scratch/" chk=000291858.chk nprocshared=4 mem=3GB #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 000291858 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 35 35 35 35 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 3 3 3 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 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 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 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 23 24 24 26 26 28 29 23 28 29 30 16 17 21 36 22 37 25 38 27 31 39 31 13 14 15 16 18 17 20 19 23 21 22 24 32 28 31 26 33 25 27 29 25 34 27 35 30 30 1.7032 1.7026 1.6989 1.6988 1.3861 1.4073 1.3701 0.9966 1.3616 0.9965 1.3628 0.9956 1.2053 1.3712 0.9997 1.2041 1.4589 1.3606 1.4824 1.4125 1.4071 1.4614 1.4685 1.4054 1.4056 1.408 1.359 1.3913 1.0924 1.4024 1.4913 1.3413 1.0943 1.4158 1.5085 1.4032 1.4062 1.088 1.4877 1.0935 1.4024 1.4021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 16 21 22 25 31 13 13 14 12 12 16 12 12 17 12 12 19 5 5 13 5 5 14 13 13 24 15 15 28 14 14 26 6 6 16 7 7 17 1 1 15 18 18 25 8 8 21 20 20 27 9 9 22 2 2 19 3 3 23 4 4 28 10 10 11 5 6 7 8 10 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 36 37 38 39 14 15 15 16 18 18 17 20 20 19 23 23 13 21 21 14 22 22 24 32 32 28 31 31 26 33 33 16 25 25 17 27 27 15 29 29 25 34 34 21 24 24 27 35 35 22 26 26 19 30 30 23 30 30 28 29 29 11 19 19 117.2108 110.3609 110.985 111.6207 112.5488 119.7591 117.899 122.3418 117.8685 123.952 118.1795 120.1598 124.3644 115.4751 121.3236 119.7308 118.9357 123.9229 114.0447 122.0324 121.071 115.3788 123.55 121.0827 119.6833 119.2338 120.282 120.5336 119.1804 122.3139 116.5251 121.1595 124.6818 117.2874 118.0308 126.0506 112.6921 121.257 119.8243 119.3454 120.8302 120.1056 120.0215 119.8729 115.921 123.51 120.5689 123.6337 122.3112 114.0543 122.9957 123.2454 113.7588 119.6063 119.8742 120.5193 120.048 120.0158 119.936 120.2708 120.2368 119.4922 121.3474 109.376 129.2737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 17 17 16 16 36 36 37 37 38 38 39 39 14 14 15 15 13 13 15 15 13 13 14 14 12 12 18 18 12 12 16 16 12 12 20 20 12 12 17 17 12 12 23 23 12 12 19 19 5 5 13 13 5 5 14 14 13 13 32 32 15 15 31 31 15 15 28 28 14 14 33 33 6 6 16 16 7 7 17 17 1 1 15 15 18 18 34 34 20 20 35 35 2 2 19 19 3 3 23 23 5 5 5 5 6 6 7 7 8 8 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 29 29 29 29 16 16 17 17 21 21 22 22 25 25 31 31 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 28 28 28 28 31 31 31 31 26 26 26 26 25 25 25 25 27 27 27 27 29 29 29 29 25 25 25 25 27 27 27 27 30 30 30 30 30 30 30 30 13 21 14 22 16 25 17 27 21 24 11 19 16 18 16 18 17 20 17 20 19 23 19 23 5 21 5 21 24 32 24 32 5 22 5 22 26 33 26 33 28 31 28 31 1 29 1 29 6 25 6 25 7 27 7 27 25 34 25 34 2 30 2 30 10 11 10 11 27 35 27 35 8 24 8 24 9 26 9 26 3 30 3 30 8 21 8 21 9 22 9 22 4 29 4 29 4 28 4 28 0.6707 -179.3794 -0.4308 179.7433 0.5593 -179.5144 -1.315 178.8733 -179.7827 0.2871 0.2552 -179.1794 -0.6885 179.3161 179.2572 -0.7382 0.9163 -178.7647 -179.0269 1.2921 86.0041 -92.8363 -94.0517 87.1079 -0.1315 179.9224 179.8642 -0.0819 -179.9642 -0.1064 0.0404 179.8982 -0.3619 179.4494 179.3464 -0.8423 -179.4023 1.0456 0.9032 -178.6488 -178.2956 2.4387 0.5538 -178.712 -1.0073 178.8865 -179.8753 0.0184 0.0815 -179.8443 -179.9675 0.1066 -0.0183 179.7785 -179.8394 -0.0426 -0.0271 179.9678 -179.8855 0.1094 179.3623 -0.8227 -1.3621 178.4529 -120.4392 60.1845 60.287 -119.0892 -0.0743 -179.7211 179.4573 -0.1895 0.0455 179.9778 179.9768 -0.0908 0.7613 -179.3294 -179.0606 0.8487 -0.29 179.5655 179.8158 -0.3288 179.98 0.0529 -0.015 -179.942 179.1099 -0.7992 -1.217 178.8739 0.1573 -179.6789 -179.6572 0.5065 0.0855 179.9218 -179.77 0.0663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 234 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 39 39 39 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= 23871 NPrTT= 120966 LenC2= 18900 LenP2D= 56916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 1.62D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00833 0.00959 0.01248 0.01293 0.01403 0.01542 0.01628 0.01706 0.01785 0.01791 0.01821 0.01910 0.01927 0.01940 0.01951 0.01969 0.01983 0.02004 0.02024 0.02036 0.02051 0.02066 0.02091 0.02095 0.02122 0.02146 0.02159 0.02176 0.02203 0.02258 0.02391 0.02742 0.03382 0.04762 0.05308 0.15320 0.15903 0.15952 0.15985 0.16006 0.16012 0.16014 0.16065 0.20177 0.21358 0.22284 0.22492 0.23022 0.23180 0.24322 0.24585 0.24818 0.24880 0.24931 0.24987 0.24998 0.25001 0.25008 0.25013 0.25023 0.25057 0.25134 0.25397 0.25465 0.26340 0.26737 0.28525 0.29466 0.30197 0.32047 0.32853 0.33419 0.34152 0.34372 0.34425 0.34535 0.34860 0.35037 0.35407 0.35738 0.36042 0.36226 0.37697 0.39576 0.40822 0.42007 0.43151 0.43546 0.43933 0.44111 0.44671 0.45236 0.46357 0.46703 0.47637 0.48279 0.48356 0.48459 0.48729 0.49911 0.50767 0.50901 0.51186 0.51882 0.52486 0.53168 0.55717 0.58395 0.89891 1.06504 RFO step: Lambda=-7.63688971D-09. 1 2 0.00068572 0.00000020 0.00000011 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.40867 3.40794 3.39195 3.39051 2.66519 2.70364 2.63199 1.87355 2.63011 1.87332 2.63028 1.87087 2.41232 2.63496 1.88438 2.35440 2.74877 2.64803 2.83383 2.69178 2.68787 2.74494 2.75045 2.68577 2.67739 2.66255 2.61318 2.65070 2.06536 2.66970 2.85188 2.59712 2.06778 2.68502 2.80153 2.67241 2.68328 2.07218 2.79637 2.06905 2.66958 2.67666 2.07230 1.91060 1.92099 1.93735 1.91465 2.09547 2.07971 2.10786 2.07298 2.16566 2.04453 2.09404 2.15929 2.02978 2.10871 2.10964 2.06479 2.13127 2.00336 2.14855 2.10025 2.02445 2.15840 2.11005 2.08361 2.08944 2.10154 2.08509 2.09557 2.11802 2.06566 2.09950 2.13935 2.07963 2.06420 2.15252 2.02979 2.10087 2.07454 2.08772 2.12077 2.10862 2.09320 2.08136 2.03468 2.15812 2.09038 2.14748 2.12038 2.01532 2.13869 2.13270 2.01179 2.08198 2.09295 2.10800 2.10165 2.09358 2.08796 2.10156 2.09839 2.08324 2.15599 1.93766 2.18953 0.00556 -3.13135 -0.00820 -3.13653 -0.01021 3.13190 0.01135 -3.12785 -3.13593 0.01014 -0.01991 3.12049 -0.01186 3.12208 3.11167 -0.03758 0.00930 3.13706 -3.11393 0.01383 1.74322 -1.40877 -1.41658 1.71462 0.00435 3.14086 -3.13012 0.00639 -3.14115 -0.01295 -0.00710 3.12110 0.00077 3.12804 -3.12798 -0.00072 -3.13055 0.01611 -0.00232 -3.13885 3.14081 0.04697 0.00936 -3.08449 -0.01821 -3.14065 3.11324 -0.00920 -0.00447 3.13661 -3.14132 -0.00025 -0.00633 3.13278 -3.13416 0.00495 0.00182 3.14058 -3.12634 0.01243 3.11745 0.00041 -0.07217 3.09397 -1.25444 1.88594 1.93474 -1.20807 0.00102 -3.13664 3.13745 -0.00021 -0.00151 3.13578 3.14058 -0.00531 -0.00501 3.13339 3.13890 -0.00589 0.01512 -3.12309 3.13742 -0.00079 3.14158 0.00460 0.00280 -3.13418 3.14144 0.00303 -0.00387 3.14091 0.01235 -3.12744 3.12924 -0.01055 0.01585 -3.12754 -3.12911 0.01068 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00010 0.00004 -0.00015 -0.00023 -0.00039 -0.00036 -0.00027 -0.00026 0.00025 0.00028 0.00007 -0.00008 -0.00007 -0.00010 0.00007 0.00004 0.00002 0.00011 -0.00012 -0.00003 0.00011 0.00003 0.00025 0.00017 0.00001 0.00008 0.00003 0.00010 -0.00005 0.00004 -0.00007 0.00002 0.00009 0.00018 0.00001 0.00009 -0.00011 -0.00011 -0.00002 -0.00001 -0.00011 0.00009 -0.00004 0.00017 -0.00016 0.00002 -0.00023 -0.00005 0.00002 -0.00001 -0.00005 -0.00008 -0.00003 -0.00004 -0.00011 -0.00012 0.00002 0.00002 -0.00008 -0.00007 0.00016 0.00012 -0.00005 -0.00008 0.00014 -0.00002 0.00034 0.00019 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00004 0.00001 -0.00002 0.00007 -0.00001 0.00008 0.00023 0.00024 0.00005 0.00006 -0.00002 0.00001 -0.00002 0.00001 0.00008 -0.00001 0.00006 -0.00003 -0.00009 -0.00015 -0.00005 -0.00011 -0.00002 0.00003 -0.00003 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00006 0.00003 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00004 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00006 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00007 -0.00007 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00014 0.00006 -0.00021 -0.00026 -0.00048 -0.00044 -0.00028 -0.00028 0.00031 0.00035 -0.00003 -0.00017 -0.00008 -0.00012 0.00007 0.00003 0.00001 0.00009 -0.00014 -0.00007 0.00048 0.00033 0.00063 0.00049 0.00001 0.00009 0.00004 0.00012 -0.00006 0.00004 -0.00009 0.00001 0.00013 0.00019 0.00007 0.00012 -0.00012 -0.00015 -0.00005 -0.00008 -0.00013 0.00011 0.00001 0.00025 -0.00012 0.00002 -0.00026 -0.00012 0.00003 0.00000 -0.00005 -0.00008 -0.00006 -0.00007 -0.00011 -0.00012 0.00003 0.00003 -0.00007 -0.00007 0.00008 0.00012 -0.00016 -0.00012 0.00101 0.00087 0.00125 0.00111 -0.00003 0.00000 0.00001 0.00003 0.00002 -0.00002 0.00005 0.00001 0.00000 0.00004 0.00001 0.00004 0.00023 0.00024 0.00009 0.00010 -0.00003 0.00002 -0.00003 0.00002 0.00006 0.00003 0.00004 0.00001 -0.00007 -0.00010 -0.00011 -0.00014 0.00001 0.00005 0.00000 0.00003 3.40866 3.40791 3.39196 3.39052 2.66520 2.70362 2.63199 1.87355 2.63011 1.87332 2.63028 1.87087 2.41234 2.63498 1.88438 2.35440 2.74878 2.64802 2.83381 2.69178 2.68788 2.74494 2.75044 2.68583 2.67742 2.66256 2.61320 2.65069 2.06536 2.66975 2.85185 2.59713 2.06779 2.68501 2.80152 2.67240 2.68329 2.07218 2.79636 2.06905 2.66957 2.67666 2.07231 1.91061 1.92100 1.93735 1.91465 2.09547 2.07975 2.10783 2.07297 2.16569 2.04450 2.09405 2.15928 2.02977 2.10875 2.10961 2.06479 2.13126 2.00334 2.14857 2.10023 2.02446 2.15841 2.11006 2.08365 2.08940 2.10152 2.08515 2.09552 2.11802 2.06568 2.09948 2.13935 2.07963 2.06420 2.15251 2.02980 2.10087 2.07461 2.08765 2.12077 2.10864 2.09319 2.08136 2.03469 2.15812 2.09037 2.14749 2.12037 2.01532 2.13870 2.13269 2.01179 2.08205 2.09288 2.10800 2.10162 2.09359 2.08797 2.10155 2.09838 2.08325 2.15596 1.93768 2.18954 0.00570 -3.13129 -0.00841 -3.13679 -0.01069 3.13145 0.01107 -3.12813 -3.13563 0.01049 -0.01994 3.12032 -0.01194 3.12196 3.11174 -0.03755 0.00932 3.13715 -3.11407 0.01377 1.74370 -1.40844 -1.41594 1.71511 0.00435 3.14095 -3.13008 0.00652 -3.14121 -0.01291 -0.00719 3.12111 0.00091 3.12823 -3.12792 -0.00059 -3.13066 0.01596 -0.00236 -3.13892 3.14068 0.04708 0.00937 -3.08424 -0.01833 -3.14063 3.11298 -0.00932 -0.00444 3.13661 -3.14137 -0.00033 -0.00639 3.13272 -3.13428 0.00482 0.00184 3.14061 -3.12641 0.01235 3.11754 0.00053 -0.07233 3.09385 -1.25343 1.88681 1.93599 -1.20697 0.00100 -3.13665 3.13746 -0.00018 -0.00149 3.13576 3.14063 -0.00530 -0.00500 3.13343 3.13891 -0.00585 0.01535 -3.12285 3.13750 -0.00069 3.14155 0.00462 0.00277 -3.13416 3.14150 0.00306 -0.00383 3.14092 0.01228 -3.12754 3.12913 -0.01069 0.01587 -3.12749 -3.12911 0.01072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.004456 0.000686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.957965e-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 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 23 24 24 26 26 28 29 23 28 29 30 16 17 21 36 22 37 25 38 27 31 39 31 13 14 15 16 18 17 20 19 23 21 22 24 32 28 31 26 33 25 27 29 25 34 27 35 30 30 1.8038 1.8034 1.7949 1.7942 1.4104 1.4307 1.3928 0.9914 1.3918 0.9913 1.3919 0.99 1.2765 1.3944 0.9972 1.2459 1.4546 1.4013 1.4996 1.4244 1.4224 1.4526 1.4555 1.4212 1.4168 1.409 1.3828 1.4027 1.0929 1.4127 1.5092 1.3743 1.0942 1.4208 1.4825 1.4142 1.4199 1.0965 1.4798 1.0949 1.4127 1.4164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 A65 16 21 22 25 31 13 13 14 12 12 16 12 12 17 12 12 19 5 5 13 5 5 14 13 13 24 15 15 28 14 14 26 6 6 16 7 7 17 1 1 15 18 18 25 8 8 21 20 20 27 9 9 22 2 2 19 3 3 23 4 4 28 10 10 11 5 6 7 8 10 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 36 37 38 39 14 15 15 16 18 18 17 20 20 19 23 23 13 21 21 14 22 22 24 32 32 28 31 31 26 33 33 16 25 25 17 27 27 15 29 29 25 34 34 21 24 24 27 35 35 22 26 26 19 30 30 23 30 30 28 29 29 11 19 19 118.7341 109.4694 110.0647 111.002 109.7013 120.0616 119.1585 120.7717 118.7728 124.083 117.1429 119.9795 123.718 116.2981 120.8201 120.8735 118.3038 122.1126 114.7839 123.103 120.3352 115.9927 123.6674 120.897 119.3822 119.7164 120.4091 119.467 120.0672 121.3536 118.3535 120.2923 122.576 119.1538 118.2702 123.3305 116.2982 120.3711 118.8626 119.6175 121.5109 120.8153 119.9315 119.253 116.5785 123.6511 119.7699 123.0416 121.4887 115.4693 122.5379 122.1945 115.2674 119.2884 119.9171 120.7795 120.4155 119.9532 119.631 120.4106 120.2286 119.3607 123.5291 111.02 125.4509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 17 17 16 16 36 36 37 37 38 38 39 39 14 14 15 15 13 13 15 15 13 13 14 14 12 12 18 18 12 12 16 16 12 12 20 20 12 12 17 17 12 12 23 23 12 12 19 19 5 5 13 13 5 5 14 14 13 13 32 32 15 15 31 31 15 15 28 28 14 14 33 33 6 6 16 16 7 7 17 17 1 1 15 15 18 18 34 34 20 20 35 35 2 2 19 19 3 3 23 5 5 5 5 6 6 7 7 8 8 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 29 29 29 16 16 17 17 21 21 22 22 25 25 31 31 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 28 28 28 28 31 31 31 31 26 26 26 26 25 25 25 25 27 27 27 27 29 29 29 29 25 25 25 25 27 27 27 27 30 30 30 30 30 30 30 13 21 14 22 16 25 17 27 21 24 11 19 16 18 16 18 17 20 17 20 19 23 19 23 5 21 5 21 24 32 24 32 5 22 5 22 26 33 26 33 28 31 28 31 1 29 1 29 6 25 6 25 7 27 7 27 25 34 25 34 2 30 2 30 10 11 10 11 27 35 27 35 8 24 8 24 9 26 9 26 3 30 3 30 8 21 8 21 9 22 9 22 4 29 4 29 4 28 4 0.3185 -179.413 -0.4696 -179.7097 -0.5852 179.4446 0.6504 -179.2128 -179.6757 0.5809 -1.141 178.7908 -0.6793 178.8821 178.2854 -2.1531 0.5329 179.7404 -178.4149 0.7926 99.8789 -80.7168 -81.1639 98.2404 0.249 179.9581 -179.3428 0.3663 -179.9749 -0.7422 -0.4068 178.8258 0.0444 179.2236 -179.2203 -0.0411 -179.367 0.9231 -0.1328 -179.8426 179.9553 2.691 0.536 -176.7282 -1.0434 -179.946 178.3756 -0.5271 -0.256 179.7145 -179.9846 -0.0141 -0.3625 179.4953 -179.5744 0.2834 0.1041 179.9421 -179.126 0.712 178.617 0.0236 -4.1352 177.2714 -71.8739 108.0563 110.8524 -69.2175 0.0585 -179.7163 179.7627 -0.012 -0.0867 179.6671 179.9418 -0.3044 -0.2868 179.53 179.8457 -0.3375 0.8661 -178.9399 179.7607 -0.0454 179.9993 0.2637 0.1602 -179.5754 179.9912 0.1737 -0.2216 179.9609 0.7076 -179.189 179.2922 -0.6044 0.9084 -179.1948 -179.2846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 494.0217999999998 AuxInfo=1/0/N:18,20,24,26,13,14,25,27,12,15,19,23,28,29,30,21,22,16,17,31,1,2,3,4,8,9,6,7,10,11,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,30.1/rA:39ClClClClOOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;;s12;s12;s12;s5s13;s5s14;s13;s15;s14;s6s16;s7s17;s1s15;s18;s8s21s24;s20;s9s22s26;s2s19;s3s23;s4s28s29;s10s11s19;s18;s20;s24;s26;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.198477 0.000000 3.088609 5.374204 0.000000 5.369574 3.106886 3.107421 0.000000 4.961741 7.818918 7.760700 8.871238 0.000000 6.701362 9.380020 9.413414 10.506311 2.755976 0.000000 6.565623 9.543086 9.381917 10.596328 2.768674 4.751325 0.000000 7.067534 9.089836 9.240155 10.093933 4.698774 2.639678 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3.820307 5.390357 6.123750 4.684360 5.581780 2.531753 4.338328 3.835102 0.000000 3.583024 5.340998 5.004189 5.736682 4.646742 5.329421 7.258079 4.637507 8.367613 3.457936 5.148685 2.785224 2.177859 4.174238 2.634782 3.425119 4.943254 1.092944 3.243159 5.227863 3.936938 6.320623 2.975308 2.163783 3.441184 6.530561 7.093932 3.986811 3.780748 4.221842 3.928334 0.000000 4.069363 4.954009 5.397038 5.761442 4.686787 7.280466 5.353061 8.429702 4.557364 4.370083 3.243736 2.760486 4.206092 2.197366 2.619722 4.951891 3.462437 5.223237 2.921086 1.094221 6.355235 3.962229 3.255714 6.555425 7.048605 2.145512 3.499336 3.737698 4.013438 4.225434 3.272922 5.162384 0.000000 5.374481 7.545326 7.039193 7.974935 5.297850 4.600582 8.072751 2.734537 9.817689 5.092098 7.179535 4.706146 3.449043 5.913944 5.032511 3.889747 6.167003 2.169076 5.635770 7.216825 3.446521 7.500871 5.320540 1.096550 2.177238 8.381198 8.600398 6.395086 6.124483 6.619003 5.994194 2.491636 7.385324 0.000000 5.982816 7.052065 7.569352 8.023907 5.340912 8.090003 4.619801 9.850668 2.632348 6.218755 4.733799 4.672500 5.937354 3.470834 5.019694 6.174486 3.911029 7.204297 5.305481 2.158599 7.533592 3.478354 5.621254 8.394767 8.550974 1.094892 2.186772 6.121387 6.402950 6.635995 5.219786 7.381122 2.498196 9.353782 0.000000 6.578449 9.773893 9.580080 10.864474 2.244302 0.991442 3.779908 3.704546 6.424590 6.302407 7.491068 4.848094 3.915260 4.732098 6.292897 2.494691 3.613973 4.673684 7.169795 6.036169 1.960440 4.147135 7.047280 4.416917 3.250749 6.379974 5.629270 8.527149 8.429128 9.092721 6.912070 5.751492 6.925683 5.381409 7.457884 0.000000 6.758409 9.682860 9.726548 10.899890 2.284801 3.789362 0.991318 6.393518 3.771696 6.616986 6.894196 4.858828 4.750045 3.951097 6.312105 3.642900 2.501819 6.027453 7.114508 4.719182 4.180248 1.966344 7.141230 6.374876 5.599204 4.466729 3.288511 8.488597 8.515877 9.120415 6.737504 6.924651 5.795962 7.458873 5.413604 2.832583 0.000000 7.030688 9.686047 9.168438 10.310631 5.599832 3.708064 8.157312 0.990020 10.404915 6.681010 8.784695 6.171822 4.725593 7.076953 6.914198 4.401369 6.838729 3.939029 7.613497 8.510211 3.239402 7.984764 7.309788 2.546637 1.976164 9.460375 9.314665 8.558938 8.294164 8.873250 7.719005 4.656754 8.930493 2.379151 10.520260 4.685760 7.336209 0.000000 6.599186 4.418097 7.771211 6.956396 5.023697 6.345983 6.680363 6.709311 7.294093 0.997173 2.420841 3.821555 4.011038 4.271812 3.982925 4.619760 4.857294 4.309848 3.266738 4.838237 5.396325 5.778900 5.336795 5.114037 5.613983 5.742882 6.234558 4.252186 6.000125 5.546094 1.968771 4.329073 4.878323 5.684053 6.418806 6.379333 6.599665 7.024252 0.000000 0.1519146 0.0827714 0.0719512 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= 334 336 336 336 336 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 23871 NPrTT= 120966 LenC2= 18776 LenP2D= 56517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 2.20D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 332 333 336 337 337 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -3131.21973858532 -3130.32654491885 0.893193666464 -3130.97266359573 -0.646118676879 -3131.60073804214 -0.628074446408 -3131.59993702291 0.000801019230 -3131.72201476788 -0.122077744976 -3131.72863731159 -0.006622543701 -3131.73160614718 -0.002968835590 -3131.73207137057 -0.000465223394 -3131.73211813346 -0.000046762888 -3131.73212213458 -0.000004001125 -3131.73197243822 0.000149696364 -3131.73198844990 -0.000016011678 -3131.73198345570 0.000004994191 -3131.73198879712 -0.000005341418 -3131.73198912131 -0.000000324188 -3131.73198913166 -0.000000010354 -3131.73198913274 -0.000000001071 -3131.73198913262 0.000000000120 -3131.73198913266 -0.000000000041 -3131.73198913 20 3.122832480788e+03 -1.504765061096e+04 4.965383302400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407416 IEndB= 407416 NGot= 402653184 MDV= 402390931 LenX= 402390931 LenY= 402262326 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. 1.38498767e+00 3.07044043e+00 2.56356944e-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 35 36 37 38 39 17 17 17 17 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.028361690 -0.004952070 -0.042226832 0.031971982 0.003129114 0.042024250 0.024931022 -0.000298485 -0.045306876 0.051075532 0.005311748 -0.002015752 -0.006014509 0.000644174 -0.000021229 -0.018420951 -0.011083831 0.000297896 -0.026769726 0.009874997 0.000422883 -0.011660953 0.024847017 0.000255208 -0.046282100 -0.082635022 -0.000774099 0.000970280 0.028373068 0.010377488 -0.037844675 -0.056654797 0.019553824 0.005918380 0.024679525 0.002954209 0.003877743 -0.011635231 -0.000302585 -0.017353959 -0.033128369 0.000995410 -0.001427400 -0.005485813 -0.000191461 -0.010229599 0.019636053 0.000312509 0.013571428 -0.002235342 -0.000335531 0.011446635 0.001720864 0.000017745 -0.001292723 -0.001862896 -0.002531626 0.014557461 0.033542757 -0.000642040 0.015841119 0.003533439 -0.000190587 0.015712674 -0.029256940 -0.000010082 0.015922777 0.003889033 0.031833118 0.000871503 0.001915229 -0.000150155 0.005731707 -0.009332031 -0.000090769 -0.013819862 -0.026796866 0.000272542 0.045522432 0.087794204 0.000507178 -0.019553960 -0.002777209 -0.026097739 -0.016195893 0.000111295 0.028311440 -0.033260582 -0.003198937 0.003319933 0.024047714 0.037431171 -0.015832824 0.000773841 -0.000756594 0.000088147 0.000799951 -0.000769066 0.000052740 0.001760650 0.005434135 0.000012483 0.002220186 -0.000904595 -0.000084780 0.001606953 0.004633710 -0.000164620 0.001076747 -0.004647973 -0.000286887 -0.003179855 -0.004558808 0.000002398 0.001459720 -0.003530655 -0.004354929 0.087794204 0.020920265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3131.77009116050 -3131.77010854089 -0.000017380385 -3131.77010637262 0.000002168264 -3131.77010868649 -0.000002313865 -3131.77010871560 -0.000000029117 -3131.77010873906 -0.000000023460 -3131.77010874132 -0.000000002251 -3131.77010874144 -0.000000000126 -3131.77010874141 0.000000000035 -3131.77010874 9 3.120853247714e+03 -1.492948523938e+04 4.907163602444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407416 IEndB= 407416 NGot= 402653184 MDV= 402390931 LenX= 402390931 LenY= 402262326 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74386 1.22398 0.97535 1.00883 1.09834 0.92626 1.79694 1.80229 1.78773 0.22738 0.22732 0.22826 0.85394 0.91743 0.73484 0.80072 0.94546 0.64884 0.74386 1.22398 0.97528 1.00904 1.09985 0.92001 1.79738 1.80252 1.78703 0.22727 0.22729 0.22835 0.86026 0.92059 0.72569 0.80740 0.94589 0.63810 0.74386 1.22398 0.97522 1.00924 1.10030 0.91563 1.79957 1.80202 1.78533 0.22710 0.22750 0.22851 0.88864 0.91261 0.70393 0.83616 0.94495 0.60154 0.74386 1.22398 0.97520 1.00929 1.10038 0.91347 1.78026 1.80226 1.80439 0.22902 0.22748 0.22662 0.63811 0.91572 0.95123 0.51403 0.94867 0.91766 1.13223 0.85948 0.93299 0.91654 1.18430 0.97801 1.29054 0.39704 0.20765 0.47309 1.13232 0.85940 0.95248 0.89816 1.02401 1.11297 1.31450 0.28511 0.29081 0.51730 1.13234 0.85937 0.95462 0.89815 1.00810 1.13187 1.30663 0.25819 0.31061 0.51427 1.13232 0.85940 0.95296 0.89618 1.16869 0.97958 1.30306 0.38495 0.19039 0.51316 1.13258 0.85910 0.98030 0.87018 1.28949 1.10033 0.95875 0.39421 0.26168 0.35478 1.13238 0.85934 0.95646 0.89343 1.16663 1.16187 1.11191 0.39612 0.38279 0.33308 1.13258 0.85907 0.98204 0.86553 1.10625 1.08749 1.16865 0.38285 0.25600 0.33975 1.17431 0.81365 0.74555 0.46650 0.88554 0.92999 0.78343 -0.20151 -0.10792 0.26510 1.17424 0.81377 0.74564 0.45853 0.88961 0.92497 0.82707 -0.26046 -0.12143 0.22971 1.17430 0.81372 0.74836 0.49963 0.89490 0.93482 0.79392 -0.23718 -0.12548 0.22062 1.17431 0.81370 0.74566 0.45842 0.91254 0.79962 0.89436 -0.12342 0.26556 -0.28889 1.17431 0.81376 0.75840 0.35515 0.92420 0.76976 0.86973 0.03411 0.01617 0.21701 1.17431 0.81378 0.75564 0.34164 0.88289 0.78363 0.89943 0.04034 -0.00474 0.23430 1.17433 0.81396 0.74901 0.58118 0.95021 0.90268 0.77092 0.16029 0.03129 0.22039 1.17429 0.81375 0.75194 0.42191 0.90014 0.82162 0.89779 -0.30461 0.19903 -0.08536 1.17436 0.81392 0.75266 0.56212 0.94928 0.90804 0.76307 0.15361 0.00546 0.22994 1.17428 0.81392 0.76006 0.33054 0.77172 0.94233 0.86738 0.02594 0.10601 0.20914 1.17434 0.81385 0.76062 0.37701 0.76630 0.94944 0.84287 0.01677 0.11689 0.21366 1.17442 0.81374 0.72993 0.77892 0.87763 0.84726 0.82824 0.02782 0.25164 0.03151 1.17430 0.81411 0.74145 0.55198 0.89065 0.93940 0.81154 0.01916 0.17631 0.27572 1.17440 0.81392 0.77105 0.35285 0.89440 0.82512 0.82235 -0.01644 0.00023 0.20341 1.17443 0.81396 0.75690 0.57293 0.90509 0.95538 0.73677 0.07728 0.09948 0.23484 1.17451 0.81386 0.78273 0.36555 0.91164 0.86397 0.73586 0.05312 0.09035 0.18692 1.17440 0.81383 0.73080 0.76419 0.89358 0.84633 0.81783 0.08496 0.24777 -0.01059 1.17440 0.81389 0.73202 0.69780 0.89752 0.84960 0.81272 -0.05132 0.23202 -0.05583 1.17438 0.81390 0.72896 0.74175 0.78764 0.85372 0.92137 -0.04601 0.23215 -0.05473 1.17459 0.81378 0.79831 0.31686 0.76940 0.81014 0.86837 0.19815 0.06420 0.17161 0.51407 0.23807 0.51330 0.23962 0.51172 0.25744 0.50931 0.23209 0.47805 0.14906 0.48144 0.15684 0.48200 0.15032 0.46877 0.13631 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 35 36 37 38 39 Cl Cl Cl Cl O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H 0.052234 0.060214 0.073912 0.078367 -0.371875 -0.387059 -0.374144 -0.380687 -0.201400 -0.394012 -0.180201 0.245349 0.318346 0.282390 0.348141 0.067411 0.078769 -0.354256 0.409505 -0.312463 -0.001320 -0.031764 -0.361117 -0.394622 0.158720 -0.327060 0.021500 -0.363089 -0.102813 -0.153129 0.014578 0.247856 0.247077 0.230834 0.258594 0.372890 0.361727 0.367680 0.394916 0.00000 1.10060928e+00 3.35789013e+00 5.05286397e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7975 8.5349 0.1284 8.9826 -217.4333 -216.4359 -201.5880 -16.5727 -2.8815 5.1683 -5.6142 -4.6168 10.2311 -16.5727 -2.8815 5.1683 -291.8714 264.3885 111.4984 9.7624 12.1325 20.4536 -122.4275 3.5307 0.7419 3.3815 -11777.5335 -5092.4511 -2791.5539 -110.5920 148.5395 -1008.6590 230.7665 127.0967 349.3611 -3438.4182 -2457.2067 -1436.6944 120.8436 65.3016 -22.5077 0 -3131.7701087 9.179E-9 6.793E-6 -4.1740371,-3.4325015,7.6065386,-12.3214058,-2.142343,3.8425246 C01 [X(C20H8Cl4O7)] 1.1006093 3.3578901 0.0505286 @ 0.000009766 -0.000008157 0.000000190 -0.000001816 -0.000008785 -0.000011878 -0.000001565 -0.000006279 -0.000002181 0.000004084 -0.000010163 0.000002823 0.000004521 -0.000000998 -0.000006176 0.000007603 0.000006070 0.000007162 -0.000004190 0.000007525 -0.000006679 0.000008166 0.000004380 0.000006229 -0.000009935 -0.000002757 0.000005165 -0.000004613 -0.000001438 0.000004853 -0.000008185 -0.000001728 -0.000000545 0.000006295 -0.000002442 -0.000006438 -0.000000718 -0.000002846 -0.000004768 0.000002083 0.000006571 0.000000837 -0.000015437 -0.000009120 -0.000001040 0.000004774 0.000006455 0.000009698 -0.000003889 0.000007650 -0.000003696 0.000001722 -0.000000674 0.000005582 -0.000020456 -0.000001511 0.000017781 -0.000005156 0.000008344 0.000000721 -0.000003622 0.000005288 -0.000005834 -0.000004115 -0.000005138 0.000010209 0.000002361 0.000002508 -0.000009123 0.000006251 -0.000000065 -0.000001024 0.000001503 0.000005418 -0.000005833 -0.000012419 -0.000001010 0.000004019 -0.000004148 0.000012334 -0.000010037 0.000017986 -0.000005871 0.000008011 -0.000003635 -0.000008748 0.000003787 -0.000006729 -0.000006855 0.000003204 0.000021949 -0.000008258 -0.000003247 0.000003214 0.000003057 -0.000002865 -0.000001557 -0.000001911 0.000000148 0.000008552 0.000000122 -0.000000207 -0.000006408 -0.000000588 0.000000457 0.000001274 0.000007433 -0.000007254 -0.000003166 0.000007607 0.000005953 0.000008390 0.000003368 -0.000005779 0.000001265 0.000001212 -0.000002223 494.0217999999998 AuxInfo=1/0/N:18,20,24,26,13,14,25,27,12,15,19,23,28,29,30,21,22,16,17,31,1,2,3,4,8,9,6,7,10,11,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,30.1/rA:39ClClClClOOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;;s12;s12;s12;s5s13;s5s14;s13;s15;s14;s6s16;s7s17;s1s15;s18;s8s21s24;s20;s9s22s26;s2s19;s3s23;s4s28s29;s10s11s19;s18;s20;s24;s26;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000291858 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H8Cl4O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 494.0217999999998 0 1 AuxInfo=1/0/N:18,20,24,26,13,14,25,27,12,15,19,23,28,29,30,21,22,16,17,31,1,2,3,4,8,9,6,7,10,11,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,30.1/rA:39ClClClClOOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;;s12;s12;s12;s5s13;s5s14;s13;s15;s14;s6s16;s7s17;s1s15;s18;s8s21s24;s20;s9s22s26;s2s19;s3s23;s4s28s29;s10s11s19;s18;s20;s24;s26;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27024.inp" -scrdir="/scratch/" chk=000291858-Freq.chk nprocshared=4 mem=3GB #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 000291858 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 35 35 35 35 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 3 3 3 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 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 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| 0.000133 0.000038 0.061280 0.016420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.686537e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3769.6983298874 358 824 358 126 126 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 39 39 39 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 0 0 0 0 0 494.0217999999998 AuxInfo=1/0/N:18,20,24,26,13,14,25,27,12,15,19,23,28,29,30,21,22,16,17,31,1,2,3,4,8,9,6,7,10,11,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,30.1/rA:39ClClClClOOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;;s12;s12;s12;s5s13;s5s14;s13;s15;s14;s6s16;s7s17;s1s15;s18;s8s21s24;s20;s9s22s26;s2s19;s3s23;s4s28s29;s10s11s19;s18;s20;s24;s26;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.415141 0.000000 3.214495 5.566395 0.000000 5.566103 3.220420 3.216007 0.000000 4.984382 7.939066 7.887119 9.023028 0.000000 6.532379 9.703728 9.439581 10.722334 2.752161 0.000000 6.796156 9.513550 9.648640 10.743406 2.777340 4.709855 0.000000 6.773696 9.625179 9.170137 10.370340 4.766891 2.722267 7.239519 0.000000 7.221073 9.141271 9.516084 10.316530 4.807375 7.275099 2.791016 9.569730 0.000000 5.715931 3.863905 6.801105 6.115338 4.814992 6.215186 6.704468 6.417241 7.297021 0.000000 6.145454 3.323046 6.897802 5.851606 5.578902 7.671703 6.640468 8.407937 6.307299 2.327150 0.000000 3.071115 5.316681 5.321933 6.148795 2.875430 4.933792 4.913087 5.702985 5.615490 3.131406 3.739819 0.000000 3.514361 6.158487 5.978167 6.970893 2.480721 3.771883 5.092246 4.251176 6.437818 3.384534 4.710992 1.454584 0.000000 3.764782 5.982714 6.142451 6.973555 2.501209 5.093730 3.787422 6.461059 4.214950 3.827723 3.781214 1.401277 2.474160 0.000000 2.779978 4.113093 4.120548 4.649205 4.374520 6.284439 6.277687 6.624999 6.541182 3.091727 3.453985 1.499600 2.547583 2.522412 0.000000 4.464310 7.420191 7.243709 8.374208 1.410359 2.457277 4.187692 3.678027 6.068032 4.252154 5.523027 2.477788 1.424430 2.842422 3.845048 0.000000 4.683856 7.301412 7.404556 8.404136 1.430703 4.182412 2.442206 6.071488 3.657377 4.624788 4.783970 2.471375 2.855780 1.452561 3.855067 2.444611 0.000000 3.766351 6.110863 5.779477 6.709997 3.744661 4.236702 6.455062 3.748603 7.854011 3.581384 5.336931 2.541212 1.422358 3.799906 2.985572 2.429139 4.275743 0.000000 4.096729 2.782242 4.625123 4.109533 5.264744 7.152446 7.021666 7.386515 7.048977 2.394029 2.451711 2.540212 3.501168 3.340517 1.421250 4.765713 4.675900 3.765018 0.000000 4.238659 5.777199 6.128189 6.734456 3.794976 6.485574 4.258841 7.912975 3.667038 4.442462 3.567864 2.519183 3.837935 1.455474 2.977511 4.295050 2.470154 5.057865 3.495196 0.000000 5.407948 8.451022 8.168826 9.376030 2.374930 1.392791 4.944088 2.392876 7.180910 5.111777 6.690832 3.795261 2.491258 4.249502 5.037912 1.408962 3.694478 2.844118 5.910843 5.699821 0.000000 5.722645 8.223063 8.409385 9.396465 2.386057 4.926194 1.391793 7.149360 2.421399 5.692311 5.453017 3.756888 4.236647 2.499851 5.021311 3.676761 1.382837 5.654543 5.742032 2.868136 4.759644 0.000000 1.803790 4.611492 2.791398 4.103516 5.226215 6.986265 7.105144 7.112522 7.272602 4.399952 4.691145 2.537058 3.348162 3.465915 1.416812 4.635605 4.746805 3.508797 2.436561 3.755322 5.722657 5.863051 0.000000 4.821575 7.300273 6.872636 7.893079 4.201647 3.723107 6.977219 2.478690 8.747178 4.543640 6.521309 3.814266 2.457563 4.930238 4.388070 2.793219 5.091368 1.402689 5.109974 6.285219 2.457333 6.414164 4.824274 0.000000 5.552690 8.392162 7.996208 9.154599 3.681821 2.426271 6.343149 1.391883 8.466698 5.232122 7.128210 4.313569 2.860457 5.122401 5.250571 2.429059 4.871572 2.454456 6.048360 6.566194 1.420849 6.053403 5.792908 1.419933 0.000000 5.342117 6.868998 7.280663 7.902412 4.247403 6.997751 3.760857 8.773206 2.414993 5.522614 4.386632 3.763628 4.940301 2.467551 4.351629 5.095240 2.817049 6.256520 4.794044 1.374338 6.444987 2.502070 5.062972 7.393608 7.487051 0.000000 6.075549 8.089896 8.419728 9.235906 3.767448 6.393883 2.441971 8.520985 1.276544 6.149560 5.325974 4.338950 5.192671 2.938493 5.294832 4.929831 2.486582 6.602234 5.858145 2.509239 6.129636 1.482509 6.066438 7.542115 7.353468 1.479773 0.000000 4.611845 1.803403 4.098219 2.789400 6.640906 8.460083 8.356902 8.450307 8.151157 3.421191 3.207101 3.836428 4.745951 4.631592 2.459361 6.082787 6.021498 4.757391 1.412747 4.554137 7.170837 7.041021 2.808291 6.057025 7.153046 5.799116 7.010275 0.000000 2.788349 4.106793 1.794940 2.790022 6.616230 8.324751 8.432103 8.216290 8.350251 5.043059 5.136487 3.843455 4.641814 4.730576 2.470161 5.987572 6.083038 4.564713 2.830220 4.764368 7.021839 7.145651 1.414179 5.823869 6.943543 6.029649 7.190798 2.442149 0.000000 4.107440 2.790909 2.786911 1.794182 7.229130 8.987385 8.995242 8.829704 8.754624 4.644571 4.527773 4.354681 5.220282 5.212531 2.855086 6.608755 6.630237 5.101259 2.456444 5.108303 7.662294 7.666622 2.446807 6.375672 7.554005 6.360336 7.615734 1.412679 1.416426 0.000000 5.306466 3.064480 6.132913 5.314841 5.077901 6.960845 6.633714 7.412329 6.706315 1.394359 1.245893 2.932698 3.751413 3.406613 2.531347 4.742424 4.499023 4.190152 1.509152 3.587007 5.850855 5.443209 3.820307 5.390357 6.123750 4.684359 5.581780 2.531754 4.338329 3.835102 0.000000 3.583024 5.340997 5.004188 5.736682 4.646742 5.329422 7.258079 4.637508 8.367613 3.457936 5.148685 2.785225 2.177858 4.174237 2.634781 3.425119 4.943255 1.092944 3.243158 5.227862 3.936938 6.320624 2.975307 2.163784 3.441185 6.530561 7.093932 3.986811 3.780747 4.221841 3.928334 0.000000 4.069363 4.954008 5.397037 5.761442 4.686787 7.280466 5.353060 8.429703 4.557364 4.370084 3.243737 2.760485 4.206092 2.197366 2.619723 4.951891 3.462436 5.223236 2.921086 1.094221 6.355235 3.962229 3.255714 6.555426 7.048606 2.145512 3.499336 3.737699 4.013438 4.225434 3.272922 5.162384 0.000000 5.374481 7.545326 7.039193 7.974935 5.297850 4.600582 8.072751 2.734537 9.817689 5.092098 7.179535 4.706146 3.449043 5.913944 5.032510 3.889747 6.167003 2.169075 5.635770 7.216824 3.446521 7.500871 5.320539 1.096549 2.177238 8.381198 8.600398 6.395086 6.124483 6.619003 5.994194 2.491636 7.385324 0.000000 5.982816 7.052065 7.569352 8.023908 5.340913 8.090003 4.619800 9.850669 2.632347 6.218755 4.733800 4.672500 5.937355 3.470835 5.019695 6.174486 3.911028 7.204297 5.305481 2.158599 7.533593 3.478355 5.621255 8.394768 8.550975 1.094893 2.186772 6.121388 6.402951 6.635995 5.219786 7.381122 2.498196 9.353782 0.000000 6.578449 9.773893 9.580080 10.864475 2.244302 0.991442 3.779908 3.704547 6.424591 6.302407 7.491068 4.848094 3.915260 4.732098 6.292897 2.494691 3.613973 4.673683 7.169794 6.036168 1.960439 4.147135 7.047280 4.416917 3.250748 6.379973 5.629270 8.527149 8.429128 9.092720 6.912070 5.751492 6.925682 5.381408 7.457884 0.000000 6.758408 9.682859 9.726547 10.899889 2.284800 3.789362 0.991318 6.393518 3.771697 6.616986 6.894196 4.858828 4.750045 3.951097 6.312105 3.642899 2.501818 6.027452 7.114507 4.719181 4.180248 1.966343 7.141230 6.374876 5.599203 4.466728 3.288511 8.488597 8.515876 9.120414 6.737503 6.924651 5.795961 7.458872 5.413604 2.832583 0.000000 7.030688 9.686047 9.168438 10.310632 5.599832 3.708064 8.157312 0.990020 10.404915 6.681011 8.784695 6.171822 4.725593 7.076953 6.914197 4.401369 6.838729 3.939029 7.613497 8.510210 3.239402 7.984764 7.309788 2.546637 1.976163 9.460375 9.314666 8.558938 8.294164 8.873250 7.719005 4.656755 8.930493 2.379151 10.520260 4.685760 7.336209 0.000000 6.599187 4.418098 7.771211 6.956397 5.023697 6.345983 6.680362 6.709311 7.294092 0.997174 2.420841 3.821555 4.011039 4.271812 3.982925 4.619759 4.857294 4.309848 3.266739 4.838237 5.396325 5.778900 5.336795 5.114038 5.613983 5.742882 6.234558 4.252186 6.000126 5.546094 1.968771 4.329073 4.878323 5.684053 6.418807 6.379333 6.599664 7.024252 0.000000 C20H8Cl4O7 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 0 0 0 0 0 494.0217999999998 AuxInfo=1/0/N:18,20,24,26,13,14,25,27,12,15,19,23,28,29,30,21,22,16,17,31,1,2,3,4,8,9,6,7,10,11,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,30.1/rA:39ClClClClOOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;;s12;s12;s12;s5s13;s5s14;s13;s15;s14;s6s16;s7s17;s1s15;s18;s8s21s24;s20;s9s22s26;s2s19;s3s23;s4s28s29;s10s11s19;s18;s20;s24;s26;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1519146 0.0827714 0.0719512 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= 23871 NPrTT= 120966 LenC2= 18776 LenP2D= 56517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 2.20D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 336 336 336 337 337 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -3131.25027453742 -3128.60958485910 2.640689678322 -3130.64340973604 -2.033824876939 -3129.19978566973 1.443624066308 -3131.73524861493 -2.535462945201 -3131.71534829512 0.019900319805 -3131.74435317024 -0.029004875118 -3131.76936730983 -0.025014139589 -3131.76964575450 -0.000278444671 -3131.76977828536 -0.000132530858 -3131.76978289677 -0.000004611409 -3131.76978907889 -0.000006182117 -3131.77006560283 -0.000276523944 -3131.76987147680 0.000194126033 -3131.77008438961 -0.000212912818 -3131.77007267775 0.000011711860 -3131.77007575553 -0.000003077773 -3131.77008891599 -0.000013160465 -3131.77008918420 -0.000000268208 -3131.77008918542 -0.000000001222 -3131.77008918556 -0.000000000139 -3131.77008918566 -0.000000000104 -3131.77008919 22 3.120853494994e+03 -1.492948576043e+04 4.907163846360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 407992 IEndB= 407992 NGot= 402653184 MDV= 402390355 LenX= 402390355 LenY= 402261750 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652432 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= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.92D-14 1.00D-09 XBig12= 3.47D+03 4.26D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.92D-14 1.00D-09 XBig12= 9.27D+02 4.28D+00. 117 vectors produced by pass 2 Test12= 2.92D-14 1.00D-09 XBig12= 4.68D+00 1.91D-01. 117 vectors produced by pass 3 Test12= 2.92D-14 1.00D-09 XBig12= 1.05D-02 6.43D-03. 114 vectors produced by pass 4 Test12= 2.92D-14 1.00D-09 XBig12= 6.27D-06 1.60D-04. 49 vectors produced by pass 5 Test12= 2.92D-14 1.00D-09 XBig12= 8.13D-10 2.66D-06. 3 vectors produced by pass 6 Test12= 2.92D-14 1.00D-09 XBig12= 1.94D-13 5.99D-08. 3 vectors produced by pass 7 Test12= 2.92D-14 1.00D-09 XBig12= 1.14D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 637 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 335.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.038 23.775 412.158 -7.035 -21.774 215.647 755.984 201.8231354 .780 -52.949 -133.350 422.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11903.800S 2018-04-10T20:33:45.000+02:00 -100.74926 -100.74885 -100.74666 -100.74641 -18.86311 -18.84559 -18.82752 -18.82046 -18.81032 -18.80438 -18.74250 -10.07955 -10.02858 -10.02811 -10.02574 -10.02372 -10.01097 -10.00865 -10.00267 -9.99979 -9.99180 -9.99060 -9.98522 -9.98417 -9.97707 -9.96647 -9.96090 -9.94425 -9.94341 -9.93791 -9.92588 -9.22806 -9.22763 -9.22547 -9.22522 -7.05464 -7.05424 -7.05192 -7.05156 -7.04000 -7.03953 -7.03891 -7.03849 -7.03732 -7.03721 -7.03655 -7.03627 -1.05355 -1.04350 -1.01328 -0.99646 -0.98984 -0.97457 -0.93072 -0.89606 -0.85208 -0.84176 -0.82276 -0.81350 -0.80562 -0.79504 -0.76105 -0.73317 -0.73060 -0.71018 -0.70296 -0.69398 -0.65226 -0.63630 -0.62906 -0.60887 -0.58562 -0.58041 -0.57389 -0.56096 -0.53985 -0.52846 -0.51980 -0.50878 -0.50625 -0.49670 -0.47307 -0.46516 -0.46180 -0.44836 -0.44418 -0.44302 -0.43903 -0.43725 -0.42699 -0.42561 -0.42168 -0.41314 -0.40358 -0.40052 -0.39497 -0.38827 -0.37351 -0.37139 -0.36895 -0.36120 -0.35282 -0.34934 -0.34646 -0.34106 -0.33943 -0.33678 -0.32948 -0.32523 -0.32276 -0.32237 -0.32035 -0.31812 -0.31356 -0.31098 -0.30674 -0.30102 -0.28637 -0.27490 -0.26267 -0.25982 -0.25618 -0.24502 -0.21378 -0.19753 -0.19338 -0.13799 -0.11385 -0.10556 -0.10137 -0.08402 -0.06657 -0.05551 -0.05147 -0.04151 -0.03262 -0.01731 -0.01238 -0.00070 0.00617 0.01132 0.03326 0.04516 0.05017 0.07626 0.07884 0.09694 0.10024 0.10826 0.11027 0.12082 0.12230 0.13127 0.14334 0.14492 0.15464 0.16002 0.16781 0.18085 0.18595 0.19196 0.19535 0.20303 0.20639 0.21683 0.21988 0.22238 0.22877 0.23131 0.23656 0.24820 0.24972 0.25918 0.26480 0.26763 0.27154 0.28068 0.29022 0.29101 0.29583 0.29889 0.30609 0.30937 0.32161 0.32592 0.32903 0.33057 0.33282 0.34212 0.34427 0.34638 0.34976 0.35135 0.36052 0.36557 0.37014 0.37288 0.37475 0.38195 0.38623 0.39011 0.39448 0.40050 0.40563 0.40891 0.41435 0.42841 0.43583 0.43968 0.44840 0.45321 0.46046 0.46851 0.47995 0.48440 0.48934 0.49215 0.49790 0.50560 0.50816 0.51999 0.52943 0.53129 0.53561 0.54429 0.54957 0.55148 0.56600 0.57029 0.57689 0.58928 0.59341 0.60478 0.61909 0.62575 0.62890 0.63211 0.64225 0.64785 0.64821 0.65717 0.66257 0.66837 0.67897 0.68283 0.68883 0.69885 0.70471 0.71149 0.72628 0.73962 0.74516 0.75154 0.75331 0.76448 0.76798 0.77973 0.78949 0.79773 0.80364 0.81346 0.81762 0.83767 0.83850 0.84521 0.85507 0.86723 0.87433 0.90233 0.90947 0.91585 0.92603 0.93488 0.93953 0.94396 0.96056 0.97173 0.98301 0.99409 1.00076 1.00389 1.01003 1.02432 1.03515 1.05827 1.07523 1.08976 1.09707 1.11651 1.12406 1.13151 1.14203 1.15183 1.16813 1.17702 1.19422 1.21318 1.23106 1.24356 1.25441 1.29094 1.31788 1.43311 1.45135 1.60613 1.67827 1.69744 1.70738 1.72145 1.75378 1.79594 5.80375 5.81181 5.84222 5.84271 5.84942 5.86191 5.87144 5.87422 5.88089 5.89079 5.91971 5.97510 8.67039 8.82490 8.89788 8.94307 22.17463 22.36505 22.42244 22.46177 22.50627 22.51363 22.52850 22.54184 22.55447 22.56533 22.58470 22.63555 22.63697 22.66140 22.67575 22.68435 22.73468 22.75310 22.76746 22.79924 41.42556 41.48138 41.49746 41.50632 41.51256 41.51765 41.57084 217.56069 217.73731 217.81898 217.86124 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 35 36 37 38 39 Cl Cl Cl Cl O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H 0.052159 0.060199 0.073889 0.078387 -0.372007 -0.387075 -0.374154 -0.380695 -0.201390 -0.394006 -0.180139 0.245674 0.318011 0.282300 0.348039 0.067620 0.079012 -0.354205 0.409545 -0.312490 -0.001252 -0.031715 -0.361021 -0.394745 0.158863 -0.327078 0.021391 -0.363111 -0.102718 -0.153204 0.014408 0.247836 0.247014 0.230840 0.258586 0.372888 0.361731 0.367674 0.394939 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 25 26 27 28 29 30 31 Cl Cl Cl Cl O O O O O O O C C C C C C C C C C C C C C C C C C C C 0.052159 0.060199 0.073889 0.078387 -0.372007 -0.014187 -0.012423 -0.013021 -0.201390 0.000933 -0.180139 0.245674 0.318011 0.282300 0.348039 0.067620 0.079012 -0.106369 0.409545 -0.065476 -0.001252 -0.031715 -0.361021 -0.163905 0.158863 -0.068493 0.021391 -0.363111 -0.102718 -0.153204 0.014408 0.00000 -1.24848035e+00 -3.20011657e+00 8.31087499e-01 3.78038302e+02 2.37747999e+01 4.12157555e+02 -7.03493684e+00 -2.17735723e+01 2.15647264e+02 -4.9411 -4.6983 -2.2737 0.0013 0.0022 0.0024 17.6643 26.8625 29.0920 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5670 26.8469 29.0843 37.6535 49.0715 57.6677 65.4704 71.6419 84.3119 106.2275 107.5694 122.3999 146.5851 158.5499 169.9820 179.3980 202.9643 213.6187 216.8217 246.7663 250.7566 254.4167 276.4810 287.3578 292.6331 296.1019 309.1259 317.7438 323.7150 333.3338 338.0250 347.4659 356.0360 384.6298 408.9966 430.4113 444.7877 457.5754 479.1396 512.4924 520.8970 525.1058 530.2038 551.5736 566.7925 575.3811 586.6902 600.8889 607.0846 628.9071 635.6956 647.9210 662.0942 678.9456 704.5272 714.3122 722.8735 738.9517 764.1723 774.8013 782.2312 794.0462 830.3368 832.2143 849.8301 876.9218 916.6712 922.9381 974.8544 988.2336 1022.8747 1036.9331 1075.6380 1115.3857 1138.1654 1156.0347 1158.3143 1167.0665 1187.5333 1224.4926 1233.5579 1273.2341 1275.4985 1291.6974 1316.9407 1329.1530 1348.1761 1361.4296 1365.8634 1393.6852 1398.9490 1437.7852 1445.2809 1495.3904 1512.8084 1519.0012 1549.5686 1562.5029 1573.0085 1590.1272 1619.1679 1648.1858 1653.7350 3132.5232 3147.6819 3172.3440 3173.1627 3497.4031 3556.0267 3562.3278 3576.0082 13.5657 13.2160 11.2048 9.5121 7.4589 9.5768 6.3683 19.6422 18.9740 7.3752 9.7095 7.8531 9.4724 10.0274 11.4398 12.1589 31.8625 30.9858 14.8288 9.8875 5.8440 5.7440 4.9312 11.2692 6.7268 3.2152 9.9352 4.6064 24.6708 8.0422 1.5876 26.0407 11.9102 1.1753 1.1485 8.0661 6.4938 7.2048 7.3588 5.6945 6.7962 9.6418 5.5809 4.6673 6.4996 5.8319 3.8608 7.9127 5.8765 1.8984 7.6092 5.3594 6.9447 4.6159 8.7404 8.0378 5.5617 6.5083 3.7524 10.2352 8.6893 1.9958 1.9043 9.3434 10.7359 6.3906 1.3536 5.8303 1.3020 3.3996 5.1835 3.7052 3.9347 2.5089 1.9847 2.0793 1.7082 2.1176 1.9973 1.9090 3.4236 3.0607 3.0150 2.2272 2.3195 10.6023 7.3558 2.2168 3.8925 6.8658 4.8493 6.8366 6.3769 5.7925 5.5170 11.6115 10.4442 9.7474 8.7982 8.7039 6.3929 8.4194 10.1091 1.0895 1.0870 1.0948 1.0981 1.0639 1.0651 1.0650 1.0663 0.0025 0.0056 0.0056 0.0079 0.0106 0.0188 0.0161 0.0594 0.0795 0.0490 0.0662 0.0693 0.1199 0.1485 0.1947 0.2306 0.7733 0.8331 0.4107 0.3547 0.2165 0.2191 0.2221 0.5483 0.3394 0.1661 0.5594 0.2740 1.5232 0.5265 0.1069 1.8524 0.8895 0.1024 0.1132 0.8804 0.7569 0.8888 0.9954 0.8812 1.0865 1.5664 0.9244 0.8366 1.2302 1.1375 0.7830 1.6833 1.2761 0.4424 1.8117 1.3256 1.7937 1.2537 2.5561 2.4164 1.7123 2.0939 1.2910 3.6202 3.1326 0.7414 0.7736 3.8127 4.5683 2.8954 0.6701 2.9261 0.7290 1.9561 3.1954 2.3473 2.6822 1.8390 1.5148 1.6372 1.3504 1.6994 1.6595 1.6864 3.0694 2.9234 2.8900 2.1895 2.3702 11.0357 7.8772 2.4208 4.2785 7.8573 5.5915 8.3269 7.8481 7.6317 7.4391 15.7853 14.7757 14.0210 12.8265 12.9666 9.8749 13.4755 16.2890 6.2991 6.3452 6.4917 6.5143 7.6675 7.9355 7.9625 8.0337 0.6384 0.4463 0.5014 1.1907 0.1180 0.2873 0.0511 0.2018 0.2652 5.0926 0.5062 0.1192 1.6300 0.6809 0.8701 2.2692 0.0567 0.0807 0.7340 0.2842 0.7082 0.6252 2.0610 3.5475 19.0505 2.3481 9.6522 7.8040 0.3001 2.5082 1.2300 0.2696 2.6424 43.9959 327.2153 7.7117 5.8840 19.1541 0.7208 11.8305 7.0894 9.3822 3.0799 14.9401 46.6034 7.9360 0.9720 27.7217 12.8534 161.7114 21.4361 10.3627 8.3870 38.7386 1.0502 6.2570 1.5646 1.6697 11.1252 3.3033 1.5003 25.3174 38.6442 2.0369 4.4283 14.6786 1.3330 63.1212 0.5099 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