Gaussian 09 GINC-KIMIK2034 CBGUSER 000223154 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.3546999999998 0 1 AuxInfo=1/0/N:22,23,17,18,20,19,21,11,12,13,15,14,16,9,10,5,6,7,8,4,3,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:43SSCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2;s5;s6;s4;s4;s9;s10;s7;s8;s7;s8;s11s12;s13;s14;s15;s16;s18s20;s19s21;s3;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9721.inp" -scrdir="/scratch/" chk=000223154.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223154 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 32 32 12 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 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 3 5 3 6 4 24 9 10 7 25 26 8 27 28 13 15 14 16 11 29 12 30 17 31 17 32 18 33 19 34 20 35 21 36 37 22 38 23 39 22 40 23 41 42 43 1.8203 1.8258 1.8203 1.8258 1.4876 1.1142 1.4051 1.4052 1.493 1.1057 1.1081 1.493 1.1081 1.1057 1.4046 1.4045 1.4045 1.4046 1.3976 1.0883 1.3962 1.0928 1.3977 1.0888 1.3992 1.0892 1.397 1.0889 1.3971 1.0888 1.3971 1.0888 1.397 1.0889 1.0882 1.3986 1.0888 1.3985 1.0888 1.3985 1.0888 1.3986 1.0888 1.0879 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 3 1 1 1 2 2 4 3 3 9 1 1 1 7 7 25 2 2 2 8 8 27 5 5 13 6 6 14 4 4 11 4 4 12 9 9 17 10 10 17 7 7 18 8 8 19 7 7 20 8 8 21 11 11 12 13 13 22 14 14 23 15 15 22 16 16 23 18 18 20 19 19 21 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 6 2 4 24 4 24 24 9 10 10 7 25 26 25 26 26 8 27 28 27 28 28 13 15 15 14 16 16 11 29 29 12 30 30 17 31 31 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 12 37 37 22 38 38 23 39 39 22 40 40 23 41 41 20 42 42 21 43 43 102.0562 102.0563 101.1069 111.2885 109.9707 111.2885 109.9706 112.6327 119.4566 121.1284 119.415 104.1788 110.5035 110.4059 112.4948 112.5333 106.7813 104.1788 110.4061 110.5035 112.5332 112.4948 106.7812 120.182 120.2042 119.6138 120.2042 120.182 119.6138 120.2063 120.2634 119.5303 120.0929 119.9873 119.9198 120.178 119.8182 120.0038 120.3167 119.7605 119.9228 120.0385 120.0531 119.9067 120.0346 120.101 119.8624 120.0347 120.1009 119.8624 120.0385 120.0531 119.9068 119.7912 120.1328 120.0759 120.2386 119.8086 119.9527 120.2404 119.7987 119.9607 120.2404 119.7987 119.9608 120.2386 119.8085 119.9526 119.8334 120.0815 120.0849 119.8333 120.085 120.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 5 5 5 3 3 3 6 6 6 3 3 3 1 1 2 2 24 24 3 3 10 10 3 3 9 9 1 1 25 25 26 26 2 2 27 27 28 28 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 4 4 29 29 4 4 30 30 9 9 31 31 10 10 32 32 7 7 33 33 8 8 34 34 7 7 35 35 8 8 36 36 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 3 3 3 5 5 5 3 3 3 6 6 6 4 4 4 4 4 4 9 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 2 4 24 7 25 26 1 4 24 8 27 28 9 10 9 10 9 10 11 29 11 29 12 30 12 30 13 15 13 15 13 15 14 16 14 16 14 16 18 33 18 33 20 35 20 35 19 34 19 34 21 36 21 36 17 31 17 31 17 32 17 32 12 37 12 37 11 37 11 37 22 38 22 38 23 39 23 39 22 40 22 40 23 41 23 41 20 42 20 42 21 43 21 43 18 42 18 42 19 43 19 43 177.7094 59.4421 -66.0804 -175.1954 63.7545 -54.1502 -177.7079 -59.4407 66.0818 175.1953 54.1501 -63.7545 -124.0279 55.9721 124.027 -55.9729 -0.0004 179.9996 180.0 0.0 -0.0001 180.0 -180.0 0.0 0.0001 -179.9999 91.7498 -88.2187 -148.5381 31.4935 -27.8653 152.1663 88.218 -91.7504 -152.1669 27.8648 -31.4943 148.5374 179.7562 -0.7095 -0.2751 179.2591 -179.7751 0.7359 0.2563 -179.2327 179.7752 -0.7359 -0.2563 179.2327 -179.7563 0.7095 0.2752 -179.2591 0.0001 -180.0 -180.0 0.0 -0.0001 180.0 180.0 0.0 -0.0001 180.0 -180.0 0.0001 0.0 180.0 180.0 -0.0001 0.072 179.9187 -179.463 0.3838 0.0341 179.876 -179.4561 0.3859 -0.0341 -179.876 179.4561 -0.3859 -0.072 -179.9188 179.4629 -0.3839 0.1513 179.9729 -179.6953 0.1263 0.1703 179.9918 -179.6714 0.1501 -0.1703 -179.9918 179.6714 -0.1502 -0.1513 -179.9729 179.6953 -0.1263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 258 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 43 43 43 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= 17391 NPrTT= 86446 LenC2= 14178 LenP2D= 42451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.45D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00230 0.00586 0.00640 0.00782 0.00901 0.00942 0.01557 0.01572 0.01583 0.02033 0.02040 0.02045 0.02068 0.02076 0.02080 0.02081 0.02082 0.02099 0.02103 0.02103 0.02108 0.02109 0.02109 0.02113 0.02115 0.02117 0.02118 0.02119 0.02120 0.02120 0.02123 0.02126 0.02204 0.05096 0.06368 0.06392 0.06519 0.07069 0.07519 0.08819 0.10212 0.11351 0.13842 0.13907 0.15360 0.15910 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16007 0.16010 0.16016 0.16018 0.16223 0.16988 0.19803 0.20970 0.22000 0.22001 0.22008 0.22014 0.22033 0.22051 0.22102 0.23457 0.23478 0.23664 0.23921 0.24184 0.24581 0.25000 0.25163 0.25531 0.25908 0.29963 0.32243 0.32760 0.32822 0.33010 0.33061 0.33126 0.33512 0.33718 0.34524 0.34909 0.34944 0.34948 0.34949 0.34952 0.34952 0.34956 0.34956 0.34972 0.34998 0.35032 0.35056 0.35060 0.35228 0.41500 0.41510 0.41564 0.41667 0.41689 0.41754 0.45063 0.45093 0.45124 0.45398 0.45417 0.45859 0.45909 0.45931 0.46087 0.46112 0.46188 0.47761 RFO step: Lambda=-3.22189010D-09. 1 2 0.00043282 0.00000015 0.00000005 0.00000000 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 R43 R44 R45 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D101 D102 3.60985 3.63010 3.60985 3.63010 2.85535 2.08681 2.68035 2.68427 2.85251 2.08422 2.08302 2.85251 2.08302 2.08422 2.68212 2.68158 2.68158 2.68212 2.67476 2.07394 2.66412 2.06999 2.66901 2.07080 2.67905 2.07111 2.66890 2.07236 2.66948 2.07250 2.66948 2.07250 2.66890 2.07236 2.07066 2.67336 2.07078 2.67273 2.07074 2.67273 2.07074 2.67336 2.07078 2.07077 2.07077 1.71245 1.71245 1.80557 1.98163 1.87293 1.98163 1.87293 1.93980 2.09136 2.11543 2.07640 1.90402 1.86624 1.86320 1.95321 1.95710 1.91556 1.90402 1.86321 1.86624 1.95710 1.95321 1.91556 2.10313 2.10638 2.07364 2.10638 2.10313 2.07363 2.10572 2.08762 2.08985 2.10173 2.07318 2.10827 2.09434 2.09200 2.09684 2.09989 2.09150 2.09180 2.10554 2.08280 2.09483 2.10590 2.08424 2.09305 2.10590 2.08424 2.09305 2.10554 2.08281 2.09483 2.08829 2.09750 2.09739 2.09651 2.09200 2.09468 2.09617 2.09201 2.09501 2.09617 2.09201 2.09501 2.09651 2.09200 2.09468 2.08861 2.09734 2.09724 2.08861 2.09724 2.09734 -3.06416 1.06334 -1.08727 -3.10331 1.06443 -0.98500 3.06404 -1.06346 1.08715 3.10317 0.98486 -1.06457 -2.11350 1.02809 2.11352 -1.02808 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 1.54520 -1.58632 -2.67640 0.47527 -0.51499 2.63668 1.58630 -1.54521 -2.63669 0.51498 -0.47528 2.67639 -3.13710 0.00097 -0.00540 3.13267 3.13722 -0.00033 0.00554 -3.13202 -3.13723 0.00033 -0.00554 3.13202 3.13710 -0.00097 0.00540 -3.13267 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00221 -3.13906 -3.13583 0.00608 0.00250 -3.13945 -3.13504 0.00620 -0.00250 3.13945 3.13504 -0.00620 -0.00221 3.13906 3.13583 -0.00608 0.00092 -3.14098 -3.14099 0.00028 0.00078 -3.14113 -3.14045 0.00083 -0.00078 3.14113 3.14045 -0.00083 -0.00092 3.14098 3.14099 -0.00028 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00042 0.00040 0.00039 0.00038 -0.00037 -0.00039 -0.00037 -0.00038 -0.00040 -0.00041 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00003 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 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-0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00005 -0.00006 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00006 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 -0.00028 -0.00035 0.00015 0.00011 0.00014 0.00042 0.00037 0.00044 0.00003 0.00004 0.00007 -0.00004 -0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00035 0.00037 0.00037 0.00033 0.00034 -0.00034 -0.00033 -0.00033 -0.00032 -0.00037 -0.00036 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.60985 3.63005 3.60985 3.63005 2.85530 2.08681 2.68036 2.68427 2.85249 2.08422 2.08302 2.85249 2.08302 2.08422 2.68212 2.68159 2.68159 2.68212 2.67476 2.07394 2.66412 2.06999 2.66900 2.07080 2.67905 2.07111 2.66891 2.07236 2.66947 2.07250 2.66947 2.07250 2.66891 2.07236 2.07066 2.67336 2.07078 2.67273 2.07074 2.67273 2.07074 2.67336 2.07078 2.07077 2.07077 1.71245 1.71245 1.80553 1.98162 1.87294 1.98161 1.87293 1.93987 2.09137 2.11543 2.07639 1.90404 1.86624 1.86322 1.95324 1.95708 1.91553 1.90404 1.86322 1.86624 1.95708 1.95324 1.91553 2.10312 2.10640 2.07363 2.10640 2.10312 2.07363 2.10573 2.08761 2.08985 2.10174 2.07318 2.10826 2.09434 2.09200 2.09684 2.09989 2.09150 2.09179 2.10555 2.08280 2.09482 2.10590 2.08424 2.09304 2.10590 2.08424 2.09304 2.10555 2.08280 2.09482 2.08829 2.09750 2.09739 2.09651 2.09200 2.09468 2.09617 2.09201 2.09501 2.09617 2.09201 2.09501 2.09651 2.09200 2.09468 2.08860 2.09734 2.09724 2.08860 2.09724 2.09734 -3.06449 1.06306 -1.08762 -3.10316 1.06454 -0.98486 3.06446 -1.06309 1.08759 3.10320 0.98490 -1.06450 -2.11354 1.02805 2.11355 -1.02804 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 1.54554 -1.58597 -2.67603 0.47564 -0.51466 2.63702 1.58596 -1.54555 -2.63702 0.51465 -0.47565 2.67603 -3.13710 0.00096 -0.00540 3.13266 3.13722 -0.00034 0.00554 -3.13202 -3.13722 0.00034 -0.00554 3.13202 3.13710 -0.00096 0.00540 -3.13266 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00221 -3.13906 -3.13583 0.00609 0.00249 -3.13945 -3.13505 0.00620 -0.00249 3.13945 3.13505 -0.00620 -0.00221 3.13906 3.13583 -0.00609 0.00093 -3.14098 -3.14098 0.00029 0.00079 -3.14112 -3.14046 0.00082 -0.00079 3.14112 3.14046 -0.00082 -0.00093 3.14098 3.14098 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000002 0.001573 0.000433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.489542e-09 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 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 3 5 3 6 4 24 9 10 7 25 26 8 27 28 13 15 14 16 11 29 12 30 17 31 17 32 18 33 19 34 20 35 21 36 37 22 38 23 39 22 40 23 41 42 43 1.9103 1.921 1.9103 1.921 1.511 1.1043 1.4184 1.4205 1.5095 1.1029 1.1023 1.5095 1.1023 1.1029 1.4193 1.419 1.419 1.4193 1.4154 1.0975 1.4098 1.0954 1.4124 1.0958 1.4177 1.096 1.4123 1.0966 1.4126 1.0967 1.4126 1.0967 1.4123 1.0966 1.0957 1.4147 1.0958 1.4143 1.0958 1.4143 1.0958 1.4147 1.0958 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 3 1 1 1 2 2 4 3 3 9 1 1 1 7 7 25 2 2 2 8 8 27 5 5 13 6 6 14 4 4 11 4 4 12 9 9 17 10 10 17 7 7 18 8 8 19 7 7 20 8 8 21 11 11 12 13 13 22 14 14 23 15 15 22 16 16 23 18 18 20 19 19 21 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 6 2 4 24 4 24 24 9 10 10 7 25 26 25 26 26 8 27 28 27 28 28 13 15 15 14 16 16 11 29 29 12 30 30 17 31 31 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 12 37 37 22 38 38 23 39 39 22 40 40 23 41 41 20 42 42 21 43 43 98.1164 98.1163 103.4517 113.5391 107.3112 113.5391 107.3113 111.1424 119.8261 121.205 118.9689 109.0925 106.9277 106.7536 111.9107 112.1336 109.7537 109.0925 106.7538 106.9276 112.1335 111.9108 109.7536 120.5005 120.6865 118.8105 120.6866 120.5005 118.8105 120.6488 119.6116 119.7396 120.4203 118.7847 120.7949 119.997 119.863 120.14 120.3147 119.8341 119.8511 120.6388 119.3359 120.025 120.659 119.4179 119.9227 120.659 119.4179 119.9227 120.6388 119.3359 120.0249 119.6503 120.1778 120.1719 120.1212 119.8627 120.0161 120.1015 119.8631 120.0354 120.1015 119.8631 120.0354 120.1212 119.8627 120.0161 119.6683 120.1686 120.1631 119.6683 120.1631 120.1686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 5 5 5 3 3 3 6 6 6 3 3 3 1 1 2 2 24 24 3 3 10 10 3 3 9 9 1 1 25 25 26 26 2 2 27 27 28 28 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 4 4 29 29 4 4 30 30 9 9 31 31 10 10 32 32 7 7 33 33 8 8 34 34 7 7 35 35 8 8 36 36 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 3 3 3 5 5 5 3 3 3 6 6 6 4 4 4 4 4 4 9 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 2 4 24 7 25 26 1 4 24 8 27 28 9 10 9 10 9 10 11 29 11 29 12 30 12 30 13 15 13 15 13 15 14 16 14 16 14 16 18 33 18 33 20 35 20 35 19 34 19 34 21 36 21 36 17 31 17 31 17 32 17 32 12 37 12 37 11 37 11 37 22 38 22 38 23 39 23 39 22 40 22 40 23 41 23 41 20 42 20 42 21 43 21 43 18 42 18 42 19 43 19 -175.5632 60.925 -62.2958 -177.8067 60.9874 -56.4362 175.5567 -60.9315 62.2894 177.7987 56.4281 -60.9955 -121.0946 58.9053 121.0955 -58.9046 0.0004 -179.9996 179.9999 0.0 0.0 -180.0 -179.9999 0.0001 0.0 -179.9999 88.5335 -90.8892 -153.3462 27.231 -29.5066 151.0706 90.8885 -88.5342 -151.0711 29.5061 -27.2316 153.3456 -179.7426 0.0555 -0.3091 179.4889 179.7497 -0.019 0.3174 -179.4514 -179.7498 0.0189 -0.3174 179.4513 179.7426 -0.0555 0.3091 -179.489 0.0 180.0 180.0 0.0 0.0 -180.0 179.9999 0.0 0.0 180.0 -180.0 0.0 0.0 -180.0 180.0 0.0 0.1267 -179.8547 -179.67 0.3486 0.1431 -179.8774 -179.6244 0.3551 -0.1432 179.8774 179.6244 -0.355 -0.1267 179.8547 179.6701 -0.3485 0.0529 -179.9651 -179.9658 0.0163 0.0447 -179.9732 -179.9347 0.0473 -0.0447 179.9733 179.9347 -0.0473 -0.0529 179.9651 179.9657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 316.3546999999998 AuxInfo=1/0/N:22,23,17,18,20,19,21,11,12,13,15,14,16,9,10,5,6,7,8,4,3,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:43SSCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2;s5;s6;s4;s4;s9;s10;s7;s8;s7;s8;s11s12;s13;s14;s15;s16;s18s20;s19s21;s3;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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12.006301 3.918878 11.585477 8.083922 1.095810 13.186657 3.440043 12.803878 2.180162 13.560651 7.625472 5.559663 4.804760 9.806985 10.153325 8.250650 6.741440 8.952710 7.583347 2.506697 11.861512 5.015583 11.091814 8.655783 0.000000 8.416971 5.599341 7.214140 7.952279 9.915280 4.720544 11.103801 3.450424 8.465906 8.467250 9.399375 9.396061 11.997466 2.176649 11.516469 3.919293 9.833926 13.169359 1.095789 12.732600 3.440207 13.514242 2.180050 7.142925 9.730389 10.170577 5.555343 4.796433 8.338776 8.331072 9.952224 9.950821 11.877920 2.505340 11.000323 5.015923 10.673118 13.910450 0.000000 5.599348 8.416955 7.214071 7.952209 4.720543 9.915144 3.450424 11.103738 8.465753 8.467263 9.399228 9.396064 3.919293 11.516413 2.176649 11.997455 9.833853 3.440207 12.732597 1.095789 13.169395 2.180050 13.514282 7.142787 4.796428 5.555342 10.170403 9.730178 8.338558 8.331155 9.952027 9.950876 5.015924 11.000224 2.505339 11.877907 10.673045 4.347541 13.167241 0.000000 8.412495 5.567650 7.148247 7.188405 9.941102 4.718252 11.139065 3.450299 7.838806 6.981218 8.263235 7.451229 11.585431 3.918878 12.006299 2.176389 8.083593 12.803877 3.440043 13.186696 1.095810 13.560689 2.180162 7.625388 10.153184 9.806805 4.804755 5.559661 8.250447 6.741271 8.952391 7.583043 11.091729 5.015584 11.861511 2.506696 8.655417 13.260213 4.347541 13.910516 0.000000 6.339414 9.302928 8.081765 8.500672 5.450851 10.906558 3.941381 12.094697 9.110123 8.626603 9.785826 9.333465 3.443176 12.726795 3.442989 12.758556 9.892582 2.181796 13.915591 2.181435 13.944300 1.095806 14.491345 8.306510 5.953333 5.954903 10.984162 10.934847 9.258337 8.388630 10.406749 9.643314 4.349160 12.392498 4.348111 12.449458 10.584635 2.513549 14.485338 2.513431 14.534940 0.000000 9.302933 6.339414 8.081758 8.500604 10.906573 5.450851 12.094707 3.941381 9.110076 8.626464 9.785737 9.333287 12.758521 3.442990 12.726845 3.443176 9.892431 13.944265 2.181436 13.915634 2.181796 14.491347 1.095806 8.306545 10.934897 10.984147 5.954902 5.953334 9.258344 8.388471 10.406677 9.643092 12.449388 4.348112 12.392586 4.349160 10.584461 14.534877 2.513432 14.485408 2.513548 15.455682 0.000000 0.3903978 0.0928031 0.0806136 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= 265 265 265 266 266 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 86446 LenC2= 13833 LenP2D= 41292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.05D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 261 261 261 261 262 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1606.67775427194 -1606.79853116401 -0.120776892067 -1607.02913464990 -0.230603485898 -1607.03231369184 -0.003179041935 -1607.04823897991 -0.015925288071 -1607.04949531632 -0.001256336411 -1607.04952985678 -0.000034540458 -1607.04953743638 -0.000007579604 -1607.04916357383 0.000373862557 -1607.04916423591 -0.000000662081 -1607.04916412561 0.000000110294 -1607.04916475710 -0.000000631486 -1607.04916476539 -0.000000008295 -1607.04916476597 -0.000000000581 -1607.04916476607 -0.000000000096 -1607.04916476611 -0.000000000041 -1607.04916477 16 1.601780728305e+03 -7.782329444177e+03 2.569743750001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.70039415e-05 9.12913437e-01 -5.12183412e-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 40 41 42 43 16 16 6 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 1 1 1 1 1 1 1 1 1 1 1 1 -0.005182062 -0.029502440 0.017115404 0.005183678 -0.029502759 0.017114930 -0.000000396 0.009594487 -0.020107548 -0.000000429 0.005445375 -0.009245713 -0.008030609 0.017604610 -0.014084449 0.008029861 0.017605910 -0.014085215 -0.004953822 0.006964839 -0.006206648 0.004952820 0.006965305 -0.006206813 -0.000000088 -0.002530882 -0.003402709 0.000000248 -0.004250555 0.008700383 -0.000000234 0.009840522 -0.006796749 0.000000294 0.000338583 0.009898760 0.002506523 0.003731157 0.002202347 -0.001895920 -0.001997587 -0.003876011 0.001896513 -0.001997629 -0.003876764 -0.002507402 0.003731259 0.002202066 -0.000000396 0.011356873 0.000436332 -0.003532412 0.004126577 0.009446983 0.004503634 -0.009160626 -0.004157013 -0.004503309 -0.009160968 -0.004156776 0.003533269 0.004126478 0.009447422 -0.007853242 -0.004093008 0.004443022 0.007853000 -0.004092490 0.004442167 -0.000000022 0.003424129 0.005302054 0.000018002 -0.002752057 0.000831905 0.000293820 -0.002895466 0.002640301 -0.000293602 -0.002895709 0.002640301 -0.000017780 -0.002752045 0.000832486 -0.000000021 -0.003015783 -0.005343823 -0.000000004 -0.002407366 -0.000288407 -0.000000159 0.003522904 -0.003454227 0.000000038 0.001399369 0.004431265 0.002879948 0.004206579 0.000895746 -0.002282099 -0.001158274 -0.004483115 0.002281778 -0.001157981 -0.004482742 -0.002879983 0.004206351 0.000895858 -0.000000090 0.005118191 0.000979627 -0.001859037 0.001974399 0.004063259 0.002334398 -0.003843165 -0.001818645 -0.002334279 -0.003843247 -0.001818450 0.001859087 0.001974419 0.004063185 -0.004342986 -0.002124190 0.002433012 0.004343475 -0.002124090 0.002433001 0.029502759 0.006864673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1607.06986081297 -1607.06987811212 -0.000017299152 -1607.06987812678 -0.000000014665 -1607.06987815850 -0.000000031716 -1607.06987817256 -0.000000014058 -1607.06987817326 -0.000000000706 -1607.06987817324 0.000000000021 -1607.06987817328 -0.000000000035 -1607.06987817 8 1.600425823348e+03 -7.662290603502e+03 2.510548594506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.077128 -88.077127 -9.959649 -9.928351 -9.928351 -9.925507 -9.920481 -9.920478 -9.915531 -9.914626 -9.913867 -9.912854 -9.909886 -9.907415 -9.907414 -9.907193 -9.907193 -9.906978 -9.906978 -9.906769 -9.906769 -9.906354 -9.906353 -7.677380 -7.677367 -5.701232 -5.701232 -5.696543 -5.696538 -5.685635 -5.685633 -0.790907 -0.780529 -0.780266 -0.746118 -0.718628 -0.704887 -0.681521 -0.674709 -0.674709 -0.669700 -0.656880 -0.620122 -0.578146 -0.565964 -0.551987 -0.547000 -0.546979 -0.527017 -0.520319 -0.509331 -0.463540 -0.459695 -0.459083 -0.424267 -0.417672 -0.416091 -0.413554 -0.412376 -0.409018 -0.385090 -0.383453 -0.381171 -0.375583 -0.374364 -0.373552 -0.369316 -0.359568 -0.353605 -0.347422 -0.334173 -0.323335 -0.316695 -0.314051 -0.307130 -0.306027 -0.299259 -0.299054 -0.296282 -0.291366 -0.270571 -0.234619 -0.229906 -0.226978 -0.226697 -0.222984 -0.214773 -0.191022 -0.184259 -0.059360 -0.055834 -0.044825 -0.040955 -0.038074 -0.037747 -0.008427 0.016539 0.020709 0.054795 0.080138 0.087974 0.090360 0.096588 0.100033 0.105072 0.107051 0.121221 0.124511 0.128095 0.132414 0.132589 0.133596 0.135883 0.138641 0.145630 0.151580 0.152606 0.157246 0.160344 0.163609 0.163760 0.171593 0.182352 0.184730 0.193193 0.199052 0.215472 0.222339 0.229699 0.231147 0.238459 0.251587 0.253140 0.259704 0.262590 0.266243 0.278111 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0.10239 -0.30825 0.42998 -0.18911 0.45072 0.54271 0.49529 0.23494 -0.53955 0.15909 -0.39382 0.03118 0.57526 -0.47209 -0.46943 0.11178 1.29004 -1.31821 0.16244 -0.10829 0.15946 -0.48691 -0.40659 -0.69622 -2.60043 2.43171 -0.31321 0.05331 -0.13745 0.54914 0.16321 0.37297 -1.64024 -1.63983 -0.05848 0.02317 0.01984 0.01599 0.00735 -0.01301 0.03130 0.01592 0.01529 -0.04609 -0.06742 0.04461 -0.06273 -0.08418 0.05801 -0.01623 -0.00261 -0.00173 -0.01665 -0.03030 -0.02119 0.00726 0.03490 -0.02359 -0.03209 -0.03261 -0.02357 -0.01192 -0.02495 -0.02172 0.00373 0.00349 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74110 1.22726 0.97888 1.00757 1.07974 0.87482 1.78680 1.80359 1.80309 0.21330 0.21066 0.21071 0.54284 0.75877 0.75269 0.30225 0.75535 0.73273 0.74110 1.22726 0.97888 1.00757 1.07974 0.87482 1.78680 1.80359 1.80308 0.21330 0.21066 0.21071 0.54284 0.75880 0.75266 0.30225 0.75539 0.73269 1.17445 0.81398 0.68915 1.02860 0.78740 0.86469 0.91204 0.16957 0.15317 0.38416 1.17442 0.81398 0.75534 0.35240 0.77061 0.88620 0.92170 0.24257 -0.23440 -0.25904 1.17433 0.81409 0.71372 0.86993 0.82850 0.91978 0.89808 0.08624 0.25922 0.24008 1.17433 0.81409 0.71372 0.86993 0.82851 0.91980 0.89806 0.08624 0.25925 0.24005 1.17440 0.81401 0.75492 0.38841 0.86033 0.86333 0.85667 -0.09390 -0.06436 -0.04267 1.17440 0.81401 0.75492 0.38841 0.86034 0.86335 0.85664 -0.09392 -0.06441 -0.04259 1.17441 0.81406 0.75297 0.54668 0.76136 0.91843 0.92782 0.25149 0.09639 0.18615 1.17440 0.81402 0.75401 0.54915 0.74415 0.92902 0.93271 0.22217 0.04448 0.15103 1.17442 0.81415 0.75554 0.52021 0.75385 0.91879 0.93045 0.24746 0.04353 0.06490 1.17442 0.81415 0.75565 0.52906 0.75068 0.91787 0.93498 0.25149 -0.00825 0.10793 1.17441 0.81405 0.75413 0.54955 0.88689 0.87066 0.84808 0.09376 0.23162 0.15092 1.17441 0.81406 0.75421 0.54719 0.88781 0.85571 0.86210 0.10374 0.14484 0.23648 1.17441 0.81406 0.75421 0.54720 0.88780 0.85569 0.86213 0.10375 0.14484 0.23647 1.17441 0.81405 0.75413 0.54955 0.88690 0.87068 0.84805 0.09375 0.23161 0.15094 1.17443 0.81417 0.75557 0.53822 0.75067 0.93914 0.90969 0.24621 0.13650 -0.02443 1.17442 0.81415 0.75637 0.51577 0.88416 0.85808 0.86065 0.06506 0.10183 0.18976 1.17442 0.81415 0.75639 0.51537 0.88337 0.86949 0.84994 0.06268 0.18406 0.11043 1.17442 0.81415 0.75639 0.51537 0.88336 0.86947 0.84997 0.06269 0.18408 0.11040 1.17442 0.81415 0.75637 0.51577 0.88417 0.85810 0.86062 0.06504 0.10183 0.18978 1.17443 0.81418 0.75613 0.53113 0.89944 0.85402 0.84656 0.16669 0.09020 0.10425 1.17443 0.81418 0.75613 0.53113 0.89945 0.85404 0.84653 0.16668 0.09015 0.10431 0.50991 0.17672 0.51088 0.22888 0.50872 0.20987 0.50872 0.20987 0.51088 0.22888 0.51598 0.24925 0.51179 0.22129 0.51572 0.25576 0.51556 0.25621 0.51527 0.24645 0.51569 0.24884 0.51569 0.24884 0.51527 0.24645 0.51559 0.25431 0.51597 0.25768 0.51597 0.25749 0.51597 0.25749 0.51597 0.25768 0.51584 0.25521 0.51584 0.25521 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 40 41 42 43 S S C 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 H H H H H H H H H H H H 0.217849 0.217844 -0.977212 0.576235 -0.803976 -0.803973 0.488843 0.488840 -0.429759 -0.315135 -0.223331 -0.227981 -0.374065 -0.380562 -0.380564 -0.374065 -0.240162 -0.220260 -0.220313 -0.220313 -0.220259 -0.237034 -0.237034 0.313364 0.260245 0.281406 0.281403 0.260246 0.234765 0.266918 0.228521 0.228236 0.238275 0.235474 0.235472 0.238275 0.230100 0.226350 0.226539 0.226539 0.226350 0.228954 0.228954 0.00000 -3.44863221e-05 9.40658738e-01 -7.00462889e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 2.3909 -1.7804 2.9810 -135.9815 -143.5453 -140.9565 0.0006 -0.0001 7.8244 4.1796 -3.3842 -0.7954 0.0006 -0.0001 7.8244 0.0108 83.0928 -6.6679 0.0017 -67.8704 60.2385 -0.0102 27.5065 -14.6250 0.0037 -12995.7245 -2797.1123 -800.8092 -0.0795 0.1427 -0.1745 54.2366 0.1168 32.4626 -2682.3370 -2425.0582 -592.3867 147.2213 0.0530 -0.0463 0 -1607.0698782 4.926E-9 4.282E-6 3.1074483,-2.5160536,-0.5913946,0.0004245,-0.0000528,5.8172636 C01 [X(C21H20S2)] -0.0000345 0.9406587 -0.7004629 @ -0.000002977 0.000001351 -0.000004715 0.000003221 0.000002256 -0.000004149 -0.000000187 0.000024471 -0.000003488 0.000000200 -0.000025545 -0.000001504 -0.000001807 -0.000007001 0.000013234 0.000001486 -0.000008423 0.000012093 0.000009221 0.000002782 -0.000003866 -0.000009003 0.000003197 -0.000003665 0.000000087 0.000003930 -0.000000465 0.000000012 0.000005556 -0.000000291 0.000000029 -0.000002520 -0.000003161 -0.000000070 -0.000002320 -0.000002507 0.000000257 -0.000000004 -0.000002056 0.000002321 -0.000001264 0.000003084 -0.000002853 -0.000001594 0.000003110 0.000000189 0.000000170 -0.000001623 0.000000030 0.000001383 -0.000004714 -0.000000617 0.000000889 0.000000099 -0.000002792 -0.000000287 0.000002513 0.000002831 -0.000000347 0.000002521 0.000000642 0.000000914 0.000000175 -0.000001195 0.000002306 0.000003204 0.000001184 0.000001634 0.000002535 0.000000008 -0.000007515 0.000001706 0.000002598 0.000000989 -0.000001341 -0.000000250 0.000000161 -0.000002537 0.000000081 0.000000604 -0.000001553 -0.000002386 0.000001200 -0.000001435 -0.000000069 -0.000001646 -0.000001139 -0.000000043 0.000002028 -0.000000691 0.000000006 -0.000001936 -0.000003126 0.000000009 0.000001826 -0.000003189 -0.000000518 0.000000780 -0.000000437 0.000000817 -0.000001528 0.000001733 -0.000000677 -0.000001587 0.000001789 0.000000235 0.000000674 -0.000000466 -0.000000008 -0.000000360 -0.000003624 0.000000277 0.000001547 0.000000267 0.000000247 -0.000000110 0.000002582 -0.000000257 -0.000000127 0.000002532 -0.000000281 0.000001569 0.000000284 0.000000319 0.000000957 0.000001148 -0.000000314 0.000000939 0.000001133 316.3546999999998 AuxInfo=1/0/N:22,23,17,18,20,19,21,11,12,13,15,14,16,9,10,5,6,7,8,4,3,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:43SSCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2;s5;s6;s4;s4;s9;s10;s7;s8;s7;s8;s11s12;s13;s14;s15;s16;s18s20;s19s21;s3;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000223154 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H20S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.3546999999998 0 1 AuxInfo=1/0/N:22,23,17,18,20,19,21,11,12,13,15,14,16,9,10,5,6,7,8,4,3,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:43SSCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2;s5;s6;s4;s4;s9;s10;s7;s8;s7;s8;s11s12;s13;s14;s15;s16;s18s20;s19s21;s3;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-426.inp" -scrdir="/scratch/" chk=000223154-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 000223154 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 32 32 12 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 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000019 0.000005 0.015941 0.006020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.947297e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1944.2462801866 286 656 286 89 89 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 43 43 43 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 0 0 0 0 316.3546999999998 AuxInfo=1/0/N:22,23,17,18,20,19,21,11,12,13,15,14,16,9,10,5,6,7,8,4,3,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:43SSCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2;s5;s6;s4;s4;s9;s10;s7;s8;s7;s8;s11s12;s13;s14;s15;s16;s18s20;s19s21;s3;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.999308 0.000000 1.910251 1.910251 0.000000 2.870126 2.870126 1.510987 0.000000 1.920966 4.583470 2.894016 3.275798 0.000000 4.583464 1.920967 2.894016 3.275876 5.774018 0.000000 2.804563 5.765260 4.267121 4.672444 1.509482 7.150091 0.000000 5.765259 2.804564 4.267117 4.672451 7.150096 1.509482 8.459499 0.000000 3.960251 3.960259 2.535108 1.418381 3.796934 3.797007 5.239894 5.239911 0.000000 3.377051 3.377044 2.554361 1.420454 3.936145 3.936271 5.087411 5.087417 2.445631 0.000000 5.119276 5.119283 3.841090 2.462129 4.775315 4.775425 6.087137 6.087161 1.415422 2.828012 0.000000 4.676074 4.676070 3.847098 2.456244 4.881445 4.881597 5.951555 5.951570 2.821370 1.409792 2.446583 0.000000 3.584194 6.491132 5.072959 5.195016 2.543180 7.927907 1.419317 9.199014 5.825306 5.242774 6.430476 5.903629 0.000000 6.494308 3.611691 5.124918 5.786625 7.909554 2.545288 9.174930 1.419033 6.298937 6.354950 7.254240 7.298140 10.040674 0.000000 3.611697 6.494299 5.124862 5.786549 2.545288 7.909460 1.419032 9.174890 6.298799 6.354919 7.254097 7.298089 2.443220 9.712788 0.000000 6.491123 3.584201 5.072894 5.194899 7.927828 2.543179 9.198978 1.419317 5.825155 5.242662 6.430301 5.903488 9.765007 2.443220 10.040637 0.000000 5.416034 5.416037 4.355503 2.844603 5.247797 5.247942 6.408468 6.408492 2.448910 2.452549 1.412378 1.417691 6.468233 7.710928 7.710825 6.468063 0.000000 4.785667 7.727370 6.409989 6.597564 3.843079 9.253787 2.460130 10.482048 7.232063 6.583732 7.800774 7.199911 1.412324 11.277047 2.823073 11.038018 7.787855 0.000000 7.730440 4.806737 6.451622 7.073643 9.238436 3.844868 10.461282 2.460392 7.619454 7.500839 8.493625 8.382885 11.283241 1.412627 10.986216 2.823510 8.848404 12.488719 0.000000 4.806742 7.730429 6.451580 7.073611 3.844868 9.238351 2.460392 10.461243 7.619364 7.500872 8.493546 8.382916 2.823511 10.986183 1.412627 11.283233 8.848381 2.445909 12.221111 0.000000 7.727365 4.785672 6.409934 6.597438 9.253723 3.843077 10.482020 2.460129 7.231916 6.583575 7.800581 7.199708 11.037992 2.823073 11.277046 1.412323 7.787637 12.272689 2.445907 12.488740 0.000000 5.298981 8.282408 7.006886 7.424350 4.355045 9.847351 2.845576 11.062582 8.027241 7.602836 8.736405 8.344025 2.449754 11.713855 2.449484 11.744009 8.885761 1.414683 12.926755 1.414349 12.953738 0.000000 8.282412 5.298982 7.006881 7.424295 9.847363 4.355045 11.062589 2.845576 8.027207 7.602723 8.736337 8.343885 11.743990 2.449485 11.713886 2.449754 8.885645 12.953717 1.414348 12.926780 1.414684 13.509487 0.000000 2.474655 2.474655 1.104292 2.169379 3.027245 3.027178 4.448643 4.448628 2.622431 3.469412 4.036075 4.625516 5.474848 5.095822 5.095734 5.474764 4.856058 6.788323 6.486573 6.486484 6.788274 7.224727 7.224753 0.000000 2.477966 4.739862 3.010518 3.545562 1.102920 5.713615 2.176574 7.126324 3.778976 4.514091 4.868813 5.454157 3.428764 7.757772 2.704241 8.056600 5.609919 4.607785 9.127444 4.097121 9.382659 4.877323 9.865304 2.728356 0.000000 2.475054 4.760043 2.962327 2.797095 1.102288 5.748184 2.178846 7.167702 3.162648 3.307416 3.910524 4.023613 2.713211 8.078829 3.424899 7.822077 4.290437 4.103109 9.411424 4.605630 9.191348 4.879010 9.913031 3.235253 1.803678 0.000000 4.760021 2.475057 2.962250 2.797107 5.748089 1.102287 7.167654 2.178845 3.162581 3.307577 3.910534 4.023806 7.822171 3.424899 8.078675 2.713207 4.290561 9.191449 4.605629 9.411311 4.103105 9.913033 4.879008 3.235052 5.766687 5.511939 0.000000 4.739867 2.477965 3.010598 3.545789 5.713702 1.102922 7.126353 2.176576 3.779253 4.514336 4.869138 5.454457 8.056730 2.704245 7.757655 3.428763 5.610254 9.382742 4.097125 9.127314 4.607785 9.865270 4.877325 2.728368 5.443256 5.766941 1.803677 0.000000 4.194998 4.195009 2.735542 2.180508 3.881854 3.881879 5.354882 5.354899 1.097484 3.441159 2.179231 3.918852 6.155677 6.221902 6.221731 6.155532 3.441349 7.536695 7.591265 7.591126 7.536574 8.169560 8.169569 2.354222 3.546308 3.450233 3.450061 3.546539 0.000000 3.145695 3.145680 2.750901 2.171640 4.109583 4.109699 5.077318 5.077314 3.433191 1.095393 3.923347 2.183720 5.135365 6.311592 6.311614 5.135289 3.449908 6.388883 7.368921 7.369004 6.388748 7.406007 7.405877 3.820601 4.826254 3.674941 3.675135 4.826443 4.339191 0.000000 6.017714 6.017724 4.713299 3.451927 5.468780 5.468878 6.756644 6.756671 2.179186 3.923821 1.095819 3.442063 7.141841 7.850036 7.849862 7.141654 2.179424 8.480406 9.085724 9.085611 8.480207 9.368559 9.368507 4.711832 5.409011 4.610913 4.610879 5.409337 2.505477 5.019137 0.000000 5.343232 5.343226 4.726419 3.447479 5.636576 5.636740 6.542130 6.542143 3.917355 2.173949 3.439419 1.095986 6.284485 7.926087 7.926065 6.284355 2.181239 7.479426 8.905000 8.905071 7.479210 8.713121 8.712947 5.596589 6.327963 4.783507 4.783750 6.328258 5.014838 2.515858 4.347986 0.000000 3.624013 6.288064 4.882257 4.724264 2.744447 7.639897 2.177666 8.900611 5.372293 4.537414 5.804960 5.038159 1.096645 9.865189 3.436454 9.336728 5.655051 2.178824 11.088877 3.920144 10.620566 3.443352 11.436552 5.436121 3.755053 2.506394 7.403441 7.875604 5.875978 4.448776 6.562799 5.321519 0.000000 6.295016 3.673338 4.979187 5.820791 7.607332 2.749519 8.857511 2.178363 6.251958 6.597548 7.331735 7.623625 9.843743 1.096721 9.264590 3.437127 7.957144 11.058911 2.178062 10.546505 3.919780 11.382503 3.442476 4.737757 7.324196 7.879416 3.749172 2.492775 6.000381 6.613143 7.871730 8.354337 9.775851 0.000000 3.673350 6.295002 4.979082 5.820631 2.749518 7.607167 2.178364 8.857442 6.251700 6.597447 7.331459 7.623484 3.437127 9.264590 1.096721 9.843681 7.956924 3.919780 10.546564 2.178061 11.058911 3.442475 11.382558 4.737598 2.492769 3.749170 7.879152 7.323983 6.000076 6.613122 7.871407 8.354235 4.342146 8.713237 0.000000 6.288046 3.624025 4.882141 4.724065 7.639743 2.744445 8.900542 2.177666 5.372015 4.537254 5.804645 5.037947 9.336724 3.436454 9.865123 1.096645 5.654766 10.620612 3.920143 11.088866 2.178824 11.436591 3.443353 5.435962 7.875362 7.403246 2.506386 3.755050 5.875696 4.448708 6.562454 5.321350 8.804072 4.342145 9.775741 0.000000 6.463213 6.463216 5.451248 3.940349 6.191340 6.191494 7.265991 7.266017 3.443199 3.444808 2.179769 2.184493 7.202064 8.589627 8.589520 7.201884 1.095748 8.459051 9.669288 9.669269 8.458811 9.615075 9.614942 5.930813 6.563153 5.177198 5.177338 6.563502 4.347529 4.356309 2.513421 2.513938 6.325408 8.886856 8.886624 6.325110 0.000000 5.567643 8.412505 7.148331 7.188590 4.718253 9.941214 3.450299 11.139115 7.839038 6.981435 8.263535 7.451521 2.176389 12.006301 3.918878 11.585477 8.083922 1.095810 13.186657 3.440043 12.803878 2.180161 13.560652 7.625472 5.559663 4.804761 9.806986 10.153325 8.250650 6.741440 8.952710 7.583348 2.506697 11.861512 5.015583 11.091814 8.655784 0.000000 8.416972 5.599341 7.214141 7.952279 9.915279 4.720545 11.103801 3.450425 8.465908 8.467251 9.399375 9.396062 11.997466 2.176649 11.516470 3.919294 9.833927 13.169359 1.095789 12.732600 3.440207 13.514243 2.180050 7.142926 9.730389 10.170577 5.555343 4.796434 8.338777 8.331073 9.952224 9.950821 11.877920 2.505340 11.000324 5.015924 10.673118 13.910450 0.000000 5.599348 8.416955 7.214070 7.952209 4.720543 9.915144 3.450424 11.103737 8.465753 8.467262 9.399227 9.396064 3.919293 11.516413 2.176648 11.997455 9.833852 3.440207 12.732597 1.095788 13.169394 2.180050 13.514282 7.142787 4.796428 5.555342 10.170403 9.730178 8.338558 8.331155 9.952027 9.950875 5.015923 11.000224 2.505339 11.877906 10.673044 4.347541 13.167241 0.000000 8.412495 5.567650 7.148247 7.188405 9.941101 4.718252 11.139065 3.450298 7.838806 6.981218 8.263235 7.451229 11.585431 3.918878 12.006299 2.176389 8.083593 12.803877 3.440043 13.186696 1.095810 13.560689 2.180162 7.625388 10.153184 9.806804 4.804755 5.559661 8.250447 6.741271 8.952390 7.583042 11.091729 5.015583 11.861511 2.506696 8.655416 13.260213 4.347541 13.910515 0.000000 6.339413 9.302927 8.081764 8.500671 5.450851 10.906558 3.941380 12.094696 9.110122 8.626602 9.785825 9.333464 3.443176 12.726794 3.442989 12.758556 9.892581 2.181796 13.915590 2.181435 13.944299 1.095805 14.491345 8.306509 5.953332 5.954903 10.984161 10.934846 9.258337 8.388629 10.406749 9.643313 4.349160 12.392497 4.348111 12.449457 10.584635 2.513548 14.485338 2.513431 14.534939 0.000000 9.302933 6.339414 8.081758 8.500603 10.906572 5.450851 12.094706 3.941381 9.110076 8.626463 9.785736 9.333287 12.758521 3.442990 12.726845 3.443176 9.892431 13.944265 2.181435 13.915634 2.181796 14.491347 1.095805 8.306544 10.934897 10.984146 5.954901 5.953335 9.258344 8.388471 10.406676 9.643091 12.449388 4.348112 12.392586 4.349160 10.584460 14.534876 2.513432 14.485407 2.513548 15.455681 0.000000 C21H20S2 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 0 0 0 0 316.3546999999998 AuxInfo=1/0/N:22,23,17,18,20,19,21,11,12,13,15,14,16,9,10,5,6,7,8,4,3,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:43SSCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2;s5;s6;s4;s4;s9;s10;s7;s8;s7;s8;s11s12;s13;s14;s15;s16;s18s20;s19s21;s3;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3903978 0.0928031 0.0806136 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= 17391 NPrTT= 86446 LenC2= 13833 LenP2D= 41292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.05D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 261 261 261 261 261 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1606.72089185884 -1606.81799763013 -0.097105771287 -1607.04056124451 -0.222563614388 -1607.05196205950 -0.011400814990 -1607.06862651861 -0.016664459105 -1607.06991058281 -0.001284064201 -1607.07000490800 -0.000094325187 -1607.07002047302 -0.000015565022 -1607.06987382427 0.000146648753 -1607.06987425450 -0.000000430232 -1607.06987439588 -0.000000141377 -1607.06987498438 -0.000000588500 -1607.06987500204 -0.000000017666 -1607.06987500290 -0.000000000859 -1607.06987500304 -0.000000000139 -1607.06987500307 -0.000000000025 -1607.06987500310 -0.000000000034 -1607.06987500 17 1.600425824153e+03 -7.662290572713e+03 2.510548593370e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035025. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 5.50D+02 1.40D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 9.31D+01 2.39D+00. 129 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 4.14D-01 7.49D-02. 129 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.40D-04 8.03D-04. 93 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 4.55D-08 1.98D-05. 10 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 4.18D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.35D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 622 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.136 -0.002 252.457 0.002 -21.103 202.002 528.762 -0.005 489.819 0.005 -55.265 435.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4268.300S Sun Dec 3 21:34:22 2017 -88.07713 -88.07713 -9.95965 -9.92835 -9.92835 -9.92551 -9.92048 -9.92048 -9.91553 -9.91463 -9.91387 -9.91285 -9.90989 -9.90742 -9.90741 -9.90719 -9.90719 -9.90698 -9.90698 -9.90677 -9.90677 -9.90635 -9.90635 -7.67738 -7.67737 -5.70123 -5.70123 -5.69654 -5.69654 -5.68563 -5.68563 -0.79091 -0.78053 -0.78027 -0.74612 -0.71863 -0.70489 -0.68152 -0.67471 -0.67471 -0.66970 -0.65688 -0.62012 -0.57815 -0.56596 -0.55199 -0.54700 -0.54698 -0.52702 -0.52032 -0.50933 -0.46354 -0.45969 -0.45908 -0.42427 -0.41767 -0.41609 -0.41355 -0.41238 -0.40902 -0.38509 -0.38345 -0.38117 -0.37558 -0.37436 -0.37355 -0.36932 -0.35957 -0.35361 -0.34742 -0.33417 -0.32333 -0.31670 -0.31405 -0.30713 -0.30603 -0.29926 -0.29905 -0.29628 -0.29137 -0.27057 -0.23462 -0.22991 -0.22698 -0.22670 -0.22298 -0.21477 -0.19102 -0.18426 -0.05936 -0.05583 -0.04482 -0.04095 -0.03807 -0.03775 -0.00843 0.01654 0.02071 0.05480 0.08014 0.08797 0.09036 0.09659 0.10003 0.10507 0.10705 0.12122 0.12451 0.12810 0.13241 0.13259 0.13360 0.13588 0.13864 0.14563 0.15158 0.15261 0.15725 0.16034 0.16361 0.16376 0.17159 0.18235 0.18473 0.19319 0.19905 0.21547 0.22234 0.22970 0.23115 0.23846 0.25159 0.25314 0.25970 0.26259 0.26624 0.27811 0.28255 0.28312 0.28782 0.29330 0.29341 0.30318 0.30999 0.32345 0.32949 0.33175 0.33248 0.33538 0.33628 0.34397 0.34701 0.34828 0.34968 0.35354 0.36124 0.36190 0.36377 0.36433 0.36996 0.37422 0.37728 0.37959 0.39609 0.39910 0.40146 0.40186 0.40531 0.40568 0.41742 0.41942 0.42121 0.42410 0.42641 0.44048 0.44485 0.44994 0.45031 0.46278 0.47526 0.47788 0.48191 0.48364 0.49293 0.49568 0.51547 0.51582 0.53206 0.56019 0.57206 0.58855 0.60592 0.60871 0.60968 0.61532 0.62155 0.62308 0.62443 0.62687 0.63384 0.63582 0.65536 0.66005 0.66556 0.67049 0.67873 0.70066 0.72392 0.72848 0.73161 0.74047 0.76643 0.79288 0.80350 0.83477 0.84722 0.87887 0.90672 0.90803 0.91176 0.91519 0.91628 0.91849 0.93937 0.94981 0.95819 0.97552 0.98147 0.99348 1.02240 1.02677 1.03336 1.04753 1.06238 1.07113 1.09678 1.10203 1.11192 1.14949 1.15027 1.16052 1.17504 1.17517 1.18047 1.22317 1.22955 1.26907 1.30198 1.30757 1.32171 1.35252 1.35704 1.48070 1.48202 1.49954 5.14571 5.16893 5.17633 5.18339 5.26523 5.27559 7.39056 7.44956 22.28859 22.32251 22.32613 22.51823 22.52467 22.52628 22.54911 22.55135 22.55170 22.60173 22.61792 22.62157 22.64822 22.66376 22.66755 22.67165 22.67378 22.68020 22.76782 22.77467 22.77510 191.62988 191.68883 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 40 41 42 43 S S C 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 H H H H H H H H H H H H 0.217854 0.217848 -0.977212 0.576217 -0.803978 -0.803975 0.488837 0.488835 -0.429771 -0.315110 -0.223326 -0.227982 -0.374059 -0.380565 -0.380566 -0.374058 -0.240161 -0.220261 -0.220312 -0.220313 -0.220260 -0.237034 -0.237034 0.313363 0.260246 0.281407 0.281405 0.260247 0.234765 0.266914 0.228519 0.228236 0.238275 0.235474 0.235472 0.238275 0.230100 0.226351 0.226538 0.226539 0.226351 0.228954 0.228954 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 S S C C C C C C C C C C C C C C C C C C C C C 0.217854 0.217848 -0.663850 0.576217 -0.262325 -0.262324 0.488837 0.488835 -0.195005 -0.048195 0.005193 0.000254 -0.135783 -0.145091 -0.145094 -0.135783 -0.010062 0.006091 0.006226 0.006225 0.006091 -0.008079 -0.008080 0.00000 -5.82732109e-06 9.45023920e-01 6.94552433e-01 3.61136190e+02 -1.98791410e-03 2.52457464e+02 1.89713027e-03 -2.11033692e+01 2.02002197e+02 -1.6340 -0.0005 0.0015 0.0019 7.6683 10.4170 14.0623 20.5416 26.6030 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9059 20.5067 25.9663 26.5347 30.2341 30.8171 44.8880 57.7148 66.5031 91.0402 98.4195 160.5197 167.6997 170.7481 239.1749 261.7554 294.3952 328.7935 329.5564 347.9608 399.8681 403.1986 403.2055 472.1441 477.6717 503.7506 550.8615 554.1775 570.2039 610.5841 617.7437 617.7758 646.1902 649.3177 671.6700 700.5935 701.5015 701.7343 712.7050 775.5739 776.3040 785.0869 805.1097 807.9743 833.8104 848.9065 852.7413 852.7875 895.9139 899.4175 922.8215 925.7704 926.5379 974.2576 977.1083 977.1158 987.7606 989.5567 989.5753 995.5893 995.6652 995.8170 1024.4622 1027.1693 1027.2744 1070.8177 1071.7049 1078.8105 1123.8190 1127.8510 1139.2513 1171.8068 1172.9699 1172.9798 1184.3893 1188.1831 1188.3009 1200.0839 1219.9060 1221.7032 1225.6859 1241.8654 1242.6115 1325.9506 1325.9660 1326.0206 1385.2311 1386.2210 1386.2422 1437.4489 1441.8258 1441.8804 1461.7333 1462.4911 1477.3072 1484.0906 1484.1004 1588.6110 1594.4551 1594.5037 1606.2557 1613.7629 1613.7932 3019.1698 3019.3294 3027.6696 3094.9928 3095.3764 3115.0181 3121.5613 3121.5776 3124.1404 3124.1509 3127.3105 3136.5941 3136.6096 3139.6969 3148.0948 3148.1227 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