Gaussian 09 GINC-KIMIK2073 CBGUSER 000002806 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 305.6946999999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,9,13,6,15,7,10,12,16,11,8,14,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,9.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:37ClSOO1NCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s2s9s10;s8;s10;s3s4s8;s2s13;s1s12;s12;s16;s17;s18s19;s3;s6;s6;s7;s7;s8;s9;s9;s13;s15;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1167.inp" -scrdir="/scratch/" chk=000002806.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000002806 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 35 32 16 16 14 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 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 15 16 17 17 18 18 19 19 20 21 21 21 16 11 15 14 21 14 6 7 8 9 22 23 10 24 25 12 14 26 11 27 28 11 13 16 17 15 29 30 18 19 31 20 32 20 33 34 35 36 37 1.7259 1.6982 1.7139 1.3684 1.4311 1.2245 1.4779 1.4802 1.4631 1.5418 1.0946 1.0991 1.4992 1.0989 1.0931 1.5136 1.5202 1.0973 1.493 1.0973 1.0958 1.38 1.4271 1.3847 1.3859 1.3792 1.0826 1.0809 1.3949 1.3949 1.086 1.3948 1.0871 1.3949 1.0861 1.0861 1.0932 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 6 6 7 5 5 5 9 9 22 5 5 5 10 10 24 5 5 5 12 12 14 6 6 6 11 11 27 7 7 11 2 2 9 8 8 16 10 10 15 3 3 4 2 2 13 1 1 12 12 12 19 16 16 20 17 17 20 18 18 19 3 3 3 35 35 36 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 21 21 21 15 21 7 8 8 9 22 23 22 23 23 10 24 25 24 25 25 12 14 26 14 26 26 11 27 28 27 28 28 11 13 13 9 10 10 16 17 17 15 29 29 4 8 8 13 30 30 12 18 18 19 31 31 20 32 32 20 33 33 19 34 34 35 36 37 36 37 37 91.5196 115.5756 111.6242 110.5393 110.0204 111.1736 113.435 110.1545 105.2489 109.7056 106.9146 110.0981 110.5986 113.712 107.9895 106.959 107.251 111.3772 108.3372 107.4996 112.2326 110.3466 106.8269 109.9256 109.476 109.5234 108.9191 111.0375 107.9198 121.9041 126.9102 111.1705 123.1852 113.1126 123.6797 120.9684 117.6518 121.3798 112.1076 124.7247 123.1675 125.3189 109.3704 125.3039 112.0886 120.3111 127.6002 121.9795 118.6997 119.3208 119.3044 123.2348 117.4216 120.003 120.9068 119.0902 119.9909 120.0346 119.9725 120.0012 120.0139 119.9848 108.1003 110.2368 110.2173 108.7353 108.7363 110.7469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 21 21 14 14 14 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 22 22 22 23 23 23 5 5 24 24 25 25 5 5 14 14 26 26 5 5 12 12 26 26 6 6 27 27 28 28 7 7 13 13 7 7 11 11 8 8 17 17 8 8 16 16 10 10 29 29 1 1 12 12 12 12 31 31 16 16 32 32 17 17 33 33 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 15 15 14 14 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 10 13 30 4 8 35 36 37 9 22 23 9 22 23 10 24 25 10 24 25 12 14 26 12 14 26 11 27 28 11 27 28 11 27 28 11 13 11 13 11 13 16 17 16 17 16 17 3 4 3 4 3 4 2 10 2 10 2 10 2 9 2 9 15 29 15 29 1 18 1 18 19 31 19 31 2 30 2 30 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 178.5959 0.2646 -0.0828 179.8373 -0.012 -179.1047 179.9242 61.1964 -61.358 -65.9461 175.6743 55.8805 171.2478 52.8682 -66.9256 51.8935 -67.372 171.8906 174.9954 55.7299 -65.0076 -176.269 -52.3656 62.7387 59.9953 -176.1012 -60.997 43.7352 -75.8692 165.9885 166.9417 47.3374 -70.8049 -78.3524 162.0433 43.901 -20.8727 160.6761 99.9715 -78.4797 -144.8778 36.6709 -149.3885 30.6495 88.9439 -91.0181 -30.0766 149.9614 -65.4982 115.4089 57.8911 -121.2017 178.9585 -0.1343 168.1845 -13.6599 -71.8722 106.2834 46.8335 -135.0109 -179.043 2.6352 -0.371 -178.6927 178.8962 -0.9444 0.3061 -179.5344 -0.0121 -179.9468 179.9485 0.0138 179.9568 2.2951 -0.005 -177.6668 -0.1117 179.9754 179.7317 -0.1812 -179.9502 0.0175 -0.0134 179.9543 -0.0041 -179.4836 177.7926 -1.6869 0.0044 179.8692 -179.9638 -0.0991 0.0044 -179.8604 179.4842 -0.3806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 222 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 37 37 37 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= 13861 NPrTT= 69122 LenC2= 12178 LenP2D= 38406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.57D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00296 0.00565 0.00824 0.01042 0.01260 0.01301 0.01374 0.01649 0.01760 0.01988 0.02044 0.02110 0.02156 0.02156 0.02157 0.02158 0.02168 0.02183 0.02209 0.02228 0.02283 0.03442 0.04138 0.04425 0.04527 0.04937 0.05550 0.05702 0.06127 0.06405 0.06790 0.06839 0.08461 0.08764 0.09093 0.09765 0.10029 0.10365 0.10758 0.11961 0.14046 0.15597 0.15999 0.16000 0.16002 0.16004 0.16030 0.16050 0.16061 0.16607 0.17517 0.18508 0.19718 0.20651 0.22042 0.22518 0.22706 0.23427 0.24405 0.24663 0.24884 0.25048 0.25340 0.25802 0.26406 0.27273 0.27876 0.30853 0.31012 0.31846 0.32295 0.33265 0.33790 0.33910 0.33970 0.34004 0.34079 0.34126 0.34161 0.34195 0.34339 0.34375 0.34480 0.34514 0.35152 0.35221 0.35269 0.35309 0.35598 0.35737 0.35918 0.38574 0.40525 0.41152 0.42522 0.43523 0.44424 0.46479 0.47024 0.47741 0.48738 0.50447 0.52102 0.94273 RFO step: Lambda=-1.98250075D-07. 1 2 3 0.00161482 0.00000107 0.00000000 0.00000078 0.00000030 0.00000030 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 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 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 3.46434 3.41538 3.40090 2.63259 2.80579 2.36353 2.81340 2.81801 2.81087 2.92470 2.08451 2.11268 2.86026 2.11959 2.08810 2.90051 2.91652 2.10729 2.84173 2.09246 2.09199 2.61589 2.73322 2.67068 2.68421 2.61402 2.06671 2.05631 2.66488 2.66196 2.06885 2.66784 2.06682 2.67451 2.06935 2.06972 2.07612 2.08410 2.08467 1.57128 2.01177 1.94973 1.98111 1.92945 1.92263 1.89783 1.94841 1.90120 1.91156 1.88116 1.94322 1.93844 1.89302 1.90665 1.91858 1.86215 1.93594 1.96469 1.95684 1.88323 1.89728 1.82059 1.89189 1.90509 1.90914 1.93226 1.94854 1.87655 2.11796 2.18435 1.98084 2.17083 1.94316 2.16920 2.15652 2.07800 2.04851 1.98205 2.15726 2.14387 2.14931 1.96758 2.16546 1.94744 2.07915 2.25659 2.10726 2.04019 2.13570 2.11736 2.04419 2.12156 2.07878 2.09284 2.11156 2.09370 2.09273 2.09675 2.09231 2.08562 2.10525 1.82691 1.92132 1.92585 1.94235 1.94259 1.90404 -3.13486 0.00481 -0.00247 -3.14059 0.02221 -3.07679 -3.13425 1.05990 -1.04261 -1.17857 3.02234 0.94919 2.90865 0.82638 -1.24677 0.81678 -1.31218 2.92996 3.04087 0.91191 -1.12914 -2.98749 -0.87540 1.17101 1.08900 -3.08210 -1.03569 0.86935 -1.23670 2.99767 2.94957 0.84352 -1.20529 -1.28010 2.89703 0.84822 -0.23776 2.91353 1.90951 -1.22238 -2.33591 0.81538 -2.34905 0.81245 1.77466 -1.34702 -0.18987 2.97164 -0.84604 2.33861 1.29592 -1.80261 -2.97172 0.21294 2.82613 -0.31329 -1.36795 1.77582 0.72211 -2.41731 -3.13891 0.00075 -0.00597 3.13370 3.13675 -0.00904 0.00419 3.14158 0.02820 -3.12301 -3.13299 -0.00102 3.12708 -0.02774 0.00417 3.13254 -0.00036 3.13731 -3.13779 -0.00012 3.13242 -0.00669 0.00009 -3.13901 -0.00639 3.13776 -3.13417 0.00999 -0.00223 3.14135 3.13685 -0.00276 0.00534 -3.13826 -3.13882 0.00076 0.00007 0.00002 -0.00003 -0.00007 0.00005 -0.00013 0.00002 0.00002 0.00006 0.00001 -0.00003 -0.00003 0.00003 -0.00006 -0.00001 0.00000 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 0.00002 -0.00014 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00005 0.00000 0.00005 0.00002 -0.00004 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00005 0.00003 -0.00002 -0.00001 0.00004 -0.00004 0.00007 -0.00004 -0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00030 0.00021 -0.00007 0.00012 -0.00001 0.00020 0.00021 0.00012 -0.00005 -0.00002 -0.00006 -0.00004 -0.00007 -0.00002 -0.00007 -0.00004 -0.00006 -0.00006 -0.00001 0.00001 -0.00009 0.00001 -0.00006 0.00002 -0.00008 0.00000 0.00000 -0.00006 -0.00005 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00007 -0.00001 -0.00025 0.00008 -0.00020 0.00000 0.00005 -0.00013 0.00001 0.00003 0.00005 -0.00011 -0.00016 0.00001 0.00013 0.00005 0.00009 -0.00008 -0.00011 -0.00009 0.00030 0.00003 -0.00003 0.00007 0.00013 -0.00005 -0.00005 -0.00002 -0.00008 -0.00011 0.00006 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0.00000 0.00001 0.00003 0.00004 0.00001 0.00003 0.00011 0.00013 -0.00005 -0.00004 -0.00006 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00005 -0.00001 -0.00009 -0.00007 0.00008 -0.00009 -0.00001 0.00003 0.00007 0.00007 -0.00005 -0.00002 0.00010 -0.00009 -0.00005 0.00002 -0.00012 0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00003 -0.00017 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00006 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00004 -0.00001 -0.00003 -0.00025 -0.00024 0.00008 -0.00002 -0.00001 -0.00003 -0.00005 -0.00001 0.00012 -0.00005 -0.00011 0.00012 -0.00002 -0.00007 0.00015 -0.00009 0.00025 0.00000 -0.00027 -0.00008 0.00017 -0.00003 -0.00006 0.00006 -0.00005 -0.00001 0.00010 -0.00013 0.00013 -0.00001 -0.00011 0.00001 0.00010 0.00012 -0.00022 0.00010 -0.00004 -0.00005 0.00009 0.00003 0.00006 -0.00009 0.00005 -0.00018 0.00013 0.00005 -0.00006 0.00001 -0.00011 0.00036 -0.00025 -0.00004 0.00011 -0.00007 0.00002 0.00005 -0.00007 0.00001 0.00005 -0.00007 -0.00007 -0.00004 -0.00005 -0.00006 -0.00003 0.00023 0.00006 0.00051 -0.00019 -0.00008 0.00020 0.00020 0.00069 0.00082 0.00059 -0.00037 -0.00028 -0.00041 -0.00007 0.00001 -0.00011 0.00069 0.00084 0.00064 0.00023 0.00038 0.00019 -0.00156 -0.00178 -0.00140 -0.00109 -0.00132 -0.00093 -0.00010 0.00002 -0.00010 -0.00015 -0.00004 -0.00015 -0.00004 0.00007 -0.00005 -0.00059 -0.00022 -0.00079 -0.00042 -0.00066 -0.00029 0.00191 0.00160 0.00183 0.00151 0.00181 0.00149 0.00212 0.00213 0.00199 0.00200 0.00187 0.00187 0.00079 0.00028 0.00066 0.00015 0.00075 0.00024 -0.00037 0.00009 -0.00070 -0.00025 0.00022 -0.00012 0.00056 0.00023 -0.00019 -0.00030 0.00012 0.00000 0.00029 0.00026 0.00000 -0.00003 -0.00016 -0.00029 0.00017 0.00004 -0.00013 -0.00008 -0.00002 0.00003 0.00002 -0.00002 0.00005 0.00001 0.00004 -0.00001 -0.00002 -0.00007 -0.00004 0.00002 0.00000 0.00005 0.00031 0.00028 0.00012 -0.00014 0.00020 -0.00009 0.00019 0.00023 0.00019 0.00003 -0.00007 -0.00008 0.00006 -0.00015 -0.00007 -0.00005 -0.00016 -0.00005 -0.00008 -0.00003 -0.00001 -0.00012 0.00004 -0.00023 0.00005 -0.00008 -0.00001 -0.00001 -0.00005 0.00001 -0.00006 0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00006 -0.00008 -0.00005 -0.00050 -0.00016 -0.00012 -0.00003 0.00004 -0.00016 -0.00004 0.00002 0.00017 -0.00017 -0.00027 0.00013 0.00011 -0.00002 0.00024 -0.00016 0.00014 -0.00009 0.00003 -0.00005 0.00013 0.00004 0.00007 0.00001 -0.00010 -0.00003 0.00001 -0.00024 0.00019 0.00005 -0.00025 -0.00002 0.00027 0.00016 -0.00018 0.00002 0.00001 -0.00010 0.00009 0.00005 0.00005 -0.00010 0.00004 -0.00032 0.00028 -0.00006 -0.00009 0.00015 -0.00011 0.00030 -0.00018 -0.00012 0.00015 -0.00003 0.00006 0.00002 -0.00008 0.00001 0.00005 -0.00005 -0.00007 -0.00013 -0.00008 -0.00001 0.00003 0.00025 -0.00030 0.00050 -0.00019 -0.00017 0.00018 0.00015 0.00076 0.00088 0.00071 -0.00057 -0.00053 -0.00066 0.00015 0.00019 0.00005 0.00159 0.00176 0.00154 0.00088 0.00105 0.00084 -0.00116 -0.00113 -0.00093 -0.00026 -0.00023 -0.00002 -0.00055 -0.00049 -0.00056 -0.00054 -0.00048 -0.00055 -0.00035 -0.00029 -0.00036 -0.00156 -0.00133 -0.00194 -0.00172 -0.00160 -0.00137 0.00166 0.00141 0.00156 0.00131 0.00141 0.00116 0.00123 0.00120 0.00114 0.00111 0.00116 0.00113 0.00165 0.00075 0.00170 0.00080 0.00163 0.00073 -0.00048 0.00032 -0.00068 0.00012 0.00034 0.00002 0.00055 0.00023 -0.00009 -0.00023 0.00016 0.00001 0.00021 0.00008 -0.00003 -0.00015 -0.00015 -0.00017 0.00016 0.00014 -0.00013 -0.00007 0.00001 0.00007 0.00003 0.00002 0.00015 0.00014 -0.00001 -0.00005 -0.00007 -0.00011 0.00000 0.00003 0.00000 0.00004 3.46465 3.41567 3.40102 2.63245 2.80599 2.36344 2.81359 2.81824 2.81106 2.92473 2.08444 2.11259 2.86032 2.11944 2.08803 2.90045 2.91636 2.10724 2.84165 2.09243 2.09198 2.61577 2.73325 2.67045 2.68426 2.61394 2.06669 2.05630 2.66483 2.66196 2.06878 2.66785 2.06678 2.67451 2.06935 2.06970 2.07611 2.08406 2.08461 1.57120 2.01172 1.94923 1.98095 1.92933 1.92260 1.89787 1.94825 1.90116 1.91158 1.88133 1.94305 1.93817 1.89314 1.90676 1.91857 1.86239 1.93578 1.96483 1.95675 1.88327 1.89723 1.82072 1.89193 1.90516 1.90915 1.93217 1.94851 1.87656 2.11772 2.18454 1.98088 2.17057 1.94314 2.16947 2.15668 2.07782 2.04853 1.98205 2.15716 2.14396 2.14936 1.96762 2.16536 1.94748 2.07883 2.25687 2.10720 2.04010 2.13585 2.11724 2.04449 2.12138 2.07866 2.09299 2.11153 2.09375 2.09276 2.09667 2.09232 2.08566 2.10520 1.82684 1.92119 1.92577 1.94234 1.94262 1.90428 -3.13516 0.00530 -0.00266 -3.14076 0.02238 -3.07663 -3.13349 1.06078 -1.04190 -1.17914 3.02181 0.94853 2.90880 0.82656 -1.24673 0.81837 -1.31042 2.93150 3.04175 0.91296 -1.12830 -2.98865 -0.87653 1.17009 1.08874 -3.08233 -1.03571 0.86880 -1.23719 2.99712 2.94903 0.84304 -1.20584 -1.28045 2.89674 0.84786 -0.23932 2.91220 1.90757 -1.22409 -2.33751 0.81401 -2.34739 0.81386 1.77622 -1.34571 -0.18846 2.97279 -0.84482 2.33980 1.29706 -1.80150 -2.97055 0.21407 2.82778 -0.31254 -1.36625 1.77662 0.72374 -2.41658 -3.13940 0.00107 -0.00665 3.13381 3.13709 -0.00902 0.00474 -3.14137 0.02811 -3.12325 -3.13284 -0.00101 3.12729 -0.02766 0.00414 3.13238 -0.00052 3.13713 -3.13763 0.00002 3.13229 -0.00676 0.00011 -3.13894 -0.00636 3.13778 -3.13401 0.01013 -0.00224 3.14130 3.13678 -0.00287 0.00533 -3.13823 -3.13882 0.00080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000023 0.006785 0.001615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.052227e-07 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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 15 16 17 17 18 18 19 19 20 21 21 21 16 11 15 14 21 14 6 7 8 9 22 23 10 24 25 12 14 26 11 27 28 11 13 16 17 15 29 30 18 19 31 20 32 20 33 34 35 36 37 1.8332 1.8073 1.7997 1.3931 1.4848 1.2507 1.4888 1.4912 1.4874 1.5477 1.1031 1.118 1.5136 1.1216 1.105 1.5349 1.5434 1.1151 1.5038 1.1073 1.107 1.3843 1.4464 1.4133 1.4204 1.3833 1.0937 1.0882 1.4102 1.4086 1.0948 1.4118 1.0937 1.4153 1.0951 1.0952 1.0986 1.1029 1.1032 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 14 6 6 7 5 5 5 9 9 22 5 5 5 10 10 24 5 5 5 12 12 14 6 6 6 11 11 27 7 7 11 2 2 9 8 8 16 10 10 15 3 3 4 2 2 13 1 1 12 12 12 19 16 16 20 17 17 20 18 18 19 3 3 3 35 35 36 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 21 21 21 15 21 7 8 8 9 22 23 22 23 23 10 24 25 24 25 25 12 14 26 14 26 26 11 27 28 27 28 28 11 13 13 9 10 10 16 17 17 15 29 29 4 8 8 13 30 30 12 18 18 19 31 31 20 32 32 20 33 33 19 34 34 35 36 37 36 37 37 90.0277 115.2657 111.7115 113.5093 110.5496 110.1587 108.7376 111.6357 108.9307 109.5243 107.7826 111.3382 111.0646 108.4618 109.2431 109.9266 106.6935 110.9211 112.5683 112.1185 107.9012 108.7062 104.312 108.3974 109.1536 109.3855 110.7106 111.6434 107.5183 121.3502 125.1541 113.4936 124.3793 111.3348 124.2858 123.5593 119.0604 117.371 113.5629 123.6019 122.8347 123.1462 112.7338 124.0715 111.5801 119.1266 129.293 120.7372 116.894 122.3666 121.3157 117.1234 121.5565 119.1053 119.9108 120.9837 119.9599 119.9047 120.1352 119.8805 119.4972 120.6222 104.6745 110.0834 110.343 111.2885 111.3023 109.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 21 21 14 14 14 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 22 22 22 23 23 23 5 5 24 24 25 25 5 5 14 14 26 26 5 5 12 12 26 26 6 6 27 27 28 28 7 7 13 13 7 7 11 11 8 8 17 17 8 8 16 16 10 10 29 29 1 1 12 12 12 12 31 31 16 16 32 32 17 17 33 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 15 15 14 14 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 10 13 30 4 8 35 36 37 9 22 23 9 22 23 10 24 25 10 24 25 12 14 26 12 14 26 11 27 28 11 27 28 11 27 28 11 13 11 13 11 13 16 17 16 17 16 17 3 4 3 4 3 4 2 10 2 10 2 10 2 9 2 9 15 29 15 29 1 18 1 18 19 31 19 31 2 30 2 30 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 -179.6142 0.2754 -0.1416 -179.9425 1.2724 -176.2868 -179.5791 60.728 -59.737 -67.5272 173.1673 54.3846 166.6534 47.3479 -71.4348 46.7983 -75.1824 167.8742 174.2291 52.2483 -64.6951 -171.1703 -50.1567 67.094 62.395 -176.5914 -59.3406 49.8101 -70.8577 171.7541 168.9979 48.3301 -69.0581 -73.3446 165.9876 48.5994 -13.6228 166.9329 109.4071 -70.0371 -133.838 46.7178 -134.5907 46.5501 101.6808 -77.1784 -10.8785 170.2623 -48.4748 133.9924 74.2507 -103.2821 -170.2668 12.2003 161.9254 -17.9501 -78.3776 101.7469 41.3739 -138.5016 -179.8465 0.0431 -0.342 179.5477 179.7226 -0.5182 0.2401 -180.0007 1.6155 -178.9356 -179.5074 -0.0585 179.1686 -1.5893 0.2391 179.4812 -0.0209 179.7544 -179.7822 -0.007 179.4743 -0.3833 0.0054 -179.8522 -0.3662 179.7806 -179.5745 0.5722 -0.1278 179.9859 179.7282 -0.1581 0.3058 -179.8092 -179.8413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.6946999999998 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-1371.7257 -548.5807 -9.2256 147.8698 4.0273 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 0 305.6946999999998 AuxInfo=1/0/N:21,19,20,17,18,9,13,6,15,7,10,12,16,11,8,14,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,9.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:37ClSOO1NCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s2s9s10;s8;s10;s3s4s8;s2s13;s1s12;s12;s16;s17;s18s19;s3;s6;s6;s7;s7;s8;s9;s9;s13;s15;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.509151 0.000000 5.162100 6.837380 0.000000 4.023882 7.891308 2.326042 0.000000 4.425104 4.593607 2.869449 3.586148 0.000000 5.402551 4.198042 3.211473 3.735151 1.488788 0.000000 4.454586 4.106329 4.296229 4.808513 1.491226 2.466341 0.000000 3.212698 6.060419 2.446321 2.471662 1.487450 2.489119 2.448155 0.000000 6.777760 2.932097 4.166163 5.165460 2.489972 1.547685 3.019265 3.829944 0.000000 5.933884 2.646343 5.220399 5.997989 2.481385 2.820135 1.513582 3.795972 2.553979 0.000000 6.851033 1.807344 5.147895 6.108077 2.800627 2.475023 2.527306 4.265164 1.503777 1.384271 0.000000 2.829574 6.811052 3.047270 3.358230 2.489749 3.834218 2.949290 1.534882 4.946574 4.369792 5.111683 0.000000 6.752060 2.642642 6.589820 7.361092 3.856683 4.248471 2.627516 5.062216 3.805786 1.446357 2.367372 5.395747 0.000000 3.994652 6.919940 1.393107 1.250728 2.521218 2.924062 3.838045 1.543358 4.267692 4.997385 5.130126 2.488793 6.364732 0.000000 8.076949 1.799678 7.416666 8.332092 4.817817 4.892752 3.810365 6.161713 4.038278 2.367490 2.551171 6.616493 1.383281 7.328740 0.000000 1.833248 7.887419 4.243924 3.970212 3.704290 4.999662 3.831964 2.598351 6.193902 5.310701 6.232622 1.413262 6.148987 3.468608 7.467676 0.000000 4.131436 6.775676 3.114718 4.240591 2.948661 4.327347 3.408690 2.547829 5.100473 4.552861 5.210595 1.420423 5.483630 3.189820 6.602340 2.420897 0.000000 2.772772 8.796578 5.210978 5.170186 4.863742 6.250244 4.850184 3.898896 7.320195 6.233492 7.240327 2.473817 6.886188 4.662369 8.215205 1.410194 2.822103 0.000000 4.635098 7.797469 4.325092 5.378367 4.301582 5.714303 4.510632 3.856963 6.404816 5.586673 6.364835 2.466133 6.284647 4.450715 7.421339 2.802799 1.408647 2.446826 0.000000 4.097598 8.753457 5.239701 5.771715 5.101226 6.547732 5.132305 4.387900 7.407545 6.350863 7.294927 2.853744 6.945269 5.060476 8.191836 2.432795 2.445111 1.411762 1.415292 0.000000 6.186898 8.004451 1.484761 2.726885 4.303770 4.375814 5.759222 3.811197 5.228393 6.618567 6.389754 4.350449 8.006352 2.431243 8.752423 5.384391 4.352523 6.250102 5.373017 6.240656 0.000000 5.632866 5.065135 2.570760 3.112237 2.118575 1.103077 3.408752 2.637669 2.172518 3.880250 3.422416 4.035937 5.317962 2.433092 5.919641 5.231211 4.500217 6.491326 5.905969 6.772646 3.489899 0.000000 5.279922 4.418144 4.034141 3.950930 2.166502 1.117980 2.708874 2.873936 2.191291 3.053206 2.832834 4.300143 4.356543 3.416718 5.007516 5.249973 5.052413 6.579145 6.414769 7.076729 5.131593 1.794414 0.000000 3.958600 4.657157 4.866691 4.849477 2.164294 2.871727 1.121638 2.662664 3.655780 2.160565 3.182576 3.254910 3.006919 4.105794 4.224593 3.804215 4.066567 4.911142 5.111072 5.473045 6.288357 3.800509 2.671517 0.000000 4.279992 4.728794 4.527574 5.187168 2.118569 3.401116 1.104976 2.715786 3.901687 2.156829 3.315398 2.589054 2.864894 4.159503 4.153126 3.340035 2.813060 4.110081 3.679263 4.249877 6.011087 4.220605 3.761870 1.786357 0.000000 2.601238 6.423289 3.333527 2.530118 2.169124 2.844141 2.730284 1.115129 4.304367 4.105988 4.661928 2.167312 5.289058 2.115740 6.429548 2.684869 3.451281 4.091002 4.628668 4.884476 4.543488 3.065661 2.784099 2.461733 3.124186 0.000000 7.223075 3.343319 3.855020 5.308515 2.822172 2.178522 3.564723 4.098337 1.107283 3.165386 2.159895 5.049947 4.358966 4.317224 4.527721 6.401765 4.926734 7.424413 6.177076 7.324232 4.799017 2.424724 3.092342 4.395111 4.237451 4.796342 0.000000 7.522751 3.095245 4.863985 5.649081 3.439283 2.181340 3.947554 4.654382 1.107033 3.372837 2.171374 5.903813 4.479479 4.925150 4.478400 7.113534 6.147849 8.302837 7.477213 8.458900 5.739024 2.562586 2.446200 4.398830 4.909882 4.982419 1.785933 0.000000 6.534368 3.698774 7.093979 7.738448 4.352534 4.984057 2.941299 5.343633 4.765797 2.244736 3.395905 5.434682 1.093654 6.768490 2.179476 5.965179 5.552774 6.553165 6.167798 6.644998 8.555314 6.050821 5.032573 3.126556 2.862199 5.486725 5.306716 5.488334 0.000000 8.965608 2.515810 8.481607 9.408121 5.887276 5.974959 4.816118 7.206650 5.075753 3.424230 3.610512 7.584176 2.236964 8.403664 1.088151 8.367464 7.525065 9.031069 8.240963 8.970429 9.816660 6.999414 6.050903 5.162892 5.057600 7.449121 5.524571 5.436248 2.666497 0.000000 4.981562 6.142033 2.670726 4.323242 2.646218 3.857169 3.330839 2.690459 4.400714 4.214980 4.625483 2.152693 5.235058 3.135116 6.193705 3.401696 1.094786 3.916524 2.190204 3.448027 3.919381 3.976946 4.755189 4.199272 2.929787 3.755879 4.051309 5.450174 5.496899 7.140619 0.000000 2.868315 9.681163 6.175086 5.854157 5.799482 7.147261 5.684862 4.770629 8.271226 7.074854 8.146864 3.455826 7.636972 5.513412 8.995626 2.173257 3.915689 1.093715 3.445022 2.186101 7.146741 7.399541 7.366391 5.586208 4.958861 4.770116 8.441179 9.225663 7.199355 9.767088 5.009939 0.000000 5.730099 8.026092 4.816930 6.188935 4.958731 6.312149 5.174741 4.720534 6.800198 6.048894 6.734103 3.453835 6.660228 5.203615 7.680651 3.897837 2.172908 3.440076 1.095054 2.181363 5.748416 6.481842 7.117161 5.907463 4.324327 5.586897 6.421450 7.883591 6.573976 8.442397 2.527610 4.354027 0.000000 4.943927 9.623143 6.227224 6.788691 6.162147 7.617744 6.119408 5.483122 8.420524 7.268752 8.244702 3.948971 7.741285 6.114713 8.968023 3.424861 3.441323 2.171475 2.186727 1.095247 7.140376 7.846575 8.156917 6.457829 5.172719 5.960008 8.296029 9.487033 7.355906 9.677117 4.362526 2.514129 2.522950 0.000000 7.041364 8.027891 2.058635 3.791784 4.748393 4.824266 6.171706 4.503717 5.391310 6.871046 6.540992 4.910284 8.211229 3.309565 8.854700 6.035376 4.603005 6.775243 5.519433 6.545442 1.098637 3.986203 5.714965 6.848779 6.362746 5.367367 4.751169 5.913769 8.805936 9.887061 3.983785 7.728286 5.688001 7.375944 0.000000 5.979231 8.928449 2.131993 2.723590 4.927160 5.182764 6.316074 4.136098 6.176422 7.336145 7.257909 4.423529 8.698216 2.725081 9.548379 5.224321 4.483658 5.965373 5.318426 6.002611 1.102858 4.350932 5.852246 6.758972 6.453678 4.771337 5.805787 6.728238 9.146456 10.611933 4.283308 6.768555 5.736688 6.833482 1.817445 0.000000 6.563045 8.077536 2.135485 2.698102 4.599883 4.327198 6.086051 4.175954 5.189482 6.865700 6.495324 5.009192 8.296689 2.722006 8.969212 6.020558 5.211386 7.022235 6.331268 7.154288 1.103160 3.294386 4.942857 6.514280 6.511462 4.730472 4.859729 5.498431 8.918776 10.044751 4.767140 7.878627 6.767321 8.096315 1.817845 1.796996 0.000000 0.3715846 0.1633537 0.1398181 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= 251 251 251 251 251 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 69122 LenC2= 12075 LenP2D= 37902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.21D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1680.85942916427 -1680.86291771696 -0.003488552695 -1681.20113591493 -0.338218197966 -1681.16280673310 0.038329181831 -1681.30452508404 -0.141718350947 -1681.31626670942 -0.011741625381 -1681.31766405097 -0.001397341545 -1681.31779281178 -0.000128760810 -1681.31780391245 -0.000011100668 -1681.31803627724 -0.000232364792 -1681.31803996416 -0.000003686916 -1681.31803744825 0.000002515902 -1681.31804121125 -0.000003763000 -1681.31804130256 -0.000000091304 -1681.31804130876 -0.000000006205 -1681.31804130912 -0.000000000362 -1681.31804130916 -0.000000000037 -1681.31804130910 0.000000000061 -1681.31804131 18 1.676520933686e+03 -7.864425406170e+03 2.553389779944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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. -8.95604169e-03 3.47110463e-01 8.72257851e-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 17 16 8 8 7 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 0.011951259 -0.017729089 -0.039345192 -0.051647087 -0.025637872 0.015634356 -0.005309043 0.013774288 0.008433782 0.012086997 -0.030508207 -0.020102519 -0.005556470 0.002623150 0.012192508 -0.015818711 0.001344822 0.006166368 -0.015934897 -0.003066172 0.004522758 -0.004124194 0.001174575 -0.003123393 0.002121506 0.004121519 -0.000097155 -0.001427796 -0.001725735 -0.001507996 0.041321714 -0.016842475 -0.008931223 -0.020665570 -0.027763247 -0.009304743 0.001246793 0.006161046 -0.001413752 -0.003419707 0.029585791 0.006263381 -0.005263692 0.037506005 -0.003418420 0.001999661 0.021011197 0.025345670 0.004915332 0.013284766 0.023372021 0.012652383 0.008784333 -0.004193150 -0.002947276 0.004024424 0.010053269 0.005637240 0.007976846 0.003170511 0.007519329 -0.017334828 0.013365535 0.010207134 -0.000365165 0.001965791 -0.001841872 -0.001094700 -0.012549464 0.003992347 0.001791688 -0.014275764 0.009751059 -0.000338132 0.003469404 0.008310887 -0.002083291 -0.012559554 0.001635115 -0.004236370 0.005800935 -0.003038998 -0.006267908 -0.002913558 0.002272574 0.006454828 -0.001023981 -0.003713329 0.002829016 0.000552137 -0.005906659 -0.007889194 -0.005118165 0.003773395 0.000287960 -0.004536805 -0.001636094 0.002608865 0.005592079 0.004146099 0.004831641 0.001159480 -0.001815104 0.004621281 0.004273115 0.005037677 -0.004585203 -0.003639640 -0.000512002 -0.007330457 -0.003278624 0.051647087 0.012807816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1681.34770509720 -1681.34772433864 -0.000019241439 -1681.34772390277 0.000000435867 -1681.34772456103 -0.000000658259 -1681.34772457066 -0.000000009629 -1681.34772458348 -0.000000012818 -1681.34772458386 -0.000000000378 -1681.34772458387 -0.000000000015 -1681.34772458392 -0.000000000043 -1681.34772458 9 1.674954251650e+03 -7.778737745246e+03 2.511564457180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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 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 -100.706474 -88.109634 -18.815662 -18.768751 -14.006495 -10.036310 -9.974051 -9.959028 -9.956827 -9.937707 -9.931486 -9.930457 -9.929112 -9.925068 -9.923944 -9.923720 -9.918246 -9.916329 -9.911910 -9.910576 -9.906721 -9.185470 -7.711202 -7.011114 -6.997600 -6.997184 -5.733112 -5.728378 -5.722787 -1.017404 -0.938536 -0.863112 -0.815525 -0.800030 -0.763724 -0.732754 -0.705253 -0.689756 -0.675220 -0.671113 -0.650558 -0.633138 -0.586372 -0.564021 -0.553792 -0.544543 -0.517228 -0.508383 -0.475629 -0.462444 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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 0.74384 1.22401 0.97485 1.00972 1.08927 0.93053 1.80228 1.80221 1.78296 0.22759 0.22743 0.22895 0.91451 0.91541 0.67013 0.96324 0.94982 0.60037 0.74105 1.22734 0.97795 1.00730 1.08876 0.85339 1.79624 1.79379 1.80559 0.21073 0.21100 0.20976 0.67736 0.64684 0.79069 0.47120 0.42347 0.82025 1.13242 0.85925 0.95240 0.89772 1.22036 1.12793 1.06299 0.43394 0.33348 0.23475 1.13254 0.85912 0.97825 0.85388 1.03376 1.13371 1.20580 0.31858 0.32515 0.36717 1.15942 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0.85757 0.90408 0.19302 0.11176 0.10511 1.17438 0.81406 0.75365 0.52190 0.84804 0.84990 0.91879 0.18220 0.12255 0.04458 1.17440 0.81413 0.75323 0.53353 0.83023 0.84956 0.93094 0.10929 0.09696 0.15644 1.17443 0.81415 0.75640 0.54212 0.83845 0.86236 0.89969 0.16026 0.17543 0.00604 1.17437 0.81431 0.75185 0.67332 0.91995 0.77899 0.92975 0.17148 0.10319 0.18501 0.51815 0.24825 0.51117 0.28198 0.50837 0.28403 0.51303 0.23422 0.50516 0.23083 0.50899 0.25107 0.51006 0.27387 0.51205 0.23860 0.50804 0.22834 0.50843 0.20216 0.51145 0.23241 0.51503 0.25183 0.51473 0.25011 0.51294 0.25279 0.50940 0.24368 0.50971 0.24890 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 Cl S O O N 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 -0.057098 0.247291 -0.255253 -0.207967 -0.142074 -0.376073 -0.436259 -0.234981 -0.454967 0.511882 -0.441095 0.513867 -0.265820 0.168891 -0.535523 -0.375264 -0.319459 -0.230037 -0.248715 -0.229333 -0.502226 0.233597 0.206842 0.207601 0.252746 0.264017 0.239933 0.216073 0.249356 0.263619 0.289407 0.256135 0.233146 0.235169 0.234269 0.246916 0.241388 0.00000 7.22971730e-02 2.38396940e-01 1.03674953e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1838 0.6059 2.6352 2.7102 -140.3324 -122.6539 -136.9294 5.4818 10.8665 -7.0307 -7.0271 10.6513 -3.6242 5.4818 10.8665 -7.0307 79.8720 -28.0178 69.7936 22.1962 40.5115 37.8993 32.5238 -12.8436 49.9708 -9.6061 -6914.5145 -2351.1324 -1221.7675 -67.8069 154.9801 1.5206 35.3449 158.0821 145.0210 -1364.8340 -1433.2434 -592.3266 -1.8929 146.9416 8.7033 0 -1681.3477246 7.448E-9 4.861E-5 -5.2244988,7.9190004,-2.6945017,4.0755958,8.0790101,-5.2271775 C01 [X(C16H16Cl1N1O2S1)] 0.0722972 0.2383969 1.0367495 @ 0.000008204 -0.000018502 -0.000062791 -0.000037939 0.000022659 0.000017273 -0.000012423 0.000069290 -0.000082397 -0.000075466 0.000080954 0.000074879 -0.000035228 -0.000009519 0.000014611 0.000033580 -0.000024111 -0.000059243 0.000063190 0.000022775 -0.000062302 0.000083232 -0.000085191 0.000037354 -0.000063544 -0.000036708 0.000028581 -0.000049121 0.000024740 0.000054007 0.000100851 0.000013652 -0.000065150 0.000137715 0.000114006 -0.000136042 -0.000058419 0.000011981 -0.000023831 0.000055388 -0.000060334 -0.000016413 0.000061291 0.000000685 -0.000012184 -0.000106914 -0.000043292 0.000190499 -0.000086619 -0.000100609 -0.000015051 0.000016523 -0.000005177 -0.000060269 -0.000006713 -0.000000485 0.000001548 0.000006961 0.000013861 -0.000009310 0.000060418 -0.000095979 -0.000014197 -0.000032524 0.000019442 0.000005052 -0.000006645 0.000011661 0.000032341 -0.000012629 -0.000037415 0.000051753 -0.000020290 -0.000005325 -0.000001280 -0.000010678 0.000015061 0.000018671 0.000005296 0.000011857 -0.000011968 0.000002278 0.000015854 -0.000003135 0.000012125 -0.000011662 -0.000002217 -0.000019753 -0.000029827 0.000012392 0.000032290 0.000047374 0.000025688 -0.000004820 0.000006000 0.000020763 0.000007924 0.000009471 -0.000002354 -0.000006834 -0.000005098 0.000007331 -0.000002722 0.000002649 0.000004804 -0.000017298 0.000030904 0.000023905 -0.000020687 0.000024360 0.000018683 305.6946999999998 AuxInfo=1/0/N:21,19,20,17,18,9,13,6,15,7,10,12,16,11,8,14,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,9.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:37ClSOO1NCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s2s9s10;s8;s10;s3s4s8;s2s13;s1s12;s12;s16;s17;s18s19;s3;s6;s6;s7;s7;s8;s9;s9;s13;s15;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000002806 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H16ClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.6946999999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,9,13,6,15,7,10,12,16,11,8,14,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,9.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:37ClSOO1NCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s2s9s10;s8;s10;s3s4s8;s2s13;s1s12;s12;s16;s17;s18s19;s3;s6;s6;s7;s7;s8;s9;s9;s13;s15;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9994.inp" -scrdir="/scratch/" chk=000002806-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 000002806 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 35 32 16 16 14 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 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000266 0.000069 0.050006 0.016210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.557639e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1910.8712557549 258 592 258 84 84 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 37 37 37 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 0 305.6946999999998 AuxInfo=1/0/N:21,19,20,17,18,9,13,6,15,7,10,12,16,11,8,14,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,9.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:37ClSOO1NCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s2s9s10;s8;s10;s3s4s8;s2s13;s1s12;s12;s16;s17;s18s19;s3;s6;s6;s7;s7;s8;s9;s9;s13;s15;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.509152 0.000000 5.162101 6.837380 0.000000 4.023882 7.891308 2.326043 0.000000 4.425104 4.593607 2.869449 3.586149 0.000000 5.402551 4.198042 3.211473 3.735151 1.488788 0.000000 4.454587 4.106328 4.296229 4.808514 1.491226 2.466341 0.000000 3.212698 6.060419 2.446321 2.471662 1.487450 2.489119 2.448156 0.000000 6.777760 2.932097 4.166163 5.165460 2.489972 1.547686 3.019265 3.829945 0.000000 5.933883 2.646344 5.220399 5.997989 2.481385 2.820134 1.513581 3.795972 2.553979 0.000000 6.851033 1.807343 5.147895 6.108077 2.800627 2.475023 2.527305 4.265164 1.503777 1.384271 0.000000 2.829574 6.811052 3.047270 3.358230 2.489748 3.834218 2.949290 1.534882 4.946574 4.369791 5.111683 0.000000 6.752061 2.642642 6.589821 7.361092 3.856683 4.248471 2.627516 5.062216 3.805786 1.446358 2.367372 5.395747 0.000000 3.994652 6.919940 1.393107 1.250729 2.521218 2.924062 3.838045 1.543357 4.267692 4.997385 5.130126 2.488792 6.364732 0.000000 8.076949 1.799678 7.416667 8.332092 4.817816 4.892752 3.810365 6.161713 4.038278 2.367491 2.551171 6.616493 1.383280 7.328740 0.000000 1.833248 7.887419 4.243924 3.970213 3.704290 4.999662 3.831965 2.598351 6.193902 5.310700 6.232622 1.413262 6.148987 3.468608 7.467676 0.000000 4.131437 6.775677 3.114718 4.240591 2.948661 4.327347 3.408691 2.547829 5.100473 4.552861 5.210595 1.420424 5.483631 3.189820 6.602341 2.420897 0.000000 2.772771 8.796578 5.210978 5.170186 4.863742 6.250244 4.850185 3.898896 7.320195 6.233491 7.240327 2.473817 6.886189 4.662368 8.215205 1.410193 2.822103 0.000000 4.635098 7.797470 4.325092 5.378367 4.301582 5.714303 4.510633 3.856963 6.404816 5.586674 6.364836 2.466133 6.284647 4.450715 7.421340 2.802799 1.408647 2.446827 0.000000 4.097597 8.753458 5.239701 5.771715 5.101226 6.547732 5.132305 4.387900 7.407545 6.350863 7.294927 2.853744 6.945269 5.060475 8.191836 2.432795 2.445112 1.411763 1.415292 0.000000 6.186898 8.004451 1.484761 2.726885 4.303770 4.375814 5.759223 3.811196 5.228393 6.618567 6.389755 4.350449 8.006352 2.431244 8.752424 5.384392 4.352522 6.250102 5.373016 6.240657 0.000000 5.632867 5.065136 2.570759 3.112236 2.118576 1.103078 3.408753 2.637670 2.172519 3.880250 3.422417 4.035937 5.317963 2.433092 5.919641 5.231212 4.500217 6.491326 5.905969 6.772646 3.489899 0.000000 5.279922 4.418144 4.034141 3.950929 2.166502 1.117979 2.708874 2.873936 2.191291 3.053205 2.832834 4.300143 4.356544 3.416717 5.007516 5.249973 5.052413 6.579145 6.414769 7.076729 5.131593 1.794414 0.000000 3.958600 4.657157 4.866691 4.849476 2.164294 2.871726 1.121638 2.662664 3.655780 2.160564 3.182576 3.254910 3.006920 4.105793 4.224593 3.804215 4.066567 4.911142 5.111072 5.473045 6.288356 3.800509 2.671517 0.000000 4.279992 4.728794 4.527574 5.187168 2.118568 3.401115 1.104976 2.715786 3.901686 2.156828 3.315398 2.589055 2.864894 4.159502 4.153125 3.340035 2.813061 4.110081 3.679264 4.249878 6.011087 4.220605 3.761870 1.786357 0.000000 2.601239 6.423288 3.333527 2.530118 2.169124 2.844140 2.730285 1.115129 4.304367 4.105987 4.661927 2.167313 5.289058 2.115739 6.429548 2.684869 3.451282 4.091002 4.628669 4.884477 4.543488 3.065660 2.784098 2.461732 3.124186 0.000000 7.223075 3.343319 3.855020 5.308515 2.822172 2.178522 3.564722 4.098337 1.107283 3.165385 2.159895 5.049947 4.358967 4.317224 4.527721 6.401765 4.926734 7.424413 6.177076 7.324233 4.799017 2.424724 3.092342 4.395111 4.237451 4.796341 0.000000 7.522751 3.095244 4.863986 5.649081 3.439283 2.181340 3.947553 4.654382 1.107033 3.372837 2.171374 5.903813 4.479479 4.925150 4.478400 7.113534 6.147849 8.302838 7.477213 8.458901 5.739025 2.562586 2.446200 4.398829 4.909882 4.982419 1.785933 0.000000 6.534368 3.698775 7.093980 7.738448 4.352533 4.984057 2.941299 5.343633 4.765797 2.244737 3.395905 5.434682 1.093654 6.768490 2.179475 5.965179 5.552775 6.553165 6.167799 6.644998 8.555315 6.050822 5.032574 3.126556 2.862199 5.486725 5.306716 5.488334 0.000000 8.965609 2.515811 8.481608 9.408121 5.887276 5.974960 4.816118 7.206651 5.075753 3.424232 3.610512 7.584176 2.236964 8.403665 1.088151 8.367465 7.525066 9.031069 8.240964 8.970430 9.816660 6.999415 6.050904 5.162892 5.057600 7.449121 5.524571 5.436248 2.666497 0.000000 4.981562 6.142034 2.670727 4.323242 2.646217 3.857169 3.330839 2.690459 4.400714 4.214980 4.625484 2.152693 5.235059 3.135116 6.193705 3.401697 1.094786 3.916524 2.190204 3.448028 3.919381 3.976946 4.755189 4.199272 2.929788 3.755879 4.051310 5.450174 5.496900 7.140619 0.000000 2.868315 9.681163 6.175086 5.854157 5.799481 7.147260 5.684862 4.770628 8.271225 7.074853 8.146863 3.455825 7.636971 5.513412 8.995626 2.173256 3.915689 1.093714 3.445022 2.186100 7.146740 7.399541 7.366391 5.586208 4.958861 4.770116 8.441179 9.225663 7.199354 9.767088 5.009939 0.000000 5.730099 8.026093 4.816930 6.188936 4.958730 6.312149 5.174741 4.720534 6.800198 6.048895 6.734103 3.453835 6.660229 5.203615 7.680651 3.897837 2.172908 3.440077 1.095054 2.181363 5.748417 6.481843 7.117161 5.907463 4.324328 5.586897 6.421450 7.883592 6.573977 8.442397 2.527610 4.354026 0.000000 4.943927 9.623143 6.227224 6.788691 6.162147 7.617744 6.119408 5.483122 8.420525 7.268753 8.244703 3.948971 7.741286 6.114713 8.968023 3.424861 3.441324 2.171476 2.186727 1.095247 7.140376 7.846576 8.156917 6.457830 5.172720 5.960008 8.296030 9.487033 7.355907 9.677118 4.362527 2.514129 2.522950 0.000000 7.041364 8.027891 2.058636 3.791785 4.748394 4.824266 6.171707 4.503717 5.391310 6.871045 6.540992 4.910285 8.211230 3.309566 8.854700 6.035376 4.603004 6.775243 5.519433 6.545442 1.098637 3.986203 5.714964 6.848778 6.362746 5.367367 4.751169 5.913769 8.805937 9.887061 3.983785 7.728286 5.688002 7.375944 0.000000 5.979231 8.928449 2.131993 2.723590 4.927160 5.182764 6.316074 4.136097 6.176423 7.336144 7.257909 4.423529 8.698217 2.725082 9.548380 5.224321 4.483658 5.965373 5.318426 6.002611 1.102858 4.350932 5.852246 6.758971 6.453679 4.771337 5.805788 6.728239 9.146456 10.611934 4.283308 6.768555 5.736688 6.833483 1.817446 0.000000 6.563045 8.077536 2.135484 2.698102 4.599883 4.327198 6.086051 4.175953 5.189482 6.865699 6.495324 5.009191 8.296689 2.722006 8.969212 6.020558 5.211386 7.022234 6.331267 7.154288 1.103161 3.294385 4.942856 6.514279 6.511461 4.730472 4.859729 5.498432 8.918776 10.044751 4.767140 7.878627 6.767321 8.096315 1.817845 1.796996 0.000000 C16H16ClNO2S 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 0 305.6946999999998 AuxInfo=1/0/N:21,19,20,17,18,9,13,6,15,7,10,12,16,11,8,14,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.3,9.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:37ClSOO1NCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s2s9s10;s8;s10;s3s4s8;s2s13;s1s12;s12;s16;s17;s18s19;s3;s6;s6;s7;s7;s8;s9;s9;s13;s15;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3715845 0.1633536 0.1398181 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= 13861 NPrTT= 69122 LenC2= 12075 LenP2D= 37902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.21D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1680.92251784289 -1680.86718454340 0.055333299497 -1681.21274722867 -0.345562685277 -1681.01375429534 0.198992933336 -1681.32491255600 -0.311158260663 -1681.34477241350 -0.019859857494 -1681.34737596396 -0.002603550466 -1681.34757855578 -0.000202591822 -1681.34760022911 -0.000021673325 -1681.34760250517 -0.000002276062 -1681.34772672681 -0.000124221644 -1681.34772987886 -0.000003152043 -1681.34772830656 0.000001572300 -1681.34773029192 -0.000001985364 -1681.34773032818 -0.000000036259 -1681.34773033019 -0.000000002013 -1681.34773033044 -0.000000000246 -1681.34773033043 0.000000000004 -1681.34773033045 -0.000000000014 -1681.34773033 19 1.674954207646e+03 -7.778737670973e+03 2.511564477241e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221836 IEndB= 221836 NGot= 402653184 MDV= 402514811 LenX= 402514811 LenY= 402447806 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652552 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= 790000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 113 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 3.25D+02 8.34D+00. AX will form 113 AO Fock derivatives at one time. 113 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.11D+02 3.08D+00. 112 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 6.47D-01 8.68D-02. 111 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 6.88D-04 3.15D-03. 89 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.31D-07 2.47D-05. 11 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.33D-11 4.18D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 4.84D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 552 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.592 17.298 204.780 9.404 -5.143 174.194 373.291 56.069 377.132 48.706 -8.738 357.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5505S 2017-04-13T02:41:38.000+02:00 -100.70647 -88.10965 -18.81566 -18.76874 -14.00650 -10.03630 -9.97405 -9.95902 -9.95683 -9.93769 -9.93149 -9.93045 -9.92912 -9.92507 -9.92395 -9.92372 -9.91824 -9.91632 -9.91191 -9.91058 -9.90673 -9.18547 -7.71122 -7.01111 -6.99760 -6.99718 -5.73312 -5.72839 -5.72280 -1.01740 -0.93853 -0.86311 -0.81552 -0.80003 -0.76372 -0.73275 -0.70525 -0.68976 -0.67522 -0.67111 -0.65056 -0.63314 -0.58637 -0.56402 -0.55379 -0.54454 -0.51723 -0.50838 -0.47563 -0.46244 -0.46040 -0.44245 -0.43917 -0.43258 -0.41947 -0.41536 -0.41170 -0.40479 -0.39892 -0.38694 -0.38059 -0.37908 -0.37209 -0.36202 -0.35686 -0.35037 -0.34401 -0.34223 -0.32771 -0.32051 -0.31509 -0.31455 -0.30743 -0.30258 -0.29369 -0.29304 -0.27231 -0.26547 -0.24666 -0.23074 -0.22376 -0.21771 -0.19618 -0.17860 -0.07215 -0.05096 -0.04186 -0.03899 -0.01938 0.00339 0.02539 0.03275 0.05325 0.07680 0.08094 0.09545 0.09562 0.10251 0.10845 0.11660 0.12034 0.12757 0.13237 0.13802 0.14549 0.15168 0.15398 0.15707 0.15960 0.16241 0.16452 0.17364 0.17938 0.18508 0.19569 0.20003 0.20234 0.20706 0.21222 0.22713 0.22884 0.24053 0.24414 0.25151 0.25588 0.26173 0.26917 0.28000 0.28972 0.29115 0.29510 0.30174 0.30846 0.31434 0.32749 0.33086 0.33479 0.34234 0.34661 0.34885 0.35553 0.35612 0.36952 0.37626 0.37886 0.38475 0.38825 0.39333 0.40009 0.40187 0.41824 0.42333 0.43151 0.44200 0.44388 0.45615 0.45980 0.46443 0.48460 0.49002 0.49372 0.50619 0.51027 0.52026 0.53637 0.55132 0.55201 0.56128 0.57506 0.58182 0.59098 0.60280 0.62030 0.62168 0.62868 0.65251 0.67597 0.67925 0.69309 0.70579 0.71804 0.72942 0.73885 0.74898 0.76116 0.77610 0.81026 0.82329 0.82924 0.83777 0.84262 0.86710 0.88286 0.90160 0.90729 0.91802 0.92386 0.92862 0.95337 0.97455 0.98583 0.99822 1.01046 1.02443 1.04032 1.05314 1.06321 1.07919 1.08483 1.10052 1.11922 1.13947 1.14521 1.15456 1.16234 1.17548 1.18745 1.22825 1.25506 1.27993 1.31277 1.32164 1.35005 1.41238 1.47232 1.49832 1.66601 1.69484 1.75968 5.09931 5.12635 5.24209 5.88180 5.91153 5.92935 7.44160 8.86451 22.29580 22.38702 22.47648 22.50017 22.50881 22.53263 22.56350 22.57476 22.61468 22.64287 22.65374 22.66811 22.68961 22.70061 22.75584 22.77351 31.55760 41.50662 41.55200 191.70247 217.77281 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 Cl S O O N 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 -0.057047 0.247442 -0.255295 -0.208025 -0.142239 -0.375913 -0.436247 -0.234706 -0.454948 0.512142 -0.441520 0.514079 -0.265859 0.168945 -0.535568 -0.375401 -0.319554 -0.230078 -0.248684 -0.229303 -0.502209 0.233578 0.206794 0.207607 0.252726 0.263907 0.239947 0.216062 0.249396 0.263620 0.289353 0.256153 0.233139 0.235152 0.234270 0.246903 0.241381 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 Cl S O O N C C C C C C C C C C C C C C C C -0.057047 0.247442 -0.255295 -0.208025 -0.142239 0.064460 0.024086 0.029201 0.001061 0.512142 -0.441520 0.514079 -0.016463 0.168945 -0.271948 -0.375401 -0.030202 0.026075 -0.015545 0.005849 0.220344 -0.00004 -1.68176284e-02 5.69380498e-03 1.06615513e+00 2.26591913e+02 1.72976625e+01 2.04780103e+02 9.40372789e+00 -5.14293283e+00 1.74194165e+02 -4.6681 -3.0759 -0.9832 -0.0019 -0.0017 5.7577 19.9422 34.6375 42.1347 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9154 34.6218 42.0890 51.6145 60.4525 70.3873 108.0667 111.7361 139.4343 150.3308 175.0958 192.1685 205.9657 234.3904 244.3625 266.5439 288.9189 311.8555 325.2070 367.0039 394.3435 406.0113 435.7313 455.3965 464.7930 504.9292 525.6204 572.4426 587.1498 619.2499 639.7649 662.1411 696.8545 702.0580 706.0150 708.5206 742.1105 765.1248 777.9959 784.7158 830.5847 846.1858 875.2719 876.6657 897.3042 958.4127 963.5720 976.4822 992.5526 993.8293 1004.2917 1014.2378 1038.5333 1048.9172 1078.3057 1100.4251 1111.8890 1122.7482 1131.7640 1146.5296 1170.3231 1178.8811 1187.0893 1192.1089 1199.3621 1215.0371 1230.2574 1257.3560 1276.5220 1303.0605 1311.8044 1329.4724 1335.4787 1371.8590 1382.4348 1404.3138 1421.1468 1425.3444 1449.0314 1452.1799 1458.3556 1463.3640 1464.6882 1474.4722 1489.1130 1574.7905 1598.6688 1601.1107 1633.3902 2834.2351 2881.2046 2921.0033 2983.5234 3004.5046 3024.9511 3035.6436 3058.4518 3106.4737 3136.5884 3151.5972 3151.8801 3164.0781 3164.9124 3175.6353 3239.1503 9.3539 5.5415 5.2267 5.2710 5.5429 3.8660 1.3182 2.7249 4.6257 4.4441 5.8280 4.2951 4.4767 4.0749 5.9690 2.3979 4.3625 5.3489 3.6152 3.8106 6.2977 6.6666 3.8215 3.4542 4.9501 5.2883 4.9148 6.0769 3.1972 4.4952 5.3063 6.5268 5.2711 4.4391 4.4142 1.3427 3.7697 1.5468 3.6397 3.5423 3.7706 4.2192 1.4090 1.3014 2.4812 1.7281 2.3268 2.9743 1.3623 2.7858 2.5249 6.1153 2.1164 2.1799 1.3215 2.4642 1.2719 1.8153 3.5558 1.4427 1.0859 2.7976 1.9122 1.5481 2.3040 1.4874 1.4422 1.6389 1.3313 1.3489 1.4699 1.4644 1.5122 1.8733 3.9288 2.2946 1.1834 2.1136 1.1140 1.0502 2.3474 1.0660 1.0876 1.1158 5.9487 6.2906 6.6004 7.0335 8.9653 1.0715 1.0711 1.0813 1.0594 1.0296 1.0855 1.1007 1.0896 1.1045 1.0859 1.1038 1.0916 1.0924 1.0952 1.0996 1.0993 0.0022 0.0039 0.0055 0.0083 0.0119 0.0113 0.0091 0.0200 0.0530 0.0592 0.1053 0.0935 0.1119 0.1319 0.2100 0.1004 0.2146 0.3065 0.2253 0.3024 0.5770 0.6475 0.4275 0.4221 0.6301 0.7944 0.8000 1.1733 0.6494 1.0156 1.2796 1.6860 1.5081 1.2891 1.2964 0.3971 1.2232 0.5335 1.2980 1.2852 1.5326 1.7800 0.6360 0.5893 1.1770 0.9352 1.2729 1.6709 0.7908 1.6211 1.5004 3.7064 1.3449 1.4131 0.9053 1.7581 0.9265 1.3482 2.6835 1.1174 0.8763 2.2907 1.5877 1.2962 1.9527 1.2938 1.2861 1.5266 1.2781 1.3494 1.4903 1.5250 1.5890 2.0772 4.4238 2.6661 1.4082 2.5299 1.3781 1.3049 2.9415 1.3449 1.3747 1.4293 7.7719 9.1915 9.9389 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