Gaussian 09 GINC-KIMIK2065 CBGUSER 000294785 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 333.70479999999975 0 1 AuxInfo=1/0/N:23,21,22,15,9,17,11,18,19,14,8,20,10,16,12,13,7,1,6,5,3,4,2/E:(2,3)(8,9)(21,22)/CRV:2.3,3.3,4.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:39ClSO1O1O1NC3CCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s6;;s7s9;s9;s5s8s11;s2;s7;s10;s1s14;s15s16;s13;s13;;s18s20;s19s20;s20;s8;s8;s9;s9;s11;s11;s14;s15;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29757.inp" -scrdir="/scratch/" chk=000294785.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 32 16 16 16 14 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 34.9688527 31.9720718 15.9949146 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 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 0 2 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 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 1 2 2 2 2 5 6 6 7 7 8 8 8 9 9 9 9 10 11 11 11 13 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 22 23 23 23 16 3 4 6 13 12 7 8 10 14 12 24 25 10 11 26 27 15 12 28 29 18 19 16 30 17 31 17 32 21 33 22 34 21 22 23 35 36 37 38 39 1.7266 1.4458 1.4507 1.744 1.7169 1.2097 1.4418 1.4729 1.4138 1.4061 1.5339 1.1263 1.1173 1.5 1.5282 1.1228 1.1095 1.4026 1.5123 1.1107 1.1139 1.4014 1.3999 1.3935 1.0915 1.3967 1.0909 1.3962 1.0897 1.3928 1.0967 1.3946 1.0962 1.4077 1.4057 1.4908 1.0888 1.0887 1.0986 1.1016 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 7 6 6 10 6 6 6 12 12 24 10 10 10 11 11 26 7 7 9 9 9 9 12 12 28 5 5 8 2 2 18 7 7 16 10 10 17 1 1 14 15 15 16 13 13 21 13 13 22 21 21 22 18 18 20 19 19 20 20 20 20 37 37 38 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 23 23 23 4 6 13 6 13 13 7 8 8 10 14 14 12 24 25 24 25 25 11 26 27 26 27 27 9 15 15 12 28 29 28 29 29 8 11 11 18 19 19 16 30 30 17 31 31 14 17 17 16 32 32 21 33 33 22 34 34 22 23 23 20 35 35 20 36 36 37 38 39 38 39 39 119.9424 104.8609 110.7377 107.3895 109.6656 102.6634 118.1598 117.2593 116.5866 122.8986 116.6139 120.486 118.0177 107.6666 109.1582 108.1396 107.6945 105.4746 111.8949 109.7437 110.9571 110.4949 109.1839 104.3055 120.5544 119.022 120.4216 114.4552 110.4497 109.2807 108.7551 108.2161 105.2592 118.9066 120.7744 120.0817 120.1657 120.0088 119.8219 118.6061 120.3527 121.0411 121.0868 119.642 119.2709 118.8654 118.9966 122.1379 118.658 120.6792 120.6627 120.2129 119.9505 119.8356 120.2407 120.0663 119.6916 119.5223 119.7942 120.6833 120.1132 119.9606 119.9263 120.0842 119.8183 120.0972 113.1527 111.0803 111.6385 106.8865 106.883 106.8459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 3 3 4 4 13 13 3 3 4 4 6 6 2 2 8 8 2 2 2 7 7 7 6 6 14 14 6 6 10 10 6 6 24 24 25 25 11 11 26 26 27 27 10 10 10 26 26 26 27 27 27 7 7 9 9 9 9 28 28 29 29 2 2 19 19 2 2 18 18 7 7 30 30 10 10 31 31 1 1 14 14 13 13 33 33 13 13 34 34 22 22 23 23 21 21 23 23 21 21 21 22 22 22 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 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 20 20 20 20 20 20 20 20 20 20 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 8 8 8 8 8 8 10 10 10 10 14 14 14 14 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 7 8 7 8 7 8 18 19 18 19 18 19 10 14 10 14 12 24 25 12 24 25 9 15 9 15 16 30 16 30 5 11 5 11 5 11 7 15 7 15 7 15 12 28 29 12 28 29 12 28 29 17 31 17 31 5 8 5 8 5 8 21 33 21 33 22 34 22 34 1 17 1 17 16 32 16 32 15 32 15 32 20 35 20 35 20 36 20 36 18 35 18 35 19 36 19 36 37 38 39 37 38 39 -174.8329 37.2952 56.541 -91.3309 -59.0413 153.0867 -151.1181 28.1961 -16.5245 162.7897 97.4035 -83.2823 -84.1894 95.3747 63.8962 -116.5397 78.7438 -43.9123 -157.9343 -69.6346 167.7093 53.6873 0.0226 179.5009 -179.5251 -0.0469 -179.073 1.0073 0.5023 -179.4174 -136.5324 49.0195 -14.1159 171.436 99.4141 -75.034 -66.6431 113.886 56.3922 -123.0788 171.1376 -8.3333 78.5848 -44.5459 -159.8878 -44.0238 -167.1545 77.5036 -158.1876 78.6817 -36.6602 -0.3628 179.824 179.1162 -0.6971 131.3187 -54.3384 -104.6418 69.7011 9.2088 -176.4482 -179.9482 0.419 0.7363 -178.8965 179.9158 -0.5222 -0.7676 178.7943 179.5544 -0.5737 -0.5264 179.3455 0.3018 -179.7899 -179.8843 0.0241 -179.952 0.1397 0.1763 -179.7321 -0.2071 179.7861 179.4261 -0.5807 0.2694 -179.9286 -179.2942 0.5078 -0.2911 179.7157 179.5428 -0.4504 0.26 -179.5414 -179.5723 0.6262 174.314 -65.4596 53.6872 -5.8541 114.3723 -126.4809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 79930 LenC2= 13974 LenP2D= 43606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.50D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00674 0.00744 0.00886 0.01152 0.01357 0.01457 0.01505 0.01556 0.01702 0.01795 0.01869 0.02023 0.02073 0.02080 0.02086 0.02093 0.02095 0.02111 0.02126 0.02130 0.02137 0.02140 0.02155 0.02167 0.02837 0.03541 0.04088 0.04911 0.05370 0.05929 0.06349 0.07188 0.07309 0.09331 0.09432 0.09789 0.09987 0.10373 0.10955 0.11477 0.12242 0.12792 0.13041 0.14744 0.15865 0.15979 0.15997 0.15999 0.16000 0.16000 0.16001 0.16002 0.16016 0.16083 0.17991 0.18798 0.19724 0.21471 0.22001 0.22419 0.22708 0.23264 0.23609 0.24278 0.24388 0.24909 0.24990 0.25002 0.25029 0.25666 0.28070 0.28806 0.29091 0.30684 0.31027 0.31289 0.31914 0.31988 0.32177 0.32536 0.32587 0.32716 0.33457 0.33553 0.33703 0.33950 0.34045 0.34106 0.34537 0.34657 0.34720 0.34844 0.34949 0.34966 0.37935 0.39750 0.41224 0.41601 0.41832 0.43826 0.44701 0.44934 0.45611 0.45832 0.45989 0.46495 0.48695 0.49867 0.96481 1.00135 RFO step: Lambda=-3.61312419D-07. 1 2 0.00093392 0.00000048 0.00000121 0.00000117 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 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 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 D103 3.44830 3.07690 3.09276 3.71190 3.54702 2.38093 2.71115 2.79336 2.70296 2.68628 2.92600 2.09096 2.09958 2.86785 2.93683 2.09094 2.08724 2.67619 2.88261 2.09977 2.08706 2.65332 2.65181 2.65179 2.06544 2.67087 2.07099 2.66028 2.06689 2.66657 2.06844 2.66987 2.06830 2.68557 2.68414 2.86736 2.07130 2.07057 2.08377 2.09048 2.08875 2.10853 1.81285 1.91237 1.97178 1.87485 1.75026 1.97274 1.92984 2.14333 2.16358 2.01599 2.10355 2.14760 1.87477 1.84476 1.86007 1.85962 1.86000 1.99740 1.91346 1.89590 1.91133 1.87566 1.86517 2.12161 2.05767 2.10371 2.03516 1.90387 1.92069 1.87371 1.85757 1.86517 2.05174 2.10445 2.12353 2.06233 2.06243 2.15783 2.08463 2.07206 2.12639 2.13164 2.07778 2.07364 2.08038 2.08195 2.12085 2.06761 2.11030 2.10525 2.05229 2.10040 2.13036 2.05212 2.10736 2.12351 2.07236 2.10020 2.11062 2.11615 2.08080 2.08623 2.11552 2.08144 2.08622 1.94942 1.93693 1.94084 1.88073 1.88408 1.86856 3.06620 0.58732 0.75077 -1.72810 -1.23963 2.56468 -2.59046 0.51549 -0.27015 2.83580 1.79299 -1.38425 -1.44638 1.68255 0.94018 -2.21408 1.45041 -0.71569 -2.69651 -0.95204 -3.11814 1.18423 0.04064 -3.12197 -3.08769 0.03288 3.13223 0.00665 -0.02155 3.13605 -2.64032 0.59014 -0.46763 2.76283 1.51342 -1.53931 -1.12025 2.04291 1.03490 -2.08513 3.06723 -0.05280 1.29245 -0.83262 -2.87362 -0.86384 -2.98891 1.25328 -2.88378 1.27433 -0.76667 -0.02317 3.13567 3.09762 -0.02672 2.45270 -0.78041 -1.68966 1.36042 0.30260 -2.93051 3.11658 -0.00743 0.01273 -3.11128 -3.11460 0.00556 -0.01075 3.10941 -3.13984 -0.00069 -0.01477 3.12438 0.00184 -3.13242 3.12622 -0.00804 -3.13352 0.00076 0.01052 -3.13839 -0.00293 3.13966 3.12077 -0.01984 -0.00108 3.13668 -3.12103 0.01673 -0.00804 3.13256 3.13638 -0.00620 0.01011 -3.12764 -3.13433 0.01110 3.03894 -1.14514 0.93288 -0.09975 1.99935 -2.20581 -0.00002 0.00002 -0.00013 -0.00007 0.00023 -0.00017 -0.00013 -0.00005 0.00002 0.00004 -0.00005 0.00003 0.00001 0.00003 0.00003 0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00004 -0.00005 0.00001 0.00006 -0.00002 -0.00003 0.00005 0.00002 0.00003 -0.00005 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00006 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 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-0.00028 -0.00004 0.00031 0.00004 0.00033 0.00005 0.00023 0.00002 0.00009 -0.00011 -0.00003 0.00002 -0.00005 0.00001 -0.00011 -0.00016 0.00010 0.00005 0.00014 0.00011 -0.00010 -0.00013 -0.00023 -0.00019 0.00004 0.00008 -0.00006 -0.00003 -0.00002 0.00001 0.00011 0.00007 0.00007 0.00002 0.00032 0.00035 0.00037 0.00037 0.00040 0.00041 0.00014 0.00008 -0.00015 0.00065 0.00109 -0.00013 -0.00054 -0.00025 0.00016 0.00011 -0.00016 0.00015 0.00003 -0.00001 0.00008 0.00003 0.00002 -0.00017 0.00000 -0.00004 0.00002 -0.00013 -0.00015 -0.00001 0.00000 0.00012 -0.00002 -0.00009 -0.00002 0.00008 -0.00002 0.00008 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 0.00002 0.00000 0.00001 0.00028 -0.00012 -0.00017 -0.00014 0.00006 0.00005 -0.00032 -0.00051 0.00038 0.00011 0.00018 -0.00030 0.00018 -0.00003 0.00027 0.00004 -0.00005 -0.00055 -0.00026 0.00008 0.00020 0.00014 0.00006 -0.00022 -0.00047 0.00028 0.00020 -0.00018 -0.00010 0.00011 0.00026 0.00000 -0.00008 0.00009 -0.00004 -0.00007 -0.00018 -0.00018 0.00036 0.00002 0.00010 -0.00012 -0.00007 0.00000 0.00007 -0.00010 -0.00009 0.00019 -0.00012 0.00008 0.00004 -0.00020 0.00023 -0.00004 -0.00017 0.00011 0.00006 0.00014 -0.00013 -0.00001 -0.00005 0.00006 0.00000 -0.00007 0.00006 0.00000 0.00010 0.00007 0.00005 -0.00008 -0.00012 -0.00003 0.00028 0.00064 0.00012 0.00048 0.00008 0.00044 -0.00081 -0.00078 -0.00052 -0.00050 -0.00064 -0.00062 0.00095 0.00038 0.00010 -0.00047 0.00037 0.00019 0.00070 0.00114 0.00096 0.00147 -0.00039 -0.00026 0.00021 0.00034 0.00018 0.00031 -0.00036 -0.00024 -0.00157 -0.00134 -0.00143 -0.00119 -0.00206 -0.00182 -0.00034 -0.00048 -0.00028 -0.00042 -0.00039 -0.00052 0.00101 0.00086 0.00096 0.00098 0.00083 0.00093 0.00113 0.00098 0.00108 -0.00010 -0.00008 0.00002 0.00004 0.00032 0.00009 0.00028 0.00004 0.00031 0.00007 -0.00006 0.00009 -0.00007 0.00008 -0.00002 0.00009 -0.00001 0.00010 0.00014 0.00015 0.00001 0.00002 -0.00012 0.00001 -0.00014 -0.00001 0.00010 -0.00002 0.00009 -0.00003 0.00008 -0.00002 -0.00007 -0.00016 0.00010 0.00002 -0.00002 -0.00010 0.00000 0.00010 -0.00004 0.00006 -0.00009 -0.00002 -0.00005 0.00003 0.00043 0.00044 0.00048 0.00039 0.00040 0.00044 3.44844 3.07698 3.09262 3.71255 3.54810 2.38081 2.71061 2.79312 2.70312 2.68638 2.92584 2.09111 2.09961 2.86785 2.93691 2.09096 2.08726 2.67603 2.88261 2.09973 2.08708 2.65319 2.65166 2.65178 2.06544 2.67098 2.07097 2.66019 2.06686 2.66665 2.06843 2.66995 2.06829 2.68556 2.68412 2.86732 2.07128 2.07055 2.08379 2.09048 2.08876 2.10881 1.81273 1.91220 1.97164 1.87491 1.75031 1.97242 1.92934 2.14371 2.16369 2.01617 2.10325 2.14779 1.87475 1.84504 1.86011 1.85958 1.85945 1.99714 1.91355 1.89609 1.91147 1.87571 1.86495 2.12113 2.05795 2.10391 2.03498 1.90377 1.92080 1.87398 1.85756 1.86509 2.05183 2.10442 2.12346 2.06216 2.06225 2.15819 2.08464 2.07215 2.12627 2.13157 2.07778 2.07371 2.08029 2.08186 2.12104 2.06749 2.11039 2.10529 2.05210 2.10063 2.13032 2.05194 2.10747 2.12357 2.07250 2.10007 2.11061 2.11610 2.08086 2.08623 2.11546 2.08150 2.08622 1.94952 1.93699 1.94089 1.88065 1.88395 1.86853 3.06648 0.58796 0.75089 -1.72762 -1.23956 2.56512 -2.59126 0.51470 -0.27067 2.83529 1.79235 -1.38487 -1.44543 1.68293 0.94028 -2.21455 1.45078 -0.71551 -2.69581 -0.95090 -3.11718 1.18570 0.04025 -3.12223 -3.08748 0.03322 3.13242 0.00696 -0.02191 3.13581 -2.64189 0.58880 -0.46905 2.76164 1.51136 -1.54113 -1.12060 2.04243 1.03461 -2.08554 3.06684 -0.05332 1.29346 -0.83176 -2.87266 -0.86286 -2.98808 1.25420 -2.88265 1.27531 -0.76559 -0.02328 3.13559 3.09764 -0.02667 2.45302 -0.78033 -1.68938 1.36046 0.30291 -2.93044 3.11652 -0.00735 0.01266 -3.11121 -3.11463 0.00565 -0.01077 3.10951 -3.13970 -0.00054 -0.01476 3.12440 0.00172 -3.13241 3.12608 -0.00805 -3.13341 0.00074 0.01061 -3.13842 -0.00285 3.13964 3.12070 -0.02000 -0.00099 3.13670 -3.12105 0.01663 -0.00804 3.13266 3.13634 -0.00614 0.01002 -3.12766 -3.13438 0.01112 3.03937 -1.14470 0.93337 -0.09936 1.99975 -2.20537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000030 0.003254 0.000934 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.838199e-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 R40 R41 1 2 2 2 2 5 6 6 7 7 8 8 8 9 9 9 9 10 11 11 11 13 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 22 23 23 23 16 3 4 6 13 12 7 8 10 14 12 24 25 10 11 26 27 15 12 28 29 18 19 16 30 17 31 17 32 21 33 22 34 21 22 23 35 36 37 38 39 1.8248 1.6282 1.6366 1.9643 1.877 1.2599 1.4347 1.4782 1.4303 1.4215 1.5484 1.1065 1.111 1.5176 1.5541 1.1065 1.1045 1.4162 1.5254 1.1111 1.1044 1.4041 1.4033 1.4033 1.093 1.4134 1.0959 1.4078 1.0938 1.4111 1.0946 1.4128 1.0945 1.4211 1.4204 1.5173 1.0961 1.0957 1.1027 1.1062 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 2 2 7 6 6 10 6 6 6 12 12 24 10 10 10 11 11 26 7 7 9 9 9 9 12 12 28 5 5 8 2 2 18 7 7 16 10 10 17 1 1 14 15 15 16 13 13 21 13 13 22 21 21 22 18 18 20 19 19 20 20 20 20 37 37 38 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 23 23 23 4 6 13 6 13 13 7 8 8 10 14 14 12 24 25 24 25 25 11 26 27 26 27 27 9 15 15 12 28 29 28 29 29 8 11 11 18 19 19 16 30 30 17 31 31 14 17 17 16 32 32 21 33 33 22 34 34 22 23 23 20 35 35 20 36 36 37 38 39 38 39 39 120.8101 103.8686 109.5706 112.9745 107.421 100.2828 113.0299 110.5718 122.804 123.9639 115.5077 120.5245 123.0485 107.4166 105.6972 106.574 106.5486 106.5699 114.4424 109.6333 108.627 109.5112 107.4673 106.8664 121.5592 117.8959 120.5339 116.6063 109.0835 110.0477 107.3559 106.4308 106.8666 117.5563 120.5763 121.6691 118.1631 118.1683 123.6346 119.4402 118.72 121.8331 122.134 119.0482 118.8106 119.1972 119.2868 121.5159 118.4653 120.9114 120.622 117.5877 120.3439 122.0604 117.5776 120.7428 121.6679 118.7378 120.3325 120.9295 121.2463 119.2213 119.5323 121.2105 119.2575 119.5316 111.6936 110.9778 111.2017 107.7577 107.9495 107.0607 -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|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 3 3 4 4 13 13 3 3 4 4 6 6 2 2 8 8 2 2 2 7 7 7 6 6 14 14 6 6 10 10 6 6 24 24 25 25 11 11 26 26 27 27 10 10 10 26 26 26 27 27 27 7 7 9 9 9 9 28 28 29 29 2 2 19 19 2 2 18 18 7 7 30 30 10 10 31 31 1 1 14 14 13 13 33 33 13 13 34 34 22 22 23 23 21 21 23 23 21 21 21 22 22 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 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 20 20 20 20 20 20 20 20 20 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 8 8 8 8 8 8 10 10 10 10 14 14 14 14 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 7 8 7 8 7 8 18 19 18 19 18 19 10 14 10 14 12 24 25 12 24 25 9 15 9 15 16 30 16 30 5 11 5 11 5 11 7 15 7 15 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 333.70479999999975 AuxInfo=1/0/N:23,21,22,15,9,17,11,18,19,14,8,20,10,16,12,13,7,1,6,5,3,4,2/E:(2,3)(8,9)(21,22)/CRV:2.3,3.3,4.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:39ClSO1O1O1NC3CCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s6;;s7s9;s9;s5s8s11;s2;s7;s10;s1s14;s15s16;s13;s13;;s18s20;s19s20;s20;s8;s8;s9;s9;s11;s11;s14;s15;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.071858 0.000000 7.161316 1.445826 0.000000 6.588573 1.450696 2.507734 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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 0.74381 1.22405 0.97430 1.00998 1.08651 0.92367 1.79564 1.79459 1.79882 0.22774 0.22751 0.22758 0.83487 0.82501 0.87424 0.80478 0.76356 0.87487 0.74090 1.22756 0.97521 1.00565 1.15220 0.38817 1.80001 1.79988 1.79942 0.20837 0.20802 0.20790 0.75127 0.74675 0.74240 0.48177 0.35617 0.31283 1.13252 0.85904 0.95766 1.02574 1.23835 1.00616 1.16923 0.45367 0.29185 0.40806 1.13250 0.85908 0.95330 1.01991 1.19584 1.22354 1.00043 0.42870 0.45527 0.27780 1.13248 0.85918 0.97898 0.83340 1.19716 1.10746 1.09266 0.35888 0.22229 0.36841 1.15928 0.83084 0.80142 0.86481 1.03189 0.91565 1.10941 0.33093 0.16091 0.35930 1.17434 0.81384 0.75387 0.36586 0.89137 0.81774 0.87671 0.04850 -0.11034 0.03276 1.17431 0.81411 0.72967 0.68429 0.81668 0.94322 0.88186 0.07931 0.25477 0.14826 1.17418 0.81414 0.71321 0.74133 0.89598 0.91639 0.88830 0.15251 0.20945 0.14276 1.17437 0.81379 0.76029 0.36686 0.84867 0.92697 0.82304 -0.01881 -0.14942 -0.02439 1.17424 0.81415 0.72713 0.64589 0.89528 0.90582 0.89052 0.16352 0.13462 0.15145 1.17463 0.81386 0.80010 0.32155 0.84147 0.86274 0.76586 0.06295 0.04001 0.09282 1.17418 0.81385 0.74541 0.52875 0.85980 0.89341 0.93718 -0.00292 0.11984 0.02524 1.17436 0.81387 0.75408 0.53703 0.87167 0.90724 0.85129 0.21596 -0.05064 0.22717 1.17436 0.81399 0.75334 0.55438 0.86398 0.92108 0.84611 0.22641 0.04942 0.23416 1.17436 0.81394 0.75173 0.63937 0.84946 0.89048 0.86314 0.08288 -0.02328 0.12284 1.17436 0.81404 0.75325 0.51469 0.84654 0.95308 0.83088 0.07165 0.17254 0.10136 1.17438 0.81396 0.75571 0.53622 0.91154 0.81420 0.89215 0.07142 0.08308 0.17637 1.17438 0.81398 0.75534 0.53632 0.88905 0.84531 0.88369 0.01494 0.19162 0.13200 1.17443 0.81399 0.76601 0.36701 0.88519 0.81792 0.87414 -0.08237 0.02963 -0.13330 1.17435 0.81402 0.75179 0.54812 0.89038 0.84894 0.89351 0.06088 0.21413 0.14719 1.17436 0.81403 0.75323 0.54329 0.90028 0.83593 0.89309 0.16599 0.15482 0.17748 1.17415 0.81430 0.72391 0.72943 0.89129 0.92326 0.94007 0.15871 0.21190 0.24896 0.49429 0.20735 0.50273 0.24541 0.49510 0.19997 0.51281 0.25465 0.50601 0.26802 0.50574 0.23871 0.51040 0.20095 0.51725 0.23144 0.51384 0.22778 0.50840 0.21159 0.50931 0.21381 0.51688 0.23363 0.51726 0.23070 0.51242 0.25517 0.50740 0.24897 0.50856 0.25259 3.4136 -6.1696 0.1607 7.0529 -128.2581 -173.2367 -145.1405 11.7525 4.1854 8.1928 20.6203 -24.3583 3.7380 11.7525 4.1854 8.1928 80.9262 -93.5103 -71.1927 25.5500 -67.7623 -35.4409 -3.0278 0.3012 -49.0539 11.0235 -5267.5732 -3995.6510 -956.5573 447.2539 108.0155 533.2695 155.1511 -22.6014 179.1989 -1729.8678 -1025.1301 -802.5982 59.8547 47.3692 116.3558 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 0 333.70479999999975 AuxInfo=1/0/N:23,21,22,15,9,17,11,18,19,14,8,20,10,16,12,13,7,1,6,5,3,4,2/E:(2,3)(8,9)(21,22)/CRV:2.3,3.3,4.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:39ClSO1O1O1NC3CCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s6;;s7s9;s9;s5s8s11;s2;s7;s10;s1s14;s15s16;s13;s13;;s18s20;s19s20;s20;s8;s8;s9;s9;s11;s11;s14;s15;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.217523 0.000000 7.544998 1.628225 0.000000 6.655251 1.636619 2.838911 0.000000 8.498085 4.467891 4.183375 4.901218 0.000000 5.199310 1.964253 2.835951 3.007719 3.720011 0.000000 4.119049 2.849829 4.111735 3.334280 4.536595 1.434680 0.000000 6.361838 2.843205 3.005237 3.819535 2.406220 1.478185 2.557579 0.000000 6.179165 3.762563 4.803807 3.303435 3.691552 3.028320 2.573169 3.205020 0.000000 4.662592 3.627140 4.929389 3.494418 4.548345 2.529244 1.430346 3.228257 1.517602 0.000000 7.006804 4.293186 4.881849 4.228458 2.422730 3.240978 3.232532 2.684100 1.554105 2.582666 0.000000 7.284586 3.683744 3.829870 4.102651 1.259935 2.660612 3.306376 1.548372 2.620218 3.308015 1.525411 0.000000 5.459529 1.877000 2.867348 2.835678 6.191849 2.949185 3.428022 4.189956 5.110168 4.479292 5.846871 5.325019 0.000000 2.792336 3.654696 4.933003 4.281363 5.814546 2.415677 1.421516 3.634710 3.875126 2.476289 4.568282 4.612818 3.488916 0.000000 4.108099 4.839064 6.251951 4.550404 5.831384 3.786593 2.438627 4.559380 2.548033 1.416181 3.654388 4.610263 5.355015 2.815350 0.000000 1.824761 4.851303 6.246037 5.158338 6.844530 3.712469 2.439422 4.849843 4.354691 2.837866 5.224381 5.602071 4.567815 1.403267 2.424055 0.000000 2.797282 5.368278 6.833886 5.297436 6.874385 4.269545 2.838101 5.247983 3.860634 2.476377 4.875084 5.624343 5.414777 2.452801 1.413362 1.407761 0.000000 5.119064 2.825302 4.079153 3.069855 7.159537 3.830932 3.824993 5.211367 5.373620 4.623559 6.410002 6.187380 1.404076 3.677933 5.193418 4.381877 5.108330 0.000000 5.833392 2.824729 3.177693 4.102498 6.705779 3.568099 4.255013 4.609726 6.198622 5.506232 6.713340 5.956272 1.403276 4.087321 6.392409 5.238691 6.302578 2.474530 0.000000 5.509224 4.675348 5.432228 5.390645 8.889983 5.407679 5.532250 6.710152 7.571118 6.620905 8.432226 7.984343 2.798653 4.891911 7.078707 5.524602 6.613651 2.468046 2.468472 0.000000 5.136614 4.135727 5.216641 4.465911 8.462224 4.989310 4.901475 6.390837 6.673552 5.769104 7.719593 7.482085 2.407836 4.397632 6.141914 4.896947 5.771271 1.411087 2.836061 1.421144 0.000000 5.843048 4.136771 4.556238 5.222435 8.088642 4.795228 5.242462 5.918771 7.348516 6.492094 7.972560 7.296631 2.408520 4.743926 7.175089 5.670317 6.841383 2.836310 1.412835 1.420386 2.445038 0.000000 6.089406 6.192662 6.901831 6.854682 10.374811 6.848688 6.878748 8.151891 8.984379 7.949321 9.879640 9.458458 4.315962 6.065042 8.256030 6.496397 7.614628 3.853982 3.859861 1.517340 2.549503 2.556423 0.000000 7.123959 2.795372 2.346056 3.981859 2.498945 2.094867 3.435848 1.106487 4.081713 4.213450 3.531313 2.144573 4.158747 4.402268 5.575807 5.714167 6.227199 5.360123 4.369442 6.683887 6.507693 5.731439 8.128883 0.000000 6.163592 3.764653 3.905578 4.828118 2.869978 2.075605 2.856403 1.111049 3.822650 3.605183 3.136658 2.147528 4.818120 3.647538 4.760685 4.795928 5.280121 5.838834 5.041251 7.082966 6.891730 6.241266 8.444417 1.777620 0.000000 6.612970 3.122324 4.147290 2.363396 3.749830 3.006505 2.869389 3.296965 1.106476 2.157733 2.188191 2.809911 4.599167 4.194348 3.260505 4.824772 4.476412 4.857477 5.770022 7.168833 6.226755 6.955573 8.618768 3.940669 4.159345 0.000000 6.602832 4.742611 5.822747 4.021512 4.453057 4.104557 3.461857 4.274854 1.104521 2.143333 2.160021 3.513962 6.014306 4.617328 2.596346 4.812011 4.007448 6.096932 7.175119 8.365652 7.360271 8.267214 9.735116 5.155435 4.821521 1.775790 0.000000 6.756576 5.051118 5.680092 5.129378 2.968706 3.645772 3.409055 3.066829 2.186106 2.745478 1.111148 2.138401 6.430876 4.554031 3.537840 5.051807 4.647475 6.975872 7.210712 8.862725 8.203504 8.404238 10.255963 4.032447 3.129800 3.096024 2.573705 0.000000 8.041341 5.010607 5.449098 4.732805 2.499819 4.226889 4.284901 3.551775 2.193573 3.508085 1.104425 2.121247 6.684591 5.639614 4.455709 6.242956 5.767486 7.224434 7.591551 9.341219 8.576660 8.886596 10.808873 4.221270 4.049971 2.605546 2.395554 1.779472 0.000000 2.945849 3.689160 4.763862 4.645874 6.140662 2.586516 2.169911 3.788334 4.740813 3.456142 5.278706 5.032724 3.162739 1.092984 3.908105 2.186713 3.450469 3.550955 3.399508 4.257057 4.069660 3.942505 5.387156 4.345524 3.708485 4.943507 5.580460 5.293245 6.362818 0.000000 4.963146 5.626380 7.013549 5.092926 6.206755 4.689297 3.433587 5.303103 2.741793 2.171122 3.849376 5.064836 6.275348 3.911198 1.095922 3.413979 2.165998 6.037033 7.386019 8.031908 7.006219 8.186275 9.195312 6.328239 5.540926 3.501259 2.324278 3.702428 4.428018 5.004003 0.000000 2.930587 6.411289 7.905248 6.238116 7.863989 5.362897 3.931847 6.319188 4.733963 3.466134 5.762567 6.626841 6.355802 3.442439 2.186810 2.178687 1.093750 5.901183 7.235443 7.287120 6.418160 7.651524 8.147976 7.312366 6.306326 5.376467 4.684906 5.454060 6.581885 4.355344 2.503483 0.000000 5.265358 2.930323 4.367067 2.581630 7.052736 3.955766 3.734151 5.311955 4.832512 4.199381 6.042747 6.045954 2.173093 3.798741 4.677778 4.320144 4.750396 1.094574 3.455445 3.469778 2.197495 3.930396 4.745485 5.583724 6.028622 4.261821 5.416122 6.657983 6.774827 3.980269 5.386915 5.495994 0.000000 6.440505 2.936952 2.762894 4.440675 6.228843 3.505680 4.483329 4.232658 6.340433 5.779546 6.603320 5.631947 2.176546 4.478013 6.807288 5.759837 6.822431 3.458313 1.094499 3.467503 3.930190 2.194921 4.749628 3.784666 4.602464 5.938851 7.385960 7.090998 7.453919 3.744955 7.803169 7.812290 4.345077 0.000000 5.270593 4.993727 6.174839 5.044731 9.285522 5.823612 5.535302 7.261970 7.156789 6.225412 8.338338 8.259861 3.403811 4.968950 6.390952 5.194400 5.930373 2.168571 3.932143 2.180981 1.096087 3.439270 2.750839 7.460161 7.769104 6.723273 7.715924 8.805868 9.166995 4.778068 7.163067 6.420776 2.527430 5.026219 0.000000 6.450742 4.994709 5.161653 6.202229 8.673816 5.527256 6.066985 6.512946 8.249648 7.384777 8.752126 7.960122 3.404186 5.508640 8.082818 6.445534 7.694082 3.931980 2.170214 2.179973 3.439006 1.095700 2.762411 6.226550 6.722699 7.892009 9.205704 9.137566 9.678138 4.587503 9.121920 8.492184 5.025978 2.523116 4.346228 0.000000 6.709827 6.682988 7.178862 7.526563 10.723320 7.289148 7.463277 8.491142 9.660495 8.636927 10.432558 9.876946 4.836961 6.642855 9.024478 7.176131 8.381483 4.646368 4.074497 2.180633 3.469606 2.664389 1.102684 8.367370 8.714078 9.305097 10.477500 10.789573 11.376783 5.834860 10.007644 8.952500 5.623323 4.776850 3.819391 2.410070 0.000000 5.456115 6.669878 7.537297 7.284892 10.725976 7.080512 6.907925 8.432799 9.094551 7.930529 10.036342 9.731332 4.819374 5.920050 8.059915 6.134252 7.254374 4.229356 4.478488 2.174378 2.906498 3.253477 1.106232 8.538081 8.635616 8.841632 9.786519 10.313966 11.005106 5.281353 8.987112 7.668790 5.023915 5.385780 2.877769 3.477226 1.784302 0.000000 6.865058 6.667998 7.381655 7.133718 11.003368 7.545092 7.562965 8.868283 9.489257 8.532215 10.473130 10.099732 4.827819 6.839598 8.815197 7.217875 8.225982 4.179358 4.534218 2.176494 2.828970 3.323155 1.105316 8.823203 9.257108 9.034906 10.185609 10.921785 11.349398 6.262211 9.690354 8.718031 4.940127 5.457628 2.730757 3.585387 1.785739 1.778465 0.000000 0.2780384 0.1872278 0.1292747 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 269 269 270 270 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 15931 NPrTT= 79930 LenC2= 13765 LenP2D= 42578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.14D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 265 266 266 267 268 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1793.62740307388 -1793.25333271805 0.374070355826 -1793.90434628991 -0.651013571856 -1794.13986353031 -0.235517240404 -1794.25465727651 -0.114793746196 -1794.32071318502 -0.066055908513 -1794.32580527426 -0.005092089241 -1794.32672659360 -0.000921319343 -1794.32680664944 -0.000080055835 -1794.32682258538 -0.000015935945 -1794.32682502749 -0.000002442106 -1794.32693796965 -0.000112942161 -1794.32694163094 -0.000003661286 -1794.32693988629 0.000001744648 -1794.32694208923 -0.000002202939 -1794.32694213822 -0.000000048988 -1794.32694213988 -0.000000001663 -1794.32694214005 -0.000000000166 -1794.32694214009 -0.000000000047 -1794.32694214003 0.000000000067 -1794.32694214 20 1.789662346625e+03 -8.853862313362e+03 2.953298322538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253816 IEndB= 253816 NGot= 402653184 MDV= 402493571 LenX= 402493571 LenY= 402415846 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34300657e+00 -2.42732633e+00 6.32192498e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 16 8 8 8 7 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 0.027990864 -0.031019962 0.020811861 0.015007346 -0.095354118 0.058206389 0.013898022 0.164922969 0.084025407 -0.061178041 -0.007465057 -0.173164907 -0.033297053 0.069350158 0.005942462 -0.030008255 -0.032484694 0.027539758 0.010490936 0.002804720 0.003731348 0.011470485 0.015028376 0.014742618 0.006008018 0.003833301 -0.019750720 -0.001756492 0.004953166 -0.007802881 -0.017298571 0.000717581 -0.005671998 0.022049105 -0.051749298 -0.000458813 0.055630873 -0.032234816 0.001930519 0.000189290 0.003251836 0.000964107 -0.004179344 -0.002571459 -0.002510688 -0.013277141 0.013771669 -0.009458144 -0.002541732 -0.006899456 -0.002822820 -0.013662568 -0.001921242 -0.013226487 -0.007076010 0.012363719 0.012851251 0.004997924 -0.002697517 0.000375914 0.001663904 -0.000058263 0.000148117 0.001309101 0.000232293 0.000209006 0.012654983 -0.006907308 0.000871974 -0.006125175 -0.008904536 -0.006086494 0.003607711 -0.000792377 -0.005391375 -0.006138315 -0.004937664 0.006946309 0.000449261 -0.002488623 0.005076286 0.002289895 -0.001122478 0.000412640 0.005229289 0.002064259 0.004376875 0.000325245 0.001493181 0.000302098 -0.002059180 -0.000138338 -0.002255344 0.000558321 -0.003097267 -0.000107302 -0.000833090 0.001377626 0.001127852 -0.001400342 0.000452111 -0.000936580 0.001114641 -0.002690226 -0.003092240 0.002806854 0.000593425 0.002860220 0.000388229 0.001965483 0.002937139 -0.000406569 -0.003470096 -0.000279254 0.001107582 -0.000171079 -0.003374105 0.173164907 0.029626598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1794.41086729364 -1794.41088855268 -0.000021259038 -1794.41086299765 0.000025555031 -1794.41089276183 -0.000029764185 -1794.41089380250 -0.000001040671 -1794.41089388544 -0.000000082937 -1794.41089390311 -0.000000017673 -1794.41089390605 -0.000000002939 -1794.41089390617 -0.000000000118 -1794.41089390626 -0.000000000089 -1794.41089391 10 1.787464437030e+03 -8.683090643029e+03 2.869675958963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253816 IEndB= 253816 NGot= 402653184 MDV= 402493571 LenX= 402493571 LenY= 402415846 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 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 -100.714896 -88.299089 -18.776129 -18.774472 -18.765213 -14.049787 -9.998500 -9.983012 -9.969789 -9.968016 -9.951083 -9.948008 -9.943325 -9.942449 -9.942147 -9.939481 -9.936598 -9.934891 -9.933841 -9.933772 -9.919311 -9.917824 -9.912595 -9.193874 -7.890475 -7.019674 -7.005902 -7.005547 -5.910519 -5.908607 -5.907390 -0.978378 -0.961448 -0.887244 -0.867749 -0.819865 -0.815678 -0.776257 -0.741588 -0.736264 -0.709061 -0.708437 -0.688188 -0.674943 -0.641677 -0.616137 -0.605014 -0.582314 -0.573541 -0.550889 -0.536397 -0.503685 -0.499024 -0.471781 -0.462793 -0.457342 -0.449524 -0.441235 -0.433821 -0.424900 -0.417147 -0.408971 -0.407357 -0.406803 -0.400772 -0.395717 -0.390316 -0.381210 -0.372192 -0.366003 -0.362237 -0.353176 -0.351907 -0.343655 -0.341925 -0.333145 -0.329475 -0.320237 -0.309105 -0.302059 -0.281377 -0.277398 -0.263259 -0.259853 -0.255515 -0.252793 -0.248791 -0.244838 -0.233156 -0.227965 -0.196209 -0.120578 -0.084333 -0.078141 -0.068188 -0.061547 -0.058387 -0.029952 -0.024048 -0.007404 0.008756 0.064951 0.068431 0.076565 0.086043 0.092059 0.094990 0.100725 0.104085 0.116469 0.122766 0.125963 0.129859 0.132565 0.133701 0.135641 0.143483 0.146901 0.151033 0.156007 0.162027 0.165247 0.171311 0.173326 0.182638 0.190827 0.200206 0.211845 0.222508 0.227564 0.235319 0.239373 0.242418 0.249326 0.259742 0.264173 0.267514 0.285795 0.289141 0.292097 0.300083 0.308082 0.310108 0.315881 0.318209 0.323563 0.326175 0.329173 0.333857 0.336806 0.346887 0.349928 0.354944 0.366562 0.371006 0.373674 0.379235 0.381407 0.384572 0.391949 0.393835 0.396842 0.403913 0.406224 0.416179 0.431941 0.437051 0.442640 0.448790 0.466929 0.476878 0.481124 0.487982 0.494168 0.509102 0.511224 0.514035 0.521707 0.532455 0.568147 0.585127 0.586196 0.592484 0.594728 0.599224 0.607437 0.622362 0.624225 0.639899 0.654271 0.655460 0.684343 0.684826 0.692315 0.699715 0.717607 0.728616 0.734707 0.746992 0.761945 0.766168 0.781128 0.784638 0.798677 0.815666 0.826822 0.842064 0.849618 0.873885 0.877351 0.884911 0.905539 0.922316 0.925554 0.937322 0.944679 0.963942 0.980560 0.985841 0.997180 1.009732 1.018301 1.041829 1.048683 1.051834 1.069806 1.085934 1.105095 1.112570 1.134680 1.165723 1.174881 1.186435 1.205958 1.225532 1.254393 1.261363 1.310499 1.316997 1.347330 1.382494 1.401847 1.433637 1.457596 1.483760 1.610577 1.656315 5.093378 5.131315 5.164299 5.864702 5.896626 5.900182 7.437320 8.800439 22.263403 22.286270 22.412115 22.505635 22.511798 22.547544 22.561598 22.586726 22.591924 22.606687 22.631137 22.661609 22.667318 22.673837 22.680409 22.752520 22.770699 31.532557 41.432034 41.442401 41.527813 191.682408 217.702629 137.016893 121.097952 29.118590 29.118708 29.116926 22.047651 15.956950 15.956143 15.955146 15.953144 15.956233 15.956745 15.954489 15.954391 15.954395 15.954712 15.953079 15.955018 15.954859 15.954494 15.955865 15.956149 15.955871 21.398148 18.406830 20.479091 20.497580 20.497646 17.468631 17.474794 17.476948 2.567113 2.631251 2.851048 1.847446 1.992395 1.533654 2.120477 1.697583 1.664576 1.636456 1.653876 1.919738 1.976829 1.601589 2.029399 1.782793 1.465958 1.500256 1.545119 1.580669 1.502854 1.502831 1.611567 1.423394 1.360027 1.394737 1.465760 1.581190 1.438251 1.270843 1.502160 1.199561 1.322294 2.350011 0.955775 1.739508 1.434529 1.431818 1.595168 1.217233 1.302876 1.346676 1.421728 1.508664 1.417195 1.350196 1.620885 1.657323 1.800835 2.340687 1.830245 1.634028 1.905660 1.549832 1.549494 2.036400 2.110869 1.849349 1.921850 2.225619 2.762675 1.976031 1.932531 1.436197 1.587519 1.964850 2.638425 2.579857 2.734847 2.852006 1.773633 1.741652 1.108259 1.379575 1.223067 1.346334 1.416041 1.275332 1.142195 1.212990 1.370557 1.306126 1.367119 1.302771 1.258682 1.601183 1.405983 1.334776 1.427643 0.963316 1.434126 1.347689 1.248152 1.328206 1.249699 1.199156 1.344304 1.492121 1.458126 1.419861 1.486632 1.325451 1.216121 1.277441 1.362239 1.342845 1.597493 1.400808 1.587900 1.686178 1.733997 1.854294 1.918067 1.571766 1.814339 1.753498 1.358079 1.781704 2.346290 1.980079 1.998348 2.045876 1.812425 2.015890 1.619157 1.971788 2.016493 2.091907 2.190916 1.851879 1.714294 1.908823 2.124805 1.993253 2.118137 1.796417 2.313119 1.851891 2.065769 2.121966 2.274136 2.004808 2.132381 2.393974 2.521138 2.047970 2.806049 2.026295 2.029981 2.342433 2.540658 2.970138 2.815749 3.256333 2.548702 2.158805 2.529078 2.440646 2.437633 2.288592 2.480170 3.016444 2.380277 2.488415 2.552934 2.454159 2.515733 2.462131 2.548761 2.540040 2.412838 2.679721 2.630844 2.764840 2.580803 2.647333 2.656539 3.046645 2.825347 2.673455 2.842607 2.961068 2.918546 2.967025 2.936040 3.053829 2.993372 2.970400 2.965546 2.982270 3.001697 3.102489 2.751085 2.891395 3.092564 2.808062 3.301665 2.695262 2.681147 2.753696 2.906272 2.944951 2.731182 3.003522 2.677362 2.678000 2.897142 2.775020 3.024722 2.903864 3.792982 3.101200 3.464271 4.553616 4.703491 5.125146 13.892068 13.839034 13.849198 16.518639 16.514956 16.579757 29.757391 34.862106 57.409508 57.406333 57.415671 57.410702 57.407371 57.407865 57.405955 57.400392 57.404314 57.390180 57.383791 57.386514 57.404300 57.391098 57.394759 57.383375 57.386642 80.067560 105.853665 105.851933 105.844650 495.456504 561.925991 1.787464437030D+03 PT7636.500S 2018-04-17T06:09:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl S O O O N 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 -0.011533 1.095501 -0.542287 -0.546364 -0.150890 -0.564453 0.335354 -0.526488 -0.648259 0.478619 -0.502619 0.224011 -0.094750 -0.302042 -0.437241 -0.164918 -0.232383 -0.229027 -0.236634 0.487347 -0.343313 -0.412519 -0.815982 0.298366 0.251863 0.304931 0.232540 0.225968 0.255552 0.288656 0.251314 0.258376 0.280013 0.276878 0.249482 0.252046 0.232408 0.243623 0.238852 0.00000 -14.04979 -9.99850 -9.98301 -9.96979 -9.96802 -9.95108 -9.94801 -9.94332 -9.94245 -9.94215 -9.93948 -9.93660 -9.93489 -9.93384 -9.93377 -9.91931 -9.91782 -9.91259 -9.19387 -7.89047 -7.01967 -7.00590 -7.00555 -5.91052 -5.90861 -5.90739 -0.97838 -0.96145 -0.88724 -0.86775 -0.81987 -0.81568 -0.77626 -0.74159 -0.73626 -0.70906 -0.70844 -0.68819 -0.67494 -0.64168 -0.61614 -0.60501 -0.58231 -0.57354 -0.55089 -0.53640 -0.50369 -0.49902 -0.47178 -0.46279 -0.45734 -0.44952 -0.44123 -0.43382 -0.42490 -0.41715 -0.40897 -0.40736 -0.40680 -0.40077 -0.39572 -0.39032 -0.38121 -0.37219 -0.36600 -0.36224 -0.35318 -0.35191 -0.34365 -0.34192 -0.33314 -0.32947 -0.32024 -0.30911 -0.30206 -0.28138 -0.27740 -0.26326 -0.25985 -0.25551 -0.25279 -0.24879 -0.24484 -0.23316 -0.22796 -0.19621 -0.12058 -0.08433 -0.07814 -0.06819 -0.06155 -0.05839 -0.02995 -0.02405 -0.00740 0.00876 0.06495 0.06843 0.07656 0.08604 0.09206 0.09499 0.10072 0.10408 0.11647 0.12277 0.12596 0.12986 0.13256 0.13370 0.13564 0.14348 0.14690 0.15103 0.15601 0.16203 0.16525 0.17131 0.17333 0.18264 0.19083 0.20021 0.21185 0.22251 0.22756 0.23532 0.23937 0.24242 0.24933 0.25974 0.26417 0.26751 0.28579 0.28914 0.29210 0.30008 0.30808 0.31011 0.31588 0.31821 0.32356 0.32617 0.32917 0.33386 0.33681 0.34689 0.34993 0.35494 0.36656 0.37101 0.37367 0.37923 0.38141 0.38457 0.39195 0.39384 0.39684 0.40391 0.40622 0.41618 0.43194 0.43705 0.44264 0.44879 0.46693 0.47688 0.48112 0.48798 0.49417 0.50910 0.51122 0.51403 0.52171 0.53246 0.56815 0.58513 0.58620 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74383 1.22402 0.97463 1.01031 1.08850 0.92708 1.79459 1.79296 1.79994 0.22814 0.22805 0.22786 0.81735 0.79900 0.88394 0.81578 0.77360 0.92273 0.74109 1.22728 0.97899 1.00383 1.14499 0.61124 1.79784 1.79635 1.79555 0.20987 0.20899 0.20901 0.70106 0.69249 0.68361 0.54486 0.38362 0.35861 1.13287 0.85887 0.98193 1.01839 1.22709 0.87565 1.15416 0.49872 0.31068 0.46044 1.13286 0.85890 0.97966 1.01373 1.20214 1.20756 0.84958 0.48223 0.49244 0.30061 1.13257 0.85911 0.98107 0.86250 1.22356 1.06385 1.07030 0.38226 0.24480 0.37100 1.15966 0.83049 0.83728 0.88466 1.05102 0.88849 0.98313 0.33718 0.11167 0.33770 1.17437 0.81389 0.75485 0.39648 0.88959 0.82105 0.86410 0.06266 -0.08941 0.08416 1.17431 0.81411 0.73307 0.67361 0.83679 0.92814 0.88512 0.10629 0.23098 0.16008 1.17421 0.81416 0.71620 0.71807 0.89709 0.90608 0.88719 0.15865 0.19392 0.14281 1.17443 0.81383 0.76069 0.38041 0.84792 0.91874 0.80625 -0.04018 -0.15437 0.01317 1.17427 0.81416 0.72725 0.65292 0.89386 0.90197 0.88373 0.16457 0.12714 0.14037 1.17473 0.81388 0.80115 0.35526 0.85346 0.82963 0.73874 0.06715 0.04427 0.10884 1.17444 0.81387 0.75007 0.57426 0.78522 0.86606 0.92305 0.01155 0.12112 0.01466 1.17439 0.81391 0.75631 0.54702 0.88071 0.89966 0.83328 0.21447 -0.07070 0.22503 1.17439 0.81402 0.75342 0.56843 0.87217 0.91160 0.83063 0.22246 0.04147 0.23911 1.17449 0.81396 0.74749 0.68140 0.83105 0.85715 0.84940 0.05889 -0.03470 0.14032 1.17439 0.81407 0.75532 0.52757 0.84783 0.95142 0.81249 0.05029 0.16904 0.12563 1.17439 0.81402 0.75619 0.54244 0.90497 0.81463 0.89313 0.06898 0.09697 0.18015 1.17439 0.81403 0.75587 0.54250 0.88535 0.84946 0.87704 0.02714 0.20032 0.11805 1.17447 0.81404 0.76332 0.39010 0.87987 0.81472 0.86290 -0.07636 0.03320 -0.10714 1.17439 0.81405 0.75265 0.55753 0.88307 0.84318 0.88455 0.06395 0.22096 0.13802 1.17441 0.81405 0.75407 0.55341 0.89086 0.83070 0.88553 0.15104 0.15310 0.18694 1.17418 0.81433 0.72330 0.73511 0.87727 0.92234 0.93635 0.15376 0.21737 0.24417 0.49845 0.19292 0.50188 0.23253 0.50247 0.20666 0.51415 0.25907 0.50437 0.26735 0.50774 0.23220 0.50780 0.19787 0.51456 0.24033 0.51092 0.22888 0.50650 0.20407 0.50770 0.21081 0.51373 0.24143 0.51430 0.23964 0.51062 0.25987 0.50588 0.25229 0.50685 0.25551 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl S O O O N 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 -0.052317 0.910726 -0.518787 -0.519716 -0.191016 -0.421289 0.228272 -0.542492 -0.608386 0.479108 -0.480254 0.212870 -0.034306 -0.274087 -0.427707 -0.119458 -0.228043 -0.245867 -0.244146 0.450892 -0.332357 -0.394103 -0.798192 0.308627 0.265588 0.290864 0.226781 0.228282 0.260060 0.294329 0.245110 0.260200 0.289432 0.281495 0.244833 0.246065 0.229515 0.241829 0.237647 0.00000 1.15766301e+00 -2.38845632e+00 1.68471397e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9425 -6.0708 0.4282 6.7599 -124.9080 -174.4747 -148.1225 13.1153 6.7988 8.2990 24.2604 -25.3063 1.0459 13.1153 6.7988 8.2990 90.0721 -72.4507 -44.1723 25.6994 -67.6511 -37.8918 2.6474 2.0693 -45.4405 18.7949 -5744.0314 -4274.0598 -965.7420 437.3926 188.4359 532.5132 119.2624 -1.9895 139.5527 -1870.4088 -1134.9483 -847.3264 25.1354 95.0997 120.8814 0 -1794.4108939 9.959E-9 6.686E-5 18.0370128,-18.8146303,0.7776176,9.7508931,5.0547512,6.1700876 C01 [X(C17H16Cl1N1O3S1)] 1.157663 -2.3884563 0.1684714 @ -0.000011949 0.000014785 0.000000686 -0.000305573 0.000045659 -0.000164656 0.000023464 0.000003162 0.000036403 0.000026133 -0.000008046 0.000133228 0.000065940 -0.000150580 -0.000042102 -0.000035226 -0.000082995 0.000000491 0.000016763 0.000235041 0.000046835 -0.000017210 -0.000072960 -0.000161946 0.000032893 0.000029267 0.000023098 -0.000010608 -0.000165915 -0.000041599 -0.000001394 -0.000016171 0.000026893 -0.000036963 0.000211391 0.000057130 0.000325025 -0.000132967 0.000054674 -0.000002030 -0.000015836 -0.000026155 -0.000016626 0.000071111 -0.000001551 0.000004925 -0.000030464 0.000003804 0.000031168 -0.000034346 0.000030939 -0.000100677 0.000029935 0.000002570 -0.000072371 0.000057526 -0.000032015 -0.000006078 0.000023545 0.000019485 0.000034224 -0.000024803 -0.000008786 0.000031735 -0.000023221 0.000011808 -0.000048435 0.000006911 -0.000008996 0.000008503 0.000019189 0.000029880 0.000004995 0.000039938 0.000023977 0.000006378 -0.000004746 -0.000018539 0.000003080 0.000013934 -0.000020669 0.000002049 -0.000006808 -0.000022388 -0.000011673 -0.000000615 0.000007279 0.000002213 -0.000010701 0.000007340 0.000002767 0.000007498 0.000002247 0.000003619 0.000000898 0.000003939 0.000014171 -0.000008855 -0.000003490 -0.000002286 -0.000001793 -0.000000257 0.000001712 -0.000004178 0.000012337 -0.000001311 -0.000002430 -0.000004389 0.000014427 -0.000005898 0.000010086 0.000008873 -0.000005126 0.000006790 0.000015351 -0.000000336 0.000005620 333.70479999999975 AuxInfo=1/0/N:23,21,22,15,9,17,11,18,19,14,8,20,10,16,12,13,7,1,6,5,3,4,2/E:(2,3)(8,9)(21,22)/CRV:2.3,3.3,4.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:39ClSO1O1O1NC3CCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s6;;s7s9;s9;s5s8s11;s2;s7;s10;s1s14;s15s16;s13;s13;;s18s20;s19s20;s20;s8;s8;s9;s9;s11;s11;s14;s15;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000294785 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H16ClNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.70479999999975 0 1 AuxInfo=1/0/N:23,21,22,15,9,17,11,18,19,14,8,20,10,16,12,13,7,1,6,5,3,4,2/E:(2,3)(8,9)(21,22)/CRV:2.3,3.3,4.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:39ClSO1O1O1NC3CCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s6;;s7s9;s9;s5s8s11;s2;s7;s10;s1s14;s15s16;s13;s13;;s18s20;s19s20;s20;s8;s8;s9;s9;s11;s11;s14;s15;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30535.inp" -scrdir="/scratch/" chk=000294785-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 000294785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 32 16 16 16 14 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 34.9688527 31.9720718 15.9949146 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 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 0 2 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 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| 0.000359 0.000080 0.157898 0.027465 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.655539e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2231.5393776231 278 640 278 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.70479999999975 AuxInfo=1/0/N:23,21,22,15,9,17,11,18,19,14,8,20,10,16,12,13,7,1,6,5,3,4,2/E:(2,3)(8,9)(21,22)/CRV:2.3,3.3,4.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:39ClSO1O1O1NC3CCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s6;;s7s9;s9;s5s8s11;s2;s7;s10;s1s14;s15s16;s13;s13;;s18s20;s19s20;s20;s8;s8;s9;s9;s11;s11;s14;s15;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.217523 0.000000 7.544998 1.628224 0.000000 6.655251 1.636620 2.838910 0.000000 8.498085 4.467891 4.183375 4.901218 0.000000 5.199310 1.964253 2.835951 3.007719 3.720010 0.000000 4.119049 2.849829 4.111734 3.334280 4.536595 1.434680 0.000000 6.361838 2.843204 3.005237 3.819535 2.406220 1.478185 2.557579 0.000000 6.179165 3.762563 4.803807 3.303434 3.691552 3.028320 2.573169 3.205020 0.000000 4.662592 3.627141 4.929390 3.494418 4.548345 2.529245 1.430345 3.228257 1.517602 0.000000 7.006805 4.293186 4.881850 4.228458 2.422730 3.240978 3.232532 2.684101 1.554105 2.582666 0.000000 7.284586 3.683744 3.829871 4.102650 1.259935 2.660611 3.306375 1.548373 2.620218 3.308015 1.525411 0.000000 5.459529 1.877000 2.867348 2.835678 6.191849 2.949185 3.428022 4.189956 5.110168 4.479292 5.846872 5.325019 0.000000 2.792337 3.654695 4.933002 4.281363 5.814545 2.415677 1.421516 3.634710 3.875125 2.476288 4.568281 4.612818 3.488916 0.000000 4.108099 4.839064 6.251950 4.550404 5.831384 3.786593 2.438627 4.559380 2.548034 1.416181 3.654388 4.610263 5.355014 2.815349 0.000000 1.824760 4.851304 6.246038 5.158338 6.844531 3.712470 2.439423 4.849844 4.354692 2.837866 5.224382 5.602071 4.567815 1.403267 2.424055 0.000000 2.797282 5.368278 6.833885 5.297436 6.874384 4.269545 2.838101 5.247983 3.860633 2.476376 4.875084 5.624342 5.414776 2.452801 1.413361 1.407760 0.000000 5.119064 2.825302 4.079152 3.069855 7.159537 3.830932 3.824994 5.211367 5.373620 4.623560 6.410003 6.187380 1.404075 3.677934 5.193418 4.381878 5.108330 0.000000 5.833392 2.824729 3.177692 4.102498 6.705779 3.568099 4.255013 4.609726 6.198622 5.506232 6.713340 5.956272 1.403277 4.087321 6.392409 5.238692 6.302578 2.474529 0.000000 5.509224 4.675348 5.432228 5.390646 8.889983 5.407679 5.532250 6.710152 7.571119 6.620906 8.432227 7.984343 2.798653 4.891912 7.078707 5.524602 6.613651 2.468046 2.468472 0.000000 5.136614 4.135727 5.216641 4.465912 8.462224 4.989311 4.901475 6.390837 6.673552 5.769104 7.719593 7.482084 2.407836 4.397632 6.141914 4.896947 5.771270 1.411087 2.836062 1.421144 0.000000 5.843047 4.136770 4.556237 5.222435 8.088641 4.795227 5.242462 5.918771 7.348516 6.492094 7.972560 7.296631 2.408520 4.743925 7.175088 5.670317 6.841382 2.836309 1.412835 1.420386 2.445038 0.000000 6.089406 6.192662 6.901831 6.854682 10.374811 6.848688 6.878748 8.151891 8.984379 7.949321 9.879640 9.458458 4.315962 6.065042 8.256030 6.496397 7.614627 3.853981 3.859861 1.517339 2.549503 2.556423 0.000000 7.123959 2.795372 2.346056 3.981859 2.498945 2.094867 3.435848 1.106487 4.081713 4.213450 3.531314 2.144573 4.158746 4.402268 5.575807 5.714168 6.227198 5.360123 4.369442 6.683887 6.507693 5.731438 8.128882 0.000000 6.163592 3.764653 3.905578 4.828118 2.869978 2.075605 2.856402 1.111048 3.822650 3.605183 3.136659 2.147528 4.818120 3.647537 4.760685 4.795928 5.280120 5.838834 5.041251 7.082966 6.891730 6.241266 8.444417 1.777621 0.000000 6.612970 3.122324 4.147290 2.363396 3.749831 3.006505 2.869389 3.296966 1.106475 2.157734 2.188191 2.809911 4.599167 4.194347 3.260505 4.824772 4.476411 4.857478 5.770022 7.168833 6.226755 6.955573 8.618767 3.940669 4.159345 0.000000 6.602832 4.742612 5.822747 4.021511 4.453057 4.104558 3.461857 4.274855 1.104521 2.143333 2.160020 3.513962 6.014305 4.617327 2.596346 4.812011 4.007448 6.096932 7.175119 8.365652 7.360271 8.267214 9.735116 5.155436 4.821521 1.775790 0.000000 6.756576 5.051119 5.680092 5.129378 2.968707 3.645772 3.409055 3.066830 2.186106 2.745478 1.111149 2.138401 6.430876 4.554031 3.537839 5.051807 4.647475 6.975873 7.210713 8.862725 8.203504 8.404238 10.255963 4.032447 3.129801 3.096024 2.573706 0.000000 8.041341 5.010607 5.449098 4.732805 2.499818 4.226888 4.284901 3.551775 2.193573 3.508085 1.104424 2.121246 6.684591 5.639613 4.455709 6.242957 5.767486 7.224434 7.591551 9.341219 8.576659 8.886596 10.808872 4.221270 4.049971 2.605546 2.395555 1.779472 0.000000 2.945849 3.689159 4.763862 4.645873 6.140662 2.586516 2.169911 3.788333 4.740812 3.456142 5.278706 5.032723 3.162738 1.092984 3.908104 2.186713 3.450468 3.550955 3.399508 4.257057 4.069659 3.942504 5.387155 4.345524 3.708485 4.943507 5.580459 5.293245 6.362818 0.000000 4.963146 5.626381 7.013548 5.092926 6.206755 4.689298 3.433587 5.303104 2.741793 2.171122 3.849375 5.064836 6.275348 3.911198 1.095923 3.413980 2.165998 6.037034 7.386019 8.031909 7.006219 8.186275 9.195312 6.328240 5.540927 3.501258 2.324277 3.702428 4.428018 5.004003 0.000000 2.930588 6.411289 7.905248 6.238115 7.863989 5.362897 3.931847 6.319188 4.733963 3.466134 5.762567 6.626840 6.355801 3.442439 2.186810 2.178687 1.093751 5.901183 7.235443 7.287121 6.418160 7.651524 8.147976 7.312366 6.306326 5.376467 4.684905 5.454059 6.581884 4.355344 2.503483 0.000000 5.265358 2.930323 4.367067 2.581631 7.052736 3.955767 3.734151 5.311955 4.832512 4.199382 6.042748 6.045954 2.173094 3.798741 4.677778 4.320145 4.750396 1.094574 3.455446 3.469778 2.197495 3.930396 4.745484 5.583724 6.028622 4.261822 5.416122 6.657983 6.774828 3.980268 5.386915 5.495994 0.000000 6.440505 2.936952 2.762894 4.440675 6.228843 3.505680 4.483329 4.232658 6.340433 5.779546 6.603321 5.631948 2.176546 4.478013 6.807288 5.759837 6.822430 3.458313 1.094498 3.467502 3.930190 2.194921 4.749628 3.784666 4.602464 5.938851 7.385960 7.090998 7.453919 3.744955 7.803169 7.812290 4.345077 0.000000 5.270593 4.993728 6.174838 5.044731 9.285522 5.823612 5.535302 7.261970 7.156789 6.225413 8.338339 8.259861 3.403811 4.968950 6.390952 5.194400 5.930373 2.168571 3.932143 2.180982 1.096087 3.439270 2.750839 7.460161 7.769104 6.723273 7.715924 8.805868 9.166995 4.778068 7.163067 6.420776 2.527429 5.026219 0.000000 6.450742 4.994709 5.161652 6.202229 8.673816 5.527256 6.066986 6.512946 8.249648 7.384778 8.752126 7.960123 3.404187 5.508640 8.082818 6.445535 7.694082 3.931980 2.170214 2.179972 3.439006 1.095700 2.762412 6.226551 6.722699 7.892010 9.205704 9.137566 9.678138 4.587503 9.121920 8.492185 5.025978 2.523116 4.346228 0.000000 6.709827 6.682988 7.178862 7.526564 10.723320 7.289148 7.463277 8.491142 9.660495 8.636927 10.432559 9.876946 4.836961 6.642855 9.024477 7.176131 8.381483 4.646368 4.074497 2.180633 3.469606 2.664389 1.102685 8.367369 8.714077 9.305097 10.477500 10.789573 11.376782 5.834859 10.007644 8.952501 5.623323 4.776850 3.819391 2.410070 0.000000 5.456115 6.669877 7.537296 7.284892 10.725975 7.080512 6.907925 8.432798 9.094551 7.930529 10.036342 9.731331 4.819373 5.920050 8.059915 6.134252 7.254374 4.229356 4.478488 2.174377 2.906498 3.253477 1.106232 8.538080 8.635615 8.841632 9.786518 10.313965 11.005105 5.281352 8.987112 7.668790 5.023914 5.385780 2.877768 3.477226 1.784302 0.000000 6.865058 6.667998 7.381654 7.133718 11.003367 7.545092 7.562965 8.868283 9.489256 8.532215 10.473130 10.099731 4.827819 6.839598 8.815196 7.217875 8.225982 4.179357 4.534218 2.176494 2.828969 3.323155 1.105316 8.823203 9.257108 9.034906 10.185608 10.921785 11.349398 6.262210 9.690353 8.718031 4.940126 5.457627 2.730757 3.585387 1.785739 1.778465 0.000000 C17H16ClNO3S 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 0 333.70479999999975 AuxInfo=1/0/N:23,21,22,15,9,17,11,18,19,14,8,20,10,16,12,13,7,1,6,5,3,4,2/E:(2,3)(8,9)(21,22)/CRV:2.3,3.3,4.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:39ClSO1O1O1NC3CCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s6;;s7s9;s9;s5s8s11;s2;s7;s10;s1s14;s15s16;s13;s13;;s18s20;s19s20;s20;s8;s8;s9;s9;s11;s11;s14;s15;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2780384 0.1872278 0.1292747 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= 15931 NPrTT= 79930 LenC2= 13765 LenP2D= 42578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.14D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 267 268 268 268 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1793.66842574162 -1792.83759210559 0.830833636030 -1793.72715391409 -0.889561808502 -1794.18932088633 -0.462166972238 -1794.26943633960 -0.080115453271 -1794.38203536340 -0.112599023799 -1794.40054992312 -0.018514559712 -1794.40824287180 -0.007692948682 -1794.41047297854 -0.002230106739 -1794.41082911176 -0.000356133224 -1794.41090018379 -0.000071072034 -1794.41090793197 -0.000007748171 -1794.41089522797 0.000012703991 -1794.41089914318 -0.000003915202 -1794.41089739121 0.000001751964 -1794.41089959593 -0.000002204717 -1794.41089981265 -0.000000216723 -1794.41089982065 -0.000000007995 -1794.41089982149 -0.000000000844 -1794.41089982175 -0.000000000264 -1794.41089982192 -0.000000000168 -1794.41089982189 0.000000000030 -1794.41089982 22 1.787464343173e+03 -8.683090626181e+03 2.869676005562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254272 IEndB= 254272 NGot= 402653184 MDV= 402493115 LenX= 402493115 LenY= 402415390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652512 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= 770000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 6.40D+02 1.35D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.95D+02 2.89D+00. 117 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 1.04D+00 1.32D-01. 117 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 6.97D-04 2.00D-03. 99 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.25D-07 2.04D-05. 15 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.44D-11 4.87D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 4.37D-15 5.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 585 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.725 20.859 239.894 -16.213 22.991 174.510 503.801 75.364 519.421 -49.805 73.375 425.113 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6482.500S 2018-04-17T06:36:28.000+02:00 -100.71490 -88.29910 -18.77613 -18.77448 -18.76521 -14.04980 -9.99850 -9.98301 -9.96978 -9.96801 -9.95108 -9.94801 -9.94332 -9.94244 -9.94214 -9.93948 -9.93659 -9.93489 -9.93383 -9.93377 -9.91930 -9.91781 -9.91259 -9.19388 -7.89048 -7.01968 -7.00591 -7.00556 -5.91053 -5.90862 -5.90740 -0.97838 -0.96145 -0.88725 -0.86775 -0.81987 -0.81567 -0.77626 -0.74159 -0.73626 -0.70906 -0.70843 -0.68819 -0.67494 -0.64168 -0.61614 -0.60501 -0.58231 -0.57354 -0.55089 -0.53639 -0.50369 -0.49902 -0.47178 -0.46279 -0.45734 -0.44952 -0.44123 -0.43382 -0.42490 -0.41714 -0.40897 -0.40736 -0.40680 -0.40077 -0.39572 -0.39031 -0.38121 -0.37219 -0.36600 -0.36224 -0.35317 -0.35191 -0.34365 -0.34192 -0.33314 -0.32947 -0.32023 -0.30910 -0.30206 -0.28138 -0.27740 -0.26326 -0.25985 -0.25552 -0.25280 -0.24879 -0.24484 -0.23315 -0.22796 -0.19621 -0.12058 -0.08433 -0.07814 -0.06818 -0.06154 -0.05839 -0.02995 -0.02405 -0.00741 0.00873 0.06495 0.06843 0.07657 0.08604 0.09206 0.09499 0.10072 0.10408 0.11647 0.12276 0.12596 0.12986 0.13257 0.13370 0.13564 0.14349 0.14690 0.15103 0.15601 0.16203 0.16524 0.17131 0.17332 0.18264 0.19082 0.20021 0.21184 0.22253 0.22758 0.23533 0.23937 0.24245 0.24933 0.25976 0.26418 0.26752 0.28579 0.28916 0.29208 0.30008 0.30806 0.31009 0.31589 0.31824 0.32357 0.32618 0.32919 0.33386 0.33681 0.34688 0.34993 0.35494 0.36656 0.37102 0.37367 0.37924 0.38140 0.38456 0.39194 0.39385 0.39684 0.40390 0.40623 0.41618 0.43193 0.43706 0.44265 0.44878 0.46693 0.47689 0.48114 0.48798 0.49417 0.50913 0.51123 0.51406 0.52170 0.53244 0.56816 0.58512 0.58620 0.59249 0.59472 0.59924 0.60745 0.62238 0.62423 0.63991 0.65428 0.65547 0.68436 0.68484 0.69230 0.69972 0.71762 0.72862 0.73470 0.74699 0.76191 0.76616 0.78113 0.78464 0.79867 0.81567 0.82683 0.84207 0.84963 0.87388 0.87736 0.88492 0.90554 0.92233 0.92555 0.93733 0.94468 0.96393 0.98057 0.98585 0.99717 1.00974 1.01831 1.04183 1.04868 1.05182 1.06980 1.08594 1.10509 1.11258 1.13468 1.16573 1.17488 1.18642 1.20597 1.22553 1.25439 1.26136 1.31050 1.31698 1.34734 1.38249 1.40186 1.43367 1.45759 1.48374 1.61057 1.65629 5.09337 5.13129 5.16430 5.86474 5.89667 5.90018 7.43730 8.80044 22.26341 22.28627 22.41212 22.50564 22.51180 22.54755 22.56160 22.58673 22.59193 22.60669 22.63114 22.66162 22.66732 22.67384 22.68041 22.75252 22.77070 31.53254 41.43203 41.44240 41.52781 191.68240 217.70262 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl S O O O N 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 -0.052268 0.910435 -0.518742 -0.519668 -0.190997 -0.421128 0.227875 -0.542505 -0.608646 0.479744 -0.480167 0.212859 -0.034174 -0.274069 -0.427720 -0.119603 -0.228036 -0.245903 -0.244145 0.450944 -0.332327 -0.394069 -0.798208 0.308593 0.265601 0.290915 0.226788 0.228258 0.260051 0.294292 0.245109 0.260192 0.289384 0.281501 0.244802 0.246051 0.229516 0.241820 0.237645 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 Cl S O O O N C C C C C C C C C C C C C C C C C -0.052268 0.910435 -0.518742 -0.519668 -0.190997 -0.421128 0.227875 0.031690 -0.090943 0.479744 0.008142 0.212859 -0.034174 0.020222 -0.182611 -0.119603 0.032156 0.043481 0.037355 0.450944 -0.087525 -0.148017 -0.089227 0.00000 1.78797958e+00 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