Gaussian 09 GINC-KIMIK2020 CBGUSER 000243191 EM64L-G09RevD.01 21-Jan-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 345.76009999999974 0 1 AuxInfo=1/0/N:24,25,22,23,20,21,18,19,15,16,13,14,17,8,11,12,9,10,4,5,6,7,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClSNC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s6;s7;s9;s10;s4;s5;s11s13;s12s14;s1s8;s9;s10;s11;s12;s18;s19;s20s22;s21s23;s8;s8;s13;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18417.inp" -scrdir="/scratch/" chk=000243191.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243191 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 35 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 17 6 7 4 5 8 6 13 7 14 9 10 17 26 27 11 18 12 19 15 20 16 21 15 28 16 29 30 31 32 33 22 34 23 35 24 36 25 37 24 38 25 39 40 41 1.7893 1.7532 1.7524 1.4454 1.4448 1.4942 1.3797 1.435 1.3798 1.4354 1.4285 1.4287 1.5294 1.1164 1.1155 1.4219 1.4308 1.4219 1.4308 1.4326 1.4296 1.4325 1.4296 1.3689 1.0893 1.3689 1.0896 1.0906 1.0907 1.1058 1.1096 1.3737 1.091 1.3736 1.0914 1.3728 1.0891 1.3728 1.0891 1.424 1.0894 1.4241 1.0896 1.0885 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 4 4 5 3 3 6 3 3 7 2 2 4 2 2 5 3 3 3 17 17 26 6 6 11 7 7 12 9 9 15 10 10 16 4 4 15 5 5 16 11 11 13 12 12 14 1 1 1 8 8 32 9 9 22 10 10 23 11 11 24 12 12 25 18 18 24 19 19 25 20 20 22 21 21 23 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 7 5 8 8 6 13 13 7 14 14 4 9 9 5 10 10 17 26 27 26 27 27 11 18 18 12 19 19 15 20 20 16 21 21 15 28 28 16 29 29 13 30 30 14 31 31 8 32 33 32 33 33 22 34 34 23 35 35 24 36 36 25 37 37 24 38 38 25 39 39 22 40 40 23 41 41 101.7567 117.9521 114.6232 114.3467 123.9056 116.2349 119.7612 124.116 116.1507 119.6489 120.0467 118.2641 121.6536 119.9261 118.3721 121.6771 114.7435 107.6583 107.9918 110.7613 109.3764 105.904 118.0869 123.1266 118.7856 118.1342 123.0797 118.7851 119.5266 119.4596 121.0133 119.4906 119.4727 121.0351 119.8207 118.9266 121.2515 119.9308 118.8573 121.1999 121.1315 118.4165 120.4513 121.0959 118.4174 120.4842 110.0991 107.2037 107.436 111.511 112.3551 108.0134 120.4589 119.6453 119.8947 120.458 119.6144 119.9256 120.4795 118.6644 120.856 120.4586 118.6856 120.8557 120.6891 120.6179 118.6929 120.6827 120.619 118.6982 120.1235 120.9914 118.885 120.1385 120.988 118.8731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 7 7 6 6 5 5 8 8 4 4 8 8 4 4 4 5 5 5 3 3 13 13 3 3 6 6 3 3 14 14 3 3 7 7 2 2 4 4 2 2 5 5 3 3 3 26 26 26 27 27 27 6 6 18 18 6 6 11 11 7 7 19 19 7 7 12 12 9 9 20 20 9 9 15 15 10 10 21 21 10 10 16 16 4 4 28 28 5 5 29 29 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 18 18 38 38 19 19 39 39 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 7 7 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 13 13 13 13 7 7 7 7 14 14 14 14 9 9 9 9 10 10 10 10 17 17 17 17 17 17 17 17 17 11 11 11 11 18 18 18 18 12 12 12 12 19 19 19 19 15 15 15 15 20 20 20 20 16 16 16 16 21 21 21 21 15 15 15 15 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 4 9 5 10 6 13 6 13 7 14 7 14 17 26 27 17 26 27 2 9 2 9 15 28 15 28 2 10 2 10 16 29 16 29 11 18 11 18 12 19 12 19 1 32 33 1 32 33 1 32 33 15 20 15 20 22 34 22 34 16 21 16 21 23 35 23 35 13 30 13 30 24 36 24 36 14 31 14 31 25 37 25 37 11 30 11 30 12 31 12 31 24 38 24 38 25 39 25 39 22 40 22 40 23 41 23 41 20 40 20 40 21 41 21 41 -29.6953 152.4391 29.2444 -152.5335 23.4146 -152.9611 -115.7502 67.8741 -23.9195 152.7171 115.3539 -68.0095 66.0737 -57.728 -171.666 -74.5815 161.6167 47.6788 6.6055 -175.603 -177.1395 0.652 177.0962 -2.525 0.561 -179.0602 -5.7336 176.1046 177.7405 -0.4213 -177.5359 1.2213 -0.7398 178.0174 176.2901 -3.3808 -1.5394 178.7897 -176.6387 2.9803 1.5507 -178.8303 -88.8662 152.2683 30.836 33.2684 -85.597 152.9706 149.6263 30.7608 -90.6716 1.2398 -179.0081 -179.0747 0.6774 179.0967 -1.2908 -0.5719 179.0405 -1.5399 178.9042 178.8244 -0.7316 -178.9861 1.5305 0.6306 -178.8529 -0.0762 179.6184 -179.8243 -0.1298 -0.2922 179.6744 179.4561 -0.5772 0.4337 -178.9999 179.9825 0.5489 0.2989 -179.7819 -179.25 0.6692 -0.8412 179.4704 178.771 -0.9174 0.726 -179.8521 -178.0014 1.4205 0.0721 -179.9921 -179.5394 0.3964 -0.0875 -179.9408 179.3944 -0.4589 -0.2141 179.8933 179.8201 -0.0726 0.2516 -179.9526 -179.6659 0.13 0.3286 -179.7765 -179.6084 0.2864 -0.3622 179.8377 179.4939 -0.3062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 18145 NPrTT= 91522 LenC2= 15531 LenP2D= 48023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.34D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00367 0.01040 0.01553 0.01689 0.01702 0.01705 0.01723 0.01731 0.01738 0.01747 0.01771 0.01795 0.01846 0.01918 0.01943 0.01947 0.01952 0.01972 0.02018 0.02032 0.02038 0.02050 0.02072 0.02075 0.02102 0.02103 0.02160 0.02163 0.02190 0.02222 0.02267 0.02268 0.02697 0.04203 0.05426 0.05504 0.05730 0.09554 0.13200 0.15136 0.15767 0.15881 0.15993 0.15998 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16018 0.16094 0.16180 0.20734 0.22000 0.22001 0.22301 0.22391 0.22408 0.22451 0.22672 0.22817 0.23558 0.23855 0.24194 0.24410 0.24522 0.24745 0.24949 0.25189 0.25927 0.28157 0.28559 0.29311 0.30538 0.32042 0.32418 0.32744 0.32964 0.33070 0.34655 0.34709 0.34737 0.34750 0.34861 0.34884 0.34913 0.34920 0.34933 0.34942 0.34971 0.35009 0.36942 0.37118 0.38232 0.38611 0.38847 0.39031 0.39157 0.39263 0.39728 0.40528 0.40758 0.41120 0.41590 0.41710 0.42468 0.43490 0.44384 0.47355 0.48409 0.48417 0.49725 0.49765 0.49963 0.50795 RFO step: Lambda=-6.50660092D-08. 1 2 0.00094133 0.00000050 0.00000079 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.55887 3.48063 3.48017 2.70148 2.69976 2.78345 2.65447 2.71556 2.65588 2.71610 2.71219 2.71255 2.89826 2.08105 2.10489 2.74389 2.71283 2.74423 2.71297 2.70468 2.70737 2.70480 2.70740 2.63107 2.06819 2.63143 2.06802 2.07129 2.07144 2.08102 2.07698 2.63935 2.06948 2.63922 2.06938 2.63839 2.07232 2.63837 2.07233 2.70424 2.07036 2.70430 2.07030 2.06982 2.06979 1.69963 2.08956 2.09020 2.08709 2.10557 2.10240 2.07440 2.10519 2.10342 2.07404 2.06065 2.09649 2.12507 2.06004 2.09712 2.12479 1.98364 1.88660 1.95654 1.88881 1.87904 1.86460 2.06753 2.14826 2.06701 2.06808 2.14791 2.06688 2.07561 2.08253 2.12503 2.07541 2.08261 2.12517 2.10855 2.08723 2.08728 2.10906 2.08826 2.08583 2.11365 2.07700 2.09234 2.11387 2.07679 2.09242 1.93673 1.84535 1.84275 1.93030 1.97273 1.93001 2.10922 2.07670 2.09720 2.10925 2.07612 2.09775 2.11081 2.07087 2.10151 2.11070 2.07106 2.10143 2.10576 2.09137 2.08605 2.10580 2.09125 2.08613 2.09101 2.10165 2.09051 2.09111 2.10162 2.09044 -0.66110 2.52700 0.67013 -2.52389 0.68641 -2.41138 -2.64915 0.53624 -0.67597 2.42995 2.65925 -0.51802 2.32307 0.22609 -1.82439 -1.01221 -3.10919 1.12351 0.08985 -3.09906 -3.09485 -0.00057 3.14136 0.01690 0.04279 -3.08166 -0.10778 3.08711 3.06889 -0.01940 -3.12775 0.00433 -0.02121 3.11088 3.05140 -0.05992 -0.04193 3.12994 -3.04035 0.07408 0.04683 -3.12192 -1.20546 3.03547 0.86082 0.89027 -1.15199 2.95655 2.89977 0.85752 -1.31713 0.04337 -3.10594 -3.12706 0.00681 3.10612 -0.04734 -0.00521 3.12452 -0.03444 3.10908 3.13303 -0.00663 -3.11005 0.04435 0.00440 -3.12438 -0.00281 3.11756 -3.13648 -0.01612 -0.00137 3.14131 3.13228 -0.00823 -0.00460 -3.13072 3.13502 0.00890 0.00221 -3.14131 -3.13740 0.00227 -0.04103 3.12197 3.08342 -0.03676 0.03308 -3.12412 -3.09902 0.02697 -0.00188 3.13585 -3.13147 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0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00018 0.00022 -0.00068 -0.00046 -0.00065 -0.00032 -0.00031 0.00003 0.00009 0.00026 -0.00028 -0.00011 -0.00037 -0.00019 -0.00035 -0.00001 0.00017 0.00001 0.00037 0.00033 0.00004 -0.00001 -0.00025 -0.00035 0.00007 -0.00002 0.00057 0.00035 0.00041 0.00019 -0.00034 -0.00027 -0.00018 -0.00010 -0.00008 -0.00006 -0.00004 -0.00002 -0.00027 -0.00037 -0.00004 -0.00014 0.00025 0.00033 0.00037 0.00015 0.00023 0.00026 0.00027 0.00035 0.00039 0.00002 -0.00002 0.00000 -0.00004 -0.00005 0.00003 -0.00003 0.00004 -0.00012 -0.00012 -0.00003 -0.00003 0.00011 0.00007 0.00001 -0.00003 0.00005 0.00001 0.00009 0.00005 0.00004 0.00006 0.00000 0.00002 0.00014 0.00008 0.00014 0.00008 0.00008 0.00002 0.00008 0.00001 -0.00010 -0.00006 0.00000 0.00004 0.00001 0.00007 -0.00006 -0.00001 0.00010 -0.00004 0.00003 -0.00012 -0.00004 0.00001 0.00000 0.00006 0.00003 0.00008 0.00000 0.00005 -0.00011 -0.00004 -0.00005 0.00003 -0.00010 -0.00015 0.00005 -0.00001 0.00009 0.00002 0.00004 -0.00004 0.00027 0.00009 0.00005 -0.00005 0.00001 -0.00013 -0.00011 0.00006 -0.00015 0.00007 0.00008 0.00009 -0.00024 0.00000 0.00009 -0.00003 -0.00003 -0.00001 -0.00005 0.00007 -0.00004 0.00007 -0.00004 -0.00007 0.00001 -0.00007 0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00003 0.00000 0.00004 0.00000 0.00004 0.00000 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00008 0.00007 0.00016 -0.00003 0.00009 -0.00006 -0.00004 0.00019 -0.00013 -0.00006 0.00015 -0.00023 0.00007 0.00013 -0.00020 0.00008 -0.00007 0.00008 -0.00004 -0.00003 -0.00005 0.00012 -0.00004 0.00006 -0.00002 -0.00004 0.00006 -0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00004 -0.00002 0.00001 -0.00006 0.00006 0.00004 -0.00006 0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00003 0.00003 -0.00012 -0.00007 0.00004 -0.00005 0.00006 0.00013 0.00002 0.00006 -0.00007 0.00001 0.00009 -0.00009 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00005 0.00004 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00004 0.00029 0.00032 -0.00085 -0.00061 -0.00072 -0.00037 0.00049 0.00084 0.00008 0.00014 -0.00115 -0.00108 -0.00165 -0.00162 -0.00179 -0.00043 -0.00041 -0.00058 0.00038 0.00034 0.00003 -0.00001 -0.00028 -0.00029 0.00006 0.00005 0.00069 0.00046 0.00063 0.00040 -0.00044 -0.00050 -0.00037 -0.00043 -0.00007 -0.00005 -0.00003 -0.00002 -0.00036 -0.00046 -0.00012 -0.00022 0.00085 0.00104 0.00086 0.00089 0.00108 0.00090 0.00098 0.00117 0.00100 0.00002 -0.00004 0.00001 -0.00005 -0.00002 0.00003 -0.00001 0.00004 -0.00020 -0.00015 -0.00011 -0.00005 0.00014 0.00010 0.00004 0.00000 0.00003 -0.00001 0.00009 0.00005 0.00004 0.00006 -0.00002 0.00000 0.00024 0.00023 0.00018 0.00017 0.00008 0.00002 0.00014 0.00008 -0.00008 -0.00004 -0.00006 -0.00002 0.00005 0.00006 0.00011 0.00012 0.00008 -0.00005 0.00003 -0.00010 -0.00005 0.00000 -0.00001 0.00004 0.00003 0.00007 0.00001 0.00005 -0.00009 -0.00002 -0.00002 0.00004 -0.00009 -0.00013 0.00003 0.00000 0.00007 0.00000 0.00002 -0.00004 3.55914 3.48072 3.48022 2.70143 2.69977 2.78333 2.65436 2.71562 2.65573 2.71616 2.71227 2.71264 2.89803 2.08105 2.10497 2.74387 2.71279 2.74422 2.71292 2.70475 2.70733 2.70488 2.70736 2.63100 2.06820 2.63137 2.06805 2.07128 2.07145 2.08098 2.07697 2.63938 2.06948 2.63926 2.06938 2.63843 2.07232 2.63841 2.07233 2.70420 2.07036 2.70426 2.07030 2.06982 2.06979 1.69970 2.08963 2.09036 2.08707 2.10566 2.10234 2.07436 2.10538 2.10329 2.07398 2.06080 2.09626 2.12515 2.06017 2.09693 2.12487 1.98357 1.88668 1.95649 1.88878 1.87899 1.86472 2.06749 2.14832 2.06699 2.06804 2.14797 2.06686 2.07558 2.08255 2.12503 2.07539 2.08265 2.12515 2.10855 2.08717 2.08734 2.10910 2.08820 2.08585 2.11368 2.07696 2.09235 2.11387 2.07676 2.09245 1.93662 1.84528 1.84280 1.93025 1.97278 1.93014 2.10923 2.07676 2.09713 2.10925 2.07620 2.09766 2.11081 2.07089 2.10149 2.11068 2.07110 2.10141 2.10575 2.09134 2.08609 2.10581 2.09120 2.08617 2.09100 2.10164 2.09054 2.09110 2.10159 2.09049 -0.66081 2.52732 0.66928 -2.52450 0.68569 -2.41175 -2.64866 0.53708 -0.67589 2.43010 2.65810 -0.51910 2.32143 0.22447 -1.82619 -1.01265 -3.10960 1.12293 0.09023 -3.09872 -3.09482 -0.00058 3.14108 0.01661 0.04286 -3.08162 -0.10709 3.08757 3.06952 -0.01900 -3.12819 0.00383 -0.02157 3.11044 3.05133 -0.05997 -0.04196 3.12992 -3.04071 0.07362 0.04671 -3.12214 -1.20461 3.03651 0.86168 0.89115 -1.15091 2.95745 2.90076 0.85869 -1.31613 0.04339 -3.10598 -3.12705 0.00676 3.10609 -0.04731 -0.00522 3.12456 -0.03464 3.10894 3.13293 -0.00668 -3.10991 0.04445 0.00444 -3.12438 -0.00278 3.11755 -3.13639 -0.01607 -0.00133 3.14137 3.13225 -0.00823 -0.00436 -3.13049 3.13520 0.00907 0.00228 -3.14129 -3.13726 0.00235 -0.04111 3.12194 3.08336 -0.03678 0.03313 -3.12407 -3.09890 0.02709 -0.00180 3.13581 -3.13144 0.00616 0.00227 -3.13505 3.13094 -0.00638 -0.00574 3.14058 3.13473 -0.00213 0.00447 3.14109 -3.13511 0.00151 0.00738 -3.13891 -3.13023 0.00666 -0.00683 3.13970 3.13051 -0.00615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.006358 0.000941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.230938e-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 R42 R43 R44 R45 1 2 2 3 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 17 6 7 4 5 8 6 13 7 14 9 10 17 26 27 11 18 12 19 15 20 16 21 15 28 16 29 30 31 32 33 22 34 23 35 24 36 25 37 24 38 25 39 40 41 1.8833 1.8419 1.8416 1.4296 1.4287 1.4729 1.4047 1.437 1.4054 1.4373 1.4352 1.4354 1.5337 1.1012 1.1139 1.452 1.4356 1.4522 1.4356 1.4313 1.4327 1.4313 1.4327 1.3923 1.0944 1.3925 1.0943 1.0961 1.0962 1.1012 1.0991 1.3967 1.0951 1.3966 1.0951 1.3962 1.0966 1.3962 1.0966 1.431 1.0956 1.4311 1.0956 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 4 4 5 3 3 6 3 3 7 2 2 4 2 2 5 3 3 3 17 17 26 6 6 11 7 7 12 9 9 15 10 10 16 4 4 15 5 5 16 11 11 13 12 12 14 1 1 1 8 8 32 9 9 22 10 10 23 11 11 24 12 12 25 18 18 24 19 19 25 20 20 22 21 21 23 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 7 5 8 8 6 13 13 7 14 14 4 9 9 5 10 10 17 26 27 26 27 27 11 18 18 12 19 19 15 20 20 16 21 21 15 28 28 16 29 29 13 30 30 14 31 31 8 32 33 32 33 33 22 34 34 23 35 35 24 36 36 25 37 37 24 38 38 25 39 39 22 40 40 23 41 41 97.3814 119.7229 119.7597 119.5816 120.6402 120.4586 118.8546 120.6186 120.5171 118.8335 118.0666 120.12 121.7578 118.0316 120.1564 121.7414 113.6542 108.0941 112.1012 108.2208 107.6611 106.8337 118.4609 123.086 118.4311 118.4923 123.0664 118.4237 118.9234 119.32 121.755 118.9124 119.3245 121.763 120.8108 119.5896 119.5924 120.8402 119.6485 119.509 121.1033 119.0034 119.8821 121.1157 118.9914 119.887 110.9667 105.7307 105.582 110.5978 113.029 110.5812 120.8491 118.9864 120.161 120.8509 118.9527 120.1924 120.9403 118.6522 120.4075 120.934 118.6631 120.4028 120.6512 119.8266 119.5218 120.6533 119.8198 119.5265 119.8061 120.4159 119.7774 119.8119 120.4139 119.7736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 7 7 6 6 5 5 8 8 4 4 8 8 4 4 4 5 5 5 3 3 13 13 3 3 6 6 3 3 14 14 3 3 7 7 2 2 4 4 2 2 5 5 3 3 3 26 26 26 27 27 27 6 6 18 18 6 6 11 11 7 7 19 19 7 7 12 12 9 9 20 20 9 9 15 15 10 10 21 21 10 10 16 16 4 4 28 28 5 5 29 29 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 18 18 38 38 19 19 39 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 7 7 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 13 13 13 13 7 7 7 7 14 14 14 14 9 9 9 9 10 10 10 10 17 17 17 17 17 17 17 17 17 11 11 11 11 18 18 18 18 12 12 12 12 19 19 19 19 15 15 15 15 20 20 20 20 16 16 16 16 21 21 21 21 15 15 15 15 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 4 9 5 10 6 13 6 13 7 14 7 14 17 26 27 17 26 27 2 9 2 9 15 28 15 28 2 10 2 10 16 29 16 29 11 18 11 18 12 19 12 19 1 32 33 1 32 33 1 32 33 15 20 15 20 22 34 22 34 16 21 16 21 23 35 23 35 13 30 13 30 24 36 24 36 14 31 14 31 25 37 25 37 11 30 11 30 12 31 12 31 24 38 24 38 25 39 25 39 22 40 22 40 23 41 23 41 20 40 20 40 21 41 21 -37.8782 144.7866 38.3954 -144.6081 39.3284 -138.162 -151.7852 30.7244 -38.73 139.2259 152.3637 -29.6804 133.1022 12.9543 -104.53 -57.9956 -178.1436 64.3721 5.1479 -177.5629 -177.322 -0.0329 179.9864 0.9685 2.4518 -176.5662 -6.1754 176.8783 175.8346 -1.1117 -179.207 0.2481 -1.215 178.2401 174.8323 -3.4332 -2.4022 179.3323 -174.1994 4.2445 2.6832 -178.8729 -69.0678 173.9196 49.3215 51.0085 -66.004 169.3978 166.1448 49.1322 -75.4659 2.485 -177.9574 -179.1676 0.3901 177.9673 -2.7124 -0.2987 179.0216 -1.9732 178.1373 179.5097 -0.3798 -178.1927 2.5411 0.2522 -179.0141 -0.1609 178.6229 -179.7073 -0.9235 -0.0785 179.9837 179.4662 -0.4716 -0.2634 -179.3768 179.6233 0.5098 0.1264 -179.9835 -179.7598 0.1303 -2.3508 178.876 176.6671 -2.1061 1.8953 -178.9991 -177.5606 1.545 -0.1075 179.671 -179.4199 0.3587 0.1331 -179.6248 179.3903 -0.3676 -0.3308 179.9382 179.606 -0.125 0.2608 179.9722 -179.6273 0.0841 0.4284 -179.8388 -179.3508 0.3819 -0.3952 179.8915 179.3634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.76009999999974 AuxInfo=1/0/N:24,25,22,23,20,21,18,19,15,16,13,14,17,8,11,12,9,10,4,5,6,7,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClSNC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s6;s7;s9;s10;s4;s5;s11s13;s12s14;s1s8;s9;s10;s11;s12;s18;s19;s20s22;s21s23;s8;s8;s13;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.385038 0.000000 3.499396 3.084245 0.000000 3.324671 2.720289 1.445374 0.000000 4.476278 2.717940 1.444797 2.476738 0.000000 3.774152 1.753249 2.493518 1.379732 2.936494 0.000000 4.905955 1.752395 2.495481 2.942175 1.379781 2.719707 0.000000 2.724212 4.041249 1.494186 2.474134 2.469816 3.543963 3.539089 0.000000 4.451151 2.736156 3.800616 2.452142 4.337238 1.428520 4.014954 4.767025 0.000000 6.205400 2.737074 3.802234 4.343922 2.452633 4.016423 1.428713 4.758632 5.178797 0.000000 4.652900 4.049563 4.265194 2.823361 5.131362 2.444428 5.115205 5.087345 1.421930 6.361928 0.000000 6.962998 4.050418 4.266477 5.136917 2.825068 5.114884 2.445161 5.077266 6.359824 1.421886 7.422369 0.000000 3.624045 4.056115 2.445849 1.435028 3.716581 2.434874 4.342463 3.080127 2.841912 5.717409 2.440155 6.419765 0.000000 5.510770 4.053957 2.444528 3.715339 1.435368 4.335565 2.433826 3.074750 5.708444 2.840286 6.411653 2.439623 4.743566 0.000000 4.263953 4.552743 3.708843 2.426334 4.854004 2.800706 5.223003 4.361545 2.466224 6.564298 1.432645 7.421096 1.368936 5.976038 0.000000 6.638075 4.552572 3.708727 4.855760 2.427969 5.218812 2.801024 4.353263 6.557684 2.465641 7.415705 1.432538 5.979420 1.368925 7.137945 0.000000 1.789250 3.890829 2.546513 3.108719 3.184730 3.730718 3.796099 1.529421 4.869235 4.963221 5.360551 5.485757 3.867130 3.986804 4.911132 5.048705 0.000000 5.437197 3.061331 5.006170 3.773636 5.271184 2.514308 4.606822 5.984765 1.430780 5.517275 2.455269 6.834423 4.271990 6.647748 3.766639 7.298962 5.884485 0.000000 7.022404 3.062458 5.007967 5.279111 3.773652 4.610682 2.513908 5.976124 5.520324 1.430767 6.839787 2.455213 6.658617 4.270356 7.308290 3.766164 5.963466 5.485845 0.000000 5.749960 5.196056 5.694467 4.252906 6.529223 3.755129 6.410004 6.477831 2.462716 7.580524 1.429562 8.699815 3.744650 7.811491 2.491302 8.773662 6.666589 2.814026 7.898991 0.000000 8.301051 5.197299 5.695824 6.535641 4.254637 6.410741 3.755804 6.466169 7.579660 2.462872 8.701391 1.429595 7.821136 3.744490 8.780953 2.491505 6.799435 7.894521 2.814271 9.923625 0.000000 6.359355 4.432052 6.216947 4.886494 6.589719 3.757841 5.968157 7.151739 2.434487 6.847243 2.812542 8.160582 5.083599 7.954751 4.245102 8.626234 7.046654 1.373671 6.730329 2.423695 9.184452 0.000000 8.302809 4.433213 6.218672 6.597879 4.886947 5.971936 3.757601 7.141198 6.850396 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0.10897 1.17431 0.81378 0.75527 0.44331 0.91569 0.89196 0.81751 -0.22866 -0.06201 0.07650 1.17431 0.81378 0.75512 0.44098 0.91045 0.89331 0.82167 -0.22080 -0.04686 0.05417 1.17433 0.81398 0.75135 0.54150 0.91677 0.90681 0.81167 0.06114 0.22032 0.20527 1.17434 0.81398 0.75082 0.53871 0.91140 0.90941 0.81481 0.06157 0.23806 0.20074 1.17434 0.81396 0.75164 0.54825 0.93768 0.88422 0.81105 0.20947 0.13294 0.21551 1.17434 0.81397 0.75142 0.54720 0.93117 0.88479 0.81707 0.21260 0.13187 0.21362 1.17436 0.81410 0.73102 0.76939 0.75866 0.98263 0.89465 0.06314 0.29973 0.12565 1.17433 0.81398 0.75167 0.53190 0.94354 0.88305 0.80946 0.14784 0.10637 0.22837 1.17433 0.81398 0.75183 0.53328 0.93813 0.88324 0.81400 0.15463 0.09639 0.22853 1.17435 0.81396 0.75388 0.53657 0.91825 0.90088 0.81109 0.13087 0.15847 0.23224 1.17435 0.81396 0.75381 0.53698 0.91283 0.90077 0.81672 0.13940 0.15039 0.23216 1.17438 0.81409 0.75454 0.52309 0.91523 0.90489 0.80171 -0.02648 0.17809 0.20769 1.17438 0.81409 0.75469 0.52405 0.90858 0.90771 0.80520 -0.01772 0.17684 0.19847 1.17437 0.81412 0.75384 0.52320 0.92684 0.89602 0.80295 0.12841 0.06066 0.17022 1.17437 0.81412 0.75405 0.52341 0.92025 0.89883 0.80623 0.12887 0.06698 0.16188 0.50764 0.22829 0.51109 0.24891 0.51776 0.23522 0.51718 0.22801 0.51827 0.24101 0.51812 0.23937 0.50940 0.22397 0.50436 0.19843 0.51645 0.23257 0.51585 0.23029 0.51946 0.23505 0.51938 0.23426 0.51905 0.24979 0.51876 0.24849 0.51938 0.24838 0.51913 0.24745 1.7140 1.0433 -0.9275 2.2105 -139.6186 -142.6022 -164.0357 4.9271 2.7177 -10.7058 9.1336 6.1499 -15.2835 4.9271 2.7177 -10.7058 34.0196 -79.3514 -33.8198 35.6379 -62.9804 -55.0815 22.2703 -26.2659 -5.0969 14.2663 -7547.2875 -3419.2177 -1155.0325 249.3383 178.1069 339.0975 -152.3036 241.9158 -44.3818 -1842.5979 -1631.8369 -787.5006 -134.5380 119.0530 126.9358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.76009999999974 AuxInfo=1/0/N:24,25,22,23,20,21,18,19,15,16,13,14,17,8,11,12,9,10,4,5,6,7,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClSNC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s6;s7;s9;s10;s4;s5;s11s13;s12s14;s1s8;s9;s10;s11;s12;s18;s19;s20s22;s21s23;s8;s8;s13;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.644699 0.000000 3.324070 3.028445 0.000000 4.062515 2.792885 1.429560 0.000000 4.008974 2.792775 1.428651 2.471820 0.000000 4.687661 1.841869 2.462438 1.404685 2.970571 0.000000 4.644383 1.841625 2.462030 2.966890 1.405433 2.766882 0.000000 2.822411 4.378812 1.472941 2.510684 2.507638 3.754172 3.754309 0.000000 5.830396 2.847007 3.787570 2.480974 4.359068 1.435229 4.051451 4.959821 0.000000 5.767189 2.847456 3.786931 4.353660 2.481595 4.050880 1.435420 4.960227 5.186990 0.000000 6.332384 4.186893 4.297532 2.868166 5.154016 2.480819 5.162173 5.189220 1.452007 6.365379 0.000000 6.241940 4.187040 4.297568 5.150889 2.869278 5.164721 2.481541 5.188863 6.370163 1.452183 7.410850 0.000000 4.794822 4.135467 2.488244 1.437013 3.685047 2.446713 4.342431 2.965342 2.853831 5.680132 2.458825 6.367034 0.000000 4.694811 4.134776 2.488428 3.691063 1.437296 4.352618 2.447333 2.957182 5.695746 2.854105 6.381859 2.459199 4.667194 0.000000 5.855510 4.668261 3.762997 2.460307 4.851402 2.828728 5.248076 4.333523 2.483344 6.541309 1.431253 7.376676 1.392303 5.916660 0.000000 5.746537 4.667562 3.763214 4.853378 2.461077 5.255555 2.829284 4.329285 6.553704 2.483414 7.386471 1.431321 5.909374 1.392493 7.076037 0.000000 1.883275 4.834756 2.516843 3.704637 3.077512 4.700620 4.169330 1.533694 5.994971 5.207415 6.403002 5.324124 4.364456 3.308278 5.675758 4.475632 0.000000 6.793755 3.168410 4.985918 3.807537 5.313088 2.523932 4.659565 6.244014 1.435566 5.551328 2.480725 6.875309 4.288709 6.660571 3.784376 7.323601 7.143433 0.000000 6.745248 3.169545 4.985124 5.304716 3.808132 4.654738 2.523931 6.246088 5.544400 1.435641 6.862837 2.480845 6.640924 4.289078 7.304735 3.784516 6.456226 5.536549 0.000000 7.610762 5.332291 5.730113 4.300663 6.552375 3.788713 6.454885 6.588895 2.489625 7.575370 1.432676 8.674198 3.774368 7.775837 2.501874 8.731371 7.794425 2.837090 7.913061 0.000000 7.515136 5.332564 5.730194 6.547680 4.301844 6.455906 3.789395 6.589634 7.577946 2.489853 8.670992 1.432696 7.757490 3.774779 8.717405 2.502049 6.628700 7.924468 2.837246 9.872195 0.000000 7.967674 4.559905 6.228784 4.944011 6.647066 3.792292 6.036382 7.410663 2.463300 6.885515 2.844131 8.197485 5.122242 7.973061 4.275164 8.648363 8.377247 1.396682 6.783954 2.446093 9.202849 0.000000 7.907097 4.560793 6.228083 6.638075 4.944726 6.031463 3.792385 7.413203 6.878239 2.463329 8.183537 2.844132 7.950560 5.122562 8.626581 4.275267 7.532125 6.784527 1.396615 9.189905 2.446183 7.960789 0.000000 8.335301 5.488230 6.549479 5.150041 7.189191 4.296424 6.824727 7.565204 2.862362 7.803483 2.461447 9.022710 4.920239 8.473104 3.776449 9.290084 8.669756 2.456918 7.887800 1.396175 10.113680 1.431023 9.101502 0.000000 8.253406 5.488735 6.549158 7.181788 5.151001 6.822442 4.296788 7.567207 7.800681 2.862432 9.013139 2.461380 8.451159 4.920559 9.270578 3.776546 7.611845 7.893908 2.456912 10.106244 1.396167 9.108127 1.431053 10.156025 0.000000 2.895542 4.778172 2.095197 2.545030 3.404516 3.832140 4.520417 1.101243 4.820088 5.832179 4.798670 6.197871 2.551532 4.016822 3.807071 5.397891 2.149690 6.164898 7.038846 6.121988 7.615491 7.205210 8.276846 7.191838 8.535829 0.000000 3.784581 5.165757 2.155181 3.164835 2.871492 4.479833 4.253211 1.113859 5.636946 5.297230 5.745315 5.264400 3.372071 2.835189 4.748636 4.183145 2.151618 6.960783 6.669486 7.122776 6.609221 8.095797 7.735548 8.172443 7.715286 1.778727 0.000000 4.840974 4.987416 2.716685 2.194533 3.964970 3.436219 4.898658 2.668321 3.947207 6.198517 3.446216 6.674251 1.094439 4.672450 2.154364 5.990249 4.130373 5.381752 7.301123 4.653518 8.072087 6.187218 8.561166 5.888018 8.909630 2.134635 2.801679 0.000000 4.722661 4.987613 2.718538 3.980206 2.195354 4.916504 3.437710 2.652016 6.225389 3.947969 6.704126 3.446134 4.687019 1.094349 6.013989 2.153564 3.037433 7.330628 5.382726 8.106738 4.653142 8.595719 6.187723 8.946521 5.887928 3.693566 2.165367 4.435846 0.000000 6.583222 5.764038 4.645004 3.453174 5.788866 3.924797 6.287434 4.986454 3.474473 7.569009 2.184293 8.332461 2.158825 6.744674 1.096077 7.938826 6.356155 4.661306 8.362336 2.729129 9.672153 4.911527 9.666550 4.119681 10.270355 4.323727 5.269814 2.479098 6.713346 0.000000 6.456895 5.763099 4.645499 5.793163 3.453964 6.297343 3.925424 4.980508 7.585693 3.474664 8.347606 2.184290 6.740412 2.159117 7.943298 1.096160 5.030072 8.386009 4.661568 9.692717 2.729152 9.694603 4.911709 10.296920 4.119748 6.063389 4.640669 6.690992 2.477867 8.742049 0.000000 2.425690 5.928028 3.458235 4.583069 4.060021 5.684822 5.226450 2.180203 6.921446 6.208367 7.182633 6.177141 5.004589 4.052481 6.309462 5.182710 1.101227 8.124908 7.490395 8.545262 7.428068 9.313412 8.513798 9.505890 8.490624 2.532198 2.420871 4.561725 3.528669 6.853514 5.560197 0.000000 2.422135 4.708528 2.755082 4.107896 2.763166 4.937537 3.752486 2.208863 6.327215 4.554067 6.923858 4.508854 4.997447 2.731462 6.324361 3.679657 1.099090 7.367846 5.810084 8.341192 5.730021 8.678586 6.767139 9.116897 6.736925 3.086116 2.628322 4.861282 2.620413 7.093057 4.192889 1.808773 0.000000 6.787224 2.697897 5.113002 4.159575 5.186114 2.761075 4.282329 6.455197 2.187201 4.986986 3.472281 6.385620 4.933541 6.518068 4.665434 7.016333 7.190155 1.095122 4.754883 3.932145 7.328107 2.164945 5.955864 3.450618 7.156256 6.527736 7.207596 6.011541 7.311640 5.618859 8.094472 8.231124 7.266156 0.000000 6.760849 2.699188 5.111273 5.175870 4.159311 4.273928 2.760214 6.457062 4.974336 2.186856 6.368148 3.472154 6.497959 4.933422 6.995072 4.665224 6.725447 4.747339 1.095070 7.310546 3.932250 5.947081 2.165177 7.142558 3.450775 7.118411 7.011481 7.284656 6.012441 8.069266 5.618889 7.804007 6.207246 3.860537 0.000000 8.167837 6.310195 6.336733 4.929283 7.269656 4.660016 7.322863 7.024750 3.477338 8.479113 2.182158 9.501036 4.110919 8.419879 2.723695 9.443175 8.290254 3.933692 8.900905 1.096625 10.726960 3.445899 10.176158 2.168362 11.034187 6.442551 7.471488 4.803383 8.633970 2.490780 10.356776 8.940595 8.927271 5.028740 8.346440 0.000000 8.060053 6.310367 6.337223 7.266300 4.930688 7.325418 4.660896 7.025145 8.484176 3.477643 9.500608 2.182302 8.402563 4.111510 9.431089 2.724099 7.003428 8.915060 3.933856 10.730353 1.096632 10.192609 3.445948 11.045434 2.168310 8.091590 6.898536 8.598732 4.802703 10.337676 2.490945 7.683867 6.060290 8.366180 5.028852 11.537609 0.000000 8.772549 5.143356 7.142984 5.920997 7.441413 4.681768 6.679615 8.372816 3.454759 7.381203 3.939661 8.737915 6.193239 8.762275 5.370696 9.327767 9.266213 2.161757 7.073060 3.433344 9.632594 1.095587 8.149795 2.189345 9.383887 8.212020 9.081092 7.265859 9.457259 5.989435 10.381224 10.233764 9.503728 2.491836 6.147053 4.345628 10.657190 0.000000 8.721368 5.144382 7.142041 7.430989 5.921551 6.672598 4.681670 8.375941 7.370095 3.454712 8.719622 3.939627 8.737866 6.193511 9.302567 5.370777 8.490406 7.069099 2.161595 9.614184 3.433412 8.144330 1.095553 9.371314 2.189395 9.193526 8.751771 9.421656 7.266448 10.349376 5.989638 9.493795 7.746388 6.151857 2.492131 10.635055 4.345643 8.186936 0.000000 9.349745 6.544420 7.628627 6.220261 8.278768 5.391666 7.900844 8.609855 3.957578 8.841765 3.456173 10.066034 5.896674 9.550610 4.666220 10.355228 9.724607 3.442702 8.859739 2.167353 11.122791 2.191886 10.031850 1.095304 11.115319 8.188502 9.199019 6.813145 10.011690 4.826186 11.354572 10.537025 10.196826 4.346967 8.080233 2.505753 12.058933 2.514851 10.237907 0.000000 9.264418 6.544915 7.628353 8.270819 6.221262 7.898036 5.392028 8.612286 8.838033 3.957628 10.054969 3.456099 9.527035 5.897003 10.333720 4.666343 8.611212 8.865244 3.442636 11.113676 2.167307 10.037818 2.191854 11.114097 1.095284 9.598456 8.718322 9.972327 6.812879 11.325187 4.826256 9.453861 7.696503 8.093685 4.347139 12.045594 2.505626 10.250306 2.514867 12.045763 0.000000 0.2521977 0.1485290 0.1089541 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= 284 284 284 284 284 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18145 NPrTT= 91522 LenC2= 15408 LenP2D= 47434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 285 285 285 285 285 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1759.07917432905 -1759.17058605698 -0.091411727932 -1759.33104562055 -0.160459563563 -1758.69501623975 0.636029380797 -1759.35085197071 -0.655835730956 -1759.42337338608 -0.072521415375 -1759.42387419527 -0.000500809194 -1759.42400575919 -0.000131563918 -1759.42400770133 -0.000001942135 -1759.42400759854 0.000000102784 -1759.42391617345 0.000091425094 -1759.42393282278 -0.000016649326 -1759.42393244029 0.000000382489 -1759.42393287933 -0.000000439043 -1759.42393288677 -0.000000007444 -1759.42393288792 -0.000000001151 -1759.42393288808 -0.000000000157 -1759.42393288807 0.000000000013 -1759.42393288817 -0.000000000098 -1759.42393289 19 1.753561167003e+03 -8.865418344414e+03 2.986188656629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 939524096 MDV= 939341219 LenX= 939341219 LenY= 939251974 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. 6.74332932e-01 4.10472760e-01 -3.64897862e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035030192 0.001103101 0.016674499 0.000286110 -0.029705080 0.041543326 0.001205175 -0.004591632 0.017739468 -0.001158249 0.017884835 -0.016930151 0.000447444 0.019855401 -0.016083506 -0.015644773 0.003030392 -0.009822242 0.014272475 0.000932101 -0.008745772 0.004530447 0.009624202 -0.019667349 0.005647117 -0.005411030 0.003131627 -0.005310755 -0.005226512 0.003234168 -0.012794321 0.007646658 -0.007092509 0.012859611 0.006485927 -0.007969531 0.013467161 0.001110857 0.001103851 -0.013085717 0.003266254 0.001821775 -0.015506697 -0.005306572 0.000618880 0.016133072 -0.006433917 0.000058831 0.031119928 -0.001415890 0.000302091 0.014409962 0.005275997 0.001598230 -0.014330078 0.005958611 0.002507748 0.002999033 0.013852330 -0.007011670 -0.002321717 0.013877685 -0.007015786 -0.013457468 -0.009085868 0.001698317 0.012999759 -0.009971000 0.001128670 -0.005353311 -0.014509241 0.006851359 0.004954904 -0.014840894 0.006735168 0.005591371 -0.002397555 0.005905811 -0.004260991 -0.004504933 0.002043144 0.001011201 0.002369689 -0.002167033 -0.001214137 0.002442881 -0.002073669 -0.002980222 0.001581662 -0.001630847 0.002940983 0.001398566 -0.001804318 -0.001396522 -0.000458989 -0.002388425 -0.000810731 0.003869510 -0.004250814 0.002293950 -0.000719335 0.000851191 -0.002091521 -0.000427115 0.000771593 -0.003749808 0.002167337 -0.002268151 0.003732475 0.001910838 -0.002468218 0.000537967 -0.003785723 0.002009253 -0.000677191 -0.003577855 0.001978593 -0.004620865 -0.001546682 -0.000344147 0.004355120 -0.001729009 -0.000573454 0.041543326 0.009827024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1759.44765283991 -1759.44762864642 0.000024193487 -1759.44762970016 -0.000001053737 -1759.44759442068 0.000035279481 -1759.44760448595 -0.000010065270 -1759.44759893655 0.000005549394 -1759.44760502572 -0.000006089170 -1759.44760524663 -0.000000220910 -1759.44760524785 -0.000000001224 -1759.44760524796 -0.000000000103 -1759.44760524793 0.000000000024 -1759.44760524798 -0.000000000048 -1759.44760525 12 1.752391964999e+03 -8.754349128998e+03 2.931305552478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 939524096 MDV= 939341219 LenX= 939341219 LenY= 939251974 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.685047 -88.097376 -14.041771 -9.963340 -9.960641 -9.959935 -9.958839 -9.940147 -9.938486 -9.925887 -9.924098 -9.920855 -9.918763 -9.918443 -9.915759 -9.914921 -9.912314 -9.909564 -9.909157 -9.908155 -9.907730 -9.907532 -9.906382 -9.906232 -9.904709 -9.163683 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1.029457 1.048372 1.068583 1.121371 1.132832 1.140320 1.145373 1.156558 1.170732 1.173844 1.182912 1.195706 1.200234 1.223223 1.238472 1.254842 1.276012 1.298805 1.318224 1.325095 1.333979 1.419985 1.452732 1.458760 1.470820 1.573232 5.144501 5.231956 5.294581 5.909244 5.917898 5.932651 7.556056 8.667189 22.253225 22.308820 22.467960 22.478207 22.486867 22.563668 22.572537 22.574404 22.582906 22.588788 22.604827 22.624472 22.672822 22.687339 22.688097 22.689208 22.747586 22.757207 22.762029 22.771927 22.801298 22.812707 31.567753 191.830884 217.540912 137.017137 121.095887 22.046463 15.957610 15.957954 15.955335 15.955501 15.952939 15.952964 15.953378 15.953405 15.953414 15.953442 15.954057 15.954118 15.954068 15.954066 15.954210 15.955622 15.955920 15.954259 15.955614 15.955937 15.954244 15.954270 21.398360 18.392553 20.479540 20.497483 20.497980 17.452633 17.459693 17.472835 1.790329 1.506989 1.550810 2.091624 1.539802 1.919858 1.611835 1.621295 1.983579 1.644191 1.759297 1.816910 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13.870091 16.519920 16.548128 16.540128 29.847531 34.761876 57.410379 57.410571 57.406349 57.407490 57.407760 57.402795 57.399062 57.399108 57.399508 57.401496 57.397496 57.410770 57.402469 57.403311 57.404992 57.403549 57.399630 57.396996 57.388449 57.389206 57.382612 57.388447 80.070286 495.403839 561.715505 1.752391964999D+03 PT9927.400S 2018-01-21T07:49:29.000+01:00 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 40 41 Cl S N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.001137 0.251248 -0.309433 0.588055 0.559305 -0.575766 -0.601449 -0.422700 0.379357 0.368388 0.402332 0.403866 -0.403131 -0.413829 -0.479057 -0.478037 -0.613316 -0.390507 -0.388348 -0.430557 -0.431367 -0.247230 -0.246289 -0.250621 -0.248989 0.264068 0.240002 0.247021 0.254802 0.240724 0.242511 0.266625 0.297210 0.250974 0.253861 0.245484 0.246358 0.231159 0.232751 0.232243 0.233419 0.00000 -9.95993 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0.55249 -0.06645 -0.09848 -0.51206 0.41060 -0.04326 -0.89685 -0.03360 -0.00825 0.08098 -0.10206 -0.44015 -0.98369 -0.41474 -0.11028 0.24723 0.20659 0.06920 -1.50102 0.78196 1.12438 -2.04312 0.14396 0.00044 -0.38292 -0.25166 -0.74157 -0.35452 1.59409 -0.25793 0.94247 1.25090 -0.40462 1.40331 -0.42762 0.45248 1.82365 -0.92587 -1.47520 0.20255 0.00966 -0.03517 -0.05278 0.01596 0.00306 0.01271 -0.02972 -0.02535 -0.03712 -0.03865 -0.06911 0.04641 -0.04568 -0.00158 0.04525 -0.04064 0.04260 0.00774 0.03474 -0.01275 -0.01819 -0.04677 -0.01400 0.00430 -0.05428 0.03653 -0.06053 0.05818 0.01971 0.02649 -0.00289 -0.00524 -0.00501 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22404 0.97400 1.01229 1.08327 0.92591 1.79897 1.80252 1.78585 0.22801 0.22772 0.22904 0.87087 0.91623 0.70400 0.90023 0.96618 0.64853 0.74105 1.22733 0.97837 1.00640 1.07905 0.88444 1.78840 1.80740 1.79943 0.21207 0.20917 0.21097 0.57608 0.81840 0.70964 0.26470 0.79218 0.65448 1.15906 0.83116 0.80125 0.76711 0.93940 0.93507 1.22736 0.06721 0.09493 0.46581 1.17436 0.81395 0.76034 0.31283 0.83358 0.89112 0.85180 -0.04583 -0.13437 0.01321 1.17435 0.81395 0.75839 0.32699 0.83982 0.89066 0.84983 -0.05564 -0.15579 0.01566 1.17435 0.81374 0.72931 0.74237 0.86046 0.89984 0.82904 0.13530 0.24905 0.17847 1.17435 0.81373 0.72885 0.74666 0.85786 0.90251 0.82797 0.13340 0.24777 0.18172 1.17430 0.81424 0.73292 0.62601 0.95740 0.77719 0.90939 0.19301 0.06707 0.10944 1.17434 0.81377 0.75216 0.46982 0.89104 0.90220 0.81679 -0.26604 -0.07373 0.10473 1.17434 0.81377 0.75208 0.47079 0.89066 0.90469 0.81462 -0.27314 -0.07523 0.10799 1.17434 0.81383 0.75466 0.44514 0.90030 0.89711 0.81427 -0.21089 -0.08545 0.07465 1.17434 0.81382 0.75448 0.44727 0.89956 0.89968 0.81229 -0.21659 -0.08478 0.08253 1.17434 0.81404 0.74802 0.54455 0.90215 0.91241 0.81483 0.03057 0.20453 0.21326 1.17433 0.81404 0.74728 0.53686 0.90118 0.91957 0.81088 0.04975 0.20338 0.20793 1.17437 0.81398 0.75047 0.56935 0.91678 0.89153 0.80870 0.21741 0.12479 0.21768 1.17437 0.81398 0.74982 0.57372 0.91743 0.89488 0.80470 0.22236 0.11714 0.22220 1.17445 0.81409 0.73003 0.79418 0.90915 0.95406 0.72691 0.18739 0.22917 0.07412 1.17436 0.81401 0.75159 0.55166 0.92536 0.88718 0.80512 0.16669 0.10150 0.23428 1.17436 0.81400 0.75168 0.55205 0.92610 0.88915 0.80219 0.17102 0.09617 0.23569 1.17438 0.81400 0.75290 0.55284 0.90332 0.90447 0.80526 0.13248 0.15027 0.23772 1.17438 0.81400 0.75283 0.55281 0.90359 0.90703 0.80259 0.13729 0.14331 0.23804 1.17441 0.81412 0.75472 0.53374 0.89775 0.91259 0.79284 -0.00504 0.16841 0.19849 1.17441 0.81412 0.75476 0.53448 0.89669 0.91638 0.79005 -0.00611 0.16660 0.20030 1.17440 0.81415 0.75353 0.53255 0.91320 0.89802 0.79618 0.13407 0.05295 0.18048 1.17440 0.81415 0.75355 0.53407 0.91195 0.90174 0.79356 0.12967 0.05299 0.18400 0.51123 0.22706 0.51191 0.27560 0.51715 0.24615 0.51769 0.24395 0.51542 0.24624 0.51546 0.24579 0.50993 0.22877 0.50955 0.19543 0.51378 0.23398 0.51358 0.23274 0.51623 0.24187 0.51619 0.24189 0.51598 0.25624 0.51591 0.25569 0.51598 0.25527 0.51594 0.25485 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl S N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.041483 0.240470 -0.288356 0.529020 0.541802 -0.611919 -0.614807 -0.360975 0.414921 0.419432 0.422053 0.417396 -0.358691 -0.365188 -0.485056 -0.490607 -0.593560 -0.411742 -0.412428 -0.427638 -0.425850 -0.242052 -0.241680 -0.249541 -0.250078 0.261712 0.212486 0.236701 0.238357 0.238336 0.238750 0.261295 0.295022 0.252242 0.253682 0.241910 0.241917 0.227782 0.228400 0.228752 0.229214 0.00000 2.81485087e-01 7.17800464e-01 -1.24876490e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7155 1.8245 -3.1740 3.7303 -138.9014 -136.9131 -169.6218 2.7097 0.4909 -15.7608 9.5774 11.5657 -21.1431 2.7097 0.4909 -15.7608 -3.4657 -57.4088 -104.3002 12.6827 -54.0299 -80.4542 -3.1646 -38.5949 -45.3530 3.7535 -7479.5927 -3927.0846 -1288.9840 -44.7439 -27.3640 -2.9495 -398.0651 -46.6347 -272.7734 -1867.5956 -1634.1130 -1007.4371 -139.3470 -3.1519 -22.4381 0 -1759.4476052 3.656E-9 2.427E-5 7.1205659,8.5987838,-15.7193497,2.014593,0.3649953,-11.7177605 C01 [X(C22H16Cl1N1S1)] 0.2814851 0.7178005 -1.2487649 @ -0.000019311 -0.000013630 0.000031533 -0.000003401 -0.000025925 -0.000018553 -0.000019711 0.000055913 -0.000018144 0.000021679 -0.000032027 0.000049428 -0.000025045 -0.000078839 0.000045475 0.000034747 0.000079023 -0.000028991 -0.000018360 0.000098827 -0.000018098 0.000022404 -0.000024156 0.000074011 -0.000021700 -0.000029958 0.000001073 0.000017311 -0.000031445 0.000005559 -0.000006794 -0.000041000 0.000018222 0.000008762 -0.000041982 0.000013153 -0.000044240 -0.000005020 -0.000016293 0.000036151 -0.000011241 -0.000010847 0.000041774 0.000034434 0.000000502 -0.000031092 0.000039954 -0.000004890 -0.000000358 -0.000020750 -0.000061547 0.000011374 0.000012067 -0.000014421 -0.000012222 0.000022099 -0.000007409 0.000008112 0.000020072 -0.000009255 -0.000002345 0.000032387 -0.000005118 -0.000017262 -0.000001238 -0.000002270 0.000020053 0.000003580 -0.000006498 0.000006405 -0.000019993 0.000007470 -0.000007542 -0.000017471 0.000000059 -0.000001913 0.000007481 0.000020285 0.000022297 0.000007139 -0.000028966 -0.000001491 0.000000811 0.000006816 -0.000005685 0.000006189 -0.000006644 -0.000003894 -0.000002375 0.000003752 0.000003307 0.000002154 0.000000603 -0.000018826 -0.000010073 0.000003621 -0.000006733 0.000004539 0.000006576 -0.000002807 -0.000007966 -0.000001519 0.000007770 -0.000008824 -0.000003479 0.000000511 -0.000002223 0.000000387 0.000000327 0.000002270 0.000000188 0.000004968 -0.000004763 -0.000007097 -0.000001539 0.000000138 -0.000006139 0.000001990 -0.000003050 -0.000006952 0.000002328 0.000004877 -0.000005584 345.76009999999974 AuxInfo=1/0/N:24,25,22,23,20,21,18,19,15,16,13,14,17,8,11,12,9,10,4,5,6,7,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClSNC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s6;s7;s9;s10;s4;s5;s11s13;s12s14;s1s8;s9;s10;s11;s12;s18;s19;s20s22;s21s23;s8;s8;s13;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000243191 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C22H16ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.76009999999974 0 1 AuxInfo=1/0/N:24,25,22,23,20,21,18,19,15,16,13,14,17,8,11,12,9,10,4,5,6,7,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClSNC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s6;s7;s9;s10;s4;s5;s11s13;s12s14;s1s8;s9;s10;s11;s12;s18;s19;s20s22;s21s23;s8;s8;s13;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3664.inp" -scrdir="/scratch/" chk=000243191-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243191 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 35 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000303 0.000064 0.104601 0.014144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.987938e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2311.2040364002 298 688 298 94 94 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.76009999999974 AuxInfo=1/0/N:24,25,22,23,20,21,18,19,15,16,13,14,17,8,11,12,9,10,4,5,6,7,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClSNC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s6;s7;s9;s10;s4;s5;s11s13;s12s14;s1s8;s9;s10;s11;s12;s18;s19;s20s22;s21s23;s8;s8;s13;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.644698 0.000000 3.324070 3.028445 0.000000 4.062515 2.792885 1.429560 0.000000 4.008973 2.792776 1.428651 2.471820 0.000000 4.687662 1.841869 2.462438 1.404685 2.970571 0.000000 4.644382 1.841625 2.462029 2.966889 1.405433 2.766882 0.000000 2.822411 4.378812 1.472941 2.510684 2.507637 3.754172 3.754309 0.000000 5.830397 2.847008 3.787570 2.480974 4.359068 1.435229 4.051451 4.959821 0.000000 5.767189 2.847456 3.786931 4.353660 2.481595 4.050880 1.435421 4.960227 5.186990 0.000000 6.332384 4.186893 4.297532 2.868166 5.154016 2.480820 5.162174 5.189220 1.452007 6.365379 0.000000 6.241939 4.187039 4.297568 5.150889 2.869278 5.164721 2.481541 5.188863 6.370162 1.452183 7.410851 0.000000 4.794822 4.135467 2.488244 1.437013 3.685047 2.446714 4.342431 2.965342 2.853831 5.680133 2.458826 6.367035 0.000000 4.694810 4.134777 2.488428 3.691063 1.437296 4.352618 2.447333 2.957182 5.695746 2.854105 6.381859 2.459199 4.667194 0.000000 5.855509 4.668261 3.762997 2.460307 4.851402 2.828728 5.248076 4.333523 2.483345 6.541309 1.431253 7.376676 1.392303 5.916660 0.000000 5.746537 4.667563 3.763215 4.853378 2.461077 5.255555 2.829284 4.329285 6.553704 2.483414 7.386471 1.431320 5.909374 1.392493 7.076038 0.000000 1.883275 4.834756 2.516843 3.704637 3.077511 4.700620 4.169329 1.533694 5.994971 5.207415 6.403002 5.324123 4.364456 3.308278 5.675757 4.475632 0.000000 6.793754 3.168411 4.985918 3.807537 5.313088 2.523932 4.659565 6.244014 1.435566 5.551328 2.480725 6.875310 4.288709 6.660572 3.784376 7.323601 7.143433 0.000000 6.745248 3.169545 4.985124 5.304716 3.808132 4.654738 2.523932 6.246088 5.544400 1.435641 6.862837 2.480845 6.640924 4.289078 7.304735 3.784516 6.456225 5.536549 0.000000 7.610762 5.332291 5.730113 4.300663 6.552375 3.788712 6.454884 6.588894 2.489625 7.575370 1.432675 8.674198 3.774368 7.775837 2.501875 8.731371 7.794425 2.837089 7.913060 0.000000 7.515135 5.332563 5.730194 6.547680 4.301844 6.455906 3.789396 6.589633 7.577946 2.489852 8.670993 1.432696 7.757490 3.774778 8.717405 2.502048 6.628699 7.924468 2.837246 9.872195 0.000000 7.967673 4.559905 6.228784 4.944011 6.647066 3.792292 6.036382 7.410663 2.463300 6.885516 2.844131 8.197485 5.122242 7.973061 4.275164 8.648363 8.377247 1.396682 6.783954 2.446093 9.202849 0.000000 7.907097 4.560792 6.228083 6.638074 4.944726 6.031462 3.792385 7.413203 6.878238 2.463329 8.183537 2.844133 7.950561 5.122563 8.626580 4.275268 7.532124 6.784527 1.396615 9.189904 2.446184 7.960788 0.000000 8.335300 5.488230 6.549479 5.150041 7.189191 4.296424 6.824727 7.565204 2.862362 7.803484 2.461446 9.022710 4.920239 8.473105 3.776449 9.290084 8.669756 2.456918 7.887800 1.396175 10.113680 1.431023 9.101502 0.000000 8.253405 5.488735 6.549157 7.181787 5.151001 6.822441 4.296789 7.567206 7.800680 2.862432 9.013140 2.461380 8.451159 4.920559 9.270577 3.776546 7.611844 7.893908 2.456912 10.106244 1.396167 9.108127 1.431053 10.156025 0.000000 2.895541 4.778172 2.095197 2.545030 3.404516 3.832140 4.520416 1.101243 4.820089 5.832179 4.798670 6.197871 2.551532 4.016823 3.807071 5.397891 2.149690 6.164898 7.038846 6.121988 7.615491 7.205210 8.276846 7.191838 8.535829 0.000000 3.784581 5.165758 2.155181 3.164835 2.871491 4.479833 4.253210 1.113859 5.636946 5.297230 5.745315 5.264400 3.372070 2.835189 4.748635 4.183146 2.151618 6.960783 6.669486 7.122775 6.609221 8.095797 7.735548 8.172442 7.715286 1.778727 0.000000 4.840974 4.987417 2.716686 2.194533 3.964970 3.436219 4.898657 2.668322 3.947206 6.198517 3.446215 6.674251 1.094439 4.672450 2.154363 5.990250 4.130374 5.381751 7.301123 4.653517 8.072087 6.187218 8.561166 5.888017 8.909630 2.134636 2.801680 0.000000 4.722660 4.987613 2.718537 3.980206 2.195353 4.916503 3.437709 2.652015 6.225389 3.947969 6.704126 3.446134 4.687019 1.094348 6.013988 2.153564 3.037431 7.330628 5.382726 8.106737 4.653142 8.595719 6.187723 8.946520 5.887928 3.693565 2.165367 4.435846 0.000000 6.583221 5.764038 4.645004 3.453174 5.788866 3.924796 6.287434 4.986454 3.474473 7.569009 2.184292 8.332460 2.158825 6.744674 1.096077 7.938826 6.356155 4.661305 8.362336 2.729128 9.672152 4.911527 9.666550 4.119681 10.270354 4.323727 5.269813 2.479097 6.713346 0.000000 6.456894 5.763099 4.645499 5.793162 3.453963 6.297343 3.925423 4.980508 7.585692 3.474664 8.347606 2.184289 6.740413 2.159116 7.943298 1.096160 5.030071 8.386009 4.661567 9.692716 2.729151 9.694603 4.911709 10.296919 4.119747 6.063389 4.640670 6.690993 2.477868 8.742049 0.000000 2.425689 5.928028 3.458235 4.583069 4.060022 5.684822 5.226449 2.180203 6.921447 6.208367 7.182633 6.177141 5.004589 4.052481 6.309462 5.182710 1.101228 8.124907 7.490395 8.545262 7.428068 9.313412 8.513798 9.505890 8.490624 2.532198 2.420872 4.561726 3.528669 6.853514 5.560197 0.000000 2.422135 4.708528 2.755082 4.107896 2.763166 4.937537 3.752486 2.208863 6.327216 4.554067 6.923859 4.508853 4.997447 2.731462 6.324361 3.679658 1.099090 7.367846 5.810084 8.341192 5.730021 8.678586 6.767139 9.116897 6.736925 3.086116 2.628322 4.861282 2.620412 7.093057 4.192889 1.808773 0.000000 6.787224 2.697897 5.113001 4.159575 5.186114 2.761075 4.282329 6.455197 2.187200 4.986986 3.472281 6.385621 4.933541 6.518068 4.665433 7.016333 7.190155 1.095122 4.754884 3.932144 7.328107 2.164945 5.955864 3.450618 7.156256 6.527736 7.207595 6.011540 7.311640 5.618858 8.094471 8.231124 7.266156 0.000000 6.760849 2.699187 5.111273 5.175870 4.159311 4.273927 2.760214 6.457062 4.974335 2.186856 6.368148 3.472155 6.497959 4.933422 6.995072 4.665224 6.725446 4.747339 1.095071 7.310546 3.932250 5.947081 2.165177 7.142558 3.450775 7.118411 7.011480 7.284655 6.012441 8.069266 5.618889 7.804007 6.207246 3.860537 0.000000 8.167836 6.310196 6.336733 4.929283 7.269655 4.660016 7.322863 7.024750 3.477338 8.479113 2.182157 9.501036 4.110919 8.419879 2.723696 9.443175 8.290254 3.933692 8.900905 1.096625 10.726960 3.445900 10.176158 2.168362 11.034187 6.442551 7.471487 4.803383 8.633970 2.490780 10.356776 8.940595 8.927271 5.028740 8.346440 0.000000 8.060052 6.310367 6.337223 7.266299 4.930688 7.325417 4.660896 7.025145 8.484176 3.477642 9.500608 2.182302 8.402563 4.111510 9.431088 2.724098 7.003427 8.915060 3.933856 10.730352 1.096631 10.192608 3.445948 11.045434 2.168310 8.091590 6.898536 8.598732 4.802703 10.337675 2.490944 7.683868 6.060290 8.366180 5.028852 11.537608 0.000000 8.772549 5.143357 7.142984 5.920997 7.441413 4.681768 6.679615 8.372816 3.454758 7.381203 3.939661 8.737916 6.193239 8.762276 5.370696 9.327767 9.266213 2.161757 7.073060 3.433344 9.632594 1.095587 8.149794 2.189345 9.383886 8.212020 9.081092 7.265859 9.457259 5.989434 10.381224 10.233764 9.503728 2.491836 6.147053 4.345628 10.657190 0.000000 8.721367 5.144382 7.142040 7.430989 5.921551 6.672598 4.681671 8.375940 7.370094 3.454711 8.719622 3.939627 8.737867 6.193511 9.302567 5.370777 8.490406 7.069099 2.161595 9.614184 3.433412 8.144330 1.095553 9.371315 2.189395 9.193526 8.751771 9.421656 7.266448 10.349376 5.989637 9.493795 7.746387 6.151858 2.492132 10.635055 4.345642 8.186936 0.000000 9.349745 6.544420 7.628627 6.220261 8.278768 5.391666 7.900843 8.609855 3.957578 8.841765 3.456173 10.066034 5.896674 9.550610 4.666220 10.355228 9.724608 3.442702 8.859739 2.167353 11.122790 2.191886 10.031850 1.095304 11.115318 8.188502 9.199019 6.813144 10.011689 4.826186 11.354571 10.537025 10.196826 4.346967 8.080233 2.505753 12.058932 2.514850 10.237907 0.000000 9.264417 6.544914 7.628353 8.270819 6.221262 7.898036 5.392029 8.612286 8.838032 3.957628 10.054970 3.456099 9.527036 5.897003 10.333720 4.666343 8.611212 8.865244 3.442636 11.113675 2.167308 10.037818 2.191855 11.114097 1.095284 9.598457 8.718322 9.972327 6.812879 11.325186 4.826256 9.453862 7.696503 8.093684 4.347139 12.045594 2.505626 10.250306 2.514867 12.045762 0.000000 C22H16ClNS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.76009999999974 AuxInfo=1/0/N:24,25,22,23,20,21,18,19,15,16,13,14,17,8,11,12,9,10,4,5,6,7,1,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClSNC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s6;s7;s9;s10;s4;s5;s11s13;s12s14;s1s8;s9;s10;s11;s12;s18;s19;s20s22;s21s23;s8;s8;s13;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2521977 0.1485290 0.1089541 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= 18145 NPrTT= 91522 LenC2= 15408 LenP2D= 47434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 285 285 285 285 285 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1759.12507045156 -1759.19218407164 -0.067113620080 -1759.33078219735 -0.138598125719 -1758.87227482424 0.458507373114 -1759.40410148502 -0.531826660775 -1759.44629260410 -0.042191119089 -1759.44746491116 -0.001172307061 -1759.44758279646 -0.000117885291 -1759.44758828929 -0.000005492833 -1759.44759183433 -0.000003545045 -1759.44748893123 0.000102903103 -1759.44750466996 -0.000015738731 -1759.44750366311 0.000001006855 -1759.44750479514 -0.000001132034 -1759.44750481331 -0.000000018167 -1759.44750481436 -0.000000001057 -1759.44750481450 -0.000000000131 -1759.44750481453 -0.000000000030 -1759.44750481453 -0.000000000001 -1759.44750481 19 1.752392458819e+03 -8.754349750477e+03 2.931305750443e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289108 IEndB= 289108 NGot= 939524096 MDV= 939340731 LenX= 939340731 LenY= 939251486 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523384 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= 750000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 1.00D+03 1.65D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 2.33D+02 2.12D+00. 123 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 1.34D+00 9.98D-02. 123 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 7.61D-04 1.73D-03. 100 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 2.00D-07 3.43D-05. 22 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 3.44D-11 5.72D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 8.65D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 617 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.914 -3.551 291.452 -7.107 -61.310 177.075 736.256 -2.784 640.483 -23.222 -212.418 381.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6938.200S 2018-01-21T08:18:34.000+01:00 -100.68502 -88.09740 -14.04178 -9.96334 -9.96064 -9.95992 -9.95884 -9.94014 -9.93849 -9.92588 -9.92410 -9.92085 -9.91877 -9.91843 -9.91576 -9.91491 -9.91232 -9.90956 -9.90914 -9.90814 -9.90773 -9.90753 -9.90637 -9.90623 -9.90471 -9.16366 -7.69869 -6.98960 -6.97577 -6.97545 -5.72175 -5.71717 -5.70771 -0.89469 -0.80254 -0.80097 -0.77435 -0.75587 -0.75071 -0.73402 -0.70758 -0.69064 -0.68655 -0.67612 -0.66108 -0.65569 -0.62078 -0.59299 -0.58315 -0.56482 -0.56070 -0.54122 -0.53658 -0.51834 -0.49380 -0.48152 -0.46593 -0.45892 -0.45704 -0.45154 -0.42615 -0.41880 -0.41161 -0.40659 -0.39852 -0.39430 -0.38550 -0.38133 -0.37698 -0.37402 -0.37085 -0.36650 -0.36243 -0.35868 -0.35210 -0.34237 -0.33120 -0.32405 -0.31765 -0.30976 -0.30842 -0.29816 -0.29389 -0.28726 -0.26789 -0.25960 -0.25848 -0.25126 -0.24937 -0.22744 -0.22217 -0.20367 -0.19868 -0.16239 -0.07683 -0.07103 -0.04691 -0.04036 -0.02679 -0.01966 -0.00901 0.01742 0.02420 0.04247 0.04603 0.07383 0.08488 0.09456 0.09937 0.10484 0.11074 0.11521 0.12242 0.12781 0.12842 0.13146 0.13211 0.13741 0.13920 0.14014 0.15393 0.16172 0.16947 0.17221 0.17769 0.18294 0.19439 0.20769 0.21248 0.21707 0.22006 0.22760 0.23155 0.23637 0.24387 0.24742 0.25142 0.25875 0.25975 0.26530 0.26695 0.26990 0.27143 0.28177 0.29401 0.30270 0.30521 0.30826 0.31684 0.32138 0.32857 0.33490 0.33791 0.34041 0.34576 0.34662 0.35136 0.35899 0.36035 0.36303 0.36713 0.37115 0.37673 0.37963 0.38316 0.38385 0.38691 0.38964 0.39089 0.39438 0.39548 0.40263 0.40929 0.41226 0.41749 0.42108 0.42641 0.43126 0.43547 0.43665 0.44621 0.45967 0.46241 0.46534 0.47410 0.47843 0.48144 0.49920 0.51031 0.51829 0.52645 0.53361 0.55011 0.56118 0.56281 0.57432 0.57919 0.58699 0.59694 0.60305 0.61731 0.61989 0.62284 0.63055 0.64740 0.65773 0.65822 0.66911 0.67646 0.69621 0.71223 0.71320 0.72396 0.73459 0.75166 0.76126 0.77462 0.77832 0.80853 0.81698 0.82292 0.82710 0.83586 0.86405 0.88265 0.91127 0.91376 0.92982 0.94009 0.94588 0.95202 0.95363 0.97691 0.98202 0.98466 0.99837 1.00103 1.01697 1.02070 1.02946 1.04829 1.06860 1.12137 1.13285 1.14032 1.14537 1.15656 1.17072 1.17384 1.18292 1.19572 1.20025 1.22316 1.23844 1.25483 1.27594 1.29881 1.31824 1.32512 1.33396 1.41999 1.45273 1.45877 1.47081 1.57325 5.14446 5.23195 5.29456 5.90930 5.91790 5.93269 7.55604 8.66721 22.25323 22.30883 22.46797 22.47821 22.48687 22.56368 22.57255 22.57441 22.58291 22.58879 22.60483 22.62448 22.67283 22.68735 22.68810 22.68921 22.74759 22.75721 22.76204 22.77193 22.80130 22.81271 31.56774 191.83086 217.54094 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl S N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.041491 0.240762 -0.288392 0.528959 0.541834 -0.611932 -0.614808 -0.360883 0.414740 0.419261 0.422047 0.417426 -0.358716 -0.365201 -0.485111 -0.490582 -0.593606 -0.411689 -0.412279 -0.427611 -0.425900 -0.242010 -0.241676 -0.249496 -0.250039 0.261709 0.212458 0.236690 0.238358 0.238344 0.238740 0.261295 0.295003 0.252264 0.253662 0.241891 0.241891 0.227771 0.228401 0.228729 0.229188 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S N C C C C C C C C C C C C C C C C C C C C C C -0.041491 0.240762 -0.288392 0.528959 0.541834 -0.611932 -0.614808 0.113283 0.414740 0.419261 0.422047 0.417426 -0.122025 -0.126843 -0.246767 -0.251843 -0.037308 -0.159425 -0.158617 -0.185720 -0.184009 -0.014239 -0.013275 -0.020767 -0.020852 0.00000 2.87469816e-01 5.34417652e-01 -1.33640058e+00 4.08913528e+02 -3.55085814e+00 2.91452162e+02 -7.10724062e+00 -6.13099766e+01 1.77075144e+02 -10.2674 -8.6057 -3.7833 -0.0013 0.0019 0.0022 21.2954 24.2733 39.3649 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9329 24.2159 39.3628 56.4736 73.4977 107.0323 114.5473 154.0282 158.7813 189.8793 210.4053 219.2231 223.6689 280.8498 299.8220 317.3996 341.1482 375.8255 398.5414 408.0294 412.2832 420.5261 431.6560 473.0070 517.5087 520.0085 527.9601 535.4487 536.1605 547.8695 558.5102 567.8410 611.9761 625.6972 645.1872 665.9787 666.3094 687.7602 754.3694 757.3857 771.7766 782.6781 786.5573 809.4828 810.4141 813.9089 817.3199 841.1751 878.2149 880.6474 910.9822 922.6958 944.8453 945.1961 949.3571 966.0947 966.7753 973.7832 989.2861 990.3025 994.2041 1026.6637 1029.5610 1051.5254 1131.4799 1137.3995 1146.7706 1161.7850 1168.1972 1172.6586 1174.4968 1179.0892 1229.0795 1236.3939 1237.1781 1253.3300 1263.1884 1270.8150 1299.4276 1320.7968 1336.5934 1348.9415 1379.2867 1397.7086 1402.1353 1408.3060 1412.6975 1425.5979 1430.3863 1443.0560 1454.3278 1463.8111 1470.2739 1504.0322 1509.4819 1561.8804 1572.3558 1592.3685 1607.8536 1627.6718 1635.4826 2918.9025 3055.7474 3084.3967 3121.4968 3121.6462 3127.7388 3128.4765 3132.4047 3133.0446 3140.2281 3147.5176 3148.1725 3155.4486 3156.1697 3163.6702 3164.3518 10.6903 10.2455 7.3507 4.5017 5.2392 4.6191 5.3062 6.0955 3.6436 5.4765 3.9926 4.9402 5.3929 3.9457 5.8686 3.9074 5.9588 4.5451 4.1449 5.2857 4.6455 3.4462 4.6821 3.5186 3.7950 5.6523 7.0332 3.4087 3.9493 3.9982 4.6576 5.6808 5.1948 5.4438 5.3964 4.4552 4.6910 4.1464 1.3306 1.3470 4.9204 3.0599 3.0775 5.7019 3.5068 1.6917 1.4691 3.1350 1.6589 1.6645 2.1184 4.5679 1.3962 1.6306 2.0759 1.4135 1.4936 3.7157 1.3368 1.3341 3.9000 2.2878 2.2157 1.9508 1.7403 1.6833 2.7444 1.3074 1.2769 1.1534 1.1195 1.3228 1.4597 1.8533 1.8383 2.1542 1.6052 2.0019 1.3501 2.2429 2.1505 2.5873 1.4589 6.5126 3.7901 3.1279 3.5942 3.6227 3.9976 1.1040 2.4775 1.6768 1.4826 3.3763 3.6300 8.1113 8.3853 6.1573 5.9984 6.7020 7.3464 1.0711 1.0580 1.0888 1.0865 1.0867 1.0872 1.0873 1.0879 1.0879 1.1090 1.0946 1.0945 1.0960 1.0960 1.1005 1.1004 0.0028 0.0035 0.0067 0.0085 0.0167 0.0312 0.0410 0.0852 0.0541 0.1163 0.1041 0.1399 0.1590 0.1834 0.3108 0.2319 0.4086 0.3782 0.3879 0.5185 0.4652 0.3591 0.5140 0.4638 0.5988 0.9005 1.1551 0.5758 0.6689 0.7071 0.8560 1.0792 1.1463 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