Gaussian 09 GINC-KIMIK2031 CBGUSER 000206434 EM64L-G09RevD.01 14-Nov-2017 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 343.65659999999974 0 1 AuxInfo=1/0/N:17,16,14,13,20,21,23,24,10,22,19,12,25,18,9,8,11,15,1,7,6,5,3,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,17.3,18.3,20.2,24.1/rA:42ClOOO1ONN2C3C3CC3C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s6;s7s9;s10;s8;s9;s2s4s11;s13;s14s16;s3;s2s18;s12;s12;s5s18;s20;s21;s1s23s24;s10;s10;s13;s14;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s24;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28313.inp" -scrdir="/scratch/" chk=000206434.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 000206434 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 15 19 18 41 15 22 42 7 8 10 11 9 13 11 14 12 26 27 15 20 21 16 28 17 29 17 30 31 19 22 32 33 34 23 35 24 36 37 38 25 39 25 40 1.7241 1.3832 1.4518 1.4301 0.9786 1.2099 1.4289 0.9838 1.3502 1.4143 1.4793 1.3637 1.4325 1.4102 1.4462 1.409 1.5098 1.1216 1.1163 1.4648 1.4021 1.404 1.3818 1.0853 1.3812 1.0924 1.4246 1.0907 1.0899 1.5391 1.5379 1.1189 1.1034 1.1074 1.3976 1.0894 1.3961 1.0933 1.1032 1.1121 1.3969 1.0901 1.3977 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 18 22 7 7 8 6 6 6 9 8 8 11 6 6 6 12 12 26 7 7 9 10 10 20 8 8 16 9 9 17 2 2 4 13 13 17 14 14 16 3 3 3 19 19 22 2 2 2 18 18 33 12 12 23 12 12 24 5 5 5 18 18 37 20 20 25 21 21 25 1 1 23 2 3 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 19 41 42 8 10 10 11 9 13 13 11 14 14 12 26 27 26 27 27 9 15 15 20 21 21 16 28 28 17 29 29 4 11 11 17 30 30 16 31 31 19 22 32 22 32 32 18 33 34 33 34 34 23 35 35 24 36 36 18 37 38 37 38 38 25 39 39 25 40 40 23 24 24 117.2889 111.5834 109.9752 111.7239 120.6998 127.397 107.5474 105.5933 132.6635 121.7417 105.0853 119.9652 134.9494 111.2708 109.0823 108.2447 109.8688 111.824 106.3938 110.0321 125.3314 124.6318 119.974 119.8366 120.1853 116.8591 120.9038 122.234 117.9504 119.3842 122.6647 121.5112 110.748 127.7362 121.8906 119.8723 118.2367 121.5929 120.0741 118.3326 108.877 110.9242 102.3437 111.9916 111.4792 110.8108 108.0062 102.6094 110.8539 113.3135 111.6041 110.0842 120.1353 120.5022 119.3623 120.1739 120.0273 119.7975 110.5369 109.3029 103.4845 112.3556 111.3419 109.4413 118.7563 120.6551 120.5885 118.726 120.609 120.6649 118.956 119.0217 122.0223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 15 15 15 41 41 41 42 42 42 8 10 7 7 10 10 7 7 7 8 8 8 6 6 6 6 13 13 6 6 9 9 8 8 14 14 8 8 11 11 6 6 26 26 27 27 7 7 9 9 10 10 21 21 10 10 20 20 8 8 28 28 9 9 29 29 13 13 30 30 3 3 3 22 22 22 32 32 32 3 3 3 19 19 19 32 32 32 12 12 35 35 12 12 36 36 20 20 39 39 21 21 40 40 2 2 2 2 2 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 15 15 19 19 19 18 18 18 22 22 22 7 7 8 8 8 8 10 10 10 10 10 10 11 11 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 12 12 15 15 15 15 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 11 18 33 34 19 22 32 18 37 38 11 11 9 13 9 13 12 26 27 12 26 27 9 15 11 14 11 14 16 28 16 28 7 15 7 15 17 29 17 29 20 21 20 21 20 21 2 4 2 4 23 35 23 35 24 36 24 36 17 30 17 30 16 31 16 31 14 31 14 31 2 33 34 2 33 34 2 33 34 5 37 38 5 37 38 5 37 38 25 39 25 39 25 40 25 40 1 24 1 24 1 23 1 23 5.1737 -175.549 94.2583 -145.7986 -28.2971 -65.0471 58.6246 176.8563 -53.9457 70.2188 -173.252 -1.4137 -176.8955 1.2599 -179.2027 176.3689 -4.0937 102.9019 -18.47 -133.842 -71.8128 166.8153 51.4432 0.9913 -179.7753 -0.5944 179.5075 179.8056 -0.0925 -179.3263 1.3007 0.1497 -179.2232 -0.2216 -179.4616 179.6536 0.4137 -0.0505 179.6568 -179.9115 -0.2042 118.2355 -62.5054 -120.8529 58.4062 -2.9492 176.3099 10.1337 -170.6454 -170.7416 8.4793 178.9355 -0.8996 -0.321 179.844 -179.1655 1.2495 0.092 -179.493 -0.0696 -179.8318 179.2943 -0.4679 0.1311 179.9052 -179.5659 0.2082 -0.0723 -179.8502 179.6937 -0.0843 171.4808 58.5245 -66.4244 48.4465 -64.5097 170.5414 -76.3506 170.6931 45.7443 76.7739 -45.6209 -168.7877 -161.3573 76.2478 -46.919 -36.1908 -158.5857 78.2476 0.298 -179.8322 -179.865 0.0048 0.1515 -179.7538 179.7375 -0.1679 179.9539 -0.0511 0.084 -179.921 179.8214 -0.1736 -0.2733 179.7316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 252 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 42 42 42 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= 17766 NPrTT= 90675 LenC2= 14526 LenP2D= 44711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.67D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00161 0.00297 0.00317 0.00948 0.01046 0.01161 0.01288 0.01320 0.01489 0.01558 0.01723 0.01739 0.01925 0.01968 0.02016 0.02057 0.02065 0.02087 0.02104 0.02114 0.02120 0.02125 0.02128 0.02132 0.02148 0.02168 0.02201 0.02213 0.03572 0.04054 0.04807 0.04868 0.05190 0.05547 0.05632 0.05851 0.06176 0.06437 0.07920 0.10116 0.11447 0.11849 0.13259 0.13659 0.14050 0.15238 0.15949 0.15979 0.15995 0.16000 0.16001 0.16006 0.16011 0.16049 0.16084 0.17579 0.19550 0.20496 0.21984 0.22005 0.22147 0.22542 0.22587 0.22893 0.23392 0.23820 0.24477 0.24682 0.24974 0.25022 0.25074 0.25134 0.25431 0.26292 0.27538 0.28803 0.30479 0.31007 0.31452 0.31752 0.31955 0.32271 0.32759 0.33089 0.33318 0.33574 0.34432 0.34540 0.34704 0.34732 0.34789 0.34828 0.34892 0.34896 0.35411 0.36415 0.36936 0.37640 0.38458 0.40755 0.41391 0.41547 0.41585 0.41856 0.41904 0.42724 0.43935 0.45285 0.45813 0.46121 0.47316 0.47475 0.48263 0.50031 0.50317 0.51144 0.51207 0.52779 0.98026 RFO step: Lambda=-1.77061187D-07. 1 2 3 0.00239999 0.00000219 0.00000000 0.00000165 0.00000096 0.00000096 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 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 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 3.44556 2.65138 2.80725 2.80657 1.87811 2.37774 2.76294 1.87863 2.62106 2.64359 2.77663 2.58942 2.71036 2.67348 2.73393 2.68236 2.88485 2.08596 2.08994 2.77684 2.67393 2.67916 2.65813 2.06727 2.65729 2.06563 2.70310 2.07026 2.06971 2.90785 2.90477 2.08342 2.08907 2.08489 2.67175 2.07284 2.66661 2.07109 2.10883 2.08163 2.65903 2.06665 2.66342 2.06687 2.02481 1.90093 1.86744 1.96090 2.07966 2.24261 1.84025 1.85131 2.29368 2.13819 1.83063 2.09260 2.35995 1.98296 1.83502 1.90313 1.93437 1.92242 1.88163 1.94167 2.14707 2.19445 2.10085 2.10361 2.07830 2.03536 2.13003 2.11769 2.05718 2.09506 2.13095 2.15227 1.96467 2.16623 2.12334 2.08155 2.07828 2.11970 2.08832 2.07516 1.91278 1.90712 1.80404 1.98926 1.92423 1.91727 1.91965 1.82197 1.92238 1.94433 1.91959 1.93397 2.11113 2.09512 2.07693 2.10789 2.09128 2.08401 1.92956 1.94011 1.85906 1.90976 1.93339 1.89131 2.06939 2.11073 2.10305 2.07275 2.10853 2.10190 2.07734 2.07896 2.12688 0.04102 -3.10701 1.65248 -2.54299 -0.46609 -1.02172 1.16950 -3.07298 -0.74568 1.37894 -2.84739 -0.00452 -3.14151 0.00577 -3.14012 -3.14097 -0.00367 1.93870 -0.17936 -2.19305 -1.19745 2.96767 0.95398 0.00144 3.14132 -0.00448 3.13443 3.14093 -0.00334 -3.13216 0.02494 0.00454 -3.12154 0.00195 -3.13788 -3.13635 0.00701 -0.00037 3.13948 3.13755 -0.00579 2.30003 -0.87304 -1.92158 1.18854 0.15919 -3.01388 0.04160 -3.10649 -3.10195 0.03314 3.10736 -0.03064 -0.00321 -3.14121 -3.11257 0.03175 -0.00205 -3.14091 -0.00221 -3.13842 3.12399 -0.01222 0.00264 3.14039 -3.13717 0.00059 -0.00135 -3.13914 3.13487 -0.00292 -3.13638 1.13527 -1.01614 1.00357 -1.00797 3.12381 -1.16187 3.10977 0.95837 1.01026 -1.13215 3.06695 -3.12659 1.01418 -1.06991 -0.95742 -3.09983 1.09927 0.00531 -3.14063 -3.13984 -0.00259 0.00502 -3.13961 -3.13929 -0.00074 3.13748 -0.00224 0.00021 -3.13951 3.14060 -0.00287 0.00204 -3.14143 -0.00011 0.00016 -0.00003 -0.00003 0.00003 0.00012 0.00003 0.00003 -0.00010 0.00003 0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00004 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00000 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-0.00012 0.00002 0.00050 0.00035 0.00004 -0.00011 0.00050 0.00030 0.00034 0.00013 -0.00005 -0.00014 0.00014 0.00005 0.00044 0.00039 0.00028 0.00023 0.00026 0.00021 0.00057 0.00052 0.00079 0.00075 -0.00007 -0.00031 -0.00003 -0.00027 0.00008 0.00011 0.00004 0.00007 -0.00007 -0.00010 0.00007 0.00005 0.00002 -0.00003 0.00011 0.00006 0.00005 0.00009 0.00007 0.00012 0.00040 0.00036 0.00038 0.00041 0.00037 0.00039 0.00039 0.00036 0.00037 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00004 0.00007 0.00005 0.00000 -0.00010 0.00024 0.00013 -0.00002 0.00009 -0.00005 0.00006 0.00007 0.00002 0.00017 0.00012 -0.00006 -0.00001 -0.00017 -0.00012 -0.00060 0.00039 -0.00012 -0.00013 0.00004 0.00008 0.00005 0.00009 -0.00035 0.00014 0.00013 -0.00001 -0.00005 -0.00003 0.00005 0.00000 -0.00006 -0.00002 -0.00005 -0.00014 -0.00005 0.00009 0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00006 0.00014 -0.00002 0.00006 -0.00001 -0.00005 0.00003 -0.00011 0.00001 0.00000 0.00001 0.00002 0.00004 0.00014 0.00005 -0.00015 0.00001 -0.00013 0.00003 0.00000 -0.00004 0.00009 -0.00006 -0.00002 0.00007 0.00000 0.00000 0.00000 0.00001 -0.00011 -0.00005 -0.00006 -0.00002 0.00024 -0.00007 0.00001 0.00005 0.00017 -0.00005 -0.00012 -0.00006 0.00015 -0.00009 -0.00005 0.00003 0.00002 -0.00008 0.00002 0.00006 0.00000 0.00002 -0.00002 0.00004 0.00002 -0.00006 0.00008 0.00007 0.00000 -0.00023 0.00019 -0.00009 -0.00002 0.00013 0.00000 -0.00023 0.00021 -0.00009 0.00003 -0.00001 -0.00002 0.00005 0.00000 -0.00005 -0.00009 0.00001 0.00024 0.00009 -0.00025 0.00000 0.00019 -0.00011 -0.00009 0.00014 -0.00003 -0.00011 0.00011 0.00017 -0.00029 0.00074 0.00037 0.00113 0.00092 0.00088 0.00209 0.00190 0.00183 0.00067 0.00073 0.00088 -0.00024 0.00047 0.00030 -0.00013 -0.00049 -0.00092 -0.00130 -0.00116 -0.00136 -0.00047 -0.00032 -0.00052 0.00008 0.00007 -0.00023 -0.00023 0.00015 0.00016 0.00034 0.00014 -0.00015 -0.00035 0.00010 0.00010 0.00009 0.00010 -0.00004 -0.00002 -0.00004 -0.00001 -0.00196 -0.00195 -0.00214 -0.00212 -0.00189 -0.00187 0.00084 0.00046 0.00083 0.00046 0.00003 0.00015 0.00001 0.00013 -0.00003 0.00000 -0.00001 0.00003 0.00004 0.00000 0.00024 0.00020 -0.00007 -0.00007 -0.00009 -0.00009 0.00007 0.00007 0.00011 0.00011 -0.00005 -0.00006 0.00006 -0.00004 -0.00005 0.00008 0.00010 0.00009 0.00022 -0.00116 -0.00117 -0.00107 -0.00116 -0.00117 -0.00108 -0.00115 -0.00116 -0.00106 -0.00002 0.00004 -0.00014 -0.00008 0.00002 0.00006 -0.00002 0.00003 0.00006 0.00003 0.00000 -0.00003 -0.00006 -0.00003 -0.00010 -0.00007 3.44496 2.65177 2.80713 2.80644 1.87815 2.37782 2.76300 1.87872 2.62071 2.64373 2.77676 2.58941 2.71032 2.67344 2.73399 2.68236 2.88479 2.08594 2.08989 2.77671 2.67387 2.67925 2.65818 2.06726 2.65731 2.06562 2.70308 2.07026 2.06972 2.90791 2.90491 2.08341 2.08913 2.08488 2.67169 2.07287 2.66650 2.07110 2.10883 2.08164 2.65906 2.06669 2.66355 2.06693 2.02466 1.90094 1.86731 1.96093 2.07967 2.24257 1.84034 1.85125 2.29366 2.13826 1.83063 2.09260 2.35995 1.98298 1.83491 1.90307 1.93430 1.92240 1.88187 1.94160 2.14708 2.19450 2.10102 2.10356 2.07819 2.03530 2.13018 2.11760 2.05713 2.09509 2.13097 2.15219 1.96468 2.16629 2.12333 2.08158 2.07826 2.11973 2.08834 2.07510 1.91286 1.90718 1.80404 1.98903 1.92442 1.91719 1.91962 1.82210 1.92238 1.94410 1.91980 1.93388 2.11116 2.09511 2.07691 2.10794 2.09128 2.08396 1.92948 1.94011 1.85930 1.90985 1.93314 1.89131 2.06958 2.11063 2.10297 2.07289 2.10850 2.10179 2.07745 2.07913 2.12659 0.04176 -3.10664 1.65361 -2.54207 -0.46521 -1.01963 1.17140 -3.07115 -0.74501 1.37967 -2.84651 -0.00476 -3.14104 0.00607 -3.14025 -3.14145 -0.00458 1.93740 -0.18052 -2.19441 -1.19792 2.96735 0.95346 0.00151 3.14140 -0.00471 3.13420 3.14108 -0.00319 -3.13182 0.02508 0.00439 -3.12190 0.00205 -3.13778 -3.13625 0.00711 -0.00041 3.13946 3.13751 -0.00580 2.29807 -0.87498 -1.92372 1.18642 0.15730 -3.01575 0.04244 -3.10603 -3.10112 0.03360 3.10739 -0.03049 -0.00320 -3.14107 -3.11260 0.03175 -0.00206 -3.14089 -0.00217 -3.13843 3.12423 -0.01202 0.00257 3.14033 -3.13726 0.00050 -0.00129 -3.13907 3.13498 -0.00281 -3.13643 1.13521 -1.01607 1.00353 -1.00802 3.12389 -1.16177 3.10987 0.95859 1.00911 -1.13332 3.06587 -3.12775 1.01301 -1.07099 -0.95856 -3.10099 1.09820 0.00529 -3.14058 -3.13998 -0.00267 0.00504 -3.13955 -3.13930 -0.00071 3.13754 -0.00221 0.00021 -3.13954 3.14054 -0.00290 0.00194 -3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000022 0.008359 0.002400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.596237e-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 1 2 2 3 3 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 15 19 18 41 15 22 42 7 8 10 11 9 13 11 14 12 26 27 15 20 21 16 28 17 29 17 30 31 19 22 32 33 34 23 35 24 36 37 38 25 39 25 40 1.8233 1.403 1.4855 1.4852 0.9939 1.2582 1.4621 0.9941 1.387 1.3989 1.4693 1.3703 1.4343 1.4147 1.4467 1.4194 1.5266 1.1038 1.106 1.4694 1.415 1.4177 1.4066 1.094 1.4062 1.0931 1.4304 1.0955 1.0952 1.5388 1.5371 1.1025 1.1055 1.1033 1.4138 1.0969 1.4111 1.096 1.1159 1.1016 1.4071 1.0936 1.4094 1.0937 -DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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|-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 15 18 22 7 7 8 6 6 6 9 8 8 11 6 6 6 12 12 26 7 7 9 10 10 20 8 8 16 9 9 17 2 2 4 13 13 17 14 14 16 3 3 3 19 19 22 2 2 2 18 18 33 12 12 23 12 12 24 5 5 5 18 18 37 20 20 25 21 21 25 1 1 23 2 3 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 19 41 42 8 10 10 11 9 13 13 11 14 14 12 26 27 26 27 27 9 15 15 20 21 21 16 28 28 17 29 29 4 11 11 17 30 30 16 31 31 19 22 32 22 32 32 18 33 34 33 34 34 23 35 35 24 36 36 18 37 38 37 38 38 25 39 39 25 40 40 23 24 24 116.0133 108.9154 106.9966 112.3515 119.1559 128.492 105.4386 106.0721 131.4181 122.5093 104.8873 119.8972 135.2153 113.6154 105.1387 109.0411 110.831 110.1466 107.8092 111.2496 123.0178 125.7325 120.3696 120.5282 119.078 116.6176 122.0418 121.3344 117.8676 120.0379 122.0945 123.3158 112.5671 124.116 121.6582 119.2642 119.0769 121.4496 119.6519 118.8981 109.5941 109.2697 103.3641 113.976 110.2501 109.8518 109.9876 104.3912 110.1442 111.4019 109.9846 110.8082 120.9588 120.0415 118.9994 120.7733 119.8216 119.4049 110.5558 111.16 106.5163 109.4214 110.7749 108.3641 118.5673 120.9361 120.4961 118.76 120.8096 120.4301 119.0228 119.1157 121.8614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 15 15 15 41 41 41 42 42 42 8 10 7 7 10 10 7 7 7 8 8 8 6 6 6 6 13 13 6 6 9 9 8 8 14 14 8 8 11 11 6 6 26 26 27 27 7 7 9 9 10 10 21 21 10 10 20 20 8 8 28 28 9 9 29 29 13 13 30 30 3 3 3 22 22 22 32 32 32 3 3 3 19 19 19 32 32 32 12 12 35 35 12 12 36 36 20 20 39 39 21 21 40 2 2 2 2 2 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 15 15 19 19 19 18 18 18 22 22 22 7 7 8 8 8 8 10 10 10 10 10 10 11 11 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 12 12 15 15 15 15 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 11 18 33 34 19 22 32 18 37 38 11 11 9 13 9 13 12 26 27 12 26 27 9 15 11 14 11 14 16 28 16 28 7 15 7 15 17 29 17 29 20 21 20 21 20 21 2 4 2 4 23 35 23 35 24 36 24 36 17 30 17 30 16 31 16 31 14 31 14 31 2 33 34 2 33 34 2 33 34 5 37 38 5 37 38 5 37 38 25 39 25 39 25 40 25 40 1 24 1 24 1 23 1 2.3505 -178.0185 94.6802 -145.7025 -26.7052 -58.5404 67.0071 -176.0688 -42.7245 79.0076 -163.1432 -0.2591 -179.9952 0.3304 -179.9157 -179.9641 -0.2101 111.0792 -10.2767 -125.6527 -68.6089 170.0351 54.6591 0.0822 179.9845 -0.2567 179.5897 179.9621 -0.1915 -179.4594 1.4292 0.2602 -178.8512 0.1117 -179.7874 -179.6994 0.4016 -0.021 179.8788 179.7684 -0.3318 131.7822 -50.0212 -110.0983 68.0983 9.121 -172.6824 2.3836 -177.9889 -177.7286 1.8989 178.0386 -1.7554 -0.1839 -179.978 -178.3372 1.8192 -0.1176 -179.9611 -0.1268 -179.8184 178.9914 -0.7003 0.151 179.9312 -179.7466 0.0336 -0.0776 -179.8594 179.6146 -0.1672 -179.7011 65.046 -58.2203 57.5003 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.65659999999974 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10.307936 6.943393 7.845542 8.438449 4.945896 8.854062 7.457987 2.487989 1.818204 0.000000 4.960989 7.908749 11.380735 8.522238 10.301136 3.952888 5.176041 4.412581 5.820216 2.760721 6.136969 2.181603 4.137723 6.802589 7.556530 5.414756 6.610598 9.903597 9.382090 1.096898 3.439350 9.483798 2.169279 3.924391 3.416889 3.431238 2.381706 3.242848 7.846814 5.672063 7.565186 9.825249 9.674876 9.928085 0.000000 4.965407 4.965501 7.688058 5.811510 6.179206 2.824099 3.030849 3.615246 4.204083 2.762565 3.852589 2.180964 4.403703 5.370843 4.832449 5.495889 5.906152 6.234274 6.236267 3.436567 1.095976 5.639560 3.927409 2.170491 3.420601 2.928093 3.823920 4.489023 6.055864 6.288183 6.907518 6.036262 6.732472 6.940434 4.348289 0.000000 10.793153 3.336190 2.751697 5.230235 2.135639 6.628744 5.314467 7.461744 6.832030 7.223474 5.440751 7.817343 8.852079 7.782156 4.592039 9.569134 9.100704 2.179193 2.817712 9.192668 7.222866 1.115942 9.950870 8.149030 9.464800 6.570438 8.120339 9.458629 7.618762 10.647484 9.907571 3.094198 2.626755 3.825595 9.796544 6.192326 0.000000 9.180445 2.683291 3.428231 4.386083 2.065634 5.267372 4.057117 6.038057 5.488513 5.917782 4.198387 6.337788 7.376232 6.473669 3.621095 8.100021 7.711893 2.185725 2.857512 7.729177 5.618300 1.101553 8.414807 6.510295 7.861530 5.432416 6.904930 7.967533 6.435382 9.151575 8.549074 2.542865 3.211496 3.850794 8.419705 4.547687 1.798144 0.000000 2.920400 9.547187 12.665938 10.100318 11.131024 5.793415 6.931055 6.125467 7.456042 4.738795 7.824127 3.455430 5.698009 8.308770 9.191277 6.765132 7.987743 11.193608 10.966800 2.187389 3.925032 10.601845 1.093625 3.449619 2.176650 5.333028 4.736041 4.795031 9.333678 6.827003 8.834551 10.991728 11.355969 11.575474 2.507909 5.020991 11.019567 9.500982 0.000000 2.923697 7.298239 9.488643 7.945557 7.483461 5.088896 5.516239 5.574993 6.272867 4.739363 6.194840 3.453551 5.889083 7.179243 7.121485 6.824440 7.409719 8.130082 8.435204 3.921229 2.183693 7.368454 3.448912 1.093743 2.178137 5.025397 5.601028 5.707210 7.883604 7.340523 8.272324 7.792226 8.983988 9.143123 5.018077 2.509458 7.990823 6.331355 4.347058 0.000000 12.851237 4.012697 0.993854 5.052865 3.255882 8.040868 6.670814 8.555089 7.561826 8.948502 6.297757 9.698637 9.920523 8.148555 4.995569 10.339697 9.547424 2.037272 2.638362 11.108619 9.166970 2.698362 11.947690 10.149803 11.492277 8.440672 9.754479 10.719045 7.651264 11.421349 10.149865 2.880858 2.534200 2.970111 11.653017 8.100883 2.563155 3.711792 13.028958 9.981136 0.000000 11.324208 4.742747 2.356069 5.779843 0.994130 7.979597 6.756833 8.540682 7.731626 8.741787 6.557194 9.065320 9.831478 8.391307 5.566926 10.324989 9.679831 2.494003 3.974027 10.441136 8.178967 1.993929 10.988350 8.846210 10.246778 8.296319 9.734728 10.529726 8.044466 11.359725 10.324494 2.720225 4.291141 4.604411 11.198121 7.095707 2.501163 2.865085 12.075578 8.414530 2.762160 0.000000 0.2468562 0.0955281 0.0758226 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= 275 276 276 277 278 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 90675 LenC2= 14216 LenP2D= 43722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.14D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 277 277 277 277 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1564.60082278810 -1564.49760170457 0.103221083535 -1564.85516381946 -0.357562114895 -1564.91378610064 -0.058622281174 -1565.04149714535 -0.127711044714 -1565.04743394459 -0.005936799236 -1565.04819756293 -0.000763618336 -1565.04843833836 -0.000240775434 -1565.04846504008 -0.000026701724 -1565.04853023419 -0.000065194112 -1565.04852950544 0.000000728758 -1565.04853068282 -0.000001177387 -1565.04853081094 -0.000000128114 -1565.04853086136 -0.000000050421 -1565.04853086505 -0.000000003694 -1565.04853086546 -0.000000000406 -1565.04853086548 -0.000000000020 -1565.04853086551 -0.000000000032 -1565.04853087 18 1.559632727959e+03 -8.078521699706e+03 2.750997623163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.35248799e-01 4.43167851e-01 1.45625875e+00 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 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025399432 -0.031304372 -0.022661900 0.008486222 -0.004996736 0.017588077 -0.025482402 -0.006021129 -0.018646055 -0.015518388 0.041168655 -0.058150093 0.006916784 -0.020372738 -0.015219403 0.019661875 0.010122051 -0.001715179 -0.027142223 -0.011370554 0.006298787 -0.005917752 -0.003280784 0.003672345 -0.000429283 -0.008235727 0.006655747 -0.006018417 0.004468873 0.011074941 0.011625656 0.008254020 -0.006565869 -0.001069330 0.007175591 0.007369050 -0.001683809 -0.014303339 0.013922959 -0.018190679 -0.002473374 -0.002215177 0.019937428 -0.033189603 0.048333100 0.004511900 0.012979391 -0.011360953 0.013546398 0.009138539 -0.005135536 0.010567339 0.007362535 0.005098378 -0.003458112 0.004177461 -0.001151728 0.001590817 0.002206914 0.002001812 -0.008272105 -0.000552043 -0.000526198 0.017296256 0.007931826 -0.000311748 0.007503910 0.001725051 0.001398369 -0.006400011 -0.003657403 -0.003403561 -0.011694611 0.015715050 0.011541981 0.000881872 0.008851074 -0.010231865 -0.002383167 -0.004061822 -0.005209952 0.006033360 -0.000644894 0.002139571 -0.000007082 0.000864127 -0.001025479 0.003382495 0.000896760 -0.000054443 0.000097539 0.002649347 -0.002636590 0.003974920 -0.000773137 0.012081692 -0.005961699 -0.003671125 -0.001523499 -0.000407072 -0.003184860 0.000078838 0.001549418 0.003389070 0.003001510 -0.001733745 0.000175253 0.000176843 -0.005595517 0.005508320 0.008055493 -0.008741159 0.002285974 0.001318147 0.002776174 -0.000682205 -0.000526922 -0.000113800 -0.001719416 -0.001109381 -0.003967185 -0.001451269 0.010411895 -0.005552250 -0.001099354 -0.002838005 0.058150093 0.012322281 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1565.06920505331 -1565.06948679312 -0.000281739804 -1565.06948361092 0.000003182193 -1565.06957607811 -0.000092467184 -1565.06957566942 0.000000408684 -1565.06957642416 -0.000000754741 -1565.06957662361 -0.000000199449 -1565.06957668352 -0.000000059907 -1565.06957668862 -0.000000005099 -1565.06957668919 -0.000000000572 -1565.06957668923 -0.000000000038 -1565.06957668930 -0.000000000070 -1565.06957669 12 1.558559204993e+03 -7.983153202646e+03 2.703781048330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.710985 -18.811759 -18.783337 -18.765968 -18.753447 -14.095929 -14.053915 -10.039084 -9.980262 -9.968765 -9.964956 -9.964710 -9.962283 -9.954015 -9.945438 -9.942208 -9.935330 -9.934957 -9.933744 -9.931166 -9.930816 -9.928477 -9.924424 -9.920009 -9.918106 -9.189987 -7.015766 -7.002043 -7.001640 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0.04834 0.06168 0.23916 1.17442 0.81410 0.74782 0.63383 0.68352 0.96047 0.94403 0.08087 0.13452 0.16533 1.17439 0.81406 0.75210 0.55892 0.90776 0.85732 0.84679 0.07495 0.21666 0.22788 1.17439 0.81403 0.75337 0.55887 0.94052 0.83675 0.83534 0.20225 0.10325 0.12714 1.17440 0.81427 0.74511 0.58399 0.96485 0.79328 0.83271 0.24000 0.06473 0.07410 1.17438 0.81410 0.75381 0.52075 0.94386 0.84036 0.83206 0.17717 0.05916 0.08173 1.17439 0.81408 0.75425 0.52674 0.89104 0.86641 0.85773 -0.05731 0.17538 0.20169 1.17452 0.81399 0.75207 0.64789 0.87281 0.80747 0.84887 -0.01456 0.09130 0.11731 0.50552 0.22839 0.51173 0.25508 0.51389 0.23583 0.50968 0.20511 0.51499 0.25522 0.51483 0.25358 0.51398 0.21427 0.51356 0.27129 0.50558 0.23153 0.51487 0.24746 0.51211 0.22747 0.51290 0.31870 0.51238 0.24307 0.51124 0.23031 0.51065 0.22832 0.48784 0.17822 0.48172 0.17036 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.048581 -0.252577 -0.439442 -0.253631 -0.435866 -0.199591 -0.018278 0.355303 0.087041 -0.561228 -0.111874 0.504071 -0.354797 -0.345642 0.227536 -0.206322 -0.235244 -0.152642 -0.338908 -0.430829 -0.345925 -0.287438 -0.197382 -0.204397 -0.111669 0.266085 0.233188 0.250273 0.285208 0.229785 0.231592 0.271752 0.215155 0.262894 0.237668 0.260421 0.168400 0.244548 0.258450 0.261028 0.333948 0.347919 0.00000 7.25528901e-01 8.47356673e-01 1.50436163e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8441 2.1538 3.8237 4.7603 -135.9187 -164.5933 -150.6969 11.9631 -6.2893 -4.0334 14.4843 -14.1904 -0.2939 11.9631 -6.2893 -4.0334 -191.4067 161.4430 27.7907 -6.8335 65.4123 132.7238 7.6779 40.9369 -9.6184 -4.3478 -10548.5963 -5116.9424 -1089.0549 1314.6105 -792.4059 893.6226 74.5489 -438.0797 183.0966 -3021.1536 -2175.5516 -962.2966 6.9272 -259.6020 308.1388 0 -1565.0695767 5.998E-9 4.407E-5 10.7687064,-10.5501829,-0.2185234,8.894254,-4.6759481,-2.9987542 C01 [X(C18H17Cl1N2O4)] 0.7255289 0.8473567 1.5043616 @ -0.000062893 0.000074599 0.000058346 -0.000123565 -0.000096016 0.000093206 0.000042396 -0.000024117 -0.000042775 -0.000056895 0.000078400 -0.000074535 0.000014271 -0.000033410 -0.000017145 -0.000132501 -0.000021790 0.000027453 0.000113910 0.000018460 -0.000005467 0.000004947 0.000040355 -0.000068418 0.000029754 -0.000010700 0.000004866 0.000025396 -0.000013699 0.000035208 -0.000068436 0.000031288 -0.000008960 0.000013103 0.000059471 0.000060531 -0.000009608 -0.000048000 0.000056728 -0.000033014 -0.000006870 -0.000001235 0.000185356 -0.000013823 -0.000013751 -0.000009761 0.000026633 -0.000025938 0.000023716 -0.000005358 0.000017529 -0.000048175 0.000019567 -0.000028999 0.000059125 0.000018436 -0.000003130 0.000005225 -0.000022567 -0.000037311 0.000027414 -0.000052037 -0.000025870 0.000023195 -0.000012856 0.000023600 -0.000070395 0.000030122 0.000008309 -0.000067234 0.000066393 0.000049072 0.000148364 -0.000122742 -0.000064998 -0.000015489 -0.000008387 -0.000028621 0.000005508 -0.000007064 -0.000016580 0.000004068 0.000016312 -0.000006572 0.000007108 -0.000000424 -0.000000887 0.000001477 0.000000192 0.000000782 0.000003947 0.000000632 -0.000003178 0.000002609 -0.000014493 0.000004362 -0.000020775 -0.000007351 0.000002887 -0.000003549 -0.000000108 0.000008121 0.000003738 0.000004454 0.000013485 0.000000027 -0.000005985 -0.000004983 0.000003366 -0.000001414 0.000007100 0.000005592 0.000022080 -0.000001123 0.000007368 0.000001585 0.000007882 0.000000083 -0.000009122 -0.000011903 -0.000008033 0.000020603 0.000023145 -0.000030740 0.000008752 -0.000010232 343.65659999999974 AuxInfo=1/0/N:17,16,14,13,20,21,23,24,10,22,19,12,25,18,9,8,11,15,1,7,6,5,3,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,17.3,18.3,20.2,24.1/rA:42ClOOO1ONN2C3C3CC3C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s6;s7s9;s10;s8;s9;s2s4s11;s13;s14s16;s3;s2s18;s12;s12;s5s18;s20;s21;s1s23s24;s10;s10;s13;s14;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s24;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000206434 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H17ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.65659999999974 0 1 AuxInfo=1/0/N:17,16,14,13,20,21,23,24,10,22,19,12,25,18,9,8,11,15,1,7,6,5,3,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,17.3,18.3,20.2,24.1/rA:42ClOOO1ONN2C3C3CC3C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s6;s7s9;s10;s8;s9;s2s4s11;s13;s14s16;s3;s2s18;s12;s12;s5s18;s20;s21;s1s23s24;s10;s10;s13;s14;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s24;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29362.inp" -scrdir="/scratch/" chk=000206434-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 000206434 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000055 0.093571 0.026521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.831695e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2155.7433817777 292 680 292 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.65659999999974 AuxInfo=1/0/N:17,16,14,13,20,21,23,24,10,22,19,12,25,18,9,8,11,15,1,7,6,5,3,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,17.3,18.3,20.2,24.1/rA:42ClOOO1ONN2C3C3CC3C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s6;s7s9;s10;s8;s9;s2s4s11;s13;s14s16;s3;s2s18;s12;s12;s5s18;s20;s21;s1s23s24;s10;s10;s13;s14;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s24;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.923526 0.000000 12.381839 3.779984 0.000000 10.461295 2.343291 4.498662 0.000000 10.383798 4.326813 2.872938 5.562987 0.000000 6.905099 4.116014 7.716073 4.598918 7.226377 0.000000 7.731051 2.758906 6.386227 3.651648 6.049161 1.387003 0.000000 7.233719 4.628382 8.119346 4.376800 7.864741 1.398929 2.314419 0.000000 8.267528 3.773181 7.067614 3.023185 7.176973 2.263859 2.325430 1.434262 0.000000 6.164175 5.166007 8.707720 5.996499 7.903188 1.469330 2.463423 2.583530 3.706604 0.000000 8.492374 2.389607 5.888782 2.411732 5.989279 2.193915 1.370260 2.283934 1.446735 3.587452 0.000000 4.637992 6.110379 9.374661 6.847063 8.163333 2.507300 3.498753 3.278719 4.471724 1.526595 4.510385 0.000000 7.034495 6.020863 9.445764 5.515428 9.149948 2.564580 3.699433 1.414743 2.497927 3.250594 3.646959 3.595489 0.000000 9.053794 4.679606 7.564508 3.190569 7.948119 3.609108 3.727213 2.470111 1.419443 4.994059 2.650079 5.631178 2.902356 0.000000 9.638652 1.403049 4.564782 1.258246 5.169113 3.612857 2.496238 3.714549 2.595256 4.924811 1.469442 5.835119 5.021730 3.317974 0.000000 7.932624 6.586621 9.788121 5.567924 9.733015 3.760808 4.665325 2.400680 2.816197 4.631068 4.222692 4.935264 1.406623 2.474335 5.387843 0.000000 8.885813 6.027191 8.947563 4.586792 9.199550 4.163430 4.677738 2.791632 2.420354 5.342717 3.840552 5.799040 2.477245 1.406176 4.694659 1.430418 0.000000 10.995419 2.477364 1.485176 3.493156 2.465508 6.261741 4.944217 6.709681 5.739041 7.245028 4.512499 7.893306 8.050673 6.374703 3.298332 8.479063 7.746014 0.000000 11.172576 1.485534 2.471104 2.760704 3.854869 5.597451 4.243286 6.034174 5.034556 6.638140 3.755134 7.545513 7.399927 5.709937 2.450225 7.837065 7.107646 1.538768 0.000000 4.104976 7.489103 10.789592 8.131424 9.525141 3.674954 4.816587 4.200738 5.539638 2.552812 5.781005 1.414980 4.076257 6.560470 7.161224 5.361385 6.463841 9.308030 8.937552 0.000000 4.106395 5.902470 8.769651 6.658475 7.252641 3.038167 3.651978 3.751581 4.649399 2.557205 4.542329 1.417748 4.232312 5.769031 5.688819 5.409714 6.071038 7.308668 7.233515 2.441741 0.000000 10.239711 2.991613 2.464821 4.578108 1.462087 6.207381 4.927927 6.906289 6.204099 6.929219 4.896221 7.418738 8.261902 7.069785 4.028959 8.894774 8.374598 1.537139 2.579322 8.815565 6.714937 0.000000 2.791740 8.504383 11.577619 9.100052 10.047335 4.863192 5.936078 5.277801 6.556855 3.858573 6.839250 2.461568 5.027819 7.479282 8.174610 6.167318 7.291241 10.107173 9.909802 1.413827 2.831439 9.515286 0.000000 2.794946 7.131371 9.703822 7.795551 7.905252 4.392975 5.025232 4.918706 5.811764 3.858072 5.815976 2.459355 5.149547 6.783213 6.905580 6.202701 6.935449 8.283592 8.388871 2.827519 1.411111 7.591309 2.461732 0.000000 1.823309 8.325252 11.066049 8.928713 9.300414 5.126225 5.996186 5.554874 6.649690 4.340910 6.829233 2.814684 5.476318 7.555962 8.039837 6.530317 7.484684 9.629764 9.643920 2.425173 2.427249 8.951721 1.407101 1.409420 0.000000 6.619879 4.847762 8.303401 6.092991 7.446808 2.055369 2.446176 3.397120 4.268568 1.103841 3.772800 2.178866 4.267472 5.646936 4.911543 5.612723 6.185368 6.875101 6.261855 3.218859 2.929455 6.421167 4.446614 4.238209 4.829736 0.000000 6.628105 5.886421 9.550314 6.586637 8.920982 2.107691 3.211805 2.874389 4.116221 1.105951 4.204979 2.171780 3.206832 5.281177 5.573686 4.576366 5.443518 8.109716 7.358845 2.635324 3.462566 7.880144 4.046771 4.629444 4.835661 1.785594 0.000000 6.438722 6.788283 10.279523 6.514868 9.787267 2.923228 4.244480 2.200096 3.495146 3.090878 4.479407 3.194742 1.093954 3.996204 5.914150 2.185350 3.473201 8.849043 8.217956 3.318184 4.054454 8.917154 4.246638 4.842144 4.903858 4.180825 2.842019 0.000000 9.923975 4.555971 7.027462 2.620687 7.721421 4.445595 4.273042 3.461959 2.182431 5.886485 2.994336 6.563289 3.995395 1.093086 3.154794 3.475260 2.192148 5.980080 5.339290 7.569417 6.583812 6.877626 8.472747 7.591184 8.460741 6.427428 6.231715 5.089231 0.000000 8.088716 7.682143 10.853923 6.608735 10.761802 4.698799 5.702950 3.400961 3.911386 5.381900 5.316139 5.531167 2.164574 3.453114 6.476940 1.095533 2.183902 9.553350 8.926977 5.708397 6.061855 9.960813 6.381778 6.695342 6.827640 6.420191 5.200422 2.511168 4.366518 0.000000 9.663900 6.836091 9.507600 5.130582 9.912475 5.257627 5.721328 3.886493 3.418964 6.429446 4.785263 6.838221 3.453709 2.168124 5.457247 2.181707 1.095245 8.400416 7.791787 7.437118 7.070737 9.143067 8.191379 7.850319 8.363343 7.280001 6.494851 4.358965 2.528932 2.492113 0.000000 10.662033 2.786825 2.044061 3.106888 2.682398 6.162785 4.953755 6.423432 5.372753 7.250918 4.329935 7.779691 7.684628 5.846814 3.148050 7.987129 7.180422 1.102499 2.181213 9.179621 7.109463 2.174694 9.906188 8.005284 9.362328 7.036656 8.139715 8.530874 5.391248 9.030875 7.762877 0.000000 11.678052 2.060401 2.785075 3.706566 4.194493 6.031348 4.657233 6.628251 5.753498 6.919704 4.406251 7.919777 8.018351 6.532439 3.257456 8.557260 7.911389 2.198044 1.105490 9.290805 7.697101 2.842141 10.314574 8.891232 10.113738 6.393354 7.585691 8.769258 6.225974 9.649564 8.636814 3.107622 0.000000 11.848069 2.133748 2.707682 2.360592 4.641098 6.028376 4.754070 6.241280 5.073237 7.204029 3.987707 8.162292 7.534164 5.495363 2.546339 7.787102 6.896579 2.178405 1.103274 9.530386 7.909872 3.523298 10.533276 9.077015 10.307936 6.943393 7.845541 8.438448 4.945896 8.854062 7.457987 2.487989 1.818204 0.000000 4.960989 7.908749 11.380735 8.522238 10.301136 3.952888 5.176041 4.412581 5.820216 2.760721 6.136968 2.181602 4.137723 6.802589 7.556530 5.414756 6.610599 9.903596 9.382090 1.096898 3.439350 9.483798 2.169280 3.924391 3.416889 3.431238 2.381706 3.242848 7.846814 5.672064 7.565187 9.825249 9.674876 9.928085 0.000000 4.965407 4.965501 7.688058 5.811511 6.179206 2.824099 3.030848 3.615246 4.204083 2.762564 3.852589 2.180964 4.403702 5.370843 4.832449 5.495888 5.906152 6.234274 6.236267 3.436567 1.095975 5.639559 3.927409 2.170491 3.420601 2.928093 3.823920 4.489023 6.055863 6.288183 6.907518 6.036262 6.732472 6.940434 4.348289 0.000000 10.793153 3.336190 2.751697 5.230235 2.135640 6.628744 5.314467 7.461743 6.832030 7.223473 5.440751 7.817343 8.852079 7.782156 4.592039 9.569133 9.100703 2.179193 2.817712 9.192667 7.222865 1.115942 9.950870 8.149030 9.464799 6.570437 8.120338 9.458629 7.618761 10.647483 9.907571 3.094197 2.626754 3.825595 9.796544 6.192326 0.000000 9.180445 2.683291 3.428231 4.386083 2.065635 5.267373 4.057117 6.038056 5.488512 5.917782 4.198386 6.337789 7.376232 6.473669 3.621094 8.100020 7.711893 2.185725 2.857512 7.729177 5.618300 1.101553 8.414808 6.510295 7.861530 5.432416 6.904930 7.967533 6.435381 9.151574 8.549073 2.542865 3.211495 3.850793 8.419704 4.547687 1.798143 0.000000 2.920400 9.547188 12.665938 10.100318 11.131024 5.793415 6.931055 6.125468 7.456042 4.738795 7.824127 3.455429 5.698009 8.308770 9.191277 6.765133 7.987743 11.193608 10.966800 2.187389 3.925032 10.601845 1.093625 3.449619 2.176650 5.333029 4.736042 4.795031 9.333678 6.827003 8.834552 10.991729 11.355969 11.575474 2.507909 5.020991 11.019567 9.500983 0.000000 2.923697 7.298239 9.488643 7.945558 7.483462 5.088896 5.516239 5.574993 6.272867 4.739362 6.194840 3.453550 5.889083 7.179244 7.121485 6.824440 7.409719 8.130082 8.435204 3.921228 2.183693 7.368453 3.448912 1.093743 2.178137 5.025397 5.601028 5.707210 7.883604 7.340522 8.272324 7.792226 8.983988 9.143122 5.018076 2.509458 7.990823 6.331355 4.347058 0.000000 12.851237 4.012697 0.993853 5.052866 3.255882 8.040869 6.670814 8.555089 7.561827 8.948503 6.297757 9.698638 9.920523 8.148556 4.995569 10.339697 9.547424 2.037273 2.638363 11.108619 9.166970 2.698363 11.947691 10.149803 11.492278 8.440673 9.754479 10.719046 7.651264 11.421350 10.149865 2.880857 2.534200 2.970112 11.653017 8.100884 2.563155 3.711792 13.028959 9.981137 0.000000 11.324208 4.742748 2.356069 5.779843 0.994130 7.979597 6.756833 8.540682 7.731626 8.741787 6.557194 9.065320 9.831478 8.391307 5.566926 10.324989 9.679831 2.494004 3.974027 10.441136 8.178967 1.993930 10.988350 8.846210 10.246778 8.296320 9.734728 10.529727 8.044466 11.359725 10.324494 2.720225 4.291140 4.604411 11.198121 7.095707 2.501163 2.865086 12.075579 8.414531 2.762160 0.000000 C18H17ClN2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.65659999999974 AuxInfo=1/0/N:17,16,14,13,20,21,23,24,10,22,19,12,25,18,9,8,11,15,1,7,6,5,3,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,17.3,18.3,20.2,24.1/rA:42ClOOO1ONN2C3C3CC3C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s6;s7s9;s10;s8;s9;s2s4s11;s13;s14s16;s3;s2s18;s12;s12;s5s18;s20;s21;s1s23s24;s10;s10;s13;s14;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s24;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2468562 0.0955281 0.0758226 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= 17766 NPrTT= 90675 LenC2= 14216 LenP2D= 43722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.14D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 277 277 278 278 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1564.64636439941 -1564.46756216354 0.178802235866 -1564.86573728871 -0.398175125167 -1564.84121355380 0.024523734914 -1565.01658387230 -0.175370318503 -1565.06757952845 -0.050995656149 -1565.06852313317 -0.000943604719 -1565.06936306469 -0.000839931519 -1565.06948644812 -0.000123383435 -1565.06949301308 -0.000006564962 -1565.06956285191 -0.000069838830 -1565.06956172609 0.000001125822 -1565.06956337259 -0.000001646498 -1565.06956336624 0.000000006356 -1565.06956341658 -0.000000050347 -1565.06956342307 -0.000000006483 -1565.06956342342 -0.000000000357 -1565.06956342351 -0.000000000093 -1565.06956342341 0.000000000105 -1565.06956342 19 1.558559246091e+03 -7.983153483224e+03 2.703781291933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589354. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 6.41D+02 1.34D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 2.06D+02 2.49D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 8.53D-01 8.95D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 5.62D-04 2.41D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 102 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 1.18D-07 2.31D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 17 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 1.70D-11 3.08D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 3.96D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 626 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.731 6.845 223.426 -2.354 -10.889 172.795 561.482 17.058 395.145 23.342 -46.046 358.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4681.900S 2017-11-14T20:55:19.000+01:00 -100.71097 -18.81175 -18.78333 -18.76597 -18.75344 -14.09592 -14.05391 -10.03909 -9.98026 -9.96878 -9.96496 -9.96471 -9.96227 -9.95402 -9.94544 -9.94221 -9.93533 -9.93496 -9.93375 -9.93116 -9.93081 -9.92848 -9.92442 -9.92001 -9.91811 -9.18998 -7.01576 -7.00203 -7.00163 -1.01342 -0.98666 -0.95267 -0.93561 -0.91817 -0.82514 -0.80628 -0.79503 -0.77225 -0.72138 -0.71425 -0.70512 -0.70401 -0.68678 -0.65767 -0.63183 -0.59925 -0.58299 -0.57928 -0.56447 -0.56311 -0.54023 -0.51505 -0.49252 -0.48086 -0.47332 -0.46919 -0.45865 -0.45321 -0.44057 -0.43206 -0.42468 -0.42372 -0.41609 -0.40979 -0.40623 -0.40133 -0.39665 -0.39324 -0.39068 -0.38437 -0.37831 -0.37032 -0.35960 -0.34341 -0.34067 -0.33813 -0.33222 -0.32071 -0.32009 -0.31581 -0.30271 -0.29790 -0.27657 -0.27370 -0.27187 -0.26587 -0.26315 -0.25318 -0.24491 -0.23812 -0.23572 -0.23178 -0.21513 -0.21315 -0.09863 -0.06592 -0.06269 -0.05427 -0.03507 -0.02283 0.00146 0.03546 0.05574 0.05793 0.06677 0.07561 0.08064 0.08806 0.09202 0.10158 0.10489 0.10614 0.10805 0.11993 0.12110 0.12539 0.12994 0.13218 0.13665 0.13844 0.14382 0.14556 0.14898 0.15354 0.16531 0.17164 0.17587 0.18692 0.19092 0.19663 0.20137 0.21410 0.21663 0.22127 0.22339 0.23288 0.23933 0.25685 0.25798 0.26519 0.26719 0.27930 0.28293 0.28536 0.28962 0.29165 0.29767 0.30250 0.30339 0.31263 0.31627 0.31983 0.32359 0.32886 0.33426 0.33949 0.34352 0.34499 0.34793 0.36170 0.36384 0.37018 0.37324 0.37654 0.38229 0.38635 0.38774 0.39322 0.39411 0.39682 0.40353 0.40705 0.41192 0.41924 0.42921 0.42948 0.44241 0.45095 0.45345 0.46872 0.47551 0.48347 0.49305 0.49815 0.50472 0.50940 0.52116 0.52448 0.53949 0.54115 0.57815 0.58776 0.59804 0.60289 0.61160 0.61847 0.62227 0.62929 0.63362 0.64803 0.65983 0.66736 0.68155 0.68394 0.68624 0.70672 0.72147 0.72860 0.73719 0.74704 0.75629 0.77981 0.78114 0.79534 0.81813 0.82349 0.84699 0.85091 0.87007 0.87787 0.88492 0.89530 0.89926 0.91389 0.92549 0.92858 0.94583 0.95342 0.96483 0.97242 0.98150 0.98520 1.00424 1.01743 1.02587 1.02728 1.03558 1.05780 1.08652 1.10095 1.11398 1.13150 1.14083 1.14688 1.15343 1.16752 1.17939 1.20621 1.22101 1.24301 1.27172 1.29869 1.30985 1.33004 1.36789 1.44011 1.44810 1.49443 1.51570 1.58175 1.68092 1.71015 1.76131 5.86712 5.89821 5.90229 8.79366 22.24606 22.28046 22.42596 22.47568 22.48972 22.54764 22.54884 22.55965 22.56604 22.58197 22.60650 22.62643 22.63770 22.66494 22.67621 22.71491 22.75564 22.77922 31.47332 31.53336 41.45956 41.49840 41.51604 41.54745 217.69459 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.048582 -0.252512 -0.439444 -0.253596 -0.435887 -0.199732 -0.018285 0.355688 0.086948 -0.561301 -0.111772 0.503718 -0.354918 -0.345666 0.227462 -0.206358 -0.235284 -0.152673 -0.339048 -0.430770 -0.345560 -0.287336 -0.197423 -0.204429 -0.111617 0.266138 0.233226 0.250302 0.285212 0.229803 0.231621 0.271777 0.215187 0.262944 0.237652 0.260258 0.168384 0.244509 0.258461 0.261036 0.333946 0.347923 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 O O O O N N C C C C C C C C C C C C C C C C C C -0.048582 -0.252512 -0.105498 -0.253596 -0.087964 -0.199732 -0.018285 0.355688 0.086948 -0.061937 -0.111772 0.503718 -0.104616 -0.060454 0.227462 0.023445 -0.003663 0.119104 0.139083 -0.193118 -0.085302 0.125557 0.061038 0.056607 -0.111617 0.00000 6.62964984e-01 9.28592327e-01 1.48520341e+00 3.14730873e+02 6.84461622e+00 2.23426021e+02 -2.35449416e+00 -1.08886205e+01 1.72795287e+02 -4.5941 -0.0018 -0.0016 -0.0013 2.0403 5.4045 7.6880 15.4097 21.0255 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.1750 15.2850 20.8593 26.6379 34.6600 46.8754 52.6068 94.7797 106.0026 112.6447 131.5921 144.8458 184.2650 208.4918 222.5265 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