Gaussian 09 GINC-KIMIK2028 CBGUSER 000287028 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 349.9825999999998 0 1 AuxInfo=1/0/N:16,17,20,21,18,19,11,13,7,6,15,14,12,8,10,9,4,3,2,1,5/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,21.1/rA:33ClClClClO1CCCCCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s2s7;s7;s5s9s10;s8s11;s3s9;s4s10s14;s8;s8;s11;s13;s18;s19s20;s6;s7;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15484.inp" -scrdir="/scratch/" chk=000287028.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 000287028 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 35 35 35 35 16 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 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 14 16 16 16 17 17 17 18 18 19 19 20 20 21 9 10 14 15 12 7 8 9 22 10 11 23 13 16 17 12 14 12 15 13 18 19 15 24 25 26 27 28 29 20 30 21 31 21 32 33 1.7315 1.7278 1.6777 1.674 1.1793 1.5881 1.5711 1.5557 1.1132 1.5551 1.4993 1.1122 1.5266 1.5392 1.5271 1.5861 1.5183 1.577 1.5203 1.4121 1.389 1.3895 1.3575 1.0957 1.0966 1.0957 1.0952 1.0971 1.0966 1.404 1.0888 1.4047 1.0874 1.3965 1.0889 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 9 6 6 6 10 10 11 6 6 6 13 13 16 1 1 1 6 6 12 2 2 2 7 7 12 7 7 13 5 5 9 8 8 11 3 3 9 4 4 10 8 8 8 24 24 25 8 8 8 27 27 28 11 11 20 13 13 21 18 18 21 19 19 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 9 22 9 22 22 10 11 23 11 23 23 13 16 17 16 17 17 6 12 14 12 14 14 7 12 15 12 15 15 13 18 18 9 10 10 11 19 19 9 15 15 10 14 14 24 25 26 25 26 26 27 28 29 28 29 29 20 30 30 21 31 31 21 32 32 20 33 33 106.7725 102.6998 110.2991 120.6297 108.81 107.2935 103.8843 105.162 111.5128 115.2809 110.0305 110.6861 103.8011 108.3749 114.871 109.1579 110.6504 109.7344 115.1454 114.0389 116.604 98.3932 112.4343 97.3513 114.8777 115.8995 116.6039 98.6458 110.2425 98.0227 111.1671 127.5428 121.2884 133.0145 133.4887 93.4953 112.4247 127.4921 120.0824 122.5584 129.0812 108.2152 122.2516 129.674 108.0638 112.0055 111.1532 111.4663 106.6641 108.1093 107.1881 112.5859 111.3501 111.7753 106.6716 107.9782 106.1237 118.4015 120.8271 120.7686 118.8518 120.8326 120.315 120.5768 119.4836 119.9395 120.7982 119.405 119.7966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 8 8 8 9 9 9 22 22 22 7 7 7 9 9 9 22 22 22 7 7 7 8 8 8 22 22 22 6 6 6 11 11 11 23 23 23 6 6 10 10 23 23 6 6 16 16 17 17 6 6 6 13 13 13 17 17 17 6 6 6 13 13 13 16 16 16 1 1 6 6 14 14 1 1 6 6 12 12 2 2 7 7 15 15 2 2 7 7 12 12 7 7 18 18 7 7 13 13 8 8 11 11 3 3 9 9 11 11 30 30 13 13 31 31 18 18 32 32 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 10 11 23 10 11 23 10 11 23 13 16 17 13 16 17 13 16 17 1 12 14 1 12 14 1 12 14 2 12 15 2 12 15 2 12 15 13 18 13 18 13 18 11 19 11 19 11 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 5 10 5 10 5 10 3 15 3 15 3 15 5 9 5 9 5 9 4 14 4 14 4 14 8 19 8 19 20 30 20 30 21 31 21 31 4 10 4 10 21 32 21 32 20 33 20 33 19 33 19 33 -129.595 -8.0776 111.9361 -1.7599 119.7575 -120.2288 112.3355 -126.147 -6.1334 7.6426 -108.3133 128.5829 -108.7998 135.2443 12.1406 126.6839 10.728 -112.3757 160.5054 38.8954 -62.691 -80.9915 157.3986 55.8121 44.2341 -77.3758 -178.9623 -160.1851 -36.3011 65.6183 85.3145 -150.8015 -48.8822 -40.7008 83.1832 -174.8975 5.4356 -175.0551 119.1971 -61.2936 -115.1243 64.385 -4.641 175.6743 110.7616 -68.9232 -128.3789 51.9363 54.6887 173.8988 -66.5874 -57.7383 61.4718 -179.0144 -179.1554 -59.9453 59.5685 41.0742 160.8237 -80.6713 158.1844 -82.0661 36.4388 -81.2991 38.4504 156.9553 -3.6063 176.8109 118.8136 -60.7692 -127.1079 53.3093 18.1748 -157.8097 -117.9567 66.0588 139.7748 -36.2096 2.9508 -177.4696 -120.2011 59.3784 127.7832 -52.6373 -20.5058 158.4136 112.8217 -68.2589 -144.8342 34.0852 -0.5332 179.1777 179.9221 -0.367 -179.1917 1.41 0.2728 -179.1255 179.859 -0.4096 0.1957 179.9272 4.6916 -174.121 -179.669 1.5183 -0.0178 -179.8744 179.3809 -0.4757 0.0557 179.9002 -179.6772 0.1673 -0.1469 -179.9908 179.709 -0.135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 67634 LenC2= 12281 LenP2D= 38599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.39D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00288 0.00439 0.00681 0.00909 0.01179 0.01282 0.01564 0.01783 0.02061 0.02064 0.02089 0.02095 0.02130 0.02145 0.02162 0.02755 0.03267 0.03939 0.04545 0.04617 0.05029 0.05178 0.05387 0.05416 0.05543 0.05673 0.05692 0.05974 0.06732 0.06957 0.07543 0.08247 0.08982 0.09531 0.10274 0.11410 0.12660 0.13939 0.15749 0.15867 0.15974 0.15996 0.16000 0.16000 0.16002 0.16013 0.16033 0.16105 0.17832 0.18741 0.21172 0.22002 0.22149 0.22437 0.22630 0.23304 0.23832 0.24482 0.24985 0.25147 0.25350 0.26249 0.27797 0.28397 0.28938 0.29039 0.29680 0.30992 0.31813 0.32342 0.32363 0.32529 0.33997 0.34053 0.34130 0.34188 0.34289 0.34691 0.34916 0.34939 0.34954 0.35081 0.35572 0.38491 0.38968 0.41790 0.43864 0.45537 0.46482 0.47312 0.48226 1.08544 RFO step: Lambda=-1.27185583D-07. 1 2 3 0.00122451 0.00000128 0.00000000 0.00000318 0.00000295 0.00000295 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 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 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 D116 D117 D118 3.48167 3.47732 3.36193 3.34953 2.31966 3.01505 2.97895 2.98145 2.08949 2.98714 2.86722 2.08779 2.90117 2.95240 2.92059 2.98971 2.88422 2.96053 2.87985 2.67534 2.66522 2.66595 2.58543 2.08911 2.08783 2.09030 2.08565 2.08972 2.08166 2.67345 2.06964 2.67425 2.07123 2.67665 2.07012 2.07070 1.86204 1.78549 1.93415 2.12624 1.91453 1.83542 1.80840 1.82062 1.95504 2.01662 1.88014 1.97648 1.79368 1.87550 2.01706 1.88808 1.98684 1.89543 2.00718 1.99713 2.02498 1.70203 1.99176 1.68842 2.00133 2.03367 2.02961 1.73926 1.92420 1.69353 1.93587 2.23422 2.11302 2.31074 2.32439 1.64790 1.96035 2.22500 2.09472 2.18631 2.20808 1.88861 2.17557 2.22561 1.88118 1.94441 1.92561 1.93064 1.87894 1.89467 1.88780 1.93753 1.91439 1.96231 1.87857 1.88798 1.88027 2.07404 2.10752 2.10155 2.08097 2.10821 2.09400 2.10008 2.09220 2.09089 2.10343 2.09140 2.08835 -2.36748 -0.25021 1.89399 -0.11667 2.00060 -2.13839 1.83238 -2.33353 -0.18933 0.29963 -1.68993 2.47428 -1.73548 2.55815 0.43917 2.39563 0.40607 -1.71290 2.85684 0.73707 -1.02366 -1.35350 2.80991 1.04919 0.83493 -1.28484 -3.04557 -2.74135 -0.55607 1.21109 1.56205 -2.53586 -0.76870 -0.66726 1.51801 -2.99801 0.09688 -3.03136 2.06959 -1.05865 -2.03326 1.12169 -0.25477 2.97253 1.72558 -1.33030 -2.44917 0.77814 0.93162 3.01754 -1.17752 -0.99372 1.09220 -3.10286 3.12510 -1.07216 1.01596 1.03519 3.10902 -1.08249 3.10583 -1.10353 0.98815 -1.07304 1.00079 3.09246 -0.08395 3.07519 2.04331 -1.08074 -2.22387 0.93527 0.40416 -2.71766 -1.99073 1.17064 2.52308 -0.59873 0.04636 -3.11300 -2.11642 1.00740 2.21188 -0.94748 -0.38146 2.80084 1.93491 -1.16598 -2.54995 0.63234 0.10240 -3.11772 -3.05147 0.01159 3.11608 -0.01273 -0.01096 -3.13976 3.04894 -0.09709 -0.00106 3.13609 0.04576 -3.13804 -3.11592 -0.01654 -0.00003 -3.13504 3.12882 -0.00619 -0.00983 3.13380 3.13617 -0.00339 0.01044 -3.13319 -3.13773 0.00183 -0.00005 -0.00008 0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00007 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00004 0.00004 0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 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-0.00056 -0.00176 -0.00170 -0.00175 -0.00138 -0.00132 -0.00137 -0.00155 -0.00150 -0.00154 0.00042 -0.00014 0.00066 0.00009 0.00052 -0.00004 0.00051 0.00006 0.00035 -0.00010 0.00035 -0.00010 -0.00049 0.00008 -0.00034 0.00023 -0.00031 0.00026 0.00024 -0.00025 0.00031 -0.00018 0.00011 -0.00037 0.00041 0.00061 -0.00002 0.00019 -0.00053 -0.00049 -0.00003 0.00001 0.00006 -0.00002 -0.00017 -0.00025 -0.00063 -0.00013 -0.00018 0.00032 -0.00014 -0.00002 -0.00018 -0.00005 0.00000 -0.00004 0.00008 0.00004 0.00016 0.00020 0.00004 0.00007 -0.00026 -0.00035 -0.00001 -0.00005 0.00003 -0.00015 0.00001 0.00015 -0.00001 0.00023 0.00003 0.00000 0.00000 0.00009 -0.00004 -0.00006 -0.00004 -0.00020 0.00017 0.00006 -0.00006 -0.00005 -0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00005 0.00004 -0.00001 0.00005 0.00000 -0.00006 0.00000 0.00000 0.00010 0.00006 0.00014 -0.00017 -0.00001 -0.00008 0.00005 0.00012 0.00004 -0.00002 -0.00010 -0.00007 0.00014 -0.00010 0.00004 -0.00009 -0.00005 0.00004 0.00017 -0.00008 0.00001 0.00009 -0.00023 0.00003 0.00000 0.00003 0.00005 -0.00024 0.00014 -0.00001 0.00001 0.00003 -0.00003 -0.00009 -0.00003 0.00014 0.00001 0.00000 0.00004 -0.00008 0.00009 -0.00001 -0.00009 0.00006 0.00005 0.00005 -0.00008 0.00000 0.00002 0.00000 0.00003 0.00014 0.00006 -0.00007 -0.00007 -0.00003 -0.00005 0.00001 0.00004 -0.00005 -0.00002 0.00002 0.00001 0.00002 -0.00005 0.00004 -0.00001 -0.00003 0.00004 0.00091 0.00097 0.00098 0.00080 0.00085 0.00087 0.00079 0.00084 0.00086 -0.00106 -0.00098 -0.00099 -0.00111 -0.00104 -0.00104 -0.00083 -0.00076 -0.00076 -0.00064 -0.00068 -0.00071 -0.00056 -0.00060 -0.00063 -0.00079 -0.00084 -0.00086 -0.00050 -0.00063 -0.00071 -0.00066 -0.00079 -0.00087 -0.00047 -0.00060 -0.00068 -0.00047 -0.00039 -0.00035 -0.00026 -0.00056 -0.00048 0.00082 0.00026 0.00074 0.00018 0.00070 0.00013 -0.00048 -0.00049 -0.00051 -0.00056 -0.00056 -0.00058 -0.00046 -0.00047 -0.00049 -0.00328 -0.00324 -0.00330 -0.00309 -0.00305 -0.00311 -0.00321 -0.00317 -0.00323 0.00066 -0.00005 0.00088 0.00017 0.00067 -0.00004 0.00003 0.00010 0.00003 0.00010 -0.00004 0.00003 -0.00062 0.00010 -0.00046 0.00026 -0.00055 0.00017 0.00014 -0.00013 0.00033 0.00006 0.00009 -0.00018 -0.00022 0.00029 -0.00030 0.00022 -0.00020 -0.00019 -0.00011 -0.00010 0.00042 0.00034 -0.00018 -0.00026 -0.00009 0.00019 -0.00016 0.00011 -0.00002 0.00000 -0.00004 -0.00001 0.00005 0.00001 0.00013 0.00009 0.00006 0.00009 0.00003 0.00007 3.48141 3.47697 3.36193 3.34948 2.31970 3.01490 2.97896 2.98160 2.08949 2.98736 2.86725 2.08780 2.90117 2.95250 2.92055 2.98965 2.88418 2.96034 2.88002 2.67540 2.66516 2.66590 2.58539 2.08911 2.08781 2.09029 2.08563 2.08971 2.08171 2.67349 2.06963 2.67430 2.07123 2.67659 2.07012 2.07070 1.86214 1.78555 1.93430 2.12607 1.91451 1.83534 1.80846 1.82074 1.95508 2.01660 1.88004 1.97641 1.79382 1.87540 2.01711 1.88799 1.98679 1.89547 2.00734 1.99706 2.02499 1.70212 1.99153 1.68845 2.00133 2.03370 2.02966 1.73902 1.92434 1.69352 1.93587 2.23425 2.11299 2.31065 2.32436 1.64803 1.96035 2.22500 2.09476 2.18623 2.20817 1.88859 2.17548 2.22567 1.88123 1.94446 1.92552 1.93064 1.87896 1.89467 1.88782 1.93767 1.91444 1.96225 1.87850 1.88795 1.88022 2.07405 2.10756 2.10150 2.08095 2.10822 2.09400 2.10009 2.09215 2.09092 2.10343 2.09137 2.08839 -2.36657 -0.24925 1.89497 -0.11587 2.00145 -2.13752 1.83317 -2.33269 -0.18848 0.29857 -1.69091 2.47329 -1.73660 2.55711 0.43813 2.39479 0.40532 -1.71367 2.85620 0.73639 -1.02437 -1.35407 2.80931 1.04856 0.83413 -1.28568 -3.04643 -2.74185 -0.55670 1.21038 1.56139 -2.53665 -0.76957 -0.66773 1.51741 -2.99869 0.09641 -3.03175 2.06924 -1.05891 -2.03382 1.12121 -0.25395 2.97279 1.72633 -1.33012 -2.44847 0.77827 0.93114 3.01706 -1.17802 -0.99428 1.09164 -3.10344 3.12463 -1.07263 1.01547 1.03191 3.10578 -1.08579 3.10273 -1.10658 0.98503 -1.07625 0.99762 3.08923 -0.08329 3.07513 2.04419 -1.08057 -2.22320 0.93522 0.40418 -2.71756 -1.99070 1.17074 2.52304 -0.59871 0.04574 -3.11290 -2.11689 1.00766 2.21133 -0.94731 -0.38132 2.80071 1.93523 -1.16592 -2.54986 0.63217 0.10218 -3.11743 -3.05177 0.01180 3.11587 -0.01291 -0.01107 -3.13985 3.04937 -0.09675 -0.00124 3.13583 0.04568 -3.13786 -3.11608 -0.01643 -0.00005 -3.13503 3.12878 -0.00620 -0.00978 3.13381 3.13630 -0.00330 0.01050 -3.13309 -3.13770 0.00190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000014 0.005416 0.001225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.479121e-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 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 14 16 16 16 17 17 17 18 18 19 19 20 20 21 9 10 14 15 12 7 8 9 22 10 11 23 13 16 17 12 14 12 15 13 18 19 15 24 25 26 27 28 29 20 30 21 31 21 32 33 1.8424 1.8401 1.7791 1.7725 1.2275 1.5955 1.5764 1.5777 1.1057 1.5807 1.5173 1.1048 1.5352 1.5623 1.5455 1.5821 1.5263 1.5666 1.524 1.4157 1.4104 1.4108 1.3682 1.1055 1.1048 1.1061 1.1037 1.1058 1.1016 1.4147 1.0952 1.4152 1.096 1.4164 1.0955 1.0958 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 7 8 8 9 6 6 6 10 10 11 6 6 6 13 13 16 1 1 1 6 6 12 2 2 2 7 7 12 7 7 13 5 5 9 8 8 11 3 3 9 4 4 10 8 8 8 24 24 25 8 8 8 27 27 28 11 11 20 13 13 21 18 18 21 19 19 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 9 22 9 22 22 10 11 23 11 23 23 13 16 17 16 17 17 6 12 14 12 14 14 7 12 15 12 15 15 13 18 18 9 10 10 11 19 19 9 15 15 10 14 14 24 25 26 25 26 26 27 28 29 28 29 29 20 30 30 21 31 31 21 32 32 20 33 33 106.6871 102.3011 110.8187 121.8245 109.6944 105.1618 103.6137 104.314 112.0153 115.5439 107.7242 113.244 102.7702 107.4584 115.5692 108.1789 113.8373 108.5999 115.0027 114.4273 116.0231 97.5189 114.1193 96.7395 114.6678 116.5209 116.2883 99.6523 110.2488 97.0321 110.917 128.0116 121.0671 132.3958 133.1777 94.4176 112.3196 127.4831 120.0189 125.2665 126.5135 108.2092 124.6511 127.5182 107.7838 111.4064 110.3292 110.6177 107.6555 108.5569 108.1628 111.0125 109.6862 112.4322 107.6339 108.173 107.7314 118.8339 120.7518 120.4102 119.231 120.7914 119.9771 120.3256 119.8744 119.7989 120.5179 119.8285 119.6535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 8 8 8 9 9 9 22 22 22 7 7 7 9 9 9 22 22 22 7 7 7 8 8 8 22 22 22 6 6 6 11 11 11 23 23 23 6 6 10 10 23 23 6 6 16 16 17 17 6 6 6 13 13 13 17 17 17 6 6 6 13 13 13 16 16 16 1 1 6 6 14 14 1 1 6 6 12 12 2 2 7 7 15 15 2 2 7 7 12 12 7 7 18 18 7 7 13 13 8 8 11 11 3 3 9 9 11 11 30 30 13 13 31 31 18 18 32 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 10 11 23 10 11 23 10 11 23 13 16 17 13 16 17 13 16 17 1 12 14 1 12 14 1 12 14 2 12 15 2 12 15 2 12 15 13 18 13 18 13 18 11 19 11 19 11 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 5 10 5 10 5 10 3 15 3 15 3 15 5 9 5 9 5 9 4 14 4 14 4 14 8 19 8 19 20 30 20 30 21 31 21 31 4 10 4 10 21 32 21 32 20 33 20 33 19 33 19 -135.6468 -14.3362 108.5174 -6.6848 114.6258 -122.5206 104.9878 -133.7017 -10.848 17.1673 -96.8257 141.7658 -99.436 146.571 25.1625 137.2594 23.2664 -98.1421 163.6848 42.231 -58.6512 -77.55 160.9962 60.114 47.8377 -73.616 -174.4982 -157.0677 -31.8607 69.3901 89.4989 -145.2941 -44.0433 -38.2312 86.9758 -171.7734 5.5511 -173.6839 118.5788 -60.6562 -116.4971 64.268 -14.5975 170.3133 98.8687 -76.2205 -140.3269 44.5839 53.3778 172.8924 -67.4667 -56.936 62.5786 -177.7805 179.0549 -61.4305 58.2104 59.3118 178.1335 -62.0224 177.9508 -63.2275 56.6166 -61.4807 57.341 177.1851 -4.81 176.1952 117.0732 -61.9217 -127.4182 53.5869 23.1566 -155.7104 -114.0603 67.0727 144.562 -34.305 2.6562 -178.3617 -121.2622 57.7199 126.7315 -54.2864 -21.8558 160.4762 110.862 -66.8059 -146.1014 36.2307 5.8673 -178.6324 -174.8364 0.6639 178.538 -0.7292 -0.6278 -179.8949 174.6916 -5.5629 -0.0608 179.6847 2.6221 -179.7967 -178.5289 -0.9477 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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|-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 0 349.9825999999998 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4.814297 4.571350 2.561692 3.007938 0.000000 5.481379 7.093173 6.273829 7.208640 6.802262 3.504096 4.227957 2.204752 4.862864 5.672927 3.833759 5.874956 2.773147 5.527155 5.979253 1.104831 2.777918 4.854837 3.084731 5.031034 4.282410 3.603667 4.487900 1.784291 0.000000 4.298705 6.758565 6.036900 7.291879 5.718542 2.831877 3.977577 2.209422 4.061577 5.264931 4.243554 5.010101 3.482260 5.142536 5.761873 1.106138 2.756214 5.522855 4.330799 6.087690 5.588301 2.448623 4.125259 1.795559 1.790556 0.000000 2.980110 6.947079 4.091768 6.397819 5.555421 2.908793 4.382857 2.197720 3.223044 5.141011 4.547356 4.716835 3.533778 3.887019 4.968537 2.783673 1.103680 5.867653 4.238841 6.311490 5.623999 3.144294 5.071794 3.799242 3.155160 2.556820 0.000000 4.530453 7.326392 4.490283 6.376476 6.698725 3.580153 4.643921 2.182415 4.218897 5.607137 4.205207 5.664413 2.860548 4.437388 5.280895 2.729740 1.105833 5.289641 2.973611 5.343518 4.361620 4.103572 5.394245 3.760122 2.521568 3.052578 1.783376 0.000000 3.340365 6.308569 2.721593 5.006065 5.520740 2.950064 4.015856 2.213899 2.946398 4.513159 3.839614 4.467837 2.850300 2.847795 3.886497 3.509033 1.101567 4.970435 3.367842 5.277119 4.601162 3.721364 4.974267 4.387363 3.786663 3.795097 1.786039 1.782780 0.000000 6.886640 3.187468 6.068671 3.758236 5.734174 4.378727 2.915872 4.633439 5.062157 3.280590 2.183631 4.793363 3.454604 4.741990 3.711187 5.341910 5.866689 1.095207 3.944580 2.183925 3.449881 5.097823 3.091328 4.880745 5.771937 6.273387 6.712711 6.296532 5.842156 0.000000 6.236145 7.056362 5.320230 5.940105 7.539442 4.339280 4.601230 2.921071 5.246612 5.682427 3.446806 6.360894 2.185104 5.064033 5.349931 3.415922 2.988097 3.945409 1.096049 3.449745 2.180362 5.096262 5.301798 3.958978 2.911196 4.316979 4.004441 2.418251 3.252471 5.040597 0.000000 8.355657 5.613472 6.892833 4.934273 7.930281 5.866419 4.797633 5.439996 6.649749 5.393483 3.427611 6.841963 3.918818 6.081113 5.307180 6.059924 6.360275 2.178388 3.447768 1.095460 2.179100 6.707816 5.164985 5.793164 6.035333 7.143816 7.397745 6.380788 6.306852 2.514770 4.349345 0.000000 8.089529 7.149401 6.565053 5.891744 8.641072 5.847062 5.409933 4.809828 6.712174 6.300218 3.905837 7.442178 3.431850 6.197694 5.951164 5.325255 5.265818 3.444977 2.178531 2.177784 1.095769 6.704122 5.989644 5.435977 4.911207 6.383640 6.343398 4.886948 5.289693 4.350712 2.507841 2.502955 0.000000 0.2731105 0.2463163 0.1973820 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= 255 255 255 255 255 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 67634 LenC2= 12220 LenP2D= 38241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.79D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 255 255 255 255 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2530.69396680272 -2530.72508190806 -0.031115105337 -2530.91150300435 -0.186421096290 -2530.11615374252 0.795349261832 -2530.94691298782 -0.830759245297 -2531.02709655094 -0.080183563126 -2531.02918771054 -0.002091159603 -2531.02944717172 -0.000259461172 -2531.02952079048 -0.000073618763 -2531.02952539572 -0.000004605237 -2531.02980743164 -0.000282035921 -2531.02980798072 -0.000000549081 -2531.02980751343 0.000000467293 -2531.02980839015 -0.000000876720 -2531.02980841501 -0.000000024860 -2531.02980841611 -0.000000001102 -2531.02980841638 -0.000000000275 -2531.02980841647 -0.000000000082 -2531.02980841648 -0.000000000016 -2531.02980842 19 2.523922136896e+03 -1.083270665907e+04 3.351132185649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284340. IVT= 234076 IEndB= 234076 NGot= 939524096 MDV= 308756705 LenX= 308756705 LenY= 308685508 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51802869e+00 4.33383832e-01 1.44524466e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 17 17 8 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 0.028303929 0.043025152 0.001789972 0.006489389 -0.048976439 -0.017105971 0.007361913 0.018905588 0.052216350 -0.011695108 -0.038850811 0.037844851 0.071563026 -0.006496705 -0.041318728 -0.005674385 -0.002810223 -0.009023160 -0.002275528 0.005497095 -0.008953708 -0.002917321 -0.001503946 -0.002886163 -0.014585630 -0.030075607 -0.007725207 0.002288657 0.036328949 0.004973044 0.002487866 0.010904893 -0.000007772 -0.075475356 0.005102740 0.045874913 0.013826180 -0.002477476 -0.005631893 -0.001905529 -0.012772548 -0.038967087 0.010502153 0.026980022 -0.032667643 -0.003055210 0.004140434 -0.003340354 -0.000197783 0.005198268 0.010142180 -0.002098831 -0.009674375 -0.001700856 -0.006787918 0.003997322 0.003648939 -0.002220823 -0.012124320 -0.001098282 -0.009746009 0.005031236 0.005305529 0.001217812 -0.002436952 0.004682517 0.004157590 -0.000861839 0.003851988 0.000182026 -0.003912945 -0.005670464 -0.005051299 0.001514174 0.003025989 0.005134711 0.004778387 -0.000481845 0.003837257 0.003300798 -0.000953950 -0.005544765 0.003105100 -0.001105811 0.000875670 -0.001776602 0.002137738 0.000791933 -0.003719152 -0.001752696 -0.002639989 0.004796384 0.002433281 -0.002827288 -0.003663382 0.000616177 -0.004321346 -0.000473218 0.001848122 0.075475356 0.018544663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2531.05980491666 -2531.05986513893 -0.000060222272 -2531.06028023764 -0.000415098715 -2531.06027740100 0.000002836647 -2531.06028135855 -0.000003957550 -2531.06028125944 0.000000099102 -2531.06028152707 -0.000000267622 -2531.06028154126 -0.000000014193 -2531.06028154166 -0.000000000397 -2531.06028154174 -0.000000000087 -2531.06028154173 0.000000000011 -2531.06028154 11 2.522457060552e+03 -1.073040171463e+04 3.300838087331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284340. IVT= 234076 IEndB= 234076 NGot= 939524096 MDV= 308756705 LenX= 308756705 LenY= 308685508 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= 35511 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.739731 -100.738884 -100.719990 -100.717489 -18.813723 -10.039093 -10.017549 -10.017505 -10.003885 -10.003403 -9.954581 -9.951453 -9.943124 -9.926343 -9.923338 -9.918842 -9.918230 -9.917556 -9.917339 -9.901499 -9.894252 -9.218473 -9.217592 -9.198754 -9.196299 -7.044739 -7.043924 -7.030450 -7.029595 -7.029520 -7.028679 -7.024976 -7.022535 -7.010488 -7.010394 -7.008030 -7.007926 -1.015023 -0.893032 -0.826197 -0.820839 -0.803501 -0.792808 -0.769130 -0.756378 -0.720276 -0.685347 -0.679032 -0.656682 -0.632575 -0.626865 -0.588796 -0.567273 -0.541717 -0.521653 -0.512391 -0.499471 -0.478824 -0.467248 -0.455597 -0.434940 -0.427919 -0.423523 -0.414956 -0.411837 -0.402041 -0.394528 -0.391918 -0.390225 -0.376834 -0.376104 -0.366149 -0.357345 -0.349693 -0.342677 -0.333587 -0.330968 -0.322264 -0.317991 -0.308703 -0.305395 -0.299954 -0.296633 -0.295527 -0.286770 -0.282306 -0.279433 -0.278366 -0.245243 -0.240783 -0.235500 -0.227454 -0.103893 -0.082655 -0.072225 -0.055120 -0.046877 -0.020430 -0.016520 -0.007168 0.058803 0.065519 0.073932 0.083130 0.084871 0.100604 0.105593 0.110893 0.116486 0.119070 0.125796 0.133677 0.143448 0.147607 0.154002 0.156685 0.167059 0.172894 0.178526 0.184628 0.189906 0.201935 0.205469 0.209939 0.215507 0.228138 0.229040 0.236326 0.242145 0.245560 0.257488 0.268805 0.274252 0.284587 0.299482 0.307905 0.315006 0.321365 0.323525 0.330439 0.341196 0.344400 0.354623 0.359880 0.367245 0.370652 0.375311 0.381471 0.389145 0.395759 0.406942 0.412556 0.429872 0.430083 0.438292 0.444661 0.452539 0.454206 0.461315 0.466262 0.470815 0.488281 0.495939 0.507712 0.515062 0.522266 0.531029 0.539403 0.548031 0.554477 0.577993 0.589949 0.602200 0.608676 0.614085 0.621528 0.629122 0.640923 0.668307 0.675998 0.683672 0.693549 0.705532 0.718187 0.725200 0.729629 0.739432 0.749993 0.766043 0.775345 0.783350 0.784788 0.803249 0.844319 0.859794 0.872680 0.882839 0.914091 0.915856 0.931710 0.940222 0.945413 0.965386 0.975676 0.998351 1.020455 1.023909 1.038827 1.051504 1.070316 1.083859 1.090652 1.117647 1.132756 1.140953 1.143359 1.193648 1.199633 1.224111 1.237305 1.263702 1.269587 1.313000 1.338099 1.374585 1.422072 1.479713 1.568959 1.652776 5.818756 5.855044 5.859730 5.869789 5.883092 5.891951 5.898717 5.903264 5.911351 5.920906 5.925512 5.946987 8.695359 8.835562 8.927420 8.928609 22.297922 22.382497 22.486019 22.528553 22.563756 22.571812 22.585533 22.602839 22.632953 22.645910 22.674213 22.678396 22.698392 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74385 1.22400 0.97501 1.00967 1.09204 0.92252 1.79658 1.78788 1.80269 0.22773 0.22857 0.22716 0.84558 0.73338 0.92442 0.82514 0.65862 0.93809 0.74385 1.22400 0.97501 1.00968 1.09272 0.91989 1.80269 1.78564 1.79879 0.22717 0.22874 0.22755 0.92412 0.70498 0.87406 0.94606 0.60671 0.86816 0.74385 1.22398 0.97521 1.00902 1.09961 0.91905 1.80241 1.80161 1.78300 0.22725 0.22684 0.22859 0.91970 0.91536 0.67519 0.94057 0.88979 0.56191 0.74385 1.22398 0.97527 1.00883 1.10126 0.91857 1.80120 1.78923 1.79657 0.22729 0.22795 0.22727 0.90503 0.75620 0.85079 0.91380 0.67128 0.79486 1.13259 0.85903 0.99083 0.84432 1.06644 1.26881 1.02283 0.20991 0.38315 0.29645 1.17443 0.81389 0.71923 0.65181 0.85008 0.86119 0.87088 0.02371 0.11451 0.10256 1.17436 0.81390 0.71930 0.64728 0.85286 0.83006 0.92661 0.03398 0.06058 0.25260 1.17438 0.81382 0.72197 0.57503 0.83023 0.87059 0.86892 0.09057 -0.02646 -0.03298 1.17451 0.81369 0.70702 0.83725 0.86219 0.78193 0.86988 0.15095 0.08875 0.05160 1.17451 0.81369 0.71076 0.80674 0.89669 0.77117 0.85060 0.15638 0.12085 0.05291 1.17435 0.81376 0.75059 0.45034 0.86652 0.92636 0.80996 -0.01974 -0.14704 0.07091 1.17474 0.81350 0.79427 0.32033 0.84598 0.84790 0.72675 0.06575 0.03878 0.13655 1.17441 0.81370 0.75400 0.45499 0.88691 0.89342 0.80228 -0.03641 -0.19972 0.11114 1.17443 0.81390 0.73283 0.64853 0.86108 0.90026 0.78327 0.22266 -0.04738 -0.06271 1.17443 0.81387 0.73413 0.64771 0.85342 0.84615 0.84627 0.21816 -0.09187 -0.01515 1.17428 0.81420 0.72539 0.71909 0.91580 0.90254 0.87895 0.22748 0.20618 0.17603 1.17422 0.81421 0.72192 0.72633 0.92643 0.90102 0.88878 0.20412 0.20831 0.17832 1.17437 0.81400 0.75124 0.56525 0.88566 0.92989 0.80353 0.09403 0.17993 0.23014 1.17436 0.81400 0.74984 0.55924 0.88451 0.92598 0.81158 0.10660 0.18775 0.21779 1.17441 0.81414 0.75517 0.53392 0.88463 0.92301 0.79573 0.07643 0.10408 0.17303 1.17442 0.81413 0.75556 0.53760 0.89906 0.90182 0.79945 0.16970 -0.01982 0.20680 0.51380 0.19785 0.51093 0.17957 0.51162 0.25880 0.51074 0.26211 0.51074 0.26427 0.50936 0.26077 0.51152 0.27825 0.51148 0.24462 0.51452 0.22237 0.51581 0.23950 0.51539 0.25361 0.51561 0.25569 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 Cl Cl Cl Cl O 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 0.037089 0.040168 0.057060 0.066761 -0.074364 -0.182274 -0.311529 0.113932 -0.337778 -0.354306 0.303975 0.235459 0.345287 -0.026866 -0.027110 -0.739949 -0.743653 -0.428042 -0.431649 -0.234549 -0.238719 0.288347 0.309499 0.229573 0.227156 0.224989 0.229869 0.210230 0.243900 0.263107 0.244688 0.231003 0.228697 0.00000 -1.75802419e+00 5.03931605e-01 -1.19301342e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4685 1.2809 -0.3032 4.6583 -157.3949 -145.6575 -149.5337 0.5076 1.0197 -1.4570 -6.5328 5.2045 1.3284 0.5076 1.0197 -1.4570 -192.6798 24.5946 -72.6489 -60.5813 2.5933 14.2388 -42.0561 13.5713 -24.2599 -5.8012 -3708.6733 -2937.2018 -1709.5855 1.2755 -83.9054 2.9401 -51.8709 -56.8121 -45.3544 -1069.2981 -943.5089 -784.2369 -22.4323 -26.1050 -8.6444 0 -2531.0602815 8.749E-9 3.338E-5 -4.8570113,3.8694108,0.9876005,0.3773965,0.7581213,-1.0832564 C01 [X(C16H12Cl4O1)] -1.7580242 0.5039316 -0.1193013 @ -0.000013208 -0.000056030 -0.000011256 -0.000013768 0.000066643 0.000034203 -0.000018088 0.000027251 -0.000000648 0.000004707 0.000003966 -0.000005268 0.000024280 -0.000002587 -0.000004577 -0.000068905 -0.000017872 -0.000075900 -0.000004222 0.000087678 -0.000037992 0.000044400 -0.000044582 0.000086494 0.000084260 0.000041821 0.000028263 0.000082250 -0.000121282 -0.000022905 -0.000007197 -0.000054159 -0.000011500 -0.000090578 -0.000021011 0.000020939 -0.000077573 0.000031428 -0.000016336 -0.000015628 -0.000015200 -0.000015618 0.000017833 0.000028623 0.000061398 -0.000013868 -0.000005761 -0.000035418 -0.000006961 0.000014512 -0.000032721 0.000025896 0.000026043 -0.000003958 0.000024370 0.000019878 -0.000006522 -0.000021551 0.000028041 0.000022160 -0.000001849 -0.000037160 -0.000014715 0.000017358 0.000010274 0.000006681 -0.000000193 -0.000004563 0.000007061 -0.000001118 0.000004685 -0.000004679 0.000007188 -0.000007442 -0.000000864 0.000006296 -0.000009161 0.000002457 0.000003450 -0.000007548 0.000015585 0.000016621 0.000018486 -0.000004222 0.000000383 -0.000016235 0.000021644 -0.000008651 0.000000202 0.000001687 0.000003442 0.000002484 -0.000000248 0.000000376 0.000002241 -0.000003098 0.000000248 0.000006337 -0.000000130 349.9825999999998 AuxInfo=1/0/N:16,17,20,21,18,19,11,13,7,6,15,14,12,8,10,9,4,3,2,1,5/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,21.1/rA:33ClClClClO1CCCCCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s2s7;s7;s5s9s10;s8s11;s3s9;s4s10s14;s8;s8;s11;s13;s18;s19s20;s6;s7;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000287028 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H12Cl4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.9825999999998 0 1 AuxInfo=1/0/N:16,17,20,21,18,19,11,13,7,6,15,14,12,8,10,9,4,3,2,1,5/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,21.1/rA:33ClClClClO1CCCCCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s2s7;s7;s5s9s10;s8s11;s3s9;s4s10s14;s8;s8;s11;s13;s18;s19s20;s6;s7;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16160.inp" -scrdir="/scratch/" chk=000287028-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 000287028 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 35 35 35 35 16 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 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000301 0.000087 0.032573 0.010807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.992730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2376.0463294947 266 600 266 92 92 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 33 33 33 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 0 349.9825999999998 AuxInfo=1/0/N:16,17,20,21,18,19,11,13,7,6,15,14,12,8,10,9,4,3,2,1,5/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,21.1/rA:33ClClClClO1CCCCCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s2s7;s7;s5s9s10;s8s11;s3s9;s4s10s14;s8;s8;s11;s13;s18;s19s20;s6;s7;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.728417 0.000000 3.424958 5.637770 0.000000 5.630677 3.403395 3.506870 0.000000 3.265644 3.315006 4.878004 4.875139 0.000000 2.888060 4.171151 4.014629 4.654036 3.376898 0.000000 4.181472 2.883171 4.577796 3.917253 3.437317 1.595493 0.000000 3.712036 5.357765 4.241493 5.218364 4.932949 1.576390 2.544605 0.000000 1.842420 4.085603 2.937694 4.087390 2.574605 1.577716 2.471310 2.756299 0.000000 4.069070 1.840120 4.082244 2.921619 2.567674 2.496305 1.580725 3.716901 2.310670 0.000000 5.117759 3.694323 4.706945 3.819020 4.865228 2.458600 1.517267 2.451955 3.427435 2.620910 0.000000 2.882416 2.900847 3.974924 3.965475 1.227512 2.376009 2.404894 3.882042 1.582085 1.566645 3.738182 0.000000 4.871798 4.976885 4.446850 4.535546 5.508039 2.431427 2.416642 1.535232 3.499540 3.591757 1.415731 4.340832 0.000000 2.862067 4.008801 1.779058 2.822650 3.389854 2.605122 2.927354 3.327487 1.526261 2.338354 3.396135 2.323621 3.523750 0.000000 3.997747 2.862239 2.816635 1.772496 3.381245 3.009440 2.547270 3.853247 2.346563 1.523952 2.955561 2.315467 3.593549 1.368153 0.000000 4.620771 6.236390 5.759478 6.635533 5.742717 2.530554 3.371144 1.562344 3.953551 4.794237 3.327640 4.870124 2.508881 4.803442 5.248519 0.000000 3.472104 6.474183 3.727109 5.683189 5.620833 2.641334 3.863302 1.545510 3.132989 4.695547 3.720249 4.609828 2.581350 3.480424 4.409975 2.523854 0.000000 6.423083 3.801962 5.540113 3.799664 5.810924 3.843124 2.631891 3.785260 4.660871 3.335363 1.410371 4.738977 2.460530 4.344337 3.563678 4.530330 4.955717 0.000000 6.028681 6.067615 5.079685 5.133607 6.872603 3.811749 3.748990 2.642564 4.767965 4.821377 2.448049 5.681046 1.410763 4.538273 4.587042 3.311495 3.179260 2.849390 0.000000 7.335999 5.144967 6.054849 4.491287 7.115728 4.830203 3.884580 4.345585 5.671031 4.629003 2.432107 5.987662 2.823388 5.196134 4.558441 5.012150 5.284540 1.414727 2.458588 0.000000 7.164690 6.128660 5.845224 5.103104 7.569085 4.816174 4.315237 3.901657 5.712026 5.236810 2.810110 6.379471 2.437777 5.273390 4.988183 4.514298 4.552035 2.455859 1.415151 1.416422 0.000000 2.921323 4.605597 4.886435 5.620723 3.301322 1.105711 2.241027 2.209619 2.150421 3.133979 3.303896 2.637413 3.294186 3.498876 3.920412 2.509926 3.206599 4.652429 4.646095 5.685670 5.682325 0.000000 4.805085 2.889389 5.635381 4.765415 3.579882 2.255601 1.104812 3.220943 3.259684 2.186924 2.201319 2.841243 3.165831 3.937913 3.479319 3.591745 4.662524 3.041124 4.439249 4.345764 4.907480 2.410499 0.000000 5.177073 5.831627 6.375817 6.720492 5.668781 2.724281 3.107502 2.218977 4.285899 4.643549 3.139972 4.865458 2.743326 5.178071 5.368872 1.105511 3.502204 4.206777 3.615979 4.814296 4.571350 2.561693 3.007938 0.000000 5.481378 7.093173 6.273829 7.208640 6.802262 3.504096 4.227957 2.204752 4.862864 5.672927 3.833759 5.874955 2.773146 5.527155 5.979253 1.104830 2.777918 4.854836 3.084731 5.031033 4.282410 3.603666 4.487899 1.784289 0.000000 4.298704 6.758565 6.036899 7.291878 5.718542 2.831876 3.977576 2.209422 4.061577 5.264931 4.243553 5.010101 3.482259 5.142535 5.761873 1.106138 2.756213 5.522855 4.330799 6.087689 5.588300 2.448623 4.125259 1.795559 1.790555 0.000000 2.980110 6.947080 4.091768 6.397820 5.555421 2.908794 4.382857 2.197721 3.223044 5.141011 4.547356 4.716836 3.533778 3.887019 4.968537 2.783673 1.103680 5.867653 4.238842 6.311489 5.624000 3.144294 5.071794 3.799242 3.155160 2.556819 0.000000 4.530453 7.326393 4.490283 6.376476 6.698725 3.580154 4.643921 2.182416 4.218898 5.607137 4.205207 5.664414 2.860548 4.437388 5.280896 2.729740 1.105834 5.289641 2.973611 5.343518 4.361620 4.103573 5.394245 3.760122 2.521568 3.052578 1.783377 0.000000 3.340365 6.308569 2.721592 5.006065 5.520740 2.950064 4.015857 2.213900 2.946399 4.513159 3.839614 4.467838 2.850299 2.847795 3.886497 3.509033 1.101568 4.970435 3.367842 5.277118 4.601162 3.721365 4.974266 4.387363 3.786663 3.795097 1.786040 1.782780 0.000000 6.886639 3.187467 6.068670 3.758236 5.734174 4.378726 2.915871 4.633438 5.062156 3.280590 2.183631 4.793362 3.454604 4.741989 3.711188 5.341909 5.866690 1.095208 3.944581 2.183925 3.449881 5.097823 3.091327 4.880745 5.771936 6.273386 6.712711 6.296532 5.842156 0.000000 6.236144 7.056361 5.320229 5.940104 7.539441 4.339280 4.601229 2.921070 5.246612 5.682426 3.446806 6.360893 2.185104 5.064033 5.349931 3.415921 2.988097 3.945408 1.096048 3.449745 2.180361 5.096262 5.301797 3.958977 2.911197 4.316978 4.004442 2.418251 3.252471 5.040596 0.000000 8.355657 5.613473 6.892833 4.934274 7.930281 5.866419 4.797632 5.439995 6.649749 5.393483 3.427612 6.841963 3.918818 6.081113 5.307181 6.059924 6.360275 2.178388 3.447768 1.095461 2.179100 6.707816 5.164985 5.793163 6.035333 7.143816 7.397745 6.380787 6.306852 2.514770 4.349345 0.000000 8.089528 7.149401 6.565052 5.891744 8.641072 5.847062 5.409932 4.809827 6.712173 6.300218 3.905837 7.442177 3.431850 6.197694 5.951164 5.325254 5.265818 3.444977 2.178530 2.177784 1.095768 6.704121 5.989643 5.435975 4.911206 6.383639 6.343398 4.886947 5.289692 4.350711 2.507840 2.502955 0.000000 C16H12Cl4O 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 0 349.9825999999998 AuxInfo=1/0/N:16,17,20,21,18,19,11,13,7,6,15,14,12,8,10,9,4,3,2,1,5/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,21.1/rA:33ClClClClO1CCCCCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s2s7;s7;s5s9s10;s8s11;s3s9;s4s10s14;s8;s8;s11;s13;s18;s19s20;s6;s7;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2731105 0.2463163 0.1973820 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 67634 LenC2= 12220 LenP2D= 38241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.79D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 255 255 255 255 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2530.74166779805 -2530.69938485625 0.042282941800 -2530.89085937338 -0.191474517135 -2530.36332514991 0.527534223475 -2531.02287914322 -0.659553993313 -2531.05627902084 -0.033399877620 -2531.05998497093 -0.003705950086 -2531.06023500894 -0.000250038017 -2531.06027064727 -0.000035638331 -2531.06027435893 -0.000003711652 -2531.06022675637 0.000047602553 -2531.06022671585 0.000000040520 -2531.06022679893 -0.000000083081 -2531.06022771527 -0.000000916332 -2531.06022777245 -0.000000057184 -2531.06022777699 -0.000000004539 -2531.06022777717 -0.000000000182 -2531.06022777722 -0.000000000047 -2531.06022777720 0.000000000022 -2531.06022778 19 2.522457586445e+03 -1.073040335018e+04 3.300839206462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284772. IVT= 234508 IEndB= 234508 NGot= 939524096 MDV= 308756273 LenX= 308756273 LenY= 308685076 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= 35511 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640060303. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 3.73D+02 7.06D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.06D+02 2.38D+00. 99 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 7.10D-01 1.35D-01. 99 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 9.61D-04 2.94D-03. 83 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 4.39D-07 4.59D-05. 19 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 4.13D-11 7.09D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.17D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 501 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.758 19.536 219.250 22.136 -10.614 166.892 361.723 56.660 435.723 68.411 -44.982 319.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3919.800S 2018-04-15T21:20:56.000+02:00 -100.73971 -100.73888 -100.71998 -100.71749 -18.81371 -10.03909 -10.01754 -10.01750 -10.00387 -10.00339 -9.95457 -9.95144 -9.94312 -9.92634 -9.92333 -9.91883 -9.91822 -9.91755 -9.91733 -9.90149 -9.89424 -9.21846 -9.21759 -9.19874 -9.19630 -7.04472 -7.04392 -7.03043 -7.02958 -7.02952 -7.02867 -7.02497 -7.02253 -7.01048 -7.01039 -7.00803 -7.00792 -1.01502 -0.89302 -0.82619 -0.82083 -0.80350 -0.79280 -0.76912 -0.75637 -0.72027 -0.68534 -0.67903 -0.65668 -0.63257 -0.62686 -0.58879 -0.56727 -0.54171 -0.52165 -0.51239 -0.49947 -0.47882 -0.46724 -0.45559 -0.43494 -0.42792 -0.42352 -0.41495 -0.41183 -0.40204 -0.39452 -0.39191 -0.39022 -0.37683 -0.37610 -0.36614 -0.35734 -0.34968 -0.34267 -0.33358 -0.33096 -0.32226 -0.31799 -0.30870 -0.30539 -0.29995 -0.29662 -0.29552 -0.28676 -0.28230 -0.27943 -0.27836 -0.24524 -0.24078 -0.23550 -0.22746 -0.10388 -0.08264 -0.07221 -0.05512 -0.04688 -0.02043 -0.01651 -0.00716 0.05882 0.06552 0.07393 0.08313 0.08490 0.10061 0.10560 0.11090 0.11650 0.11908 0.12580 0.13369 0.14347 0.14762 0.15403 0.15670 0.16707 0.17290 0.17853 0.18462 0.18990 0.20195 0.20549 0.20995 0.21553 0.22815 0.22907 0.23635 0.24218 0.24558 0.25749 0.26887 0.27427 0.28465 0.29950 0.30795 0.31504 0.32139 0.32358 0.33043 0.34120 0.34440 0.35466 0.35991 0.36726 0.37066 0.37531 0.38152 0.38919 0.39574 0.40694 0.41257 0.42987 0.43015 0.43829 0.44469 0.45253 0.45418 0.46134 0.46631 0.47084 0.48829 0.49593 0.50772 0.51507 0.52226 0.53097 0.53939 0.54804 0.55449 0.57800 0.58996 0.60221 0.60868 0.61409 0.62153 0.62914 0.64095 0.66833 0.67600 0.68369 0.69357 0.70556 0.71818 0.72517 0.72966 0.73946 0.75001 0.76609 0.77537 0.78337 0.78482 0.80328 0.84433 0.85980 0.87268 0.88285 0.91414 0.91588 0.93172 0.94022 0.94544 0.96540 0.97570 0.99837 1.02040 1.02393 1.03884 1.05152 1.07033 1.08389 1.09067 1.11768 1.13277 1.14096 1.14340 1.19368 1.19965 1.22409 1.23731 1.26371 1.26951 1.31299 1.33814 1.37456 1.42206 1.47971 1.56899 1.65275 5.81877 5.85505 5.85975 5.86979 5.88310 5.89196 5.89874 5.90327 5.91136 5.92091 5.92554 5.94700 8.69537 8.83558 8.92742 8.92862 22.29793 22.38251 22.48603 22.52856 22.56376 22.57182 22.58554 22.60284 22.63296 22.64591 22.67422 22.67840 22.69840 22.71055 22.73374 22.79466 41.48802 217.58265 217.74826 217.85032 217.85947 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 Cl Cl Cl Cl O 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 0.037132 0.040231 0.056982 0.066908 -0.074391 -0.182305 -0.311665 0.114114 -0.338003 -0.354218 0.304433 0.235539 0.345005 -0.026606 -0.027410 -0.739978 -0.743557 -0.428220 -0.431724 -0.234573 -0.238686 0.288317 0.309471 0.229546 0.227147 0.224989 0.229855 0.210217 0.243863 0.263166 0.244725 0.231006 0.228688 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl O C C C C C C C C C C C C C C C C 0.037132 0.040231 0.056982 0.066908 -0.074391 0.106012 -0.002195 0.114114 -0.338003 -0.354218 0.304433 0.235539 0.345005 -0.026606 -0.027410 -0.058296 -0.059622 -0.165054 -0.186999 -0.003567 -0.009998 0.00000 1.63067851e+00 -8.32833822e-01 -8.03396502e-02 2.05757986e+02 1.95357898e+01 2.19249828e+02 2.21358014e+01 -1.06139266e+01 1.66891646e+02 -8.7307 -8.6134 -0.0021 -0.0016 -0.0012 4.3101 36.0659 59.9659 94.6642 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0420 59.9596 94.6632 97.1737 107.5286 114.4742 134.0000 152.3941 155.8233 158.9459 182.0907 203.8697 219.3170 229.0885 252.7772 255.4452 279.7808 292.4417 321.5802 331.4382 347.6824 367.6485 426.6356 433.6703 484.8522 505.5690 521.3946 534.8942 546.7762 582.4824 588.3886 628.4416 684.9173 698.4232 725.0728 742.7702 769.0693 771.3121 792.4176 799.6207 831.3910 878.1805 888.6695 909.6714 917.4181 937.0974 953.1488 961.5061 990.3435 992.3934 1001.7613 1022.2357 1026.4022 1038.1971 1073.8714 1086.4289 1119.8869 1141.0758 1157.4011 1173.5794 1179.9813 1192.2975 1207.9064 1240.8995 1266.9652 1277.7878 1293.4061 1328.6358 1377.1223 1385.3050 1403.4691 1445.1011 1462.6247 1465.9026 1473.7544 1479.8380 1490.8858 1569.0775 1594.6108 1613.1724 1748.6034 2973.5347 2991.4425 3018.9323 3033.7811 3071.8824 3076.8994 3081.8959 3110.2512 3124.5829 3135.1333 3146.9381 3164.6150 6.2496 8.1768 8.7610 12.1197 4.6450 8.9464 7.6792 9.9982 27.5505 20.4384 4.6235 2.2962 3.9148 1.7385 4.0358 2.1248 1.4436 4.8862 4.9061 7.4776 17.6295 3.2875 3.9875 12.2875 6.2692 5.4440 4.0319 4.2207 4.0920 6.3444 6.5982 5.6784 6.7073 8.6272 5.1099 3.6556 5.8072 1.4945 5.8564 7.6308 4.3760 1.5047 6.1819 3.3140 2.3711 1.7719 1.6390 2.1935 5.5983 1.3947 1.6298 2.6542 2.4287 5.7646 2.6539 2.8087 1.8291 3.1868 3.3198 1.1152 2.0976 1.6201 2.4026 1.6598 1.9334 2.2952 1.7310 1.3336 1.1898 8.0352 1.2009 2.3382 1.0665 1.1287 2.0856 1.0548 1.1107 11.9262 7.2570 6.8118 13.0823 1.0346 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