Gaussian 09 GINC-KIMIK2035 CBGUSER 000280100 EM64L-G09RevD.01 21-Mar-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 421.1676999999997 0 1 AuxInfo=1/0/N:30,25,28,29,19,20,21,22,12,13,26,23,24,18,10,8,27,11,17,14,15,9,7,16,2,1,6,4,5,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,27.2,28.1,29.1/rA:45ClClOO1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s4s7;s9;;s8;s8;s6s11;s6;s3s5s15;s1s11;s15s17;s12;s13;s10;s10;s11;s14;s19s20;s23;s2s24s26;s21;s22;s28s29;s7;s12;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13186.inp" -scrdir="/scratch/" chk=000280100.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 000280100 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 6 6 7 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 15 15 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 28 28 29 29 30 17 27 7 16 9 16 14 15 8 9 31 12 13 10 21 22 14 17 23 19 32 20 33 24 16 18 18 34 25 35 25 36 28 37 29 38 26 39 27 40 41 27 42 30 43 30 44 45 1.7169 1.7203 1.4607 1.3786 1.2097 1.2003 1.3916 1.3279 1.5069 1.5476 1.1214 1.4004 1.4041 1.4876 1.404 1.4025 1.43 1.4294 1.429 1.3983 1.0918 1.3959 1.0934 1.4313 1.5076 1.4307 1.3735 1.0935 1.3978 1.089 1.3997 1.0894 1.3968 1.0928 1.3972 1.0935 1.3725 1.0929 1.3713 1.0943 1.0887 1.4252 1.0921 1.3991 1.0893 1.3992 1.0892 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 7 14 3 3 3 8 8 9 7 7 12 4 4 7 9 9 21 14 14 17 8 8 19 8 8 20 6 6 11 6 6 16 3 3 5 1 1 11 15 15 17 12 12 25 13 13 25 10 10 28 10 10 29 11 11 26 14 14 27 19 19 20 23 23 27 2 2 24 21 21 30 22 22 30 28 28 29 3 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 16 15 8 9 31 9 31 31 12 13 13 7 10 10 21 22 22 17 23 23 19 32 32 20 33 33 11 24 24 16 18 18 5 15 15 11 18 18 17 34 34 25 35 35 25 36 36 28 37 37 29 38 38 26 39 39 27 40 40 20 41 41 27 42 42 24 26 26 30 43 43 30 44 44 29 45 45 117.6212 117.937 106.6549 109.0499 108.6337 111.8165 111.2402 109.3444 121.1917 118.6502 120.1478 118.3598 123.1336 118.4998 118.5549 121.3414 120.0857 116.7973 119.021 124.1817 119.76 119.9189 120.3194 119.7448 120.0715 120.1827 122.0729 117.926 120.001 116.7609 124.5605 118.6713 123.4969 107.1635 129.2891 119.2999 119.2817 121.4178 117.2109 120.2921 122.494 120.2039 119.7446 120.0512 120.1964 119.7796 120.024 119.8586 119.6443 120.4967 119.8011 119.9107 120.2874 120.4716 119.2818 120.2466 118.4706 118.8821 122.6471 119.9468 120.076 119.9771 119.5578 121.2901 119.1521 119.7469 117.7752 122.4778 119.9953 119.9089 120.0938 120.0724 119.8992 120.0278 120.1776 119.912 119.9099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 7 7 15 15 14 14 3 3 9 9 31 31 3 3 8 8 31 31 7 7 13 13 7 7 12 12 4 4 7 7 9 9 22 22 9 9 21 21 17 17 23 23 14 14 23 23 14 14 17 17 8 8 32 32 8 8 33 33 6 6 11 11 6 6 18 18 6 6 16 16 1 1 11 11 12 12 35 35 13 13 36 36 10 10 37 37 10 10 38 38 11 11 39 39 14 14 40 40 23 23 42 42 21 21 43 43 22 22 44 44 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 29 29 29 29 7 7 7 16 16 14 14 15 15 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 21 21 21 21 22 22 22 22 14 14 14 14 17 17 17 17 23 23 23 23 19 19 19 19 20 20 20 20 24 24 24 24 16 16 16 16 18 18 18 18 18 18 18 18 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 26 26 26 26 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 8 9 31 5 15 11 24 16 18 12 13 12 13 12 13 4 10 4 10 4 10 19 32 19 32 20 33 20 33 21 22 21 22 28 37 28 37 29 38 29 38 6 24 6 24 1 18 1 18 26 39 26 39 25 35 25 35 25 36 25 36 27 40 27 40 3 5 3 5 17 34 17 34 15 34 15 34 20 41 20 41 19 41 19 41 30 43 30 43 30 44 30 44 27 42 27 42 2 26 2 26 2 24 2 24 29 45 29 45 28 45 28 45 150.775 -88.3155 30.7794 -1.6324 175.9991 0.2895 -179.7156 178.2997 -0.692 -7.1393 174.024 -126.2646 54.8987 111.1609 -67.6758 162.733 -16.3448 -79.5678 101.3545 44.0816 -134.9961 -178.9863 0.5442 -0.1669 179.3635 179.0245 -1.3368 0.1753 179.814 -35.9738 142.4828 143.057 -38.4864 179.6502 -0.1194 1.1736 -178.5959 -179.1409 1.1649 -0.7076 179.5982 0.2008 -179.7941 -179.8713 0.1339 179.3846 -0.326 -0.5393 179.7501 -0.106 179.827 179.8163 -0.2507 0.0599 179.8748 -179.4686 0.3463 -0.0766 179.9533 -179.7149 0.315 179.9331 0.0787 -0.0718 -179.9262 101.1937 -81.3584 -79.7527 97.6952 0.5663 -178.8258 -178.4076 2.2003 -179.7317 -0.3541 -0.0211 179.3565 0.0384 179.9395 -179.7759 0.1252 -0.0299 -179.9311 179.9401 0.0389 -0.8623 179.651 178.9053 -0.5815 -0.0681 179.6564 179.6249 -0.6506 0.0165 179.9572 -179.9158 0.0249 179.9871 -0.02 -0.1643 179.8285 -179.9584 0.0486 0.0996 -179.8933 0.0883 -179.635 179.5741 -0.1491 0.3793 -179.8974 -179.3448 0.3784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 270 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 45 45 45 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= 23871 NPrTT= 121951 LenC2= 19173 LenP2D= 58275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.73D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00225 0.00486 0.00651 0.01326 0.01498 0.01691 0.01694 0.01710 0.01846 0.01891 0.01920 0.01953 0.02005 0.02026 0.02033 0.02063 0.02069 0.02078 0.02084 0.02093 0.02097 0.02101 0.02104 0.02107 0.02108 0.02109 0.02112 0.02115 0.02118 0.02121 0.02123 0.02129 0.02153 0.02176 0.02239 0.02304 0.02426 0.03163 0.05022 0.05885 0.06815 0.08066 0.15621 0.15880 0.15976 0.15993 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16012 0.16038 0.18543 0.20526 0.21003 0.21898 0.21990 0.22004 0.22014 0.22262 0.22596 0.23479 0.23546 0.23590 0.23927 0.24666 0.24878 0.24914 0.24988 0.25006 0.25034 0.25130 0.25505 0.26085 0.26496 0.28137 0.28488 0.31307 0.31811 0.32148 0.33389 0.33561 0.34002 0.34270 0.34380 0.34437 0.34482 0.34488 0.34570 0.34633 0.34799 0.34885 0.34889 0.34911 0.34923 0.34958 0.35044 0.36766 0.37826 0.39019 0.39846 0.40778 0.40941 0.41538 0.41608 0.41702 0.42024 0.42292 0.45309 0.45467 0.45525 0.45687 0.45786 0.45841 0.45891 0.46185 0.47184 0.48357 0.48771 0.49711 0.51783 0.58141 0.89571 1.00359 RFO step: Lambda=-3.36289416D-08. 1 2 0.00082939 0.00000029 0.00000017 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 3.43967 3.43352 2.80492 2.66440 2.38723 2.35167 2.61152 2.54667 2.89201 2.94454 2.09184 2.67589 2.68070 2.82330 2.68864 2.68703 2.75277 2.70425 2.70055 2.67120 2.06653 2.66705 2.07072 2.70757 2.84954 2.71516 2.62514 2.05979 2.67009 2.07077 2.67287 2.07016 2.66044 2.06922 2.66578 2.06619 2.63781 2.06713 2.62691 2.06457 2.07025 2.69718 2.06658 2.67678 2.06966 2.67355 2.06990 2.07079 2.01850 2.05691 1.89113 1.95856 1.89013 1.96002 1.93282 1.82995 2.12625 2.07257 2.08388 2.04256 2.12836 2.11193 2.05332 2.14525 2.08403 2.01860 2.08074 2.18385 2.09730 2.08743 2.09833 2.09837 2.09105 2.09376 2.15207 2.04890 2.08221 2.02240 2.15896 2.10178 2.15100 1.92432 2.20787 2.08934 2.07324 2.12060 2.05923 2.09342 2.13051 2.10112 2.08706 2.09499 2.10019 2.08679 2.09621 2.10071 2.06634 2.11613 2.09538 2.09569 2.09178 2.10484 2.08271 2.09564 2.08023 2.05935 2.14361 2.08547 2.09892 2.09879 2.08411 2.10947 2.08961 2.08883 2.06011 2.13424 2.09380 2.09433 2.09505 2.09789 2.09164 2.09365 2.09439 2.09453 2.09426 2.85165 -1.25741 0.75412 -0.01787 3.12393 -0.00315 3.13977 3.13298 0.00168 -0.14589 3.02921 -2.31914 0.85596 1.92480 -1.18329 2.52783 -0.64115 -1.61986 1.49434 0.48004 -2.68894 -3.11454 0.01052 -0.00665 3.11840 3.11548 -0.02538 0.00656 -3.13431 -0.33998 2.76480 2.83037 -0.34804 3.11986 -0.02536 0.01375 -3.13148 -3.10367 0.01008 0.00048 3.11423 0.00114 3.14138 -3.13900 0.00124 -3.13866 0.00246 0.00139 -3.14068 -0.00054 3.14132 -3.14053 0.00132 0.00148 3.13717 -3.12347 0.01222 -0.00127 3.14133 3.13959 -0.00099 3.13897 -0.00084 -0.00135 -3.14116 2.98629 -0.15508 -0.16524 2.97658 0.00176 3.13455 -3.12909 0.00370 3.13728 0.00469 -0.00384 -3.13643 0.00383 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-0.00012 -0.00010 -0.00010 -0.00009 -0.00010 -0.00012 -0.00022 -0.00024 0.00001 0.00002 0.00002 0.00003 0.00005 0.00001 0.00006 0.00002 -0.00005 0.00000 -0.00006 -0.00001 0.00009 0.00009 0.00008 0.00008 0.00002 0.00001 0.00004 0.00004 -0.00002 -0.00008 0.00027 -0.00002 -0.00005 0.00006 0.00001 0.00000 -0.00010 -0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00006 -0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00017 -0.00003 0.00005 -0.00011 -0.00015 0.00005 0.00007 0.00008 0.00014 -0.00015 0.00002 0.00006 0.00002 -0.00008 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00019 0.00021 0.00016 0.00014 0.00004 -0.00002 -0.00015 -0.00022 0.00025 0.00079 0.00072 0.00086 0.00080 0.00068 0.00062 0.00002 -0.00017 0.00004 -0.00015 0.00020 0.00001 -0.00008 -0.00014 -0.00001 -0.00007 0.00008 0.00003 0.00002 -0.00004 -0.00058 -0.00073 -0.00038 -0.00053 -0.00011 -0.00013 0.00004 0.00002 0.00019 0.00025 0.00004 0.00009 -0.00014 -0.00001 -0.00008 0.00005 0.00015 0.00009 0.00008 0.00003 -0.00003 -0.00004 0.00004 0.00003 0.00001 0.00000 0.00007 0.00006 -0.00001 -0.00001 0.00004 0.00004 0.00008 0.00009 -0.00005 -0.00003 -0.00009 -0.00019 -0.00054 -0.00065 -0.00030 -0.00029 0.00019 0.00020 0.00006 0.00005 0.00011 0.00010 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00009 -0.00006 -0.00007 -0.00004 -0.00006 -0.00008 -0.00012 -0.00013 0.00000 0.00002 0.00001 0.00003 0.00011 0.00003 0.00010 0.00001 -0.00009 0.00000 -0.00010 -0.00002 0.00006 0.00005 0.00004 0.00002 0.00001 0.00002 0.00003 0.00004 3.43965 3.43344 2.80518 2.66439 2.38718 2.35174 2.61153 2.54667 2.89190 2.94452 2.09182 2.67586 2.68072 2.82332 2.68861 2.68700 2.75275 2.70427 2.70054 2.67120 2.06652 2.66703 2.07072 2.70755 2.84948 2.71515 2.62511 2.05980 2.67007 2.07077 2.67287 2.07016 2.66044 2.06922 2.66579 2.06618 2.63780 2.06713 2.62691 2.06458 2.07024 2.69717 2.06659 2.67676 2.06966 2.67353 2.06989 2.07079 2.01833 2.05688 1.89118 1.95845 1.88998 1.96007 1.93289 1.83003 2.12639 2.07242 2.08390 2.04262 2.12838 2.11185 2.05331 2.14523 2.08406 2.01861 2.08073 2.18385 2.09729 2.08744 2.09833 2.09837 2.09102 2.09379 2.15207 2.04890 2.08222 2.02239 2.15899 2.10175 2.15097 1.92434 2.20787 2.08934 2.07326 2.12059 2.05922 2.09338 2.13055 2.10113 2.08706 2.09499 2.10018 2.08680 2.09621 2.10069 2.06637 2.11612 2.09535 2.09573 2.09177 2.10484 2.08274 2.09561 2.08025 2.05932 2.14361 2.08548 2.09891 2.09879 2.08412 2.10945 2.08962 2.08882 2.06015 2.13422 2.09380 2.09434 2.09505 2.09790 2.09164 2.09365 2.09440 2.09453 2.09426 2.85184 -1.25720 0.75428 -0.01773 3.12397 -0.00317 3.13962 3.13276 0.00193 -0.14510 3.02993 -2.31827 0.85675 1.92548 -1.18268 2.52785 -0.64132 -1.61982 1.49419 0.48024 -2.68893 -3.11461 0.01038 -0.00667 3.11833 3.11556 -0.02535 0.00657 -3.13435 -0.34056 2.76407 2.82999 -0.34857 3.11975 -0.02549 0.01378 -3.13146 -3.10348 0.01033 0.00052 3.11432 0.00100 3.14137 -3.13908 0.00129 -3.13851 0.00255 0.00147 -3.14065 -0.00057 3.14128 -3.14050 0.00135 0.00148 3.13717 -3.12341 0.01228 -0.00129 3.14132 3.13963 -0.00095 3.13905 -0.00075 -0.00140 -3.14120 2.98620 -0.15528 -0.16578 2.97593 0.00146 3.13426 -3.12890 0.00391 3.13734 0.00473 -0.00373 -3.13634 0.00383 3.14134 -3.13183 0.00568 -0.00393 -3.14143 3.13665 -0.00086 -0.01472 3.12885 3.13063 -0.00899 -0.01384 3.12573 -3.12771 0.01186 -0.00005 -3.14156 3.14129 -0.00022 -3.14054 0.00080 -0.00083 3.14051 3.14127 -0.00006 -0.00040 3.14145 0.00133 -3.13694 3.14095 0.00268 0.01297 -3.13194 -3.12659 0.01168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.003573 0.000829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.773596e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 6 6 7 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 15 15 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 28 28 29 29 30 17 27 7 16 9 16 14 15 8 9 31 12 13 10 21 22 14 17 23 19 32 20 33 24 16 18 18 34 25 35 25 36 28 37 29 38 26 39 27 40 41 27 42 30 43 30 44 45 1.8202 1.8169 1.4843 1.4099 1.2633 1.2445 1.382 1.3476 1.5304 1.5582 1.107 1.416 1.4186 1.494 1.4228 1.4219 1.4567 1.431 1.4291 1.4135 1.0936 1.4113 1.0958 1.4328 1.5079 1.4368 1.3892 1.09 1.413 1.0958 1.4144 1.0955 1.4078 1.095 1.4107 1.0934 1.3959 1.0939 1.3901 1.0925 1.0955 1.4273 1.0936 1.4165 1.0952 1.4148 1.0953 1.0958 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 7 14 3 3 3 8 8 9 7 7 12 4 4 7 9 9 21 14 14 17 8 8 19 8 8 20 6 6 11 6 6 16 3 3 5 1 1 11 15 15 17 12 12 25 13 13 25 10 10 28 10 10 29 11 11 26 14 14 27 19 19 20 23 23 27 2 2 24 21 21 30 22 22 30 28 28 29 3 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 16 15 8 9 31 9 31 31 12 13 13 7 10 10 21 22 22 17 23 23 19 32 32 20 33 33 11 24 24 16 18 18 5 15 15 11 18 18 17 34 34 25 35 35 25 36 36 28 37 37 29 38 38 26 39 39 27 40 40 20 41 41 27 42 42 24 26 26 30 43 43 30 44 44 29 45 45 115.6518 117.8522 108.3539 112.2173 108.2966 112.3009 110.7424 104.8483 121.8253 118.7495 119.3978 117.0298 121.9459 121.005 117.6468 122.914 119.406 115.657 119.2175 125.1254 120.1666 119.6011 120.2255 120.2279 119.8084 119.9637 123.3045 117.3934 119.3021 115.8751 123.6993 120.423 123.2431 110.2555 126.5014 119.7105 118.7879 121.5016 117.985 119.944 122.069 120.3854 119.5797 120.034 120.332 119.5642 120.1038 120.3619 118.3927 121.245 120.0564 120.0742 119.8502 120.5984 119.3305 120.0711 119.1881 117.9919 122.8199 119.4888 120.2591 120.2517 119.4106 120.8638 119.7256 119.6809 118.0359 122.2832 119.9661 119.9965 120.0374 120.2004 119.8424 119.9571 119.9998 120.0078 119.9921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 7 7 15 15 14 14 3 3 9 9 31 31 3 3 8 8 31 31 7 7 13 13 7 7 12 12 4 4 7 7 9 9 22 22 9 9 21 21 17 17 23 23 14 14 23 23 14 14 17 17 8 8 32 32 8 8 33 33 6 6 11 11 6 6 18 18 6 6 16 16 1 1 11 11 12 12 35 35 13 13 36 36 10 10 37 37 10 10 38 38 11 11 39 39 14 14 40 40 23 23 42 42 21 21 43 43 22 22 44 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 29 29 29 7 7 7 16 16 14 14 15 15 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 21 21 21 21 22 22 22 22 14 14 14 14 17 17 17 17 23 23 23 23 19 19 19 19 20 20 20 20 24 24 24 24 16 16 16 16 18 18 18 18 18 18 18 18 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 26 26 26 26 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 8 9 31 5 15 11 24 16 18 12 13 12 13 12 13 4 10 4 10 4 10 19 32 19 32 20 33 20 33 21 22 21 22 28 37 28 37 29 38 29 38 6 24 6 24 1 18 1 18 26 39 26 39 25 35 25 35 25 36 25 36 27 40 27 40 3 5 3 5 17 34 17 34 15 34 15 34 20 41 20 41 19 41 19 41 30 43 30 43 30 44 30 44 27 42 27 42 2 26 2 26 2 24 2 24 29 45 29 45 28 45 28 163.3877 -72.0445 43.2078 -1.024 178.9882 -0.1803 179.8958 179.5063 0.0963 -8.3586 173.5607 -132.8767 49.0426 110.283 -67.7977 144.834 -36.7353 -92.8112 85.6195 27.5042 -154.0651 -178.4498 0.6028 -0.3812 178.6713 178.5039 -1.4544 0.3757 -179.5826 -19.4792 158.4113 162.1682 -19.9413 178.7549 -1.4532 0.7877 -179.4205 -177.8274 0.5774 0.0276 178.4325 0.0654 179.9879 -179.8515 0.0711 -179.8319 0.1409 0.0794 -179.9479 -0.031 179.9842 -179.9393 0.0759 0.0846 179.7466 -178.9619 0.7 -0.073 179.985 179.8852 -0.0568 179.8498 -0.0483 -0.0772 -179.9754 171.1019 -8.8855 -9.4674 170.5453 0.1006 179.5965 -179.2838 0.2121 179.753 0.2685 -0.22 -179.7045 0.2197 179.9864 -179.4407 0.326 -0.2253 -179.9921 179.7163 -0.0504 -0.8384 179.2733 179.3759 -0.5125 -0.7893 179.0956 -179.1978 0.6871 -0.003 -179.9992 179.9817 -0.0146 -179.9458 0.0443 -0.0528 179.9372 179.9867 -0.0035 -0.017 179.9928 0.0728 -179.7362 179.9611 0.1521 0.7424 -179.4485 -179.1423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 421.1676999999997 AuxInfo=1/0/N:30,25,28,29,19,20,21,22,12,13,26,23,24,18,10,8,27,11,17,14,15,9,7,16,2,1,6,4,5,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,27.2,28.1,29.1/rA:45ClClOO1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s4s7;s9;;s8;s8;s6s11;s6;s3s5s15;s1s11;s15s17;s12;s13;s10;s10;s11;s14;s19s20;s23;s2s24s26;s21;s22;s28s29;s7;s12;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.003472 0.000000 5.599170 8.105726 0.000000 7.979622 11.602957 3.549763 0.000000 5.986501 8.130979 2.273321 4.071472 0.000000 4.531826 5.096988 3.171672 6.548118 3.185881 0.000000 6.882783 9.433866 1.460673 2.374184 2.734253 4.519847 0.000000 7.703021 9.789528 2.380358 3.121729 4.092206 5.248651 1.506925 0.000000 6.884233 10.511184 2.450322 1.209692 3.360801 5.482291 1.547552 2.529641 0.000000 5.790797 10.323047 2.761666 2.375652 3.793795 5.406118 2.608643 3.510616 1.487644 0.000000 2.719006 4.519907 4.887784 8.087578 5.113017 2.468764 6.340297 7.044120 6.936352 6.341629 0.000000 7.468193 8.978780 2.663346 4.437611 4.669325 4.912907 2.533306 1.400362 3.662813 4.288714 6.574693 0.000000 8.975187 11.132315 3.695955 3.092318 5.133361 6.621406 2.504249 1.404096 3.022906 4.186436 8.439651 2.430539 0.000000 4.023189 4.003033 4.377473 7.775304 4.477857 1.391642 5.791800 6.435762 6.661118 6.373657 1.429955 5.932031 7.831949 0.000000 3.986812 6.291286 2.323842 5.492628 2.450623 1.327946 3.704465 4.649725 4.399805 4.166155 2.773364 4.561638 6.001534 2.330603 0.000000 5.198362 7.507326 1.378633 4.194115 1.200332 2.416454 2.429285 3.614433 3.211322 3.396534 4.280671 3.915555 4.856428 3.701527 1.507616 0.000000 1.716897 5.947691 4.304763 7.149082 4.616950 2.815009 5.695706 6.526367 6.009891 5.214237 1.429415 6.251255 7.872629 2.435367 2.393878 3.769911 0.000000 2.672299 6.722492 3.080106 5.803013 3.387911 2.442504 4.408604 5.371871 4.680665 3.980346 2.444737 5.304269 6.683133 2.792035 1.430690 2.527747 1.373540 0.000000 8.565831 9.668984 4.059455 5.423029 6.036020 6.082295 3.811687 2.420742 4.808921 5.441399 7.642415 1.398260 2.799599 6.989526 5.861899 5.299706 7.409713 6.570953 0.000000 9.901392 11.688829 4.796681 4.393039 6.398691 7.524081 3.790836 2.421747 4.341269 5.359693 9.288995 2.799964 1.395900 8.653967 7.035411 6.024215 8.814650 7.721666 2.422074 0.000000 5.913111 11.091658 3.937707 2.911565 4.371277 6.210324 3.800670 4.836572 2.486176 1.404004 6.890406 5.686147 5.376049 7.093678 4.897400 4.216254 5.622686 4.460917 6.835177 6.578520 0.000000 5.045614 9.664996 2.744539 3.559600 4.340748 5.061650 3.077245 3.606998 2.520025 1.402498 5.665833 3.927819 4.486649 5.831889 3.903835 3.569669 4.560941 3.525631 4.990916 5.438672 2.431551 0.000000 3.088597 3.976112 6.281009 9.483374 6.515497 3.753788 7.739035 8.368005 8.322167 7.650545 1.428970 7.788370 9.765776 2.463598 4.200199 5.706970 2.525928 3.772894 8.752467 10.543738 8.143472 6.879647 0.000000 5.196911 2.679713 5.478509 8.943159 5.506340 2.418901 6.826763 7.325167 7.856832 7.697213 2.477953 6.680979 8.696442 1.431324 3.625952 4.833129 3.756592 4.223195 7.587235 9.403761 8.476950 7.144329 2.838894 0.000000 9.720541 11.020745 4.943719 5.407071 6.783378 7.295365 4.303123 2.796561 5.085033 5.898114 8.939585 2.423927 2.423487 8.287777 6.978667 6.210542 8.613940 7.675658 1.397782 1.399737 7.225565 5.655874 10.091269 8.912958 0.000000 4.460398 2.697387 7.050131 10.414362 7.220297 4.210738 8.499036 9.031501 9.259014 8.732036 2.432043 8.339167 10.433322 2.819498 4.992601 6.456263 3.764130 4.876083 9.207348 11.132222 9.318650 7.971395 1.372492 2.451686 10.579906 0.000000 5.336931 1.720297 6.684524 10.151166 6.764557 3.663254 8.076585 8.545177 9.031920 8.731874 2.800228 7.823545 9.928102 2.408422 4.738424 6.065941 4.227473 5.036064 8.655956 10.589302 9.446299 8.067113 2.417644 1.371301 10.017869 1.425247 0.000000 5.302304 11.217936 4.810802 4.280387 5.296775 6.634263 4.964612 5.922399 3.773567 2.423867 6.806240 6.573681 6.546714 7.285641 5.316004 5.002138 5.423607 4.509629 7.685481 7.660736 1.396831 2.802607 7.909734 8.710954 8.174128 9.182972 9.520255 0.000000 4.324451 9.821540 3.901600 4.742382 5.277641 5.584461 4.438220 4.971476 3.795492 2.422186 5.575313 5.133530 5.838265 6.075684 4.427994 4.478357 4.325145 3.598456 6.107136 6.706978 2.800759 1.397209 6.613356 7.432174 6.827333 7.824431 8.165584 2.425536 0.000000 4.471047 10.610405 4.795629 5.031218 5.694138 6.350346 5.221599 5.977265 4.282627 2.795353 6.175594 6.341827 6.740815 6.810728 5.106145 5.114471 4.792517 4.106546 7.372263 7.715404 2.421302 2.422604 7.161584 8.220810 8.000576 8.457919 8.909166 1.399114 1.399154 0.000000 7.495817 9.547488 2.106630 2.617766 2.375535 4.664555 1.121415 2.180095 2.191394 3.419922 6.733434 3.223804 2.884758 6.026656 3.990145 2.536419 6.197553 4.897118 4.423994 4.182552 4.391693 4.092793 8.149393 6.959429 4.810140 8.821929 8.274449 5.639060 5.412463 6.065729 0.000000 6.601282 7.936402 2.263104 4.907237 4.305411 3.961056 2.746843 2.162887 3.942196 4.315891 5.539225 1.091766 3.419109 4.892180 3.721502 3.372756 5.317585 4.483905 2.165264 3.891697 5.685892 3.767094 6.724387 5.636645 3.414771 7.251097 6.750753 6.439248 4.836264 6.082109 3.439585 0.000000 9.357474 11.835088 4.099177 2.460178 5.163748 7.124906 2.700946 2.169237 2.813068 4.127044 8.970093 3.421101 1.093406 8.393849 6.395659 5.106086 8.304295 7.033532 3.892998 2.163049 5.114717 4.741723 10.340278 9.323686 3.415328 11.067450 10.585081 6.382352 6.085959 6.793982 2.861004 4.321440 0.000000 2.859185 7.809235 3.093819 5.182409 3.463729 3.411079 4.199169 5.250306 4.109345 3.176442 3.451314 5.390031 6.451259 3.884225 2.195636 2.732278 2.167037 1.093486 6.673992 7.552415 3.466248 2.831469 4.687607 5.314922 7.650746 5.874182 6.115344 3.421594 2.786981 3.095699 4.774530 4.732513 6.685589 0.000000 8.650650 9.266237 4.670157 6.432013 6.676916 6.209373 4.687756 3.406917 5.727892 6.209566 7.593128 2.156879 3.888635 6.944384 6.160357 5.836810 7.509660 6.843999 1.089040 3.409657 7.609508 5.569711 8.575791 7.400078 2.159722 8.924117 8.363724 8.344615 6.542735 7.879201 5.308014 2.489724 4.982035 7.065807 0.000000 10.896061 12.753607 5.782614 4.835926 7.254527 8.572277 4.658653 3.409028 5.019945 6.081840 10.357484 3.889368 2.155434 9.724986 8.055893 6.977403 9.847063 8.724449 3.409504 1.089404 7.195747 6.271149 11.621632 10.474051 2.161492 12.219800 11.669737 8.303760 7.515052 8.443061 4.949124 4.981097 2.486694 8.495258 4.309877 0.000000 6.761702 11.741224 4.457760 2.682135 4.473598 6.768103 4.075428 5.200022 2.679499 2.164088 7.634451 6.231438 5.567358 7.742375 5.480407 4.603694 6.406397 5.193168 7.383444 6.832338 1.092819 3.418927 8.920337 9.096987 7.646151 10.064540 10.123164 2.166734 3.893450 3.415220 4.427936 6.326186 5.102021 4.244232 8.241092 7.347010 0.000000 5.355782 9.218765 2.382772 3.834156 4.411763 4.761518 2.789314 2.939472 2.740720 2.166181 5.549465 2.971785 3.937009 5.550146 3.793851 3.489810 4.657361 3.686371 3.978977 4.739826 3.421746 1.093530 6.755362 6.751138 4.759198 7.725142 7.703241 3.896128 2.165443 3.415542 3.885976 2.791963 4.426841 3.290216 4.495734 5.657899 4.319777 0.000000 2.667879 4.839625 6.884557 9.903880 7.171291 4.643835 8.326150 8.980269 8.745016 7.910314 2.182644 8.434978 10.358401 3.452063 4.865858 6.357881 2.776055 4.141711 9.394763 11.146970 8.276404 7.086579 1.092860 3.931753 10.713772 2.142239 3.415468 7.858322 6.605116 7.023728 8.811815 7.396742 10.906088 4.885238 9.225045 12.213013 9.091911 7.069450 0.000000 6.160647 2.872775 5.522656 8.952171 5.454805 2.625714 6.749985 7.171952 7.928807 7.973237 3.461233 6.526140 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2.365586 5.736767 4.004381 3.422307 3.742333 4.152834 4.524791 4.309018 3.459841 3.671101 5.534213 3.879343 2.194526 2.767424 2.173879 1.089994 4.796541 6.333355 5.465422 3.509517 4.705971 5.311550 6.030491 5.907452 6.136562 5.898460 4.164732 5.341547 4.457583 2.736306 6.157199 0.000000 6.682856 12.388691 4.783741 6.690321 6.984798 7.757583 4.747450 3.442103 5.847934 6.233893 8.057889 2.174424 3.918497 8.438712 6.501152 6.091383 6.771799 5.873037 1.095805 3.437278 7.611346 5.572641 9.148728 9.800777 2.178791 10.382152 10.654894 8.311693 6.496435 7.824934 5.342019 2.505007 5.014264 4.929906 0.000000 9.974707 14.590561 5.878136 5.059270 7.375720 9.449574 4.709557 3.442913 5.032310 5.816956 10.673485 3.919683 2.172014 10.566734 8.256901 7.109753 9.529523 8.251500 3.437222 1.095481 6.786415 5.992230 12.008524 11.824464 2.180596 13.090179 12.984658 7.762108 7.070399 7.889240 4.983258 5.013097 2.499139 7.397695 4.346104 0.000000 8.725947 11.123264 4.753457 2.525046 4.523044 6.586023 4.181039 5.146571 2.661343 2.169069 8.258614 6.268642 5.324737 7.716256 5.906764 4.844656 7.646643 6.489304 7.334067 6.546043 1.094986 3.438991 9.551235 8.619628 7.459633 10.262180 9.821456 2.186376 3.921803 3.446738 4.572115 6.503133 4.775988 6.235859 8.243698 6.961298 0.000000 5.318456 10.241279 2.491119 4.015438 4.393869 5.353978 2.765909 2.865565 2.798679 2.185290 6.041817 2.980152 3.816457 6.188920 4.073337 3.554257 4.849221 3.692416 3.978178 4.635964 3.449134 1.093379 7.305279 7.545871 4.708333 8.448750 8.532015 3.925928 2.172756 3.438580 3.861489 2.892969 4.289692 2.833137 4.540164 5.537988 4.342011 0.000000 2.744584 4.950771 6.895341 10.150195 7.304614 4.672995 8.378746 8.994295 9.042063 8.642575 2.184103 8.396306 10.403107 3.480155 4.911168 6.408239 2.796685 4.176651 9.341669 11.175576 9.383191 7.877544 1.093880 3.949372 10.701236 2.162223 3.433859 9.410917 7.927191 8.715348 8.808683 7.332298 10.986695 4.916358 9.128905 12.258661 10.103420 7.507476 0.000000 6.269750 2.956645 6.158701 8.364843 4.845159 2.594685 7.285921 8.524701 7.741217 7.841407 3.473173 8.634776 9.774660 2.171606 3.938465 4.859505 4.614913 4.823471 9.955096 10.954943 8.279757 7.934415 3.947798 1.092524 11.042600 3.470932 2.184555 8.758539 8.449051 8.840480 7.144425 7.821759 9.924403 5.882436 10.229720 11.910066 8.469686 7.889759 5.041672 0.000000 9.018381 14.454913 6.124433 6.689500 8.102182 9.538608 5.465009 3.935335 6.224673 6.777567 10.230258 3.445629 3.444202 10.426310 8.271438 7.485247 8.964465 7.890277 2.180975 2.182221 7.986756 6.438366 11.422185 11.766766 1.095528 12.619649 12.755934 8.779415 7.393224 8.516353 5.925972 4.349258 4.347875 6.931881 2.513473 2.515807 8.438312 5.644541 11.480016 12.052184 0.000000 5.193395 2.898305 8.420375 11.417953 8.170786 5.325166 9.862014 10.715914 10.456744 10.159269 3.450967 10.300673 12.119899 3.944754 6.114686 7.579619 4.701656 5.904728 11.367538 13.034286 10.727505 9.646483 2.170385 3.445303 12.696203 1.093588 2.186542 10.793622 9.737421 10.313740 10.085743 9.256985 12.573904 6.857815 11.248417 14.102785 11.280637 9.414830 2.505004 4.362658 13.541953 0.000000 8.810270 11.546540 6.221138 4.915543 6.281245 7.558918 6.050261 6.842112 4.668557 3.447993 8.662542 7.666703 7.134224 8.383823 6.922254 6.310912 8.045939 7.169665 8.636527 8.167361 2.173307 3.927886 9.752970 9.266461 8.867048 10.491072 10.250092 1.095219 3.444367 2.181529 6.696906 7.756995 6.786222 6.910568 9.386699 8.603688 2.523408 5.021144 10.150474 9.287538 9.757231 11.391339 0.000000 5.466158 10.719433 4.711928 5.806677 6.186095 6.522181 5.155937 5.315925 4.731657 3.445767 6.597677 5.299190 6.061949 7.016829 5.446346 5.380980 5.467705 4.792481 6.021665 6.700817 3.922348 2.174294 7.584910 8.292648 6.685666 8.744811 9.040580 3.444170 1.095342 2.179228 6.216448 5.101974 6.425189 4.108476 6.355843 7.464807 5.017029 2.499966 7.588742 8.776325 7.439452 9.568135 4.348948 0.000000 7.375472 11.352219 6.199502 6.148288 6.950727 7.527581 6.409937 6.899936 5.422866 3.930383 7.914121 7.284181 7.416413 8.067154 6.726163 6.520024 7.097351 6.462051 8.105166 8.223120 3.437945 3.441188 8.843198 9.113403 8.545112 9.776527 9.881766 2.181705 2.179996 1.095816 7.324345 7.206139 7.430603 6.055750 8.612871 8.805930 4.354885 4.341837 8.983753 9.426709 9.334162 10.575798 2.512757 2.509542 0.000000 0.2134854 0.0660674 0.0628461 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= 321 321 321 321 321 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 23871 NPrTT= 121951 LenC2= 18687 LenP2D= 56460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.94D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 322 322 322 322 322 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2121.85217916013 -2121.80361096503 0.048568195093 -2122.12652051819 -0.322909553157 -2122.07270337182 0.053817146370 -2122.31995196575 -0.247248593932 -2122.33681001271 -0.016858046957 -2122.33969254702 -0.002882534311 -2122.34028805547 -0.000595508446 -2122.34033548860 -0.000047433130 -2122.34032080110 0.000014687499 -2122.34033613848 -0.000015337384 -2122.34032620941 0.000009929076 -2122.34033843089 -0.000012221479 -2122.34033892390 -0.000000493012 -2122.34033893732 -0.000000013424 -2122.34033893747 -0.000000000146 -2122.34033893756 -0.000000000095 -2122.34033893759 -0.000000000033 -2122.34033894 18 2.115528659104e+03 -1.098653293084e+04 3.748835294871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381940 IEndB= 381940 NGot= 939524096 MDV= 939278859 LenX= 939278859 LenY= 939158702 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.18670547e-01 -1.52450769e+00 -9.08157301e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012538439 -0.045986849 0.006637453 0.027931105 0.030551034 -0.020957227 0.002163798 0.000166711 -0.011654861 -0.063110219 0.009944142 0.041871207 -0.007674983 0.036100521 0.062140149 0.009449316 0.012120078 -0.006111363 0.004466230 0.006221103 0.002401934 -0.003081869 0.001190647 0.004287533 0.051559956 -0.003104613 -0.029993598 -0.003531885 0.006479199 -0.000173813 0.004610156 -0.005639632 -0.000457295 0.010869759 -0.001217342 -0.002430023 -0.005496465 0.000215017 0.007817486 -0.009210862 0.012061659 0.000589379 -0.001795680 -0.004366356 0.007109943 0.015841421 -0.031745304 -0.048626937 -0.000239639 0.027505966 -0.007357876 -0.013502360 0.006978950 0.005131847 0.004237299 0.000286802 -0.007814418 -0.009985859 0.001078825 -0.000415167 -0.005964775 0.001175325 0.009725727 0.001567763 0.003196140 -0.012814657 -0.007625985 -0.013337988 0.007103240 -0.017899170 0.000646827 0.007642725 -0.005903359 0.001442451 -0.009684185 0.008643480 0.007027663 -0.005790084 -0.005855907 -0.023078689 0.009020043 -0.000962249 -0.004454153 0.009890942 0.002079401 -0.003547242 -0.009955670 0.006356090 -0.010748024 0.000186100 -0.002520039 -0.009360011 -0.001643118 0.000494878 0.000069663 0.000319883 -0.000284817 0.000083005 0.001137628 0.001905225 0.000261233 -0.000477398 0.002299468 0.000197408 -0.003883634 -0.004128940 0.000499755 0.000087281 -0.000893894 0.001590035 0.000879457 -0.000145916 -0.001808714 0.000069578 0.000348731 -0.000606676 -0.000011462 -0.000383108 -0.001569109 0.000617104 -0.002358129 0.000626226 -0.004197874 0.001185291 -0.000454925 -0.000414777 0.000379559 -0.002060551 0.003455819 0.001646825 -0.001434473 -0.003412780 0.001981921 -0.003195731 0.000155754 0.063110219 0.014305420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2122.37026582481 -2122.37039121611 -0.000125391303 -2122.37039052944 0.000000686676 -2122.37059174861 -0.000201219174 -2122.37059472166 -0.000002973050 -2122.37058236559 0.000012356071 -2122.37060609084 -0.000023725253 -2122.37060645975 -0.000000368910 -2122.37060646315 -0.000000003399 -2122.37060646469 -0.000000001540 -2122.37060646474 -0.000000000051 -2122.37060646475 -0.000000000007 -2122.37060646 12 2.113907149931e+03 -1.080458940072e+04 3.658935508895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381940 IEndB= 381940 NGot= 939524096 MDV= 939278859 LenX= 939278859 LenY= 939158702 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.02325 0.15529 -0.49313 0.86131 -0.10845 0.95953 -1.04002 -0.43671 -1.05447 2.49344 -0.24163 0.52021 -0.54799 0.70798 -0.06676 0.04242 1.04872 -0.40387 1.38960 1.17008 -0.15976 -0.01955 -0.06768 0.00670 0.00066 -0.00485 -0.00534 0.00122 -0.01037 0.00719 -0.00242 -0.01031 -0.06492 0.06568 -0.00900 0.01698 0.08237 -0.00124 -0.04219 -0.02975 0.01139 -0.00437 -0.05971 -0.02186 0.01580 -0.01346 -0.03065 0.05722 0.00024 0.02289 0.04257 -0.00324 0.00096 -0.03676 0.01283 0.00091 -0.01549 -0.00230 -0.00236 0.00147 -0.00051 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74384 1.22400 0.97498 1.00952 1.09271 0.92615 1.80346 1.79324 1.79059 0.22701 0.22823 0.22839 0.93474 0.80023 0.76707 0.95855 0.78894 0.73683 0.74384 1.22401 0.97475 1.01012 1.09109 0.92736 1.78924 1.79900 1.79913 0.22825 0.22780 0.22770 0.75265 0.87348 0.87610 0.69323 0.89592 0.89408 1.13238 0.85927 0.94409 0.92142 0.97420 1.24195 1.20343 0.19345 0.44907 0.40260 1.13255 0.85911 0.97703 0.87579 0.99228 1.25450 1.11397 0.30730 0.37781 0.31026 1.13256 0.85908 0.98228 0.85697 1.30771 1.01647 1.04244 0.41229 0.31249 0.25139 1.15978 0.83020 0.89132 0.77310 0.92286 0.97242 1.01911 -0.13164 0.26375 0.26666 1.17443 0.81382 0.73870 0.67991 0.70244 0.95940 0.89904 0.01850 0.20053 0.03592 1.17438 0.81394 0.75135 0.43416 0.91034 0.78943 0.88964 -0.18940 0.20465 -0.16118 1.17464 0.81368 0.79283 0.38113 0.73808 0.88931 0.82583 0.13225 0.03877 0.10162 1.17435 0.81385 0.75291 0.46215 0.80498 0.88240 0.92196 0.18589 -0.07652 -0.21351 1.17432 0.81381 0.75606 0.40011 0.92235 0.84028 0.85597 -0.20910 0.00878 -0.05149 1.17437 0.81400 0.74955 0.56454 0.95063 0.76620 0.89949 0.20230 0.24491 0.05035 1.17437 0.81403 0.75044 0.56767 0.90884 0.76539 0.94534 0.05305 0.23201 0.18084 1.17438 0.81378 0.76601 0.41029 0.88880 0.83910 0.85155 0.04876 0.15924 0.14456 1.17437 0.81390 0.76527 0.45921 0.88504 0.83748 0.85379 -0.02689 0.16728 0.15847 1.17460 0.81379 0.80326 0.23852 0.86500 0.77078 0.81516 0.05648 0.14455 0.08681 1.17450 0.81377 0.74380 0.72470 0.96579 0.78590 0.77985 0.01085 0.11758 0.07932 1.17434 0.81390 0.75312 0.52984 0.94690 0.83379 0.84757 0.04945 0.15283 0.12557 1.17442 0.81412 0.75505 0.52670 0.91587 0.75738 0.92972 -0.04426 0.24367 0.14692 1.17442 0.81412 0.75523 0.53033 0.94121 0.75486 0.90709 0.15134 0.23465 -0.04015 1.17441 0.81400 0.75688 0.55787 0.75087 0.91724 0.93279 0.20552 0.09894 0.14876 1.17440 0.81391 0.75657 0.57091 0.75090 0.91126 0.94274 0.20728 0.00872 0.18002 1.17437 0.81402 0.75325 0.55441 0.90343 0.84418 0.87007 0.01405 0.21091 0.20451 1.17437 0.81396 0.75492 0.55015 0.89774 0.84735 0.87449 -0.04300 0.20238 0.19837 1.17442 0.81415 0.75568 0.53802 0.92275 0.75786 0.92126 0.04536 0.23585 0.07778 1.17440 0.81405 0.75552 0.54217 0.95876 0.81592 0.83479 0.15697 0.09924 0.06891 1.17451 0.81395 0.75108 0.66392 0.83858 0.83868 0.85593 -0.03298 0.12289 0.08592 1.17441 0.81414 0.75502 0.53460 0.76881 0.90353 0.93475 0.21190 0.01421 0.11708 1.17440 0.81411 0.75441 0.52929 0.77295 0.90972 0.92584 0.23876 0.06404 0.06307 1.17445 0.81413 0.75957 0.53846 0.75382 0.92629 0.91052 0.21873 0.14931 -0.02148 0.50272 0.20827 0.51480 0.22500 0.51292 0.21753 0.50608 0.21484 0.51581 0.25543 0.51555 0.25305 0.51037 0.21462 0.51536 0.22670 0.51002 0.22615 0.50533 0.19240 0.51550 0.25244 0.51022 0.22525 0.51500 0.24878 0.51526 0.25109 0.51517 0.24996 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 43 44 45 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.028486 -0.027748 -0.321854 -0.200597 -0.173669 0.032448 -0.222683 0.382694 0.111838 0.291539 0.488891 -0.416342 -0.391987 -0.096470 -0.087910 0.231046 -0.196052 -0.227306 -0.219578 -0.223095 -0.357275 -0.316715 -0.343194 -0.270729 -0.243146 -0.220718 -0.112483 -0.228429 -0.246601 -0.223793 0.289016 0.260200 0.269548 0.279088 0.228761 0.231406 0.275006 0.257937 0.263831 0.302273 0.232065 0.264533 0.236221 0.233649 0.234870 0.00000 4.06000561e-01 -1.72976778e+00 -1.56873146e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0320 -4.3966 -3.9873 6.0244 -174.6314 -185.0666 -182.8290 -2.6736 0.5725 -10.7394 6.2109 -4.2243 -1.9866 -2.6736 0.5725 -10.7394 -261.3406 -128.7349 -19.0513 -92.8448 -47.2996 -106.8286 -102.4753 -70.0602 16.0207 16.4597 -16192.8061 -2809.1866 -3387.0559 -1326.4388 -91.8803 -911.5864 96.5970 94.0540 62.9213 -3524.5657 -3349.9032 -1066.3422 74.8031 -41.3286 -230.4806 0 -2122.3706065 6.693E-9 1.502E-5 4.6176546,-3.140646,-1.4770087,-1.9877906,0.4256185,-7.9844646 C01 [X(C24H15Cl2N1O3)] 0.4060006 -1.7297678 -1.5687315 @ 0.000001693 0.000000376 -0.000000633 -0.000013295 -0.000005825 -0.000004592 0.000063111 -0.000010394 -0.000009882 -0.000002849 -0.000015911 -0.000015650 -0.000019649 0.000021300 0.000038440 0.000003566 0.000005065 0.000021840 -0.000099092 0.000007605 -0.000006716 0.000035177 -0.000001243 -0.000005387 0.000013383 0.000008383 0.000022608 0.000016773 -0.000016158 0.000014223 0.000007575 0.000002031 -0.000003895 -0.000012702 -0.000008976 0.000011693 -0.000012714 0.000009486 -0.000000367 0.000009015 -0.000009935 0.000007089 -0.000016711 0.000010887 -0.000039988 0.000023789 -0.000024779 -0.000041447 -0.000017098 0.000012301 0.000008848 0.000014422 -0.000004917 0.000007975 -0.000008563 -0.000001107 0.000004325 0.000009336 -0.000002328 0.000006203 -0.000004825 0.000012706 -0.000012539 -0.000023877 0.000014284 -0.000016290 -0.000010707 0.000001633 -0.000000413 0.000004534 -0.000004544 -0.000011348 0.000010302 -0.000000906 0.000003127 -0.000004057 0.000007490 0.000009990 0.000005624 0.000002488 -0.000006023 0.000003043 -0.000005620 -0.000007728 0.000003993 -0.000009222 0.000013830 -0.000001980 0.000012968 -0.000001801 0.000009461 -0.000001425 0.000000125 -0.000000530 0.000002881 -0.000002853 0.000003836 -0.000001349 0.000002977 -0.000003087 -0.000004208 0.000003138 -0.000000481 -0.000001211 0.000001979 0.000001099 -0.000001476 0.000000944 0.000001501 -0.000002816 -0.000000071 0.000010163 -0.000002774 0.000008816 0.000003992 0.000001572 0.000001573 -0.000003612 0.000003259 0.000000703 0.000001273 0.000000391 0.000002057 -0.000000743 -0.000000395 -0.000005560 0.000005386 0.000001275 -0.000000192 -0.000005010 -0.000000895 0.000000599 -0.000000467 0.000000032 0.000000276 421.1676999999997 AuxInfo=1/0/N:30,25,28,29,19,20,21,22,12,13,26,23,24,18,10,8,27,11,17,14,15,9,7,16,2,1,6,4,5,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,27.2,28.1,29.1/rA:45ClClOO1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s4s7;s9;;s8;s8;s6s11;s6;s3s5s15;s1s11;s15s17;s12;s13;s10;s10;s11;s14;s19s20;s23;s2s24s26;s21;s22;s28s29;s7;s12;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000280100 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C24H15Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 421.1676999999997 0 1 AuxInfo=1/0/N:30,25,28,29,19,20,21,22,12,13,26,23,24,18,10,8,27,11,17,14,15,9,7,16,2,1,6,4,5,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,27.2,28.1,29.1/rA:45ClClOO1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s4s7;s9;;s8;s8;s6s11;s6;s3s5s15;s1s11;s15s17;s12;s13;s10;s10;s11;s14;s19s20;s23;s2s24s26;s21;s22;s28s29;s7;s12;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14216.inp" -scrdir="/scratch/" chk=000280100-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 000280100 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000186 0.000043 0.082877 0.021165 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.149338e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2909.3760801368 346 804 346 112 112 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 45 45 45 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 0 0 0 421.1676999999997 AuxInfo=1/0/N:30,25,28,29,19,20,21,22,12,13,26,23,24,18,10,8,27,11,17,14,15,9,7,16,2,1,6,4,5,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,27.2,28.1,29.1/rA:45ClClOO1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s4s7;s9;;s8;s8;s6s11;s6;s3s5s15;s1s11;s15s17;s12;s13;s10;s10;s11;s14;s19s20;s23;s2s24s26;s21;s22;s28s29;s7;s12;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.220760 0.000000 5.259305 8.773703 0.000000 8.599404 11.231537 3.596881 0.000000 6.484420 7.748543 2.336733 3.608456 0.000000 4.658228 5.182446 3.614828 6.248731 2.849328 0.000000 6.662986 10.037048 1.484297 2.410992 2.750877 4.859979 0.000000 6.945352 11.165038 2.444538 3.284484 4.218707 6.022918 1.530384 0.000000 7.377430 10.520310 2.525889 1.263268 3.111142 5.434649 1.558183 2.565112 0.000000 6.911461 10.441823 3.008999 2.413552 3.776644 5.538678 2.656762 3.439059 1.494028 0.000000 2.818307 4.640697 5.005477 8.158201 5.142793 2.498504 6.469244 7.283312 7.124034 6.889048 0.000000 6.165956 11.064484 2.758707 4.641197 4.908224 6.099360 2.575401 1.416019 3.756836 4.317082 6.915399 0.000000 8.301902 12.486709 3.767809 3.281559 5.222454 7.322880 2.538262 1.418566 3.022714 3.979469 8.685729 2.447341 0.000000 4.142424 4.115446 4.728570 7.557766 4.228589 1.381957 6.083294 7.126508 6.674564 6.613943 1.456701 7.007820 8.480266 0.000000 4.104361 6.405167 2.394549 5.417390 2.460678 1.347638 3.768936 4.814237 4.449374 4.528036 2.811541 4.825927 6.156657 2.337970 0.000000 5.323982 7.594123 1.409942 3.989951 1.244452 2.421488 2.450102 3.728547 3.125511 3.553590 4.319100 4.117874 4.954567 3.698475 1.507912 0.000000 1.820195 6.068849 4.119923 7.447289 4.874152 2.838335 5.600143 6.220594 6.310008 6.016342 1.431025 5.727732 7.625440 2.444376 2.422262 3.810618 0.000000 2.770963 6.838243 2.733082 6.095918 3.719656 2.455437 4.211860 4.889617 4.957279 4.786392 2.460710 4.540143 6.289137 2.790589 1.436803 2.555860 1.389166 0.000000 6.955960 12.295720 4.170265 5.672136 6.303079 7.437725 3.868589 2.452522 4.909951 5.415606 8.052266 1.413537 2.822721 8.269677 6.164653 5.526704 6.800547 5.731906 0.000000 8.900130 13.585637 4.894122 4.627240 6.548692 8.466641 3.842883 2.453584 4.373778 5.149936 9.611382 2.824222 1.411341 9.545670 7.250438 6.172733 8.456879 7.193131 2.442247 0.000000 7.860506 10.835096 4.281596 2.856119 4.485626 6.238486 3.914059 4.772735 2.495811 1.422766 7.649929 5.724758 5.110916 7.279455 5.431883 4.522377 6.926031 5.804795 6.777732 6.267750 0.000000 5.885295 10.319455 2.988713 3.683509 4.392610 5.515145 3.103538 3.511139 2.561767 1.421913 6.359228 3.931681 4.268304 6.387270 4.359246 3.763967 5.298729 4.179298 4.936100 5.206803 2.456159 0.000000 3.182182 4.092963 6.417141 9.570236 6.525870 3.775822 7.887831 8.651481 8.529544 8.219366 1.429071 8.192243 10.060708 2.489280 4.237538 5.743874 2.538380 3.796463 9.250697 10.935504 8.918795 7.614362 0.000000 5.311853 2.781186 5.994350 8.552356 5.081859 2.405142 7.263824 8.394262 7.787407 7.767030 2.493553 8.347249 9.713644 1.432786 3.633543 4.823884 3.763404 4.223230 9.621609 10.824551 8.292015 7.663446 2.855495 0.000000 8.307341 13.504522 5.061634 5.673039 7.015277 8.523211 4.369545 2.839807 5.165365 5.773261 9.337154 2.452551 2.451266 9.459114 7.260380 6.418027 8.102759 6.962209 1.412952 1.414422 7.018721 5.498732 10.577145 10.789789 0.000000 4.576793 2.788592 7.364084 10.338708 7.078247 4.232437 8.794342 9.685088 9.390206 9.137436 2.453865 9.326664 11.082320 2.851503 5.037324 6.492924 3.795413 4.912642 10.439592 12.029625 9.729301 8.676675 1.395867 2.467574 11.744221 0.000000 5.458756 1.816943 7.161184 9.861642 6.437807 3.674228 8.499297 9.549293 9.040497 8.916106 2.824209 9.373405 10.904685 2.434727 4.771919 6.084525 4.251907 5.060859 10.584662 11.957782 9.427893 8.676853 2.437679 1.390101 11.819232 1.427284 0.000000 7.910303 11.082295 5.225469 4.253381 5.544699 6.827863 5.096721 5.838017 3.799636 2.455849 7.895433 6.602050 6.217494 7.681737 6.064597 5.439234 7.172926 6.234282 7.580591 7.247731 1.407844 2.832679 9.039982 8.674864 7.874034 9.865682 9.681209 0.000000 5.966028 10.596044 4.239872 4.845817 5.479654 6.189392 4.507437 4.860982 3.843125 2.453791 6.669433 5.126994 5.541354 6.858875 5.140642 4.838382 5.633595 4.772744 5.989792 6.346604 2.827081 1.410669 7.773082 8.092990 6.550855 8.846783 8.968804 2.451949 0.000000 7.033181 10.967029 5.210053 5.077106 5.976985 6.806916 5.338227 5.875948 4.327174 2.834571 7.437954 6.352840 6.400914 7.486692 5.937598 5.575400 6.583008 5.780501 7.242134 7.283344 2.445531 2.449379 8.494710 8.581482 7.670840 9.441407 9.461363 1.416490 1.414780 0.000000 7.326863 9.987234 2.111895 2.472255 2.489058 4.912258 1.106952 2.183432 2.130093 3.474013 6.797678 3.241449 2.903453 6.215893 4.029284 2.595561 6.100185 4.741194 4.455834 4.215602 4.543680 4.134044 8.219506 7.263515 4.853485 9.003247 8.560900 5.830952 5.521501 6.241115 0.000000 5.140540 10.128303 2.359090 5.087760 4.588886 5.301539 2.785246 2.175033 4.059944 4.466458 5.904783 1.093559 3.437594 6.091627 4.028508 3.610353 4.704709 3.587122 2.179511 3.917662 5.885820 3.916208 7.148344 7.451791 3.443413 8.301608 8.412263 6.675828 5.030845 6.317671 3.454056 0.000000 9.012924 12.731862 4.155625 2.601715 5.172340 7.569185 2.727676 2.181395 2.763952 3.863344 9.159417 3.440752 1.095779 8.810042 6.495368 5.151346 8.191516 6.817702 3.918493 2.176564 4.771139 4.490408 10.565697 9.968993 3.442960 11.512331 11.221567 5.975195 5.748284 6.392791 2.880012 4.343359 0.000000 2.922644 7.922070 2.365586 5.736767 4.004382 3.422308 3.742334 4.152833 4.524790 4.309017 3.459842 3.671101 5.534213 3.879343 2.194527 2.767424 2.173880 1.089995 4.796541 6.333355 5.465422 3.509517 4.705971 5.311551 6.030490 5.907453 6.136563 5.898460 4.164732 5.341547 4.457583 2.736306 6.157199 0.000000 6.682857 12.388691 4.783741 6.690322 6.984799 7.757583 4.747451 3.442103 5.847934 6.233893 8.057889 2.174424 3.918497 8.438712 6.501153 6.091384 6.771800 5.873037 1.095805 3.437278 7.611347 5.572641 9.148728 9.800778 2.178791 10.382153 10.654895 8.311693 6.496435 7.824935 5.342020 2.505007 5.014264 4.929905 0.000000 9.974708 14.590561 5.878136 5.059271 7.375721 9.449574 4.709557 3.442913 5.032310 5.816956 10.673486 3.919684 2.172015 10.566734 8.256901 7.109753 9.529524 8.251500 3.437223 1.095481 6.786415 5.992230 12.008525 11.824464 2.180597 13.090179 12.984659 7.762109 7.070399 7.889240 4.983258 5.013098 2.499140 7.397695 4.346104 0.000000 8.725947 11.123264 4.753456 2.525045 4.523043 6.586023 4.181038 5.146571 2.661343 2.169069 8.258614 6.268642 5.324737 7.716255 5.906763 4.844655 7.646642 6.489304 7.334067 6.546043 1.094985 3.438990 9.551235 8.619627 7.459632 10.262180 9.821456 2.186376 3.921802 3.446737 4.572116 6.503132 4.775987 6.235859 8.243698 6.961298 0.000000 5.318456 10.241279 2.491118 4.015438 4.393869 5.353979 2.765909 2.865565 2.798679 2.185290 6.041817 2.980153 3.816457 6.188920 4.073337 3.554257 4.849221 3.692417 3.978178 4.635964 3.449134 1.093379 7.305279 7.545871 4.708333 8.448750 8.532016 3.925928 2.172756 3.438580 3.861489 2.892969 4.289692 2.833137 4.540165 5.537988 4.342011 0.000000 2.744584 4.950771 6.895342 10.150196 7.304614 4.672995 8.378746 8.994295 9.042063 8.642575 2.184102 8.396307 10.403107 3.480155 4.911168 6.408239 2.796685 4.176651 9.341669 11.175577 9.383192 7.877544 1.093880 3.949372 10.701237 2.162222 3.433859 9.410917 7.927191 8.715348 8.808683 7.332298 10.986695 4.916358 9.128905 12.258661 10.103419 7.507477 0.000000 6.269750 2.956645 6.158701 8.364843 4.845159 2.594684 7.285921 8.524701 7.741216 7.841407 3.473173 8.634776 9.774660 2.171606 3.938465 4.859505 4.614912 4.823470 9.955095 10.954943 8.279757 7.934414 3.947799 1.092524 11.042599 3.470932 2.184555 8.758539 8.449051 8.840480 7.144424 7.821758 9.924403 5.882436 10.229720 11.910066 8.469685 7.889758 5.041672 0.000000 9.018382 14.454913 6.124433 6.689501 8.102182 9.538608 5.465009 3.935335 6.224673 6.777566 10.230259 3.445630 3.444202 10.426310 8.271439 7.485247 8.964465 7.890278 2.180976 2.182220 7.986757 6.438366 11.422186 11.766766 1.095528 12.619649 12.755934 8.779415 7.393224 8.516353 5.925972 4.349259 4.347875 6.931881 2.513473 2.515807 8.438312 5.644541 11.480017 12.052184 0.000000 5.193395 2.898305 8.420375 11.417953 8.170787 5.325167 9.862014 10.715915 10.456744 10.159269 3.450967 10.300674 12.119899 3.944755 6.114686 7.579619 4.701656 5.904727 11.367538 13.034287 10.727506 9.646483 2.170385 3.445304 12.696203 1.093588 2.186543 10.793622 9.737421 10.313740 10.085743 9.256985 12.573904 6.857816 11.248417 14.102786 11.280637 9.414830 2.505004 4.362659 13.541954 0.000000 8.810270 11.546540 6.221138 4.915543 6.281245 7.558918 6.050261 6.842112 4.668557 3.447993 8.662542 7.666702 7.134223 8.383822 6.922254 6.310912 8.045939 7.169665 8.636527 8.167361 2.173306 3.927886 9.752970 9.266461 8.867047 10.491072 10.250093 1.095218 3.444367 2.181529 6.696906 7.756995 6.786221 6.910568 9.386699 8.603688 2.523408 5.021143 10.150474 9.287537 9.757231 11.391339 0.000000 5.466158 10.719433 4.711927 5.806677 6.186096 6.522181 5.155937 5.315924 4.731657 3.445767 6.597677 5.299190 6.061948 7.016828 5.446347 5.380980 5.467704 4.792481 6.021664 6.700817 3.922349 2.174294 7.584911 8.292648 6.685665 8.744811 9.040580 3.444171 1.095343 2.179228 6.216448 5.101973 6.425189 4.108476 6.355843 7.464807 5.017028 2.499966 7.588743 8.776325 7.439452 9.568135 4.348948 0.000000 7.375473 11.352220 6.199502 6.148287 6.950727 7.527581 6.409937 6.899936 5.422867 3.930384 7.914121 7.284181 7.416412 8.067153 6.726163 6.520023 7.097351 6.462051 8.105166 8.223121 3.437945 3.441188 8.843199 9.113403 8.545112 9.776527 9.881767 2.181705 2.179996 1.095816 7.324345 7.206139 7.430603 6.055750 8.612871 8.805930 4.354885 4.341837 8.983754 9.426709 9.334162 10.575798 2.512757 2.509543 0.000000 C24H15Cl2NO3 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 0 0 0 421.1676999999997 AuxInfo=1/0/N:30,25,28,29,19,20,21,22,12,13,26,23,24,18,10,8,27,11,17,14,15,9,7,16,2,1,6,4,5,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,27.2,28.1,29.1/rA:45ClClOO1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s4s7;s9;;s8;s8;s6s11;s6;s3s5s15;s1s11;s15s17;s12;s13;s10;s10;s11;s14;s19s20;s23;s2s24s26;s21;s22;s28s29;s7;s12;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2134854 0.0660674 0.0628461 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= 23871 NPrTT= 121951 LenC2= 18687 LenP2D= 56460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.94D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 322 322 322 322 322 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2121.90202210957 -2121.37351719338 0.528504916183 -2121.95004748187 -0.576530288481 -2122.23873729046 -0.288689808593 -2122.33987273026 -0.101135439802 -2122.36566330623 -0.025790575970 -2122.36902261782 -0.003359311594 -2122.37021287813 -0.001190260310 -2122.37033695414 -0.000124076005 -2122.37035639155 -0.000019437415 -2122.37045523143 -0.000098839877 -2122.37046997109 -0.000014739662 -2122.37045818922 0.000011781876 -2122.37047232822 -0.000014139006 -2122.37047280613 -0.000000477910 -2122.37047281055 -0.000000004417 -2122.37047281128 -0.000000000731 -2122.37047281129 -0.000000000009 -2122.37047281136 -0.000000000067 -2122.37047281 19 2.113908072000e+03 -1.080459131394e+04 3.658936688993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382504 IEndB= 382504 NGot= 939524096 MDV= 939278295 LenX= 939278295 LenY= 939158138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 9.31D+02 1.65D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 2.10D+02 3.30D+00. 135 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 1.13D+00 1.41D-01. 135 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 1.11D-03 5.59D-03. 119 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 3.59D-07 3.98D-05. 27 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 5.53D-11 6.03D-07. 3 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 1.32D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 689 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.580 20.854 258.443 12.750 -41.674 254.351 714.264 23.615 504.146 59.885 -173.440 571.244 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9289S 2018-03-21T23:17:44.000+01:00 -100.73544 -100.72183 -18.82799 -18.77939 -18.76946 -14.03185 -10.04875 -10.00753 -10.00447 -9.99471 -9.98734 -9.98595 -9.98253 -9.96607 -9.95215 -9.95100 -9.94838 -9.94256 -9.93475 -9.93299 -9.92751 -9.92662 -9.92367 -9.92249 -9.92215 -9.91688 -9.91628 -9.91586 -9.91531 -9.91424 -9.21439 -9.20080 -7.04015 -7.02668 -7.02654 -7.02594 -7.01289 -7.01230 -1.02917 -0.96663 -0.95237 -0.90688 -0.83439 -0.82766 -0.79519 -0.79121 -0.78264 -0.74932 -0.73161 -0.71814 -0.70454 -0.70210 -0.69214 -0.68484 -0.66281 -0.63288 -0.60239 -0.59098 -0.57773 -0.56466 -0.56189 -0.54848 -0.53793 -0.51367 -0.50742 -0.50204 -0.49316 -0.47616 -0.46311 -0.45021 -0.44316 -0.43744 -0.42950 -0.42376 -0.42272 -0.41982 -0.41542 -0.40950 -0.40530 -0.40314 -0.39954 -0.39283 -0.38874 -0.38594 -0.38265 -0.37697 -0.36239 -0.35961 -0.35723 -0.35543 -0.33922 -0.33774 -0.33378 -0.32729 -0.32290 -0.31610 -0.31416 -0.30896 -0.30608 -0.30032 -0.28623 -0.28492 -0.28056 -0.25625 -0.24729 -0.24651 -0.24308 -0.23768 -0.23735 -0.23617 -0.23432 -0.21238 -0.12913 -0.10801 -0.09849 -0.05814 -0.05342 -0.04973 -0.04721 -0.04517 -0.03631 -0.03187 -0.02292 0.02544 0.04022 0.06932 0.08351 0.08779 0.08943 0.09400 0.09660 0.10679 0.10987 0.12243 0.12426 0.12568 0.12835 0.13386 0.13557 0.13992 0.14603 0.15105 0.15446 0.15571 0.15710 0.16620 0.17688 0.18363 0.18830 0.19137 0.19524 0.20409 0.20709 0.21059 0.21225 0.22015 0.22365 0.22975 0.24085 0.24181 0.24523 0.25474 0.25866 0.26254 0.26514 0.26953 0.27860 0.27938 0.28191 0.28992 0.29695 0.29905 0.30171 0.30593 0.31228 0.31334 0.32187 0.32460 0.32548 0.33001 0.33274 0.33650 0.33951 0.34351 0.34662 0.35098 0.35498 0.35866 0.36064 0.36536 0.36636 0.37295 0.37694 0.37905 0.38387 0.38621 0.39030 0.39521 0.39547 0.40145 0.40314 0.40882 0.41226 0.41467 0.42003 0.42047 0.42788 0.43251 0.43925 0.44822 0.45484 0.46152 0.46861 0.47158 0.47614 0.48857 0.49209 0.49567 0.50434 0.50806 0.51185 0.52046 0.53008 0.54476 0.54707 0.55794 0.56924 0.57514 0.59198 0.60029 0.60230 0.60591 0.60702 0.61231 0.61910 0.62295 0.62794 0.63601 0.64705 0.65310 0.65625 0.66393 0.67676 0.68109 0.68336 0.69232 0.69460 0.70437 0.71695 0.72301 0.74556 0.75176 0.75997 0.76814 0.77157 0.79393 0.80596 0.81431 0.82294 0.83806 0.84549 0.87792 0.88929 0.90343 0.90616 0.90980 0.91609 0.92538 0.93938 0.95096 0.95486 0.96593 0.97260 0.97659 0.98287 0.99303 1.01303 1.02350 1.03569 1.04593 1.06495 1.08059 1.08346 1.09304 1.11536 1.12486 1.13194 1.13982 1.14828 1.18101 1.18580 1.19779 1.21096 1.24262 1.28211 1.29454 1.31151 1.34888 1.35462 1.37284 1.41011 1.42240 1.47321 1.48706 1.52008 1.68945 1.71758 1.81597 5.84870 5.85718 5.88246 5.88833 5.89270 5.90571 8.79405 8.83869 22.22609 22.28745 22.37017 22.41904 22.45017 22.49994 22.53149 22.53872 22.54165 22.54974 22.56576 22.58395 22.60394 22.61486 22.63582 22.64593 22.66544 22.67072 22.67486 22.68030 22.72513 22.74807 22.76606 22.77317 31.53322 41.51688 41.54619 41.55351 217.69696 217.74890 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 43 44 45 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.028498 -0.027717 -0.322027 -0.200525 -0.173753 0.032321 -0.222654 0.382880 0.111546 0.291705 0.488795 -0.416269 -0.392093 -0.096153 -0.087739 0.231308 -0.195922 -0.227531 -0.219620 -0.223084 -0.357153 -0.316773 -0.343271 -0.270758 -0.243152 -0.220681 -0.112574 -0.228446 -0.246604 -0.223806 0.289014 0.260125 0.269546 0.279066 0.228765 0.231398 0.274994 0.257903 0.263846 0.302279 0.232061 0.264528 0.236222 0.233638 0.234867 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 26 27 28 29 30 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.028498 -0.027717 -0.322027 -0.200525 -0.173753 0.032321 0.066359 0.382880 0.111546 0.291705 0.488795 -0.156144 -0.122548 -0.096153 -0.087739 0.231308 -0.195922 0.051535 0.009145 0.008313 -0.082159 -0.058871 -0.079425 0.031520 -0.011091 0.043847 -0.112574 0.007776 -0.012966 0.011061 0.00000 1.91295628e-01 -1.05811775e+00 2.11232094e+00 4.10580042e+02 2.08542839e+01 2.58443105e+02 1.27504513e+01 -4.16737574e+01 2.54350628e+02 -10.8565 -9.5422 -5.1563 -3.5259 -0.0022 -0.0017 -0.0015 12.6880 16.9339 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.5406 12.3210 16.7264 22.9706 34.2800 40.1238 47.7159 74.9558 85.4648 100.6302 106.7197 130.6845 148.2562 157.8757 170.0269 202.4891 212.7000 241.1388 252.6260 259.8013 269.9086 289.0143 319.9126 345.0118 373.7421 390.6954 398.8256 401.3963 418.6907 429.2954 437.4474 466.4010 493.3789 528.0093 550.6454 570.8697 594.2252 598.3037 612.2202 613.0128 616.3669 626.6661 637.1687 680.0476 687.7348 695.3362 704.2537 719.7295 741.2662 760.8193 768.1210 773.7297 788.0174 819.9940 834.2149 854.6937 860.2320 872.0271 891.7305 892.8261 901.3348 933.6278 942.3310 945.8136 969.5679 971.0628 984.9543 986.4426 989.5165 989.9684 1000.1513 1006.3826 1012.9617 1029.1415 1040.9787 1054.2906 1068.8450 1087.6578 1089.2198 1133.5881 1170.8153 1174.6134 1175.6079 1189.4748 1193.3481 1195.8595 1226.2521 1238.4016 1244.6471 1257.3631 1271.8050 1304.7349 1322.9062 1324.4004 1337.4405 1374.5466 1381.3818 1386.6872 1395.3222 1423.4592 1435.3982 1435.6849 1477.5929 1478.6860 1481.9553 1531.3040 1567.4235 1572.0633 1590.6277 1593.0506 1607.5597 1609.1529 1613.7990 1653.7366 3019.1762 3127.4577 3131.1421 3135.5647 3142.9858 3147.7643 3155.4386 3157.7592 3161.2858 3166.6713 3172.0857 3175.5737 3179.2926 3186.3917 3207.7862 10.1036 6.1207 4.4142 7.5709 6.7850 6.7895 4.5141 11.1645 5.9599 9.4589 7.9726 7.2668 7.4461 7.0700 5.8344 8.1244 6.8945 6.9739 7.1413 5.7842 8.5967 7.6467 11.9528 9.9667 11.9620 6.5190 2.8412 2.8908 4.9230 3.5761 4.6017 4.1174 6.3212 5.7454 6.3817 5.5824 8.1188 5.8475 6.5514 6.6679 6.4814 5.1575 6.3643 7.0862 5.1001 1.7315 2.5959 2.1186 5.7872 5.9550 1.9899 2.9240 2.7791 7.5113 1.6876 1.2589 1.2445 3.6498 2.1356 2.6914 1.4971 1.6348 2.0538 2.6503 1.3296 6.8524 1.4547 1.4579 6.0601 4.4034 1.3474 1.3567 4.1224 2.1698 2.3243 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