Gaussian 09 GINC-KIMIK2079 CBGUSER 000253559 EM64L-G09RevD.01 12-Feb-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 331.11469999999974 0 1 AuxInfo=1/0/N:8,9,20,21,22,23,16,17,18,19,12,13,7,10,11,14,15,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:41ClClNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s3;s4;;;s5s10;s6s11;s1s10;s2s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8353.inp" -scrdir="/scratch/" chk=000253559.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 14 15 5 7 8 6 7 9 12 13 24 25 26 27 28 29 30 31 12 14 16 13 15 17 32 33 18 19 20 34 21 35 22 36 23 37 22 38 23 39 40 41 1.7311 1.728 1.3553 1.4961 1.4959 1.3564 1.5042 1.4907 1.3072 1.307 1.1147 1.1204 1.104 1.1018 1.1031 1.1083 1.1039 1.1009 1.4731 1.4057 1.4078 1.4745 1.4053 1.4059 1.1022 1.0979 1.3961 1.3956 1.396 1.0928 1.3969 1.0914 1.3973 1.0899 1.398 1.0899 1.3993 1.0895 1.3991 1.0894 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|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 5 5 7 6 6 7 3 4 3 3 3 4 4 24 3 3 3 26 26 27 4 4 4 29 29 30 12 12 14 13 13 15 5 5 10 6 6 11 1 1 10 2 2 11 10 10 20 11 11 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 7 8 8 7 9 9 12 13 4 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 16 16 15 17 17 10 32 32 11 33 33 10 18 18 11 19 19 20 34 34 21 35 35 22 36 36 23 37 37 22 38 38 23 39 39 20 40 40 21 41 41 122.9266 111.1818 113.6316 111.4699 121.0235 114.9259 123.7369 123.0759 111.8767 108.7003 106.7574 110.9036 111.1667 107.2289 110.2448 108.2331 112.7589 108.1576 108.492 108.8466 109.4441 109.6055 113.7274 106.4613 108.7267 108.6167 120.8443 121.5717 117.5811 120.3832 121.6585 117.9542 118.5825 125.6855 115.7265 117.966 126.6511 115.3827 120.127 117.6093 122.2627 119.6673 118.2364 122.0947 120.7713 119.0756 120.1521 120.5269 119.1838 120.2888 119.0255 120.3843 120.5901 118.9536 120.4047 120.6415 120.4112 119.7183 119.8704 120.4095 119.7289 119.8616 119.9477 119.871 120.1813 120.0601 119.8011 120.1387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 5 5 8 8 8 5 5 5 7 7 7 7 9 6 6 6 9 9 9 6 6 6 7 7 7 3 3 4 4 14 14 16 16 12 12 16 16 12 12 14 14 15 15 17 17 13 13 17 17 13 13 15 15 1 1 10 10 2 2 11 11 10 10 34 34 11 11 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 7 7 7 7 7 7 9 9 9 9 9 9 12 12 13 13 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 12 12 4 24 25 4 24 25 26 27 28 26 27 28 13 13 3 24 25 3 24 25 29 30 31 29 30 31 10 32 11 33 5 32 5 32 1 18 1 18 20 34 20 34 6 33 6 33 2 19 2 19 21 35 21 35 22 36 22 36 23 37 23 37 22 38 22 38 23 39 23 39 20 40 20 40 21 41 21 41 18 40 18 40 19 41 19 41 -14.9128 -154.6524 -68.4261 54.3818 169.7533 70.4448 -166.7473 -51.3758 -34.9577 -153.0704 86.4635 -178.6513 63.2361 -57.23 -159.9935 -20.0861 -104.8727 133.5804 14.3788 112.6148 -8.932 -128.1336 178.5692 62.1623 -59.6227 -42.7991 -159.206 79.009 -170.8403 10.0537 -172.929 6.9212 156.9993 -23.8068 -23.6347 155.5592 -1.1836 179.1878 179.4258 -0.2028 -179.2246 1.1357 0.1612 -179.4784 -143.1167 37.0163 37.638 -142.2289 1.5146 -178.9415 -179.2127 0.3312 178.9567 -1.3084 -0.3062 179.4287 -179.5776 0.2577 0.0598 179.8952 179.4555 -0.4158 -0.0947 -179.966 0.0197 -179.9192 179.6555 -0.2835 0.0514 -179.9735 -179.6805 0.2946 0.1285 -179.9851 -179.7065 0.1798 -0.1716 179.926 179.6994 -0.2031 -0.1683 179.9457 179.7705 -0.1155 0.1936 -179.9043 -179.7815 0.1206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83156 LenC2= 13015 LenP2D= 39527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.26D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00206 0.00400 0.00581 0.00667 0.00739 0.00841 0.01089 0.01720 0.01729 0.01897 0.02018 0.02031 0.02062 0.02069 0.02080 0.02094 0.02104 0.02108 0.02110 0.02116 0.02118 0.02120 0.02123 0.02126 0.02132 0.02133 0.02252 0.02494 0.03079 0.03430 0.04826 0.06203 0.06591 0.07049 0.07075 0.07200 0.07421 0.10268 0.13260 0.15672 0.15770 0.15929 0.15992 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16031 0.16080 0.16106 0.16192 0.16297 0.20694 0.21984 0.21994 0.22093 0.22202 0.22463 0.22665 0.22729 0.23388 0.24338 0.24487 0.24927 0.24989 0.25044 0.25274 0.25910 0.26805 0.27763 0.31450 0.31667 0.32112 0.32545 0.32666 0.32845 0.32970 0.33189 0.33263 0.33304 0.33347 0.33408 0.33532 0.33635 0.33869 0.34507 0.34659 0.34781 0.34827 0.34873 0.34893 0.34923 0.34953 0.35214 0.35401 0.37567 0.38290 0.41440 0.41579 0.41722 0.42203 0.44892 0.45011 0.45347 0.45882 0.45979 0.46050 0.46290 0.49594 0.58846 0.60838 0.68189 0.70230 RFO step: Lambda=-5.32406820D-08. 1 2 3 0.00238826 0.00000171 0.00000000 0.00000105 0.00000093 0.00000093 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 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 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 3.48591 3.47704 2.58865 2.79870 2.78347 2.59254 2.78121 2.78348 2.50375 2.50580 2.08538 2.08315 2.07908 2.08665 2.09214 2.07929 2.09691 2.09235 2.77119 2.68594 2.70086 2.77345 2.68634 2.70095 2.07738 2.07677 2.65721 2.65834 2.65640 2.06802 2.65651 2.06820 2.67006 2.06673 2.66944 2.06673 2.67837 2.06992 2.67795 2.07000 2.06899 2.06907 2.18669 2.00338 2.06467 1.98284 2.14135 2.13904 2.13529 2.10362 2.03123 1.90358 1.85804 1.90156 1.86021 1.90565 1.88394 1.91633 1.95478 1.91413 1.90756 1.88703 1.91080 1.95928 1.92024 1.89463 1.88647 1.89081 2.12911 2.12557 2.02851 2.13078 2.12339 2.02902 2.09171 2.16443 2.02704 2.08663 2.15713 2.03941 2.09320 2.03930 2.15067 2.09483 2.04013 2.14822 2.12231 2.04328 2.11760 2.12343 2.04477 2.11499 2.07714 2.09472 2.11132 2.07912 2.09318 2.11088 2.10033 2.09000 2.09285 2.09926 2.09088 2.09304 2.08740 2.08843 2.10735 2.08731 2.08874 2.10713 -0.07765 -2.95952 -1.50438 0.65477 2.70883 1.36923 -2.75481 -0.70075 -0.46151 -2.54740 1.63916 2.92046 0.83457 -1.26205 2.97302 0.03998 -1.38249 2.74051 0.68631 1.55087 -0.60932 -2.66352 -3.03300 1.14481 -0.96223 0.33562 -1.76975 2.40639 -3.08340 0.05453 3.10785 -0.04037 -3.06098 0.08400 0.07852 -3.05969 0.00922 -3.13961 -3.13039 0.00396 -3.13978 0.00219 -0.00017 -3.14138 3.11670 -0.01870 -0.02406 3.12372 0.00217 -3.13836 -3.14020 0.00245 3.13743 -0.00708 -0.00339 3.13529 3.13090 -0.00821 -0.00366 3.14042 -3.14087 0.00087 -0.00031 3.14143 -0.00383 -3.14155 3.13737 -0.00036 0.00221 3.14142 -3.13635 0.00287 -0.00053 3.14119 3.13856 -0.00291 -0.00102 -3.14104 3.14042 0.00040 0.00417 -3.13755 -3.14130 0.00017 0.00009 3.14009 -3.13912 0.00088 -0.00002 -0.00001 -0.00008 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00007 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00002 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00005 0.00004 0.00008 -0.00002 0.00005 -0.00003 -0.00008 0.00005 0.00003 -0.00003 -0.00002 -0.00003 0.00000 0.00005 0.00004 0.00002 -0.00002 -0.00003 -0.00001 0.00005 0.00000 -0.00001 -0.00004 0.00005 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 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0.00020 0.00019 0.00173 0.00182 0.00172 0.00092 0.00101 0.00092 0.00059 0.00024 -0.00069 -0.00060 -0.00060 -0.00034 -0.00024 -0.00024 0.00028 0.00031 0.00038 -0.00012 -0.00009 -0.00002 0.00028 -0.00035 0.00005 0.00010 -0.00089 -0.00031 -0.00096 -0.00038 -0.00002 -0.00008 0.00005 -0.00001 0.00006 0.00000 -0.00001 -0.00007 0.00012 0.00007 0.00022 0.00017 0.00003 0.00009 -0.00006 0.00000 -0.00008 -0.00008 0.00002 0.00001 -0.00003 -0.00003 0.00003 0.00004 0.00005 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00007 0.00007 -0.00003 0.00002 -0.00002 0.00003 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00004 -0.00011 -0.00006 -0.00014 0.00002 0.00003 -0.00007 -0.00005 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00004 -0.00004 -0.00002 0.00000 0.00000 0.00005 0.00004 -0.00005 0.00009 0.00002 -0.00003 0.00004 0.00000 0.00002 0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00005 0.00020 0.00004 0.00012 0.00001 -0.00001 0.00002 0.00026 -0.00003 -0.00007 0.00008 0.00002 -0.00002 0.00002 -0.00016 0.00008 -0.00003 -0.00005 0.00012 0.00006 -0.00003 -0.00009 -0.00003 0.00003 0.00014 -0.00002 -0.00012 0.00005 0.00007 -0.00005 0.00001 0.00004 0.00005 0.00002 -0.00007 0.00003 0.00001 -0.00004 0.00002 0.00010 -0.00012 0.00003 0.00006 -0.00009 0.00001 -0.00003 0.00002 0.00004 -0.00006 0.00002 0.00008 -0.00004 -0.00004 0.00007 -0.00006 -0.00001 -0.00004 0.00002 0.00003 -0.00005 0.00001 0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00087 -0.00063 -0.00068 -0.00065 0.00029 0.00024 0.00027 0.00184 0.00196 0.00186 0.00104 0.00116 0.00106 0.00088 0.00024 -0.00084 -0.00074 -0.00076 -0.00020 -0.00010 -0.00012 -0.00005 -0.00001 0.00009 -0.00076 -0.00072 -0.00062 0.00005 -0.00035 -0.00059 0.00024 -0.00105 -0.00068 -0.00111 -0.00073 -0.00004 -0.00005 0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00009 0.00079 0.00002 0.00086 0.00009 0.00003 0.00009 -0.00004 0.00002 -0.00006 -0.00008 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00004 0.00005 -0.00003 -0.00002 0.00004 0.00002 0.00009 0.00007 -0.00003 0.00003 -0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00003 0.00003 -0.00003 -0.00003 3.48580 3.47698 2.58851 2.79872 2.78350 2.59247 2.78116 2.78348 2.50374 2.50578 2.08536 2.08313 2.07906 2.08669 2.09210 2.07927 2.09690 2.09235 2.77124 2.68598 2.70082 2.77354 2.68637 2.70092 2.07742 2.07677 2.65722 2.65836 2.65644 2.06802 2.65653 2.06820 2.67005 2.06675 2.66942 2.06676 2.67838 2.06992 2.67798 2.07000 2.06900 2.06907 2.18664 2.00359 2.06471 1.98296 2.14137 2.13903 2.13531 2.10389 2.03120 1.90351 1.85813 1.90158 1.86020 1.90567 1.88377 1.91640 1.95475 1.91407 1.90767 1.88709 1.91077 1.95918 1.92021 1.89466 1.88662 1.89080 2.12899 2.12561 2.02858 2.13073 2.12341 2.02905 2.09176 2.16445 2.02697 2.08667 2.15714 2.03937 2.09322 2.03940 2.15054 2.09486 2.04020 2.14813 2.12232 2.04325 2.11761 2.12346 2.04471 2.11501 2.07722 2.09469 2.11127 2.07919 2.09312 2.11087 2.10028 2.09002 2.09288 2.09922 2.09089 2.09308 2.08741 2.08839 2.10739 2.08731 2.08871 2.10717 -0.07764 -2.96040 -1.50501 0.65408 2.70818 1.36952 -2.75457 -0.70047 -0.45967 -2.54544 1.64102 2.92150 0.83573 -1.26099 2.97390 0.04022 -1.38332 2.73977 0.68555 1.55068 -0.60942 -2.66364 -3.03305 1.14480 -0.96214 0.33486 -1.77047 2.40577 -3.08335 0.05417 3.10726 -0.04014 -3.06203 0.08332 0.07742 -3.06042 0.00919 -3.13966 -3.13037 0.00397 -3.13977 0.00215 -0.00021 -3.14147 3.11750 -0.01868 -0.02320 3.12381 0.00220 -3.13826 -3.14024 0.00248 3.13736 -0.00716 -0.00338 3.13528 3.13092 -0.00819 -0.00362 3.14044 -3.14083 0.00091 -0.00033 3.14141 -0.00379 -3.14153 3.13746 -0.00028 0.00219 3.14145 -3.13636 0.00291 -0.00056 3.14120 3.13853 -0.00290 -0.00102 -3.14104 3.14041 0.00039 0.00417 -3.13759 -3.14128 0.00014 0.00011 3.14012 -3.13915 0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000011 0.008528 0.002388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.176974e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 14 15 5 7 8 6 7 9 12 13 24 25 26 27 28 29 30 31 12 14 16 13 15 17 32 33 18 19 20 34 21 35 22 36 23 37 22 38 23 39 40 41 1.8447 1.84 1.3699 1.481 1.4729 1.3719 1.4718 1.473 1.3249 1.326 1.1035 1.1024 1.1002 1.1042 1.1071 1.1003 1.1096 1.1072 1.4665 1.4213 1.4292 1.4676 1.4216 1.4293 1.0993 1.099 1.4061 1.4067 1.4057 1.0944 1.4058 1.0944 1.4129 1.0937 1.4126 1.0937 1.4173 1.0954 1.4171 1.0954 1.0949 1.0949 -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 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 5 5 7 6 6 7 3 4 3 3 3 4 4 24 3 3 3 26 26 27 4 4 4 29 29 30 12 12 14 13 13 15 5 5 10 6 6 11 1 1 10 2 2 11 10 10 20 11 11 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 7 8 8 7 9 9 12 13 4 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 16 16 15 17 17 10 32 32 11 33 33 10 18 18 11 19 19 20 34 34 21 35 35 22 36 36 23 37 37 22 38 38 23 39 39 20 40 40 21 41 41 125.2878 114.7854 118.2969 113.6085 122.6905 122.5578 122.3428 120.5288 116.3808 109.0673 106.4581 108.9511 106.5824 109.1859 107.9416 109.7975 112.0007 109.6714 109.2949 108.119 109.4806 112.2582 110.0216 108.5543 108.087 108.3357 121.9891 121.7859 116.2249 122.0845 121.6615 116.2541 119.8463 124.0127 116.1407 119.5553 123.5943 116.8494 119.9315 116.8432 123.2241 120.0248 116.8911 123.0841 121.5994 117.0713 121.3293 121.6634 117.1566 121.1798 119.0115 120.0188 120.9695 119.1249 119.9306 120.9446 120.34 119.7483 119.9114 120.279 119.7984 119.9225 119.5994 119.6581 120.7425 119.5943 119.6759 120.7297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 5 5 5 8 8 8 5 5 5 7 7 7 7 9 6 6 6 9 9 9 6 6 6 7 7 7 3 3 4 4 14 14 16 16 12 12 16 16 12 12 14 14 15 15 17 17 13 13 17 17 13 13 15 15 1 1 10 10 2 2 11 11 10 10 34 34 11 11 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 7 7 7 7 7 7 9 9 9 9 9 9 12 12 13 13 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 12 12 4 24 25 4 24 25 26 27 28 26 27 28 13 13 3 24 25 3 24 25 29 30 31 29 30 31 10 32 11 33 5 32 5 32 1 18 1 18 20 34 20 34 6 33 6 33 2 19 2 19 21 35 21 35 22 36 22 36 23 37 23 37 22 38 22 38 23 39 23 39 20 40 20 40 21 41 21 41 18 40 18 40 19 41 19 -4.4487 -169.5682 -86.1946 37.5154 155.2047 78.4509 -157.8391 -40.1499 -26.4425 -145.955 93.917 167.3301 47.8175 -72.3104 170.3416 2.2905 -79.2106 157.0195 39.3225 88.8584 -34.9115 -152.6085 -173.778 65.593 -55.1319 19.2298 -101.3993 137.8758 -176.6658 3.1243 178.0665 -2.3131 -175.381 4.8128 4.499 -175.3072 0.5285 -179.8865 -179.3579 0.2272 -179.8964 0.1255 -0.0098 -179.9879 178.574 -1.0715 -1.3786 178.9759 0.1246 -179.8145 -179.9204 0.1405 179.7613 -0.4058 -0.1939 179.639 179.3874 -0.4704 -0.2096 179.9327 -179.9585 0.0498 -0.0177 179.9907 -0.2193 -179.9977 179.7579 -0.0205 0.1268 179.9904 -179.6994 0.1642 -0.0302 179.977 179.8261 -0.1666 -0.0586 -179.9686 179.933 0.023 0.239 -179.7683 -179.983 0.0097 0.005 179.914 -179.8584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.11469999999974 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1.107111 4.240410 5.257767 4.220116 4.127844 3.680998 6.512250 5.419838 5.475765 4.100986 7.679014 6.308033 6.805123 5.198225 7.805858 6.212361 3.955560 3.095681 1.800306 1.790346 0.000000 3.506795 6.085126 3.500780 2.112167 3.633704 3.383977 2.666806 4.742247 1.100311 4.127033 5.375374 3.052762 3.910529 4.361810 6.289026 5.409664 6.201362 5.703117 7.669821 6.540381 7.591851 6.672033 8.243687 2.353209 3.594829 5.484531 5.257490 4.795996 0.000000 4.516783 4.748681 3.640720 2.153851 3.766200 2.889120 3.210563 4.482923 1.109634 4.512096 4.358927 3.546267 2.962295 4.943969 5.085529 5.527032 5.376972 6.170014 6.469164 6.642911 6.696680 6.928669 7.171461 3.477273 4.118877 5.203533 5.175793 4.139681 1.794154 0.000000 5.125823 4.530507 4.428887 2.124215 4.901858 2.786700 3.395046 5.318224 1.107224 5.749242 4.155501 4.628979 2.770658 6.027540 4.864782 6.929612 5.196107 7.319152 6.249586 8.079301 6.507250 8.257663 6.963100 3.490656 4.021831 6.232386 5.703594 5.060525 1.786923 1.797286 0.000000 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2.713204 9.180988 3.405602 8.704286 1.094444 10.496188 3.917842 10.072090 2.183362 10.901496 3.447560 5.279463 3.767043 5.009065 3.681138 3.484792 5.880916 5.287397 5.135630 6.713991 3.798590 8.147951 0.000000 2.872580 11.252672 7.054662 7.756710 5.857583 8.985400 7.433682 8.242997 6.981593 3.467913 10.942645 4.696045 9.555379 2.170721 11.744839 3.918871 11.703397 1.093667 13.092091 3.445180 13.050751 2.186970 13.702752 6.823048 8.442130 8.126030 9.093892 8.620669 6.153054 6.713105 7.728888 4.792356 9.170901 5.012889 11.290838 0.000000 11.642523 2.869613 8.688381 7.039310 9.547821 5.857508 8.230770 8.246226 7.320306 11.219739 3.466839 10.099764 4.697962 11.954714 2.170315 11.814890 3.917109 13.118962 1.093668 12.984579 3.444513 13.604972 2.186412 9.102725 8.170997 9.057414 8.308128 7.273402 8.412094 7.136872 6.914014 9.925401 4.808363 11.440689 5.011256 13.733782 0.000000 5.734116 11.651466 6.269981 8.075068 4.937003 8.934421 7.415695 6.790320 7.942174 3.461412 10.738342 4.697419 9.649720 3.890305 11.656408 2.168830 11.122781 3.439032 12.784469 1.095356 12.290665 2.181047 13.081156 7.281014 8.241254 6.120704 7.696644 7.213692 7.504356 7.487931 8.991047 5.618132 9.626691 2.518276 10.599310 4.353933 13.521629 0.000000 11.551435 5.731663 7.076744 6.271729 8.267685 4.927559 6.779692 6.189834 7.352044 10.517361 3.462430 9.206439 4.697726 11.588023 3.892526 10.940573 2.169461 12.864520 3.438625 12.273460 1.095399 13.182203 2.181003 7.789784 6.214082 6.946924 5.731696 5.507200 8.301922 7.516731 7.340038 9.197714 5.627012 10.288995 2.516789 13.681246 4.353356 12.696463 0.000000 4.952562 12.327007 7.560083 8.865245 6.203581 9.935938 8.368398 8.433383 8.355828 3.965393 11.815299 5.431819 10.558968 3.421877 12.646924 3.443961 12.422666 2.173953 13.896854 2.189533 13.687185 1.094865 14.386284 7.968700 9.319604 7.995699 9.346481 8.831913 7.702048 7.930334 9.268995 5.993508 10.313551 4.361210 11.966355 2.517520 14.562144 2.523231 14.221305 0.000000 12.655223 4.949489 8.776633 7.553185 9.827821 6.198373 8.422164 8.017249 8.275735 11.858105 3.965462 10.629529 5.433097 12.801748 3.423352 12.325183 3.443264 14.027644 2.173882 13.584350 2.189228 14.395226 1.094903 9.403248 8.070236 8.773721 7.798794 7.134058 9.338202 8.254335 8.045136 10.562710 6.007429 11.764776 4.359507 14.766759 2.517097 14.027729 2.523024 15.395395 0.000000 0.4344581 0.0760892 0.0710799 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 266 266 266 267 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83156 LenC2= 13031 LenP2D= 39474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.57D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 263 263 263 264 266 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1795.89246972211 -1795.94271939926 -0.050249677157 -1796.16464530791 -0.221925908650 -1795.51219149856 0.652453809357 -1796.20013502664 -0.687943528082 -1796.27423205637 -0.074097029733 -1796.27564172647 -0.001409670100 -1796.27568897305 -0.000047246575 -1796.27574433440 -0.000055361348 -1796.27575221527 -0.000007880876 -1796.27589987970 -0.000147664429 -1796.27590310437 -0.000003224670 -1796.27590036097 0.000002743403 -1796.27590398446 -0.000003623489 -1796.27590412915 -0.000000144687 -1796.27590413175 -0.000000002602 -1796.27590413197 -0.000000000227 -1796.27590413213 -0.000000000153 -1796.27590413212 0.000000000007 -1796.27590413 19 1.790274467124e+03 -8.218542753850e+03 2.634768469246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. 3.41179133e-01 1.64035200e-02 -3.58564696e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014546082 -0.021074221 0.040509930 0.009522731 0.007601298 0.045901684 0.023002519 -0.008051011 -0.015600383 -0.020395309 -0.011268667 0.029432348 -0.012207697 0.004017608 -0.004425149 0.003845853 -0.003818151 -0.017923252 -0.007530223 -0.001040211 -0.004698201 -0.006560866 -0.010141958 0.000467084 -0.002348933 0.011929521 -0.004597424 0.011366291 -0.008371625 -0.002050106 -0.009123629 0.003851697 0.008286465 -0.004212321 0.008924591 0.008147577 0.010604225 -0.000237238 -0.001745295 -0.009235733 0.016153015 -0.021194960 -0.000894013 -0.003271280 -0.028707256 -0.001153677 0.000446449 -0.011169536 -0.006625373 -0.001454368 -0.006377568 -0.003784665 0.003699522 0.005187834 0.007525838 -0.001516234 0.001056959 -0.001948082 0.002399554 -0.010518315 -0.004131514 -0.002224033 -0.010510154 -0.007841793 0.008316431 0.002049595 0.008360213 -0.003969418 -0.005938222 0.002616220 0.004122826 -0.004792705 0.000934813 0.013349098 0.000823659 -0.001055551 0.000661498 0.005875379 0.002361629 -0.001318033 -0.001001302 0.002037578 0.002061273 0.002713464 0.008368401 -0.002739438 -0.001156732 0.001073051 0.000145416 -0.000018965 0.003620219 -0.005275169 0.002070746 -0.006897052 -0.005925989 -0.001651433 -0.003949296 0.001846652 0.003692224 0.001888117 -0.001986531 0.000507606 -0.002391684 0.001236790 0.001063064 -0.000556379 0.000099585 0.002967202 0.002338930 -0.000442300 0.001837894 -0.001139331 0.002051005 -0.003327107 -0.000530585 -0.000552722 -0.004010411 -0.002848663 0.003135633 0.000875192 0.003349663 -0.001370865 -0.002051429 0.045901684 0.009660763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1796.30841273558 -1796.30844521087 -0.000032475287 -1796.30844208128 0.000003129584 -1796.30858185410 -0.000139772813 -1796.30858501833 -0.000003164234 -1796.30858416320 0.000000855133 -1796.30858515467 -0.000000991469 -1796.30858520424 -0.000000049570 -1796.30858520574 -0.000000001507 -1796.30858520600 -0.000000000256 -1796.30858520604 -0.000000000040 -1796.30858521 11 1.789352765244e+03 -8.183395324396e+03 2.617718032136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704887 -100.702502 -14.062649 -14.057522 -14.040765 -14.040225 -9.981803 -9.966146 -9.966139 -9.941770 -9.932016 -9.931657 -9.931488 -9.931037 -9.926932 -9.918695 -9.918439 -9.915311 -9.914296 -9.912588 -9.911353 -9.910825 -9.909188 -9.183870 -9.181528 -7.009279 -7.007032 -6.995978 -6.995922 -6.993630 -6.993453 -0.952100 -0.930099 -0.814553 -0.810883 -0.792457 -0.770640 -0.756718 -0.755529 -0.699557 -0.696622 -0.683305 -0.668818 -0.668157 -0.639113 -0.620691 -0.578109 -0.564799 -0.548691 -0.538896 -0.525652 -0.503524 -0.490079 -0.478202 -0.469322 -0.464367 -0.452925 -0.443572 -0.419254 -0.413069 -0.410603 -0.405227 -0.404867 -0.395979 -0.382911 -0.381780 -0.381428 -0.379830 -0.374583 -0.364979 -0.359410 -0.357092 -0.352005 -0.327805 -0.325760 -0.323701 -0.321806 -0.315169 -0.314186 -0.289011 -0.288228 -0.274296 -0.271527 -0.254761 -0.248392 -0.233723 -0.229366 -0.223341 -0.223021 -0.187436 -0.174648 -0.078592 -0.073563 -0.043264 -0.042388 -0.020433 -0.017407 -0.000542 0.001344 0.059064 0.071759 0.076526 0.088472 0.091401 0.099676 0.106623 0.110945 0.111739 0.119595 0.121533 0.124912 0.130643 0.134118 0.135978 0.139427 0.144561 0.152470 0.155502 0.159445 0.160756 0.176639 0.184641 0.193651 0.199344 0.203830 0.207283 0.211449 0.215355 0.223087 0.226299 0.234138 0.251493 0.254221 0.255474 0.261317 0.264341 0.267004 0.272836 0.280345 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22403 0.97455 1.01038 1.08457 0.93385 1.79962 1.79926 1.78872 0.22800 0.22789 0.22853 0.87834 0.87513 0.74321 0.92761 0.91380 0.71220 0.74383 1.22403 0.97459 1.01032 1.08566 0.93302 1.80223 1.79382 1.79154 0.22740 0.22839 0.22846 0.91586 0.80533 0.77743 0.95594 0.81499 0.76704 1.15925 0.83113 0.82955 0.67831 1.08044 1.00352 0.95668 0.26736 0.18264 0.07693 1.15923 0.83115 0.82873 0.67098 0.91461 1.12698 1.00539 0.06270 0.29768 0.16234 1.15985 0.83018 0.89528 0.76016 0.86539 0.88702 1.12573 0.18681 0.11601 0.19174 1.15984 0.83018 0.89249 0.77708 0.90681 0.97645 0.99980 -0.04369 0.28197 0.22596 1.17434 0.81421 0.74299 0.62938 0.82511 0.89462 0.89577 0.08723 0.17346 0.20129 1.17427 0.81437 0.73978 0.67862 0.95378 0.95726 0.77440 0.19718 0.20229 0.08544 1.17423 0.81440 0.73465 0.71155 0.96715 0.88906 0.83914 0.21563 0.15790 0.13608 1.17436 0.81386 0.75573 0.43254 0.83840 0.86418 0.90250 0.08216 0.01763 -0.38635 1.17436 0.81387 0.75603 0.42445 0.89552 0.84047 0.86903 -0.23921 -0.01124 -0.03455 1.17425 0.81416 0.75393 0.50084 0.86855 0.87928 0.88381 0.14901 0.14274 0.14998 1.17426 0.81416 0.75386 0.52857 0.86119 0.86707 0.89984 0.01381 0.24413 0.21245 1.17450 0.81381 0.74173 0.73895 0.85617 0.87067 0.79822 0.19213 0.15360 -0.04099 1.17450 0.81383 0.74225 0.73334 0.94358 0.79339 0.78931 0.06004 0.13720 0.10665 1.17438 0.81403 0.75398 0.55370 0.81766 0.85540 0.93674 0.15599 0.12488 0.17741 1.17438 0.81403 0.75379 0.55249 0.94499 0.82052 0.84459 0.16719 0.17412 0.11418 1.17438 0.81410 0.75473 0.51035 0.82130 0.84725 0.94873 0.12963 0.08020 0.15336 1.17438 0.81410 0.75483 0.51041 0.92436 0.83767 0.85482 0.13057 0.15871 0.07131 1.17441 0.81415 0.75471 0.51987 0.82316 0.85736 0.92753 0.16738 0.11734 0.07179 1.17441 0.81415 0.75449 0.52016 0.90285 0.83445 0.87116 -0.02903 0.20582 0.18077 1.17441 0.81419 0.75621 0.52021 0.83068 0.86718 0.90508 0.20830 0.19020 -0.03543 1.17442 0.81419 0.75647 0.51993 0.92220 0.82128 0.85923 0.08464 0.13895 0.13822 0.51396 0.24457 0.51044 0.23464 0.50875 0.24353 0.51219 0.27353 0.51003 0.24434 0.51133 0.25496 0.50716 0.24279 0.50890 0.24432 0.51423 0.28358 0.51150 0.24589 0.51149 0.21711 0.51218 0.22319 0.51187 0.23453 0.51185 0.23395 0.51540 0.25512 0.51550 0.25559 0.51492 0.25134 0.51492 0.25117 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl Cl N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.093522 -0.079871 -0.065809 -0.059779 -0.018166 -0.006876 -0.438401 -0.577369 -0.639796 0.504975 0.511268 -0.316548 -0.369358 -0.298793 -0.294093 -0.364179 -0.360282 -0.234025 -0.231156 -0.227691 -0.229236 -0.231029 -0.229513 0.241469 0.254928 0.247715 0.214287 0.245637 0.233706 0.250046 0.246783 0.202186 0.242605 0.271402 0.264625 0.253601 0.254200 0.229487 0.228913 0.233748 0.233911 0.00000 -3.05480843e-01 -4.67882411e-01 -5.44451305e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7765 -1.1892 -1.3839 1.9830 -149.6145 -141.7998 -143.2682 -7.0274 -3.4261 4.8412 -4.7203 3.0944 1.6260 -7.0274 -3.4261 4.8412 53.8663 118.8110 -175.5507 -46.4479 76.1059 -112.5486 23.8432 15.1097 -65.3902 20.8073 -13020.1419 -3315.8946 -2846.0712 1904.9703 1125.1577 2330.3504 -731.0950 1513.8015 -774.1410 -2502.7729 -2616.2139 -918.3956 -62.7143 356.6693 689.0448 0 -1796.3085852 9.559E-9 1.745E-5 -3.509454,2.3005817,1.2088723,-5.2246863,-2.5472494,3.5992833 C01 [X(C17H18Cl2N4)] -0.3054808 -0.4678824 -0.5444513 @ -0.000005425 0.000005999 -0.000022241 -0.000002305 -0.000003267 -0.000008529 -0.000035733 0.000077549 0.000006304 0.000005701 -0.000023058 -0.000043761 0.000021933 -0.000069692 0.000002033 -0.000022436 0.000039250 0.000059396 0.000013655 0.000011453 0.000027066 0.000020020 0.000001464 -0.000015905 -0.000004677 -0.000001176 0.000010761 -0.000020887 0.000016279 -0.000034112 0.000009225 -0.000031389 -0.000004305 0.000018744 -0.000006678 -0.000005425 -0.000003920 0.000024884 -0.000037163 0.000013272 -0.000024642 0.000052312 0.000006941 0.000016708 0.000028756 0.000004495 -0.000000927 0.000011154 0.000017603 0.000004669 -0.000004983 0.000000514 -0.000001409 -0.000028475 -0.000014670 -0.000016042 -0.000020831 -0.000005481 0.000009438 -0.000001737 -0.000008890 -0.000008428 -0.000001714 -0.000001399 -0.000001525 -0.000001223 0.000006560 0.000008945 0.000004526 -0.000011633 0.000007028 -0.000001225 0.000002678 0.000001884 0.000002720 -0.000002413 -0.000005963 0.000012389 -0.000006717 -0.000009029 -0.000013918 -0.000006565 -0.000008704 0.000005946 -0.000001836 -0.000005907 -0.000003932 0.000001185 -0.000002978 -0.000002462 0.000005671 0.000000538 -0.000008525 -0.000001368 -0.000002445 0.000006626 0.000004218 -0.000013244 0.000004589 0.000003817 -0.000002277 0.000004769 -0.000002398 0.000003251 0.000005709 -0.000001195 0.000002446 0.000003029 0.000003308 0.000003592 0.000002298 -0.000000767 -0.000002241 0.000000573 -0.000001464 0.000002365 0.000001503 -0.000000700 0.000000268 0.000005447 0.000003337 0.000003010 0.000002562 331.11469999999974 AuxInfo=1/0/N:8,9,20,21,22,23,16,17,18,19,12,13,7,10,11,14,15,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:41ClClNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s3;s4;;;s5s10;s6s11;s1s10;s2s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000253559 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H18Cl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.11469999999974 0 1 AuxInfo=1/0/N:8,9,20,21,22,23,16,17,18,19,12,13,7,10,11,14,15,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:41ClClNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s3;s4;;;s5s10;s6s11;s1s10;s2s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9245.inp" -scrdir="/scratch/" chk=000253559-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000042 0.090850 0.026688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.843386e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1980.0159690094 282 648 282 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.11469999999974 AuxInfo=1/0/N:8,9,20,21,22,23,16,17,18,19,12,13,7,10,11,14,15,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:41ClClNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s3;s4;;;s5s10;s6s11;s1s10;s2s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.141755 0.000000 5.269157 7.221951 0.000000 5.342503 5.247924 2.509273 0.000000 4.458334 7.857781 1.369852 3.369900 0.000000 6.664315 4.464999 3.145555 1.371915 4.204033 0.000000 5.164527 6.651660 1.481007 1.471755 2.532557 2.380223 0.000000 6.663132 7.224307 1.472948 3.280660 2.395373 3.310463 2.535970 0.000000 4.482911 5.042360 3.431748 1.472954 3.805569 2.496914 2.582419 4.414070 0.000000 2.835391 9.117844 3.696905 4.984609 2.416572 6.088828 4.403168 4.798546 4.723997 0.000000 8.712485 2.832643 5.333647 3.686082 6.318821 2.414994 4.783809 5.045099 4.310539 8.164084 0.000000 3.138774 8.101879 2.360906 3.595370 1.324929 4.716588 2.936976 3.640730 3.561642 1.466450 6.903412 0.000000 7.259168 3.141306 4.296848 2.342785 5.190701 1.326013 3.619804 4.368146 2.843104 6.873837 1.467647 5.608843 0.000000 1.844663 9.630194 4.885447 5.720903 3.717944 6.935784 5.305480 6.102793 5.141752 1.421338 8.988994 2.525678 7.616921 0.000000 9.570746 1.839970 6.614719 4.870300 7.487438 3.719524 6.089791 6.330666 5.195802 9.165909 1.421551 7.994567 2.528080 9.903262 0.000000 4.139945 9.887026 4.245624 5.956419 2.880922 6.894011 5.286690 5.006324 5.863134 1.429235 8.845873 2.530061 7.678211 2.420387 9.840410 0.000000 9.501983 4.136729 5.438833 4.243273 6.581396 2.872783 4.992857 4.852848 5.215956 8.684190 1.429281 7.364451 2.529619 9.650994 2.420990 9.255451 0.000000 2.778937 10.756680 6.158615 7.096180 4.902786 8.280371 6.685544 7.279737 6.465950 2.487474 10.261099 3.830073 8.909924 1.406132 11.118111 2.825340 10.944537 0.000000 10.957870 2.775928 7.725317 6.145346 8.651062 4.901201 7.266870 7.249849 6.578821 10.435402 2.486542 9.259805 3.831684 11.232305 1.406731 11.028587 2.823576 12.436772 0.000000 4.638812 10.983175 5.651284 7.282654 4.285764 8.238719 6.663986 6.371327 7.051804 2.474700 10.128620 3.821701 8.956494 2.794957 11.055527 1.405704 10.588172 2.446125 12.245427 0.000000 10.893058 4.636313 6.728783 5.648996 7.866039 4.278238 6.359556 5.981559 6.588637 10.005863 2.475567 8.710754 3.822418 11.003934 2.797135 10.499938 1.405767 12.276249 2.445586 11.816581 0.000000 4.105459 11.393035 6.480395 7.785326 5.130221 8.862975 7.273572 7.394522 7.319063 2.870539 10.784341 4.336976 9.518618 2.429136 11.654196 2.449007 11.374191 1.412935 12.911268 1.417335 12.652499 0.000000 11.564942 4.102433 7.774772 6.472807 8.819057 5.125376 7.382565 7.098160 7.180925 10.818211 2.870571 9.580608 4.338211 11.738494 2.430784 11.331692 2.448121 12.975513 1.412608 12.599425 1.417112 13.377672 0.000000 4.424735 7.332089 2.116360 2.106837 2.723954 3.278388 1.103536 3.424282 2.717466 4.068079 5.687154 2.671334 4.426502 4.770013 6.941718 5.128321 5.982336 6.161049 8.170639 6.439102 7.358726 6.884917 8.353047 0.000000 6.161714 6.916551 2.081739 2.075401 3.345839 2.469320 1.102354 2.628973 3.411454 5.370759 4.712749 3.919748 3.786663 6.314101 6.098122 6.158806 4.636921 7.683878 7.149658 7.549954 5.932222 8.227646 7.078732 1.797925 0.000000 6.907551 8.079244 2.092471 4.264761 2.450470 4.370794 3.432094 1.100203 5.258287 4.668980 5.994100 3.774727 5.360188 6.060847 7.218727 4.563647 5.770879 7.099405 8.087009 5.851241 6.805357 7.009240 7.903590 4.159161 3.592871 0.000000 7.372549 7.544706 2.119105 3.585863 3.260316 3.433739 2.730896 1.104210 4.916953 5.664556 5.086412 4.434610 4.576724 6.937461 6.445486 5.917957 4.628097 8.150359 7.258230 7.286809 5.680535 8.302615 6.927653 3.620302 2.355617 1.802117 0.000000 7.014143 6.329733 2.148736 3.174831 2.972553 2.871710 2.940664 1.107111 4.240410 5.257767 4.220116 4.127845 3.680998 6.512250 5.419838 5.475765 4.100986 7.679014 6.308032 6.805123 5.198225 7.805858 6.212361 3.955559 3.095680 1.800306 1.790346 0.000000 3.506795 6.085126 3.500780 2.112167 3.633704 3.383977 2.666806 4.742246 1.100311 4.127033 5.375374 3.052761 3.910529 4.361810 6.289026 5.409664 6.201362 5.703117 7.669821 6.540381 7.591851 6.672033 8.243687 2.353208 3.594829 5.484531 5.257490 4.795996 0.000000 4.516783 4.748681 3.640719 2.153851 3.766200 2.889120 3.210564 4.482923 1.109635 4.512096 4.358927 3.546267 2.962295 4.943969 5.085530 5.527031 5.376973 6.170014 6.469164 6.642910 6.696681 6.928669 7.171462 3.477272 4.118877 5.203533 5.175793 4.139681 1.794155 0.000000 5.125823 4.530507 4.428887 2.124215 4.901859 2.786701 3.395046 5.318224 1.107224 5.749243 4.155501 4.628979 2.770659 6.027540 4.864782 6.929611 5.196107 7.319152 6.249586 8.079300 6.507250 8.257663 6.963101 3.490656 4.021831 6.232386 5.703594 5.060525 1.786924 1.797286 0.000000 2.607643 7.794250 2.684594 3.162450 2.143214 4.451865 2.659243 4.119203 2.917601 2.186190 6.705828 1.099302 5.319969 2.714115 7.781112 3.485571 7.260577 4.118079 9.100232 4.659010 8.649658 4.918214 9.488116 2.097838 3.679735 4.491584 4.772874 4.555299 2.173281 3.145533 3.890747 0.000000 6.879411 2.622500 4.776433 2.644758 5.452495 2.139788 4.081154 5.063091 2.524873 6.796842 2.195147 5.647787 1.098978 7.370212 2.728361 7.682964 3.491948 8.614840 4.133137 8.879920 4.669194 9.306432 4.931590 4.713951 4.466680 5.996913 5.424529 4.384103 3.612895 2.458312 2.231746 5.272248 0.000000 4.993687 9.733367 3.797884 5.807644 2.523669 6.585489 5.049889 4.285127 5.959760 2.159616 8.468922 2.713395 7.417130 3.404416 9.507410 1.094351 8.739890 3.919486 10.617703 2.184797 9.924288 3.449147 10.808668 5.081387 5.810369 3.679717 5.190277 4.782159 5.659985 5.629920 7.060012 3.795312 7.557953 0.000000 9.091248 4.991929 4.697570 3.803570 5.933793 2.512991 4.272526 4.065057 5.003572 8.151813 2.160693 6.787888 2.713204 9.180988 3.405602 8.704286 1.094444 10.496188 3.917842 10.072089 2.183362 10.901496 3.447560 5.279463 3.767043 5.009064 3.681138 3.484792 5.880916 5.287397 5.135630 6.713991 3.798590 8.147951 0.000000 2.872580 11.252671 7.054661 7.756710 5.857583 8.985400 7.433682 8.242996 6.981593 3.467913 10.942645 4.696045 9.555379 2.170721 11.744839 3.918871 11.703397 1.093666 13.092090 3.445180 13.050751 2.186970 13.702752 6.823047 8.442130 8.126031 9.093892 8.620668 6.153054 6.713104 7.728888 4.792356 9.170901 5.012889 11.290838 0.000000 11.642524 2.869614 8.688381 7.039310 9.547822 5.857509 8.230771 8.246227 7.320307 11.219739 3.466840 10.099765 4.697962 11.954715 2.170315 11.814890 3.917110 13.118962 1.093669 12.984579 3.444513 13.604972 2.186413 9.102726 8.170997 9.057415 8.308129 7.273402 8.412095 7.136872 6.914015 9.925402 4.808363 11.440690 5.011256 13.733783 0.000000 5.734115 11.651467 6.269982 8.075069 4.937003 8.934421 7.415695 6.790320 7.942174 3.461412 10.738342 4.697419 9.649721 3.890305 11.656409 2.168830 11.122781 3.439032 12.784470 1.095356 12.290666 2.181047 13.081157 7.281014 8.241254 6.120705 7.696644 7.213692 7.504356 7.487931 8.991047 5.618132 9.626692 2.518276 10.599310 4.353933 13.521629 0.000000 11.551435 5.731663 7.076743 6.271729 8.267685 4.927559 6.779692 6.189835 7.352044 10.517361 3.462431 9.206439 4.697726 11.588023 3.892526 10.940573 2.169461 12.864520 3.438625 12.273460 1.095400 13.182203 2.181003 7.789784 6.214082 6.946924 5.731695 5.507200 8.301922 7.516731 7.340038 9.197714 5.627013 10.288995 2.516789 13.681246 4.353356 12.696463 0.000000 4.952561 12.327007 7.560083 8.865245 6.203580 9.935938 8.368398 8.433382 8.355828 3.965392 11.815299 5.431818 10.558969 3.421877 12.646924 3.443961 12.422666 2.173953 13.896853 2.189533 13.687185 1.094864 14.386284 7.968700 9.319604 7.995699 9.346481 8.831913 7.702048 7.930334 9.268995 5.993508 10.313551 4.361209 11.966355 2.517520 14.562145 2.523231 14.221305 0.000000 12.655223 4.949489 8.776632 7.553185 9.827820 6.198372 8.422164 8.017249 8.275735 11.858105 3.965462 10.629530 5.433097 12.801749 3.423352 12.325183 3.443264 14.027644 2.173882 13.584350 2.189227 14.395225 1.094902 9.403248 8.070236 8.773721 7.798793 7.134058 9.338202 8.254335 8.045136 10.562710 6.007429 11.764776 4.359507 14.766759 2.517097 14.027729 2.523024 15.395395 0.000000 C17H18Cl2N4 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 0 331.11469999999974 AuxInfo=1/0/N:8,9,20,21,22,23,16,17,18,19,12,13,7,10,11,14,15,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:41ClClNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s3;s4;;;s5s10;s6s11;s1s10;s2s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4344581 0.0760892 0.0710799 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= 16653 NPrTT= 83156 LenC2= 13031 LenP2D= 39474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.57D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 264 264 266 266 267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1795.93465086034 -1795.92490948367 0.009741376674 -1796.17457603472 -0.249666551046 -1796.11944282292 0.055133211798 -1796.29034148809 -0.170898665175 -1796.30643661732 -0.016095129224 -1796.30836292756 -0.001926310244 -1796.30862011235 -0.000257184790 -1796.30867611888 -0.000056006529 -1796.30864169107 0.000034427811 -1796.30864303510 -0.000001344034 -1796.30864227592 0.000000759184 -1796.30864549759 -0.000003221678 -1796.30864597391 -0.000000476316 -1796.30864598261 -0.000000008703 -1796.30864598368 -0.000000001063 -1796.30864598386 -0.000000000183 -1796.30864598386 -0.000000000003 -1796.30864598 18 1.789352331831e+03 -8.183394499067e+03 2.617717552242e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261052 IEndB= 261052 NGot= 402653184 MDV= 402488579 LenX= 402488579 LenY= 402408614 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652488 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= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 1.36D+03 2.77D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 3.68D+02 4.57D+00. 123 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.19D+00 1.19D-01. 123 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 6.85D-04 2.15D-03. 95 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 1.17D-07 2.51D-05. 8 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.19D-11 2.44D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.65D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 598 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.330 45.249 231.380 7.954 -3.974 161.715 775.186 120.573 477.350 -3.595 0.359 308.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5111.800S 2018-02-12T14:03:10.000+01:00 -100.70490 -100.70251 -14.06265 -14.05753 -14.04076 -14.04024 -9.98180 -9.96615 -9.96614 -9.94177 -9.93202 -9.93166 -9.93150 -9.93104 -9.92693 -9.91870 -9.91845 -9.91532 -9.91430 -9.91259 -9.91136 -9.91083 -9.90920 -9.18388 -9.18153 -7.00929 -7.00704 -6.99599 -6.99593 -6.99364 -6.99346 -0.95210 -0.93010 -0.81456 -0.81089 -0.79246 -0.77064 -0.75673 -0.75554 -0.69956 -0.69662 -0.68330 -0.66882 -0.66816 -0.63911 -0.62069 -0.57811 -0.56480 -0.54869 -0.53890 -0.52565 -0.50353 -0.49008 -0.47821 -0.46932 -0.46438 -0.45293 -0.44358 -0.41926 -0.41307 -0.41061 -0.40523 -0.40486 -0.39598 -0.38291 -0.38178 -0.38143 -0.37983 -0.37458 -0.36498 -0.35941 -0.35710 -0.35201 -0.32781 -0.32576 -0.32370 -0.32181 -0.31517 -0.31419 -0.28901 -0.28823 -0.27430 -0.27153 -0.25476 -0.24840 -0.23372 -0.22937 -0.22334 -0.22302 -0.18744 -0.17465 -0.07860 -0.07356 -0.04327 -0.04239 -0.02044 -0.01741 -0.00055 0.00135 0.05907 0.07176 0.07646 0.08846 0.09139 0.09968 0.10663 0.11094 0.11174 0.11958 0.12152 0.12490 0.13063 0.13411 0.13598 0.13943 0.14456 0.15246 0.15550 0.15942 0.16074 0.17663 0.18462 0.19364 0.19931 0.20384 0.20729 0.21142 0.21536 0.22310 0.22623 0.23412 0.25150 0.25420 0.25546 0.26127 0.26432 0.26699 0.27279 0.28032 0.28861 0.29081 0.30081 0.30485 0.31660 0.32478 0.33052 0.33251 0.33561 0.34057 0.34671 0.34953 0.35461 0.35850 0.36148 0.36322 0.37389 0.37678 0.38349 0.38527 0.38765 0.38958 0.39332 0.39436 0.39774 0.40496 0.41219 0.41283 0.41589 0.42270 0.42923 0.44156 0.44335 0.45013 0.46717 0.47703 0.48432 0.48991 0.50276 0.50740 0.51456 0.52039 0.54606 0.54700 0.55893 0.57332 0.58439 0.59578 0.59905 0.61372 0.61793 0.61923 0.62535 0.64014 0.64727 0.67009 0.68459 0.68741 0.69139 0.69354 0.69531 0.71509 0.71989 0.72709 0.75202 0.75295 0.75840 0.79750 0.81284 0.85488 0.87060 0.87586 0.88369 0.90044 0.92272 0.92478 0.92754 0.93243 0.96803 0.97878 0.98759 0.99961 1.00784 1.01757 1.03532 1.03969 1.04540 1.05324 1.07384 1.08548 1.10240 1.12181 1.12404 1.12961 1.14005 1.15874 1.16708 1.17732 1.21238 1.21997 1.22140 1.25924 1.26997 1.29223 1.29606 1.31409 1.39915 1.44144 1.46192 1.47096 1.53674 1.61566 5.87850 5.87944 5.91325 5.91440 5.93381 5.93427 8.82330 8.82532 22.27291 22.28001 22.48130 22.51827 22.51885 22.53967 22.56405 22.56623 22.57896 22.61223 22.61652 22.66565 22.66806 22.69351 22.69632 22.77236 22.77286 31.39757 31.42545 31.51491 31.57255 217.72513 217.72769 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl Cl N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.093516 -0.079893 -0.065794 -0.059828 -0.018174 -0.006837 -0.438133 -0.577213 -0.640144 0.505142 0.511325 -0.316747 -0.369407 -0.298954 -0.294002 -0.364119 -0.360333 -0.233968 -0.231257 -0.227737 -0.229248 -0.231011 -0.229484 0.241479 0.254788 0.247684 0.214243 0.245594 0.233800 0.250115 0.246824 0.202275 0.242594 0.271382 0.264648 0.253584 0.254225 0.229521 0.228925 0.233747 0.233905 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl N N N N C C C C C C C C C C C C C C C C C -0.093516 -0.079893 -0.065794 -0.059828 -0.018174 -0.006837 0.058134 0.130308 0.090596 0.505142 0.511325 -0.114473 -0.126813 -0.298954 -0.294002 -0.092737 -0.095685 0.019616 0.022967 0.001784 -0.000323 0.002736 0.004421 0.00000 -2.97795469e-02 -7.55007124e-01 -1.94967877e-01 4.43330012e+02 4.52489905e+01 2.31380058e+02 7.95381838e+00 -3.97397518e+00 1.61715064e+02 -5.5830 -0.0012 -0.0004 0.0003 1.8316 8.3776 10.6623 14.9591 23.4040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9832 14.5251 23.0652 38.0967 61.2951 65.7214 79.8817 91.9954 96.7984 118.9940 147.5466 152.5147 166.1365 189.2181 211.5402 216.4164 248.7479 262.9359 270.3140 306.3544 323.2638 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