Gaussian 09 GINC-KIMIK2035 CBGUSER 000224185 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 335.67919999999975 0 1 AuxInfo=1/0/N:25,18,20,21,22,23,17,12,13,15,11,19,16,24,14,8,7,9,10,6,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:40ClOONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5s7;s5s8;s7;s8;s9;s2s11;s10;s4;s13s14;s12;s1s15s18;s16;s16;s20;s21;s3s22s23;s2;s4;s11;s12;s13;s15;s17;s18;s20;s21;s22;s23;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7879.inp" -scrdir="/scratch/" chk=000224185.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 000224185 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 35 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 20 20 21 21 22 22 23 23 25 25 25 19 14 25 24 40 6 16 26 9 10 7 8 9 11 10 12 13 15 14 27 18 28 17 29 17 19 30 20 21 31 19 32 22 33 23 34 24 35 24 36 37 38 39 1.727 1.3804 1.4469 1.374 0.9886 1.4148 1.4426 1.0297 1.3648 1.3566 1.4316 1.4177 1.431 1.4321 1.443 1.4421 1.45 1.4494 1.3754 1.0882 1.3635 1.0929 1.3614 1.0937 1.438 1.359 1.0923 1.4061 1.4112 1.0876 1.4338 1.0895 1.3956 1.0907 1.3888 1.092 1.4016 1.0861 1.4076 1.0896 1.0936 1.0936 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 24 6 6 16 9 4 4 7 6 6 9 6 6 10 5 5 7 5 5 8 7 7 14 8 8 18 9 9 17 2 2 11 10 10 19 4 4 20 13 13 14 12 12 19 1 1 15 16 16 22 16 16 23 20 20 24 21 21 24 3 3 22 2 2 2 37 37 38 2 3 4 4 4 5 6 6 6 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 25 25 25 25 40 16 26 26 10 7 8 8 9 11 11 10 12 12 7 13 13 8 15 15 14 27 27 18 28 28 17 29 29 11 17 17 19 30 30 20 21 21 14 31 31 19 32 32 15 18 18 22 33 33 23 34 34 24 35 35 24 36 36 22 23 23 37 38 39 38 39 39 118.194 112.1427 122.0858 114.8892 112.7683 118.4195 118.6945 121.9435 119.1935 118.0204 123.4588 118.5176 117.931 124.1428 117.89 123.1434 117.2098 119.6418 123.1782 117.2799 119.5407 119.8462 120.5778 119.576 121.5964 118.5305 119.8601 120.7434 117.2123 122.0441 113.6335 124.1574 122.209 118.928 117.9444 123.1264 117.0249 122.3446 120.6287 119.0368 121.0291 119.9341 119.236 121.797 118.9652 120.0542 117.2748 122.6688 119.9163 120.224 119.8588 119.9332 120.1665 119.8991 118.6417 120.276 121.0819 118.6858 121.7194 119.5945 122.7995 115.0087 122.1917 110.4736 110.5008 101.5618 112.1994 110.8118 110.8123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 14 14 14 40 40 16 16 26 26 6 6 26 26 10 10 9 9 4 4 8 8 4 4 7 7 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 5 5 7 7 5 5 8 8 7 7 27 27 8 8 28 28 9 9 29 29 2 2 11 11 10 10 30 30 4 4 21 21 4 4 20 20 12 12 32 32 16 16 33 33 16 16 34 34 20 20 35 35 21 21 36 36 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 14 14 25 25 25 24 24 6 6 6 6 16 16 16 16 9 9 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 11 17 37 38 39 22 23 7 8 7 8 20 21 20 21 7 13 8 15 9 11 9 11 10 12 10 12 5 13 5 13 14 27 14 27 5 15 5 15 18 28 18 28 17 29 17 29 19 30 19 30 2 17 2 17 19 32 19 32 14 31 14 31 13 31 13 31 1 18 1 18 22 33 22 33 23 34 23 34 1 15 1 15 24 35 24 35 24 36 24 36 3 23 3 23 3 22 3 22 179.4524 -0.5282 62.64 -62.1226 -179.7474 0.3618 -179.672 -135.2637 49.4939 7.3369 -167.9055 -154.3382 26.1406 62.3541 -117.1671 2.1579 -178.6586 -0.2575 179.3351 -177.4097 3.2514 -2.034 178.6271 178.9647 1.2046 3.7454 -174.0148 -1.0123 179.8232 178.3601 -0.8044 -179.9402 0.0701 0.7239 -179.2658 -2.7008 177.7154 175.2019 -4.3819 -178.8241 2.4918 3.4149 -175.2692 -178.8707 1.2546 0.3427 -179.532 -177.1726 2.4348 2.4354 -177.9572 179.8396 -0.1794 -0.1706 179.8105 -0.4286 -179.9333 178.2383 -1.2664 0.2099 -179.8288 -179.9216 0.0397 179.6801 -0.2816 -0.299 179.7393 -179.8926 0.6628 0.5215 -178.9231 -179.3504 0.9767 0.1796 -179.4933 179.8004 -0.5981 0.296 179.8976 178.8314 -1.7095 -1.6498 177.8093 -0.4161 179.8369 179.258 -0.489 -0.5119 179.6906 179.8855 0.088 -179.8417 0.1945 -0.0968 179.9394 -179.6934 0.273 0.1085 -179.9251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 240 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 40 40 40 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= 17020 NPrTT= 87305 LenC2= 14144 LenP2D= 44508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.49D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00846 0.01074 0.01530 0.01590 0.01632 0.01657 0.01689 0.01699 0.01732 0.01742 0.01867 0.01874 0.01891 0.01939 0.01949 0.01986 0.02014 0.02021 0.02031 0.02035 0.02037 0.02056 0.02063 0.02071 0.02097 0.02107 0.02113 0.02126 0.02143 0.02153 0.02205 0.02271 0.02347 0.02827 0.09902 0.10625 0.14216 0.15578 0.15865 0.15972 0.15998 0.15998 0.15999 0.16000 0.16000 0.16006 0.16022 0.16056 0.16075 0.16288 0.16677 0.20657 0.21991 0.22334 0.22428 0.22858 0.23031 0.23607 0.23886 0.24261 0.24386 0.24686 0.24850 0.24942 0.24989 0.25067 0.25374 0.25750 0.27801 0.31033 0.33327 0.33831 0.34384 0.34403 0.34522 0.34550 0.34618 0.34647 0.34756 0.34868 0.34923 0.35034 0.35257 0.35589 0.36296 0.37097 0.37514 0.37771 0.38516 0.38976 0.39557 0.39582 0.40027 0.40736 0.40958 0.41515 0.41708 0.42909 0.42991 0.44566 0.45325 0.45693 0.47807 0.48683 0.49861 0.49932 0.50163 0.50541 0.50988 0.51701 0.51999 0.53262 0.56745 RFO step: Lambda=-5.12948948D-07. 1 2 3 0.00223462 0.00000899 0.00000000 0.00000174 0.00000084 0.00000084 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.44854 2.65208 2.77038 2.65988 1.86904 2.65809 2.69358 1.93165 2.59165 2.58674 2.72305 2.71078 2.75440 2.70409 2.76331 2.71987 2.71438 2.72398 2.64288 2.06883 2.63028 2.06420 2.62835 2.06747 2.71716 2.61452 2.06463 2.68114 2.68865 2.06724 2.70439 2.06646 2.66655 2.07186 2.65649 2.06737 2.67380 2.07419 2.67367 2.06708 2.09216 2.09202 2.07823 2.06142 1.93641 2.24607 2.01050 2.00576 2.04758 2.06330 2.14795 2.07028 2.06130 2.14771 2.07406 2.05984 2.16043 2.06153 2.16193 2.05297 2.06813 2.16323 2.03867 2.08075 2.10967 2.12610 2.04644 2.12169 2.08985 2.07162 2.12379 2.03894 2.12046 2.02127 2.15763 2.10420 2.08828 2.05166 2.14307 2.07535 2.13198 2.07475 2.08536 2.09126 2.10645 2.07853 2.11076 2.09387 2.09233 2.05778 2.13295 2.10692 2.08966 2.08657 2.10344 2.09299 2.08673 2.09093 2.08773 2.10447 2.09713 2.11087 2.07508 2.15133 2.03884 2.09300 1.94541 1.94482 1.83112 1.91566 1.91200 1.91296 3.10660 -0.02119 1.08818 -1.05849 -3.12717 0.00141 3.13903 -2.38726 0.81708 0.52301 -2.55583 -2.82318 0.36969 0.54921 -2.54110 0.04074 -3.12016 0.01672 3.12259 -3.07706 0.08110 0.00463 -3.12040 3.12511 0.04120 0.04650 -3.03741 -0.05177 3.10928 3.07398 -0.04816 -3.11187 0.07839 0.04640 -3.04653 -0.06066 3.11747 3.02658 -0.07848 3.14108 0.00704 0.05722 -3.07681 -3.10724 0.03257 0.01612 -3.12726 -3.06297 0.05921 0.04467 -3.11633 -3.13992 -0.01168 -0.04485 3.08339 -0.00102 -3.13539 3.13310 -0.00128 0.01875 -3.13960 -3.12098 0.00386 3.10565 -0.01904 -0.02150 3.13699 3.13722 0.01322 0.01610 -3.10790 -3.08781 0.06152 0.00421 -3.12965 3.10311 -0.02956 0.01278 -3.11989 3.12289 -0.03596 -0.02585 3.09848 -0.01730 3.13589 3.11656 -0.01342 -0.01658 3.14058 3.11612 -0.00990 -3.13218 0.01352 -0.00230 -3.13979 -3.13442 0.00333 -0.00808 3.12967 0.00011 0.00004 -0.00001 0.00006 0.00002 -0.00002 0.00004 -0.00002 -0.00006 0.00008 -0.00005 -0.00004 0.00007 -0.00002 -0.00008 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00002 -0.00005 -0.00002 -0.00008 -0.00002 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00007 -0.00001 -0.00002 -0.00002 0.00000 0.00006 -0.00002 -0.00015 0.00008 0.00006 0.00001 0.00019 -0.00022 0.00003 -0.00003 0.00006 -0.00003 0.00003 -0.00007 0.00005 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00003 0.00003 -0.00005 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00004 -0.00007 0.00007 0.00000 -0.00006 0.00005 0.00001 -0.00005 0.00004 0.00002 0.00000 -0.00004 0.00004 -0.00005 0.00001 0.00004 -0.00007 -0.00001 0.00008 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00005 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 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0.00000 -0.00004 0.00005 -0.00007 0.00029 -0.00022 -0.00004 0.00000 0.00003 0.00003 -0.00016 0.00013 -0.00014 0.00011 0.00004 0.00001 0.00001 0.00000 -0.00008 0.00002 0.00004 -0.00056 -0.00049 0.00049 0.00057 0.00052 0.00024 0.00027 0.00414 0.00509 -0.00128 -0.00032 -0.00373 -0.00460 0.00164 0.00077 0.00032 -0.00064 -0.00007 -0.00109 0.00065 0.00056 -0.00031 -0.00040 -0.00039 -0.00059 0.00054 0.00034 -0.00014 0.00084 -0.00005 0.00093 -0.00046 -0.00076 -0.00055 -0.00085 -0.00036 0.00067 -0.00019 0.00084 -0.00015 -0.00011 -0.00035 -0.00031 0.00021 0.00049 -0.00070 -0.00042 0.00018 0.00047 -0.00078 -0.00049 -0.00002 -0.00008 0.00028 0.00022 -0.00023 0.00000 -0.00027 -0.00003 0.00007 0.00016 -0.00022 -0.00013 0.00025 0.00017 0.00033 0.00025 0.00032 0.00019 0.00001 -0.00012 -0.00059 -0.00045 0.00027 0.00040 0.00055 0.00076 -0.00031 -0.00010 0.00020 0.00032 -0.00003 0.00009 -0.00012 0.00002 -0.00026 -0.00011 0.00020 0.00009 0.00000 -0.00011 0.00004 0.00001 -0.00010 -0.00014 -0.00008 -0.00005 0.00002 0.00005 3.44883 2.65217 2.77037 2.66012 1.86907 2.65821 2.69388 1.93161 2.59157 2.58698 2.72280 2.71071 2.75477 2.70398 2.76314 2.71972 2.71430 2.72381 2.64291 2.06889 2.63036 2.06423 2.62841 2.06748 2.71714 2.61461 2.06464 2.68123 2.68852 2.06722 2.70430 2.06647 2.66641 2.07186 2.65662 2.06734 2.67389 2.07422 2.67347 2.06710 2.09220 2.09206 2.07822 2.06148 1.93607 2.24506 2.01066 2.00561 2.04754 2.06424 2.14687 2.07037 2.06114 2.14792 2.07401 2.05999 2.16007 2.06175 2.16200 2.05298 2.06803 2.16308 2.03877 2.08076 2.10980 2.12636 2.04607 2.12156 2.08980 2.07180 2.12389 2.03900 2.12029 2.02110 2.15786 2.10414 2.08818 2.05180 2.14303 2.07492 2.13240 2.07479 2.08537 2.09105 2.10664 2.07849 2.11073 2.09394 2.09222 2.05778 2.13306 2.10692 2.08962 2.08662 2.10337 2.09327 2.08651 2.09089 2.08773 2.10451 2.09716 2.11071 2.07521 2.15119 2.03895 2.09304 1.94542 1.94483 1.83112 1.91559 1.91202 1.91301 3.10604 -0.02168 1.08867 -1.05792 -3.12665 0.00165 3.13930 -2.38312 0.82218 0.52173 -2.55616 -2.82691 0.36509 0.55086 -2.54033 0.04106 -3.12080 0.01664 3.12150 -3.07641 0.08165 0.00432 -3.12079 3.12472 0.04061 0.04704 -3.03707 -0.05190 3.11012 3.07393 -0.04723 -3.11233 0.07763 0.04585 -3.04737 -0.06102 3.11814 3.02639 -0.07763 3.14094 0.00693 0.05688 -3.07713 -3.10703 0.03307 0.01542 -3.12767 -3.06279 0.05969 0.04388 -3.11683 -3.13994 -0.01177 -0.04456 3.08361 -0.00125 -3.13539 3.13283 -0.00131 0.01882 -3.13943 -3.12120 0.00373 3.10591 -0.01887 -0.02117 3.13723 3.13754 0.01341 0.01611 -3.10802 -3.08840 0.06107 0.00447 -3.12924 3.10366 -0.02880 0.01247 -3.11999 3.12309 -0.03564 -0.02588 3.09858 -0.01742 3.13592 3.11631 -0.01354 -0.01638 3.14068 3.11612 -0.01001 -3.13213 0.01353 -0.00240 -3.13993 -3.13450 0.00328 -0.00806 3.12972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000036 0.008218 0.002237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.907399e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 20 20 21 21 22 22 23 23 25 25 25 19 14 25 24 40 6 16 26 9 10 7 8 9 11 10 12 13 15 14 27 18 28 17 29 17 19 30 20 21 31 19 32 22 33 23 34 24 35 24 36 37 38 39 1.8249 1.4034 1.466 1.4075 0.9891 1.4066 1.4254 1.0222 1.3714 1.3688 1.441 1.4345 1.4576 1.4309 1.4623 1.4393 1.4364 1.4415 1.3986 1.0948 1.3919 1.0923 1.3909 1.0941 1.4379 1.3835 1.0926 1.4188 1.4228 1.0939 1.4311 1.0935 1.4111 1.0964 1.4058 1.094 1.4149 1.0976 1.4148 1.0939 1.1071 1.1071 1.0998 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 14 24 6 6 16 9 4 4 7 6 6 9 6 6 10 5 5 7 5 5 8 7 7 14 8 8 18 9 9 17 2 2 11 10 10 19 4 4 20 13 13 14 12 12 19 1 1 15 16 16 22 16 16 23 20 20 24 21 21 24 3 3 22 2 2 2 37 37 38 2 3 4 4 4 5 6 6 6 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 25 25 25 25 40 16 26 26 10 7 8 8 9 11 11 10 12 12 7 13 13 8 15 15 14 27 27 18 28 28 17 29 29 11 17 17 19 30 30 20 21 21 14 31 31 19 32 32 15 18 18 22 33 33 23 34 34 24 35 35 24 36 36 22 23 23 37 38 39 38 39 39 118.1108 110.9484 128.6906 115.1934 114.9216 117.3174 118.2182 123.0684 118.6185 118.1039 123.0548 118.8347 118.0199 123.7836 118.1172 123.8693 117.6266 118.4952 123.9437 116.807 119.2183 120.875 121.8167 117.2526 121.5641 119.7393 118.6951 121.6841 116.8225 121.4932 115.81 123.6233 120.5619 119.6498 117.5517 122.7886 118.9088 122.1532 118.8742 119.4822 119.8203 120.6905 119.0912 120.9378 119.9697 119.8817 117.9019 122.209 120.7177 119.7289 119.5519 120.5183 119.9192 119.5605 119.8012 119.618 120.5774 120.1567 120.944 118.8934 123.2624 116.817 119.9202 111.4639 111.4298 104.9156 109.7595 109.5496 109.6046 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 25 25 14 14 14 40 40 16 16 26 26 6 6 26 26 10 10 9 9 4 4 8 8 4 4 7 7 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 5 5 7 7 5 5 8 8 7 7 27 27 8 8 28 28 9 9 29 29 2 2 11 11 10 10 30 30 4 4 21 21 4 4 20 20 12 12 32 32 16 16 33 33 16 16 34 34 20 20 35 35 21 21 36 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 14 14 25 25 25 24 24 6 6 6 6 16 16 16 16 9 9 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 11 17 37 38 39 22 23 7 8 7 8 20 21 20 21 7 13 8 15 9 11 9 11 10 12 10 12 5 13 5 13 14 27 14 27 5 15 5 15 18 28 18 28 17 29 17 29 19 30 19 30 2 17 2 17 19 32 19 32 14 31 14 31 13 31 13 31 1 18 1 18 22 33 22 33 23 34 23 34 1 15 1 15 24 35 24 35 24 36 24 36 3 23 3 23 3 22 3 177.9948 -1.2142 62.348 -60.6471 -179.1736 0.081 179.8529 -136.7799 46.8155 29.9662 -146.4384 -161.7564 21.1817 31.4676 -145.5943 2.334 -178.7719 0.9579 178.9111 -176.3025 4.6465 0.2654 -178.7856 179.0554 2.3604 2.6644 -174.0307 -2.9661 178.1487 176.1259 -2.7593 -178.297 4.4913 2.6586 -174.5531 -3.4754 178.6178 173.4104 -4.4965 179.9708 0.4035 3.2787 -176.2885 -178.0318 1.8662 0.9235 -179.1786 -175.4954 3.3927 2.5592 -178.5527 -179.9044 -0.6694 -2.5696 176.6655 -0.0583 -179.6447 179.5133 -0.0731 1.0742 -179.8855 -178.819 0.2212 177.9409 -1.0908 -1.2321 179.7362 179.7497 0.7576 0.9223 -178.0698 -176.9184 3.525 0.2411 -179.3155 177.7952 -1.6935 0.7323 -178.7565 178.9284 -2.0604 -1.4811 177.5301 -0.9914 179.6735 178.566 -0.7692 -0.9502 179.9422 178.5404 -0.5673 -179.4604 0.7744 -0.1317 -179.8969 -179.589 0.191 -0.4631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 335.67919999999975 AuxInfo=1/0/N:25,18,20,21,22,23,17,12,13,15,11,19,16,24,14,8,7,9,10,6,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:40ClOONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5s7;s5s8;s7;s8;s9;s2s11;s10;s4;s13s14;s12;s1s15s18;s16;s16;s20;s21;s3s22s23;s2;s4;s11;s12;s13;s15;s17;s18;s20;s21;s22;s23;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.341153 0.000000 8.699364 9.813413 0.000000 6.845449 5.026553 5.582859 0.000000 5.074079 5.541768 8.750532 4.266282 0.000000 5.962025 4.828178 6.465388 1.414785 2.852433 0.000000 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AuxInfo=1/0/N:25,18,20,21,22,23,17,12,13,15,11,19,16,24,14,8,7,9,10,6,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:40ClOONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5s7;s5s8;s7;s8;s9;s2s11;s10;s4;s13s14;s12;s1s15s18;s16;s16;s20;s21;s3s22s23;s2;s4;s11;s12;s13;s15;s17;s18;s20;s21;s22;s23;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.528559 0.000000 9.334721 9.833465 0.000000 6.994909 5.074976 5.669616 0.000000 5.173911 5.624075 9.125473 4.309438 0.000000 6.099212 4.897709 6.655232 1.406600 2.904357 0.000000 6.875989 3.706340 7.812852 2.443701 2.496674 1.440977 0.000000 4.665451 6.158848 6.875945 2.497636 2.499465 1.434484 2.472711 0.000000 6.421270 4.254574 8.958853 3.764138 1.371440 2.485900 1.457563 2.814807 0.000000 4.131848 6.402632 8.178973 3.800603 1.368843 2.483310 2.812370 1.462278 2.340432 0.000000 8.302472 2.373745 8.098800 2.888524 3.767759 2.524551 1.430942 3.808358 2.486740 4.239060 0.000000 4.095744 7.426388 6.218359 3.002760 3.768763 2.534844 3.820565 1.439295 4.245415 2.488689 5.053635 0.000000 7.569724 3.750559 10.167552 4.929076 2.402289 3.791889 2.487042 4.250864 1.436389 3.646832 2.833625 5.679554 0.000000 9.174043 1.403421 9.401832 4.285063 4.222259 3.796002 2.461199 4.932383 2.853198 5.042627 1.398554 6.271402 2.443444 0.000000 2.785710 7.813426 8.732599 4.999825 2.394012 3.799499 4.253780 2.504779 3.645304 1.441470 5.679551 2.845971 4.795429 6.437567 0.000000 7.207366 6.152029 4.245096 1.425381 5.351769 2.552816 3.712554 3.215714 4.969612 4.623097 4.101115 3.190292 6.176919 5.487391 5.613578 0.000000 8.851463 2.504357 10.378487 5.148389 3.688883 4.303982 2.864028 5.118451 2.469082 4.808406 2.463409 6.542491 1.390863 1.437860 6.067461 6.403950 0.000000 2.796876 8.626707 6.943043 4.393571 4.224129 3.801364 4.940219 2.471077 5.047494 2.859778 6.269288 1.391887 6.439278 7.395633 2.464336 4.490547 7.474221 0.000000 1.824887 8.772837 8.176957 5.208217 3.659595 4.274617 5.090001 2.841198 4.780347 2.442379 6.508732 2.433591 6.042755 7.442648 1.383543 5.538335 7.245777 1.431103 0.000000 8.224002 6.834692 3.756121 2.449481 6.646534 3.779070 4.867106 4.457414 6.201598 5.903501 5.025758 4.213776 7.350686 6.380113 6.845497 1.418799 7.440872 5.439144 6.634499 0.000000 6.813032 6.846131 3.702011 2.492898 5.455448 3.092730 4.232923 3.375333 5.277785 4.631297 4.783989 3.210348 6.518010 6.104285 5.432077 1.422774 6.878710 4.283807 5.268879 2.446799 0.000000 8.818510 8.014719 2.483510 3.748689 7.783766 4.995108 6.124099 5.507652 7.423398 6.945407 6.285446 5.042104 8.595598 7.623137 7.750254 2.459561 8.697071 6.097161 7.374560 1.411076 2.826825 0.000000 7.500217 8.029351 2.404132 3.771697 6.785508 4.490437 5.629027 4.662050 6.665008 5.889460 6.094325 4.221296 7.891660 7.395553 6.519950 2.455965 8.220841 5.073130 6.156262 2.821975 1.405756 2.449660 0.000000 8.483812 8.556093 1.407548 4.263365 7.843094 5.281755 6.444167 5.589889 7.622700 6.937670 6.745201 5.041119 8.834250 8.073061 7.605353 2.839104 9.044796 5.931781 7.159369 2.444927 2.444643 1.414916 1.414846 0.000000 11.563950 1.466023 11.236470 6.511811 6.480307 6.220237 4.920958 7.393016 5.155031 7.441138 3.717265 8.721562 4.281442 2.461232 8.796708 7.603288 2.892073 9.856792 9.866266 8.297982 8.241264 9.463828 9.419556 9.980584 0.000000 7.873037 4.501819 6.151718 1.022187 4.802386 2.060938 2.607427 3.322855 4.023447 4.505025 2.580087 3.913686 4.985141 3.913589 5.781129 2.074723 4.957798 5.296848 6.077054 2.626695 3.313933 4.003872 4.482603 4.759639 5.954218 0.000000 8.865678 2.528101 7.458947 2.610629 4.691348 2.809054 2.213129 4.227683 3.494366 4.947971 1.094779 5.279558 3.925752 2.134649 6.377725 3.635900 3.436292 6.597564 7.044924 4.345020 4.457048 5.564537 5.655392 6.129592 3.990439 2.058606 0.000000 4.939267 7.586361 5.359513 2.705999 4.676217 2.789489 4.211732 2.196479 4.930658 3.483487 5.245263 1.092326 6.350887 6.566654 3.937889 2.537308 7.049002 2.142558 3.420800 3.318855 2.723184 4.070364 3.582249 4.175836 8.959991 3.581017 5.246921 0.000000 7.521265 4.667405 11.036603 5.879623 2.577331 4.645823 3.462405 4.845241 2.162957 3.941419 3.927230 6.228084 1.094058 3.449783 4.834685 7.101746 2.172858 6.793816 6.174412 8.317763 7.350188 9.546377 8.711497 9.721988 4.962633 6.004826 5.019389 7.015305 0.000000 2.959846 8.197069 9.750810 5.940049 2.577425 4.655092 4.850350 3.481039 3.945224 2.174499 6.233034 3.938193 4.844035 6.797065 1.092558 6.626823 6.202088 3.468361 2.178316 7.888922 6.415733 8.810468 7.505279 8.638252 9.038493 6.667947 7.042652 5.030117 4.635337 0.000000 9.724297 2.782744 11.397965 6.218713 4.556661 5.397743 3.957934 6.180832 3.456485 5.767938 3.454065 7.609765 2.155097 2.206761 6.950316 7.466333 1.093939 8.497875 8.185330 8.472812 7.931432 9.723136 9.255643 10.077415 2.575526 5.973488 4.332708 8.137377 2.506446 6.965602 0.000000 2.908658 9.579015 6.777157 5.068528 5.315428 4.698364 5.929374 3.466206 6.122789 3.952678 7.208933 2.167520 7.522088 8.389018 3.442928 4.931030 8.531812 1.093522 2.192568 5.676298 4.672107 6.138534 5.202095 5.917839 10.847943 5.963010 7.442041 2.478636 7.883606 4.361461 9.565493 0.000000 8.729786 6.654990 4.649664 2.668823 6.911573 4.039016 4.993912 4.839606 6.363850 6.260757 5.004064 4.686798 7.431221 6.301363 7.265949 2.181244 7.419840 5.939412 7.113062 1.096382 3.442521 2.172386 3.918252 3.436220 8.102568 2.471755 4.265191 3.813028 8.424451 8.293134 8.417771 6.195890 0.000000 6.231458 6.659159 4.568839 2.739421 4.713417 2.820209 3.828004 2.907530 4.652754 3.935690 4.552098 2.980259 5.886179 5.782481 4.704967 2.184917 6.373691 3.941826 4.684396 3.440884 1.094007 3.920647 2.165741 3.432979 7.981820 3.652198 4.451398 2.879185 6.633084 5.614017 7.410540 4.493509 4.351054 0.000000 9.709066 8.670051 2.755062 4.621842 8.764107 5.931928 7.025098 6.478191 8.362216 7.931822 7.084204 5.965732 9.502319 8.391290 8.730452 3.449502 9.530885 6.985476 8.308380 2.174117 3.924412 1.097614 3.448384 2.187876 10.106388 4.716045 6.285071 4.941925 10.476499 9.801382 10.536010 6.940037 2.494314 5.018213 0.000000 7.509412 8.707214 2.595615 4.668539 7.163957 5.184761 6.265636 5.188505 7.159965 6.256466 6.796919 4.719884 8.369080 8.037638 6.735794 3.452848 8.767171 5.357686 6.328138 3.915683 2.180372 3.433318 1.093852 2.166536 10.046289 5.438868 6.439695 4.234010 9.115947 7.657141 9.778581 5.431329 5.011939 2.507989 4.343090 0.000000 11.612516 2.136062 11.933177 6.903779 6.503686 6.512226 5.171785 7.601976 5.230250 7.539142 4.104748 8.945616 4.224421 2.796983 8.848058 8.109717 2.884561 10.024724 9.959233 8.805408 8.828020 10.047775 10.071251 10.630915 1.107125 6.327374 4.517757 9.239374 4.776523 9.022044 2.364333 11.029166 8.529737 8.557305 10.679653 10.734166 0.000000 11.555871 2.135584 11.481517 6.908926 6.439818 6.485276 5.141047 7.566552 5.186634 7.479088 4.076884 8.937897 4.191776 2.784506 8.779650 7.950311 2.876721 10.007756 9.911179 8.767968 8.414091 9.884242 9.577473 10.258449 1.107052 6.484783 4.468357 9.258894 4.741501 8.934990 2.384180 11.028640 8.697103 8.033152 10.598101 10.099568 1.811077 0.000000 12.503336 2.046622 11.476276 7.047512 7.481547 6.942947 5.737567 8.199489 6.133934 8.371586 4.419663 9.472837 5.347860 3.331991 9.756170 8.043748 3.964224 10.668727 10.772413 8.593990 8.727383 9.696578 9.822281 10.269528 1.099753 6.396790 4.448803 9.613010 6.058601 10.051675 3.669474 11.625429 8.343229 8.566694 10.252748 10.474444 1.802784 1.803335 0.000000 10.051868 10.236019 0.989056 6.124317 9.820470 7.226884 8.382337 7.520031 9.596014 8.878421 8.583419 6.838501 10.791890 9.888202 9.465854 4.722351 10.937144 7.595060 8.887793 3.949523 4.427908 2.550436 3.246165 1.988688 11.646892 6.487578 7.864905 5.898579 11.697419 10.508230 11.951419 7.381889 4.672669 5.378666 2.401050 3.567718 12.332401 11.964084 11.821033 0.000000 0.1873123 0.1487698 0.0863170 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= 271 271 271 271 271 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 87305 LenC2= 14027 LenP2D= 43952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.73D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 269 269 269 270 270 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1489.34708249003 -1489.43075576973 -0.083673279705 -1489.53579055788 -0.105034788143 -1489.05992727433 0.475863283545 -1489.64971988307 -0.589792608740 -1489.68801906065 -0.038299177578 -1489.69356847349 -0.005549412844 -1489.69403560652 -0.000467133024 -1489.69409024502 -0.000054638498 -1489.69410688110 -0.000016636084 -1489.69418196625 -0.000075085148 -1489.69418213031 -0.000000164062 -1489.69418211883 0.000000011483 -1489.69418256624 -0.000000447415 -1489.69418270289 -0.000000136650 -1489.69418270520 -0.000000002311 -1489.69418270537 -0.000000000171 -1489.69418270545 -0.000000000075 -1489.69418270540 0.000000000050 -1489.69418271 19 1.484378708817e+03 -7.745382702410e+03 2.644586851022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93340430e+00 1.13548691e+00 7.64211089e-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 17 8 8 7 7 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 -0.030401085 -0.033252297 -0.008775286 0.008398136 0.002729494 0.002586436 0.016732124 -0.019404968 -0.008131565 -0.002138834 0.004790091 -0.012914756 -0.011583872 0.005843648 -0.004411519 0.012944127 0.003641183 0.011234443 0.010059587 0.003858615 0.002933416 -0.000339177 -0.009858493 0.001492247 -0.016048676 0.006604207 -0.005911769 -0.008190170 -0.003457910 -0.004753556 -0.006683160 -0.023923255 -0.000452293 0.018570052 0.015072917 0.006951912 -0.011779073 -0.024769952 -0.002573270 -0.000950378 0.004807574 0.000021339 0.003538176 0.025599869 -0.001191387 -0.004400685 0.007589231 0.011589639 0.016111271 0.015293588 0.004732452 -0.012223033 -0.009762040 -0.003044135 0.023840223 0.003378094 0.008651227 -0.000619616 0.003493833 0.003733668 -0.007327838 0.006902074 -0.001760039 0.001791996 0.000260555 -0.000450196 0.001383941 -0.002094609 -0.000804804 -0.002894551 0.000959329 -0.003952989 0.013322744 0.000111418 0.004507390 -0.004925011 -0.005181369 0.002407300 0.004493832 0.005162709 -0.000011858 -0.000989413 -0.001476542 -0.000563587 -0.000056156 -0.001409442 -0.000064867 0.000064773 0.000768886 0.000292293 -0.001891365 0.003842970 -0.000925515 0.000972204 -0.002628465 0.001162822 -0.001685401 0.001340429 0.002562495 -0.000925293 0.001420187 -0.000207034 0.005408327 -0.003554260 0.003881116 0.000837316 -0.001292214 -0.001929919 -0.006543201 0.005887749 0.002777984 -0.003325924 0.005112121 -0.006865391 -0.002633037 0.007786693 -0.001401248 0.000086120 -0.000191646 -0.000421194 0.033252297 0.008855205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1489.70969203176 -1489.70997638245 -0.000284350692 -1489.70997107130 0.000005311154 -1489.70997787695 -0.000006805654 -1489.71003641817 -0.000058541218 -1489.71003370366 0.000002714512 -1489.71003707853 -0.000003374866 -1489.71003703465 0.000000043875 -1489.71003719412 -0.000000159466 -1489.71003719733 -0.000000003210 -1489.71003719746 -0.000000000137 -1489.71003719751 -0.000000000045 -1489.71003719750 0.000000000011 -1489.71003720 13 1.483380320104e+03 -7.679321890295e+03 2.612036988808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698315 -18.802542 -18.798202 -14.040803 -13.989377 -9.976710 -9.973730 -9.969115 -9.965907 -9.960230 -9.959181 -9.947158 -9.943890 -9.930438 -9.928210 -9.922091 -9.921833 -9.921176 -9.919995 -9.917195 -9.916104 -9.914717 -9.913772 -9.913293 -9.911919 -9.177331 -7.003029 -6.989464 -6.989001 -0.977884 -0.975258 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57.384129 57.382446 80.070039 80.066938 105.845361 105.841341 561.926490 1.483380320104D+03 PT4918.900S Sat Dec 2 15:42:03 2017 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 Cl O O N N 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 -0.013239 -0.260213 -0.424149 -0.490107 -0.028362 0.252737 0.292711 0.226585 -0.144940 -0.122354 -0.510338 -0.282233 -0.311127 0.292873 -0.297815 0.349864 -0.350792 -0.260384 -0.157375 -0.403630 -0.281632 -0.392434 -0.360170 0.294646 -0.540318 0.300734 0.217440 0.270296 0.267771 0.286913 0.252466 0.255745 0.256229 0.272840 0.230396 0.261178 0.224632 0.225129 0.245492 0.354937 0.00000 -9.97671 -9.97373 -9.96912 -9.96591 -9.96023 -9.95918 -9.94716 -9.94389 -9.93044 -9.92821 -9.92209 -9.92183 -9.92118 -9.91999 -9.91719 -9.91610 -9.91472 -9.91377 -9.91329 -9.91192 -9.17733 -7.00303 -6.98946 -6.98900 -0.97788 -0.97526 -0.88770 -0.86246 -0.80323 -0.78609 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74383 1.22402 0.97460 1.01034 1.08786 0.92727 1.79276 1.79305 1.80173 0.22815 0.22806 0.22792 0.79541 0.79988 0.90467 0.77557 0.77618 0.96685 1.13233 0.85937 0.94472 0.90180 1.16185 0.96716 1.30083 0.37814 0.14789 0.47311 1.13231 0.85944 0.94861 0.89995 1.08421 1.18626 1.18283 0.30422 0.42557 0.40863 1.15903 0.83120 0.80753 0.77452 0.97994 1.04785 1.10655 0.16587 0.27191 0.36585 1.15975 0.83024 0.88376 0.78477 1.10471 0.93232 0.88521 0.25907 -0.08657 0.28564 1.17434 0.81383 0.75667 0.35746 0.83225 0.94184 0.79887 0.01801 -0.10799 0.17574 1.17429 0.81376 0.74668 0.47815 0.90930 0.91079 0.80295 -0.20136 -0.12752 0.21687 1.17429 0.81381 0.74770 0.44783 0.88680 0.91554 0.82292 -0.11720 -0.11211 0.17528 1.17436 0.81380 0.76402 0.40274 0.87773 0.91474 0.79389 0.16748 -0.01334 0.21113 1.17437 0.81378 0.76357 0.41597 0.90201 0.88476 0.79211 0.06537 0.07497 0.20949 1.17426 0.81402 0.73924 0.57755 0.93073 0.90153 0.81760 0.17808 0.12699 0.26653 1.17436 0.81395 0.75322 0.54563 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0.10303 -0.02170 1.17435 0.81431 0.74849 0.68823 0.96833 0.70351 0.96291 0.21916 0.06920 0.18801 0.49620 0.19649 0.51263 0.24930 0.51455 0.21504 0.51183 0.22219 0.50795 0.20345 0.51504 0.23697 0.51176 0.23116 0.51464 0.24832 0.51384 0.21581 0.51318 0.26507 0.51061 0.23382 0.51193 0.26538 0.51161 0.26391 0.51269 0.23979 0.48513 0.16139 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 Cl O O N N 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 -0.058158 -0.267204 -0.432014 -0.510258 -0.038912 0.238972 0.276090 0.245152 -0.106539 -0.096401 -0.526522 -0.315088 -0.315089 0.301894 -0.293175 0.427851 -0.354630 -0.261558 -0.119856 -0.426455 -0.310400 -0.358477 -0.345114 0.274084 -0.536499 0.307311 0.238071 0.270412 0.265975 0.288599 0.247994 0.257078 0.237042 0.270349 0.221747 0.255571 0.222685 0.224476 0.247517 0.353482 0.00000 1.91167869e+00 1.40593541e+00 9.94150869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8590 3.5735 2.5269 6.5395 -150.4784 -124.4408 -152.1308 -15.1709 10.2673 -6.6344 -8.1284 17.9092 -9.7808 -15.1709 10.2673 -6.6344 207.2781 316.1391 23.6506 56.5403 -2.8187 62.7755 31.3758 24.9336 31.8844 -23.7189 -5990.4935 -6805.5766 -540.8885 -454.9578 82.6176 -63.6844 -416.4840 -170.4189 -276.7409 -2345.6468 -1216.1412 -1552.3172 -280.0820 39.4231 65.8715 0 -1489.7100372 4.42E-9 6.339E-5 -6.0432631,13.3150319,-7.2717688,-11.2791807,7.6334638,-4.9324808 C01 [X(C20H15Cl1N2O2)] 1.9116787 1.4059354 0.9941509 @ -0.000086513 -0.000058025 -0.000025575 0.000026299 0.000008350 0.000018169 0.000037173 -0.000039889 -0.000031927 -0.000065907 -0.000070331 0.000252925 0.000053394 0.000126016 0.000001351 0.000035909 0.000170837 -0.000130090 0.000095173 -0.000071428 0.000009293 -0.000063744 -0.000055730 0.000026360 -0.000146059 -0.000024852 0.000034519 0.000096470 -0.000140897 -0.000014186 -0.000033412 -0.000023880 -0.000017222 0.000034542 0.000092085 -0.000005731 0.000029044 -0.000025875 -0.000021779 -0.000065703 0.000002922 -0.000019939 -0.000098135 0.000014940 -0.000005855 -0.000001477 -0.000038676 -0.000215805 0.000034035 0.000016860 0.000010999 -0.000116565 -0.000085336 -0.000042473 0.000239952 0.000146579 0.000085238 0.000045528 -0.000020854 0.000020656 -0.000049497 0.000029670 0.000075507 0.000004486 0.000013396 0.000030126 0.000088486 -0.000065572 0.000008216 -0.000143668 0.000094645 -0.000011458 0.000012982 0.000011612 -0.000005317 0.000008884 -0.000010067 -0.000034468 0.000000013 0.000036101 0.000005056 0.000019703 0.000003554 0.000001352 0.000003806 0.000027041 0.000006768 0.000006890 -0.000022481 0.000002494 -0.000023133 -0.000032834 -0.000004895 0.000013023 0.000020824 0.000000307 -0.000007166 -0.000010089 -0.000010258 0.000017834 -0.000011986 -0.000008382 -0.000012569 -0.000001424 -0.000014059 -0.000017950 0.000010478 0.000002713 0.000017078 -0.000006127 -0.000007867 0.000006561 -0.000006264 0.000018429 0.000002538 -0.000001665 0.000000603 0.000001694 -0.000001628 0.000016204 335.67919999999975 AuxInfo=1/0/N:25,18,20,21,22,23,17,12,13,15,11,19,16,24,14,8,7,9,10,6,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:40ClOONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5s7;s5s8;s7;s8;s9;s2s11;s10;s4;s13s14;s12;s1s15s18;s16;s16;s20;s21;s3s22s23;s2;s4;s11;s12;s13;s15;s17;s18;s20;s21;s22;s23;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000224185 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H15ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.67919999999975 0 1 AuxInfo=1/0/N:25,18,20,21,22,23,17,12,13,15,11,19,16,24,14,8,7,9,10,6,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:40ClOONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5s7;s5s8;s7;s8;s9;s2s11;s10;s4;s13s14;s12;s1s15s18;s16;s16;s20;s21;s3s22s23;s2;s4;s11;s12;s13;s15;s17;s18;s20;s21;s22;s23;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18115.inp" -scrdir="/scratch/" chk=000224185-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 000224185 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 35 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 (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| 0.000252 0.000082 0.046268 0.012572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.815730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2094.1945820195 288 672 288 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 40 40 40 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 0 335.67919999999975 AuxInfo=1/0/N:25,18,20,21,22,23,17,12,13,15,11,19,16,24,14,8,7,9,10,6,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:40ClOONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5s7;s5s8;s7;s8;s9;s2s11;s10;s4;s13s14;s12;s1s15s18;s16;s16;s20;s21;s3s22s23;s2;s4;s11;s12;s13;s15;s17;s18;s20;s21;s22;s23;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.528559 0.000000 9.334721 9.833465 0.000000 6.994909 5.074976 5.669616 0.000000 5.173911 5.624074 9.125473 4.309437 0.000000 6.099212 4.897709 6.655232 1.406600 2.904356 0.000000 6.875989 3.706340 7.812852 2.443701 2.496674 1.440976 0.000000 4.665451 6.158848 6.875945 2.497636 2.499465 1.434484 2.472711 0.000000 6.421270 4.254574 8.958852 3.764138 1.371439 2.485900 1.457563 2.814807 0.000000 4.131848 6.402632 8.178973 3.800602 1.368844 2.483309 2.812370 1.462278 2.340432 0.000000 8.302472 2.373745 8.098800 2.888524 3.767759 2.524551 1.430943 3.808358 2.486740 4.239061 0.000000 4.095745 7.426388 6.218359 3.002760 3.768763 2.534844 3.820564 1.439294 4.245414 2.488689 5.053635 0.000000 7.569724 3.750558 10.167552 4.929076 2.402289 3.791889 2.487043 4.250864 1.436390 3.646832 2.833625 5.679554 0.000000 9.174043 1.403421 9.401832 4.285063 4.222258 3.796002 2.461199 4.932383 2.853198 5.042627 1.398554 6.271402 2.443444 0.000000 2.785711 7.813425 8.732599 4.999825 2.394012 3.799498 4.253779 2.504779 3.645304 1.441470 5.679551 2.845972 4.795428 6.437566 0.000000 7.207366 6.152030 4.245096 1.425381 5.351769 2.552816 3.712553 3.215714 4.969611 4.623096 4.101115 3.190291 6.176919 5.487392 5.613577 0.000000 8.851463 2.504356 10.378487 5.148389 3.688882 4.303982 2.864028 5.118451 2.469082 4.808407 2.463408 6.542490 1.390863 1.437859 6.067460 6.403950 0.000000 2.796877 8.626706 6.943043 4.393570 4.224129 3.801363 4.940218 2.471076 5.047493 2.859777 6.269288 1.391887 6.439277 7.395632 2.464336 4.490547 7.474220 0.000000 1.824887 8.772837 8.176957 5.208217 3.659596 4.274617 5.090001 2.841197 4.780347 2.442379 6.508733 2.433592 6.042755 7.442648 1.383543 5.538335 7.245777 1.431103 0.000000 8.224002 6.834692 3.756121 2.449481 6.646534 3.779070 4.867105 4.457413 6.201597 5.903500 5.025757 4.213776 7.350685 6.380113 6.845497 1.418800 7.440872 5.439144 6.634499 0.000000 6.813032 6.846131 3.702011 2.492897 5.455448 3.092730 4.232922 3.375334 5.277785 4.631297 4.783989 3.210348 6.518010 6.104285 5.432078 1.422774 6.878709 4.283807 5.268879 2.446799 0.000000 8.818510 8.014719 2.483510 3.748688 7.783765 4.995107 6.124098 5.507652 7.423397 6.945406 6.285446 5.042104 8.595597 7.623137 7.750254 2.459560 8.697070 6.097161 7.374559 1.411076 2.826824 0.000000 7.500218 8.029351 2.404132 3.771697 6.785508 4.490437 5.629026 4.662050 6.665008 5.889459 6.094325 4.221296 7.891660 7.395554 6.519950 2.455965 8.220841 5.073130 6.156261 2.821976 1.405756 2.449660 0.000000 8.483812 8.556093 1.407548 4.263365 7.843094 5.281755 6.444166 5.589889 7.622699 6.937669 6.745200 5.041119 8.834249 8.073061 7.605353 2.839104 9.044795 5.931781 7.159369 2.444928 2.444643 1.414917 1.414846 0.000000 11.563951 1.466023 11.236469 6.511811 6.480307 6.220237 4.920959 7.393017 5.155031 7.441138 3.717265 8.721562 4.281443 2.461232 8.796707 7.603288 2.892073 9.856792 9.866267 8.297982 8.241263 9.463827 9.419556 9.980584 0.000000 7.873037 4.501819 6.151718 1.022186 4.802385 2.060938 2.607426 3.322855 4.023446 4.505024 2.580087 3.913685 4.985141 3.913590 5.781128 2.074723 4.957798 5.296847 6.077054 2.626695 3.313933 4.003871 4.482603 4.759639 5.954218 0.000000 8.865679 2.528101 7.458947 2.610629 4.691348 2.809055 2.213129 4.227684 3.494366 4.947971 1.094779 5.279558 3.925752 2.134650 6.377725 3.635900 3.436292 6.597563 7.044924 4.345020 4.457047 5.564536 5.655391 6.129591 3.990439 2.058606 0.000000 4.939267 7.586361 5.359513 2.705999 4.676217 2.789489 4.211732 2.196479 4.930658 3.483486 5.245264 1.092325 6.350887 6.566655 3.937889 2.537308 7.049002 2.142558 3.420800 3.318855 2.723184 4.070364 3.582249 4.175836 8.959991 3.581017 5.246921 0.000000 7.521265 4.667405 11.036603 5.879623 2.577331 4.645823 3.462406 4.845241 2.162957 3.941419 3.927231 6.228084 1.094058 3.449783 4.834685 7.101746 2.172858 6.793815 6.174412 8.317763 7.350188 9.546377 8.711497 9.721988 4.962634 6.004826 5.019389 7.015305 0.000000 2.959846 8.197068 9.750810 5.940049 2.577426 4.655091 4.850350 3.481039 3.945225 2.174499 6.233034 3.938193 4.844035 6.797065 1.092558 6.626822 6.202089 3.468360 2.178316 7.888922 6.415733 8.810468 7.505279 8.638252 9.038493 6.667946 7.042652 5.030117 4.635337 0.000000 9.724297 2.782744 11.397965 6.218713 4.556660 5.397743 3.957934 6.180832 3.456485 5.767939 3.454065 7.609765 2.155097 2.206760 6.950315 7.466333 1.093939 8.497875 8.185330 8.472812 7.931432 9.723135 9.255643 10.077415 2.575526 5.973488 4.332709 8.137377 2.506446 6.965602 0.000000 2.908659 9.579014 6.777157 5.068528 5.315428 4.698363 5.929373 3.466205 6.122788 3.952677 7.208933 2.167520 7.522087 8.389018 3.442928 4.931029 8.531812 1.093522 2.192568 5.676297 4.672106 6.138533 5.202095 5.917838 10.847943 5.963009 7.442040 2.478635 7.883605 4.361461 9.565493 0.000000 8.729786 6.654991 4.649663 2.668823 6.911573 4.039015 4.993912 4.839605 6.363849 6.260756 5.004064 4.686797 7.431221 6.301363 7.265949 2.181244 7.419840 5.939412 7.113062 1.096381 3.442520 2.172385 3.918252 3.436219 8.102568 2.471755 4.265190 3.813027 8.424450 8.293134 8.417771 6.195889 0.000000 6.231458 6.659158 4.568840 2.739421 4.713416 2.820208 3.828003 2.907529 4.652753 3.935689 4.552098 2.980258 5.886178 5.782480 4.704967 2.184916 6.373690 3.941826 4.684395 3.440884 1.094008 3.920647 2.165742 3.432979 7.981819 3.652197 4.451398 2.879185 6.633084 5.614016 7.410539 4.493508 4.351053 0.000000 9.709067 8.670051 2.755061 4.621841 8.764107 5.931928 7.025097 6.478191 8.362215 7.931821 7.084203 5.965731 9.502319 8.391290 8.730452 3.449502 9.530885 6.985476 8.308380 2.174118 3.924411 1.097614 3.448384 2.187876 10.106387 4.716045 6.285070 4.941925 10.476499 9.801381 10.536009 6.940036 2.494313 5.018213 0.000000 7.509413 8.707214 2.595615 4.668538 7.163957 5.184761 6.265636 5.188505 7.159964 6.256465 6.796919 4.719884 8.369080 8.037639 6.735795 3.452847 8.767171 5.357686 6.328138 3.915683 2.180372 3.433318 1.093851 2.166535 10.046289 5.438867 6.439694 4.234010 9.115948 7.657141 9.778581 5.431329 5.011938 2.507990 4.343089 0.000000 11.612517 2.136062 11.933177 6.903779 6.503686 6.512226 5.171785 7.601976 5.230250 7.539142 4.104749 8.945616 4.224422 2.796983 8.848058 8.109718 2.884560 10.024724 9.959233 8.805407 8.828020 10.047774 10.071251 10.630915 1.107125 6.327375 4.517758 9.239374 4.776524 9.022045 2.364333 11.029166 8.529738 8.557305 10.679653 10.734166 0.000000 11.555871 2.135584 11.481517 6.908926 6.439817 6.485276 5.141047 7.566552 5.186634 7.479088 4.076884 8.937896 4.191776 2.784505 8.779649 7.950311 2.876721 10.007755 9.911179 8.767968 8.414091 9.884242 9.577473 10.258449 1.107052 6.484783 4.468357 9.258894 4.741501 8.934990 2.384180 11.028639 8.697103 8.033151 10.598101 10.099567 1.811077 0.000000 12.503337 2.046623 11.476276 7.047513 7.481547 6.942948 5.737568 8.199490 6.133935 8.371587 4.419664 9.472837 5.347861 3.331991 9.756170 8.043748 3.964224 10.668727 10.772413 8.593990 8.727383 9.696578 9.822282 10.269528 1.099754 6.396790 4.448804 9.613011 6.058602 10.051676 3.669475 11.625429 8.343229 8.566694 10.252748 10.474444 1.802784 1.803336 0.000000 10.051868 10.236019 0.989055 6.124317 9.820470 7.226884 8.382336 7.520031 9.596013 8.878420 8.583419 6.838500 10.791890 9.888202 9.465853 4.722351 10.937143 7.595060 8.887793 3.949524 4.427907 2.550436 3.246165 1.988688 11.646892 6.487578 7.864905 5.898579 11.697419 10.508230 11.951419 7.381888 4.672669 5.378666 2.401050 3.567718 12.332401 11.964084 11.821033 0.000000 C20H15ClN2O2 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 0 335.67919999999975 AuxInfo=1/0/N:25,18,20,21,22,23,17,12,13,15,11,19,16,24,14,8,7,9,10,6,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:40ClOONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5s7;s5s8;s7;s8;s9;s2s11;s10;s4;s13s14;s12;s1s15s18;s16;s16;s20;s21;s3s22s23;s2;s4;s11;s12;s13;s15;s17;s18;s20;s21;s22;s23;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1873123 0.1487698 0.0863170 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= 17020 NPrTT= 87305 LenC2= 14027 LenP2D= 43952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.73D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 269 270 270 270 270 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1489.38284123359 -1489.49899460342 -0.116153369837 -1489.53668807617 -0.037693472751 -1488.97922646687 0.557461609304 -1489.65088260373 -0.671656136859 -1489.70640998803 -0.055527384305 -1489.70963312572 -0.003223137689 -1489.70984971219 -0.000216586470 -1489.70998840282 -0.000138690624 -1489.70999711568 -0.000008712867 -1489.71010016962 -0.000103053941 -1489.71011386548 -0.000013695858 -1489.71010768789 0.000006177592 -1489.71011428392 -0.000006596031 -1489.71011457614 -0.000000292222 -1489.71011458053 -0.000000004391 -1489.71011458066 -0.000000000124 -1489.71011458072 -0.000000000065 -1489.71011458068 0.000000000041 -1489.71011458 19 1.483380152073e+03 -7.679321876086e+03 2.612037027412e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271390 IEndB= 271390 NGot= 402653184 MDV= 402481667 LenX= 402481667 LenY= 402398282 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652492 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= 720000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 1.56D+03 2.35D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 3.78D+02 3.02D+00. 120 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.69D+00 1.44D-01. 120 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 1.65D-03 4.69D-03. 101 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 3.91D-07 5.96D-05. 17 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 4.44D-11 8.72D-07. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 7.93D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 601 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 427.986 0.179 343.332 -5.843 23.994 137.749 867.560 -20.866 722.856 -18.680 94.770 269.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6654.800S Sat Dec 2 16:10:02 2017 -100.69831 -18.80254 -18.79819 -14.04080 -13.98938 -9.97670 -9.97373 -9.96911 -9.96590 -9.96024 -9.95919 -9.94716 -9.94389 -9.93044 -9.92820 -9.92209 -9.92184 -9.92118 -9.91999 -9.91720 -9.91611 -9.91472 -9.91378 -9.91330 -9.91191 -9.17733 -7.00302 -6.98946 -6.98900 -0.97789 -0.97525 -0.88770 -0.86247 -0.80323 -0.78610 -0.77641 -0.75379 -0.72463 -0.70086 -0.69221 -0.68029 -0.67847 -0.66919 -0.63506 -0.60609 -0.58447 -0.57248 -0.56307 -0.54876 -0.54433 -0.51158 -0.50371 -0.49852 -0.48949 -0.47221 -0.45224 -0.44300 -0.43296 -0.42533 -0.42226 -0.41243 -0.40744 -0.40016 -0.39377 -0.39263 -0.39069 -0.37913 -0.37595 -0.37093 -0.36727 -0.36549 -0.34831 -0.34352 -0.33840 -0.33320 -0.32490 -0.32111 -0.31689 -0.30589 -0.29746 -0.28977 -0.28207 -0.26426 -0.25977 -0.24620 -0.23957 -0.22813 -0.21769 -0.20533 -0.19376 -0.16962 -0.10382 -0.05362 -0.05000 -0.03904 -0.03000 -0.00959 -0.00688 0.01193 0.02536 0.03395 0.05003 0.07815 0.08249 0.08779 0.09542 0.10165 0.11148 0.12876 0.13269 0.13560 0.13756 0.14083 0.14784 0.14877 0.15499 0.15761 0.16038 0.16252 0.16723 0.16967 0.17694 0.19120 0.19230 0.20223 0.21157 0.22036 0.22366 0.22744 0.23551 0.24201 0.25047 0.25966 0.26566 0.26806 0.27133 0.27682 0.28156 0.28462 0.29035 0.29468 0.29806 0.30377 0.30921 0.31424 0.31865 0.32913 0.33401 0.33564 0.33818 0.33908 0.34612 0.35306 0.35442 0.35995 0.36307 0.36642 0.37301 0.37447 0.37738 0.38251 0.38692 0.38855 0.39164 0.40307 0.40420 0.40979 0.41632 0.41686 0.42765 0.42825 0.43479 0.44123 0.44754 0.45010 0.45581 0.46328 0.47618 0.48435 0.49303 0.50362 0.50652 0.51174 0.52172 0.53990 0.55186 0.55666 0.56751 0.57503 0.58725 0.60031 0.60897 0.61583 0.62324 0.63137 0.64029 0.64602 0.65353 0.66279 0.67861 0.68148 0.68862 0.69473 0.70567 0.71032 0.71932 0.73022 0.73477 0.74794 0.75882 0.77849 0.78336 0.80177 0.81512 0.82946 0.85047 0.85595 0.88042 0.90000 0.90282 0.92028 0.93305 0.94629 0.95626 0.96563 0.96983 0.97856 0.98866 1.00224 1.01073 1.01920 1.03271 1.03735 1.03823 1.04508 1.06380 1.07789 1.09284 1.11374 1.12841 1.13947 1.14667 1.15518 1.16126 1.20063 1.21559 1.25321 1.25988 1.27918 1.33720 1.35833 1.36921 1.45490 1.46005 1.48240 1.50670 1.55362 1.72495 1.78402 5.87985 5.91370 5.91661 8.81725 22.24615 22.31030 22.43101 22.49803 22.50379 22.51718 22.55516 22.56163 22.56540 22.60156 22.61581 22.63772 22.67357 22.69808 22.70717 22.72217 22.75590 22.76157 22.77707 22.79630 31.54913 31.58529 41.51480 41.54956 217.71962 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 Cl O O N N 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 -0.058130 -0.267269 -0.432018 -0.510208 -0.038873 0.239030 0.276042 0.245178 -0.106598 -0.096611 -0.526533 -0.315232 -0.315011 0.302241 -0.293107 0.427745 -0.354815 -0.261490 -0.119881 -0.426436 -0.310411 -0.358535 -0.345090 0.274131 -0.536500 0.307313 0.238129 0.270498 0.265945 0.288571 0.247980 0.257053 0.237033 0.270399 0.221747 0.255579 0.222671 0.224475 0.247523 0.353464 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O N N C C C C C C C C C C C C C C C C C C C C -0.058130 -0.267269 -0.078554 -0.202894 -0.038873 0.239030 0.276042 0.245178 -0.106598 -0.096611 -0.288403 -0.044734 -0.049066 0.302241 -0.004535 0.427745 -0.106835 -0.004437 -0.119881 -0.189402 -0.040012 -0.136787 -0.089511 0.274131 0.158168 0.00000 -1.25458819e+00 -2.11333824e+00 -7.61700313e-01 4.27985566e+02 1.78788952e-01 3.43332082e+02 -5.84297989e+00 2.39936379e+01 1.37748508e+02 -0.0018 0.0005 0.0008 4.3189 5.3818 8.6496 28.3601 37.3672 40.5429 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3470 37.3015 40.5111 46.4612 81.0866 106.3029 113.0255 118.6194 135.9418 174.2163 201.5538 220.8052 231.0209 254.2574 261.3028 275.2850 292.0710 332.2762 336.5111 347.7860 381.1833 394.7012 408.4474 410.5035 417.1489 439.7275 471.6381 483.0470 502.9269 513.1534 524.7734 539.2877 559.2034 591.5944 611.3661 635.1803 638.7157 649.8180 676.8713 699.1748 714.4967 730.9716 746.6575 763.3504 774.6261 795.4034 810.5126 820.9603 828.9802 829.3874 857.3152 874.4947 890.9344 902.2321 912.6968 951.8322 955.9421 958.0718 968.4510 997.8935 1011.0721 1058.1568 1084.6971 1106.0978 1111.2848 1126.0508 1142.4315 1146.5587 1165.3936 1177.9187 1197.0243 1215.1547 1237.3560 1242.6147 1262.3837 1273.2754 1282.9176 1311.1658 1321.5686 1367.8396 1383.6372 1393.7116 1415.9499 1425.2284 1433.6327 1437.5102 1453.8029 1469.8972 1473.1628 1476.8321 1492.8115 1506.8001 1519.7257 1543.6452 1550.5329 1599.1977 1604.0336 1631.6128 1634.3050 2963.5234 3053.4394 3115.7349 3127.0226 3139.8737 3145.7147 3152.3041 3154.5026 3161.4734 3173.9121 3176.2843 3181.0212 3183.2910 3523.9044 3585.3652 6.5322 5.1074 5.5712 4.8573 3.7790 5.0368 5.1074 5.9551 6.4444 5.5158 6.2634 1.5100 4.9380 7.9547 3.2601 3.8817 5.1595 1.1114 5.5089 4.3701 5.6126 6.3742 3.5318 3.0723 4.4871 5.3678 2.9315 3.2296 2.0276 2.5701 6.6132 3.7244 3.3604 6.0837 4.6054 7.3526 6.5292 5.8751 6.5289 4.4561 5.3059 3.3119 6.2752 4.5952 1.9762 1.4434 1.7769 4.3895 1.5907 1.9683 2.4009 3.4848 1.5105 5.1994 1.4109 3.4955 1.5722 1.3555 1.3389 2.7788 3.2964 2.1820 3.6009 1.4546 1.2556 1.6636 1.3576 1.5164 1.3662 1.1029 2.4177 1.6412 2.6045 2.2402 1.7103 2.6192 3.2583 1.6136 2.2199 3.1239 4.6182 4.5374 4.2476 3.5118 2.0351 2.2176 2.4535 1.0516 1.1206 2.5314 2.9131 3.1603 6.7342 8.4689 4.0158 6.0729 5.6518 6.5350 6.8637 1.0328 1.1043 1.0876 1.0995 1.0966 1.0902 1.0869 1.0884 1.0873 1.0973 1.0970 1.0943 1.0959 1.0745 1.0661 0.0031 0.0042 0.0054 0.0062 0.0146 0.0335 0.0384 0.0494 0.0702 0.0986 0.1499 0.0434 0.1553 0.3030 0.1312 0.1733 0.2593 0.0723 0.3675 0.3114 0.4805 0.5851 0.3472 0.3050 0.4600 0.6115 0.3842 0.4440 0.3022 0.3987 1.0730 0.6382 0.6191 1.2545 1.0142 1.7478 1.5694 1.4617 1.7624 1.2835 1.5959 1.0426 2.0612 1.5776 0.6987 0.5380 0.6877 1.7430 0.6440 0.7977 1.0397 1.5701 0.7064 2.4937 0.6924 1.8659 0.8465 0.7331 0.7399 1.6303 1.9854 1.4395 2.4962 1.0485 0.9136 1.2428 1.0439 1.1745 1.0932 0.9016 2.0411 1.4279 2.3495 2.0380 1.6059 2.5019 3.1597 1.6344 2.2843 3.4437 5.2092 5.1928 5.0175 4.2028 2.4645 2.7000 3.0553 1.3387 1.4329 3.2530 3.8249 4.2276 9.1636 11.8897 5.6883 9.1506 8.5676 10.2501 10.8012 5.3442 6.0661 6.2204 6.3346 6.3697 6.3563 6.3638 6.3814 6.4032 6.5127 6.5207 6.5243 6.5428 7.8617 8.0742 0.3556 0.4758 0.7382 0.9659 5.3437 0.2757 1.3410 2.2065 0.8194 1.4380 5.8800 0.1946 1.5918 5.4825 2.0174 2.7265 0.6391 133.1200 5.2610 33.8467 3.3939 10.5712 14.0535 0.6392 1.1045 6.1828 11.6453 74.0878 60.4790 13.0830 22.1378 47.6416 39.6153 1.5176 0.3034 5.8442 4.2357 1.3819 3.9038 4.2570 2.5692 1.5420 33.7808 12.8606 17.3141 26.1066 52.4744 16.3439 41.1236 24.2153 16.3798 32.8401 21.4619 60.9474 1.4404 33.3104 5.8717 4.8915 0.7271 2.8310 60.8092 35.1650 14.5008 110.1800 0.1727 24.8776 223.9865 31.8647 16.1489 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