Gaussian 09 GINC-KIMIK2123 CBGUSER 000043578 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 285.64039999999983 0 1 AuxInfo=1/0/N:17,18,19,20,11,13,8,14,15,16,12,6,21,5,7,10,9,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:33ClOON2C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7;s3s9;s5;s8;s10s11;s4s6;s4s7;s2s3;s12;s12;s17;s18;s1s19s20;s8;s8;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20404.inp" -scrdir="/scratch/" chk=000043578.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000043578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 16 16 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 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 9 16 10 16 14 15 6 7 11 8 14 9 15 12 22 23 10 13 13 24 17 18 25 26 27 28 29 19 30 20 31 21 32 21 33 1.7209 1.3633 1.441 1.361 1.4407 1.3506 1.3513 1.3993 1.4123 1.4152 1.493 1.3874 1.3935 1.3988 1.5103 1.0988 1.0947 1.3762 1.3787 1.3981 1.0829 1.3855 1.3857 1.0844 1.0861 1.0861 1.0961 1.096 1.3948 1.0812 1.3949 1.0861 1.3949 1.0871 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 14 6 6 7 5 5 8 5 5 9 6 6 6 12 12 22 2 2 7 3 3 9 5 5 13 8 8 17 10 10 11 4 4 6 4 4 7 2 2 2 3 3 28 12 12 19 12 12 20 17 17 21 18 18 21 1 1 19 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 16 15 7 11 11 8 14 14 9 15 15 12 22 23 22 23 23 7 10 10 9 13 13 13 24 24 17 18 18 11 25 25 6 26 26 7 27 27 3 28 29 28 29 29 19 30 30 20 31 31 21 32 32 21 33 33 19 20 20 101.2525 101.0197 116.3978 118.5486 121.91 119.5414 122.86 118.6084 118.5316 117.7696 117.8802 124.3502 106.737 110.5179 113.7631 109.9759 111.8946 103.9783 126.3323 111.9264 121.7413 112.5293 125.6329 121.8378 121.2314 122.7426 115.8885 119.3382 119.3166 121.3451 117.8785 121.3799 120.7346 124.356 114.1039 121.5395 124.209 114.3933 121.3977 113.2721 108.6739 108.6837 108.7065 108.7048 108.7121 119.3245 122.9379 117.6724 119.3274 121.3982 119.2738 120.0084 119.2198 120.769 119.9992 119.1913 120.8094 120.0016 120.0031 119.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 9 16 16 10 10 10 15 15 14 14 7 7 11 11 6 6 11 11 6 6 7 7 5 5 5 14 14 14 5 5 8 8 5 5 15 15 5 5 9 9 6 6 22 22 23 23 2 2 7 7 3 3 9 9 5 5 24 24 8 8 18 18 8 8 17 17 12 12 30 30 12 12 31 31 17 17 32 32 18 18 33 33 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 16 16 16 10 10 16 16 16 14 14 15 15 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 10 3 28 29 9 13 2 28 29 6 26 7 27 8 14 8 14 9 15 9 15 13 24 13 24 12 22 23 12 22 23 4 26 4 26 2 10 2 10 4 27 4 27 17 18 17 18 17 18 3 13 3 13 11 25 11 25 10 25 10 25 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 1 20 1 20 1 19 1 19 179.9844 0.0222 -0.0096 -120.9327 120.9181 0.0202 179.9742 -0.0061 120.8985 -120.9219 -0.0141 179.7115 -0.0041 -179.9995 -179.93 -0.0012 0.0627 179.9915 179.9886 -0.015 -0.0042 179.9922 -179.9904 -4.4301 0.0022 175.5625 -90.069 150.364 33.8395 90.0021 -29.5649 -146.0893 0.0167 -179.6893 179.9487 0.2426 -179.9803 -0.0215 0.0236 179.9824 0.0184 -179.9865 -179.9855 0.0096 89.9973 -89.924 -150.0859 29.9929 -35.0566 145.0221 -0.0292 -179.9851 -179.9934 0.0507 179.9991 0.9564 -0.0509 -179.0936 0.0247 179.0739 -175.825 3.2242 -179.9323 3.0744 -0.0127 -177.0061 179.9392 -0.3488 0.0196 179.7316 0.0044 -179.3932 177.1552 -2.2424 -0.0181 179.9511 -179.7363 0.2329 179.9466 -0.0032 -0.6653 179.3849 -179.9397 0.0101 0.0917 -179.9585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61202 LenC2= 10332 LenP2D= 33717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.52D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00771 0.01333 0.01627 0.01686 0.01859 0.01941 0.02035 0.02048 0.02074 0.02146 0.02152 0.02156 0.02162 0.02166 0.02177 0.02193 0.02225 0.02234 0.02260 0.02286 0.02297 0.02313 0.02346 0.02422 0.02660 0.05841 0.06320 0.07549 0.09502 0.10497 0.11630 0.11865 0.13644 0.14684 0.15223 0.15539 0.15982 0.16002 0.16009 0.16031 0.16049 0.18303 0.20895 0.21789 0.22548 0.23048 0.23326 0.23422 0.23619 0.24668 0.24784 0.24858 0.25007 0.25038 0.26249 0.28584 0.30279 0.32272 0.33824 0.33929 0.34123 0.34255 0.34486 0.35165 0.35195 0.35246 0.35278 0.35303 0.35488 0.35863 0.36017 0.36978 0.38289 0.39219 0.40136 0.40957 0.42428 0.43025 0.43633 0.44191 0.45521 0.46194 0.46681 0.46976 0.47309 0.48116 0.48387 0.49345 0.49885 0.51737 0.53319 0.54134 RFO step: Lambda=-2.39924379D-08. 1 2 0.00045395 0.00000009 0.00000007 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.45051 2.67512 2.82072 2.67861 2.81424 2.62107 2.53970 2.73241 2.75437 2.71068 2.87576 2.64741 2.67257 2.71244 2.89564 2.09426 2.09375 2.63423 2.66475 2.65714 2.06510 2.67860 2.67924 2.06518 2.07228 2.07047 2.08553 2.08440 2.67110 2.07309 2.66900 2.07070 2.65924 2.06703 2.66104 2.06729 1.83655 1.83768 2.04772 2.03729 2.15567 2.09020 2.13078 2.06355 2.08872 2.03458 2.08352 2.16508 2.01773 1.88121 1.91702 1.89315 1.89907 1.84801 2.21265 1.93693 2.13359 1.93541 2.21595 2.13180 2.12506 2.08310 2.07489 2.09875 2.11567 2.06808 2.05112 2.10726 2.12480 2.18546 2.00295 2.09477 2.14880 2.04310 2.09129 1.87794 1.89992 1.90006 1.90462 1.90458 1.97435 2.11690 2.09034 2.07594 2.11409 2.08839 2.08069 2.06991 2.11043 2.10285 2.07308 2.10841 2.10169 2.07869 2.08018 2.12431 3.13133 -0.01316 0.02089 -2.04097 2.08279 0.01327 -3.13433 -0.02092 2.03791 -2.07989 -0.00661 3.13158 0.00122 -3.13888 -3.12048 0.00343 0.01418 3.13809 3.13045 -0.00822 -0.00449 3.14003 -3.12939 0.03038 0.00507 -3.11833 -1.18191 2.98048 0.97484 1.97762 -0.14318 -2.14882 0.00414 -3.13388 3.12849 -0.00953 3.13906 0.00067 -0.00561 3.13919 0.00613 -3.13699 -3.13230 0.00777 2.49661 -0.68526 -1.67220 1.42911 0.33048 -2.85139 -0.00005 -3.13597 3.13879 0.00287 -3.13737 -0.00071 -0.00241 3.13425 -0.00158 -3.13818 3.12192 -0.01469 3.09969 -0.03727 -0.00271 -3.13967 -3.10031 0.04749 0.00169 -3.13369 0.00194 -3.14145 3.13895 -0.00445 0.00004 -3.14051 3.13545 -0.00510 3.13919 -0.00013 -0.00062 -3.13993 -3.14016 -0.00084 0.00040 3.13972 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 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 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00002 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 -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 0.00000 0.00000 -0.00008 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00007 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00004 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00004 -0.00006 0.00005 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00003 0.00001 -0.00004 0.00003 -0.00004 0.00002 0.00000 0.00004 -0.00004 0.00005 0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00006 0.00002 0.00005 0.00001 0.00010 0.00008 0.00007 0.00002 0.00003 0.00010 0.00016 0.00022 0.00007 0.00006 -0.00005 -0.00006 -0.00007 -0.00001 0.00006 0.00012 0.00005 0.00002 0.00004 -0.00001 -0.00005 -0.00003 -0.00019 -0.00017 -0.00013 -0.00010 -0.00004 0.00002 -0.00002 0.00003 -0.00015 -0.00009 -0.00017 -0.00011 0.00029 0.00026 0.00030 0.00028 0.00029 0.00026 0.00002 0.00005 -0.00003 0.00001 0.00005 -0.00002 0.00000 -0.00006 -0.00003 0.00003 -0.00010 -0.00003 0.00003 0.00014 0.00006 0.00017 -0.00004 -0.00009 -0.00006 -0.00012 0.00001 0.00005 -0.00010 -0.00006 0.00000 0.00004 0.00006 0.00010 -0.00008 -0.00008 -0.00011 -0.00011 0.00007 0.00007 0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00006 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00006 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00007 0.00000 0.00007 0.00001 -0.00007 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00005 -0.00006 0.00001 0.00006 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00004 -0.00003 0.00003 0.00000 -0.00006 0.00006 0.00005 0.00005 -0.00010 0.00002 0.00007 -0.00009 -0.00004 -0.00007 0.00010 -0.00008 0.00008 0.00000 0.00007 0.00007 -0.00009 -0.00006 -0.00011 -0.00003 -0.00001 0.00007 0.00008 0.00008 -0.00005 0.00015 -0.00017 0.00044 -0.00008 -0.00010 -0.00010 -0.00011 -0.00007 -0.00010 -0.00005 -0.00008 0.00005 -0.00002 0.00003 -0.00004 0.00022 0.00022 0.00022 0.00024 0.00024 0.00023 0.00018 -0.00002 0.00017 -0.00004 0.00006 0.00006 0.00009 0.00009 0.00025 -0.00038 0.00021 -0.00042 0.00005 0.00008 -0.00002 0.00001 0.00006 0.00008 -0.00003 -0.00005 -0.00003 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00005 0.00005 0.00003 0.00005 0.00001 0.00002 -0.00001 0.00004 0.00002 0.00007 -0.00004 -0.00005 -0.00006 -0.00006 -0.00001 -0.00008 -0.00006 -0.00013 -0.00004 0.00006 -0.00004 0.00006 0.00007 -0.00003 0.00014 0.00004 -0.00005 0.00000 -0.00004 -0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00000 -0.00001 -0.00004 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00010 -0.00013 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00010 0.00001 0.00010 0.00001 0.00011 0.00001 -0.00010 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00004 -0.00007 0.00003 0.00009 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00004 -0.00003 0.00005 -0.00002 0.00001 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00005 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00006 0.00008 0.00004 0.00008 -0.00013 0.00005 0.00008 -0.00013 -0.00001 -0.00011 0.00012 -0.00009 0.00013 -0.00004 0.00012 0.00007 -0.00010 -0.00009 -0.00011 -0.00005 -0.00007 0.00009 0.00013 0.00008 0.00006 0.00023 -0.00010 0.00046 -0.00005 0.00000 0.00006 0.00011 0.00001 -0.00004 -0.00010 -0.00015 -0.00002 -0.00003 0.00009 0.00008 0.00028 0.00024 0.00026 0.00023 0.00019 0.00021 -0.00001 -0.00019 0.00004 -0.00014 0.00002 0.00008 0.00007 0.00013 0.00010 -0.00048 0.00005 -0.00053 0.00034 0.00034 0.00029 0.00029 0.00034 0.00034 -0.00001 0.00000 -0.00006 -0.00004 0.00005 -0.00002 0.00003 -0.00003 -0.00005 0.00001 -0.00005 0.00002 0.00007 0.00019 0.00006 0.00019 -0.00004 -0.00005 -0.00004 -0.00005 -0.00003 -0.00001 -0.00016 -0.00013 -0.00001 -0.00003 0.00000 -0.00002 -0.00012 -0.00002 -0.00015 -0.00005 0.00014 0.00004 0.00017 0.00007 3.45046 2.67512 2.82068 2.67858 2.81425 2.62110 2.53971 2.73240 2.75434 2.71065 2.87581 2.64740 2.67257 2.71243 2.89560 2.09428 2.09373 2.63425 2.66474 2.65716 2.06510 2.67870 2.67911 2.06518 2.07229 2.07047 2.08553 2.08440 2.67099 2.07311 2.66910 2.07070 2.65935 2.06704 2.66094 2.06729 1.83657 1.83768 2.04770 2.03730 2.15567 2.09019 2.13076 2.06354 2.08874 2.03459 2.08352 2.16508 2.01769 1.88114 1.91705 1.89324 1.89907 1.84802 2.21265 1.93691 2.13361 1.93542 2.21598 2.13177 2.12507 2.08312 2.07485 2.09872 2.11572 2.06806 2.05112 2.10730 2.12476 2.18547 2.00296 2.09476 2.14880 2.04307 2.09132 1.87794 1.89996 1.90007 1.90458 1.90457 1.97433 2.11688 2.09028 2.07601 2.11413 2.08847 2.08056 2.06995 2.11051 2.10272 2.07307 2.10830 2.10181 2.07860 2.08031 2.12428 3.13145 -0.01309 0.02079 -2.04106 2.08268 0.01322 -3.13440 -0.02082 2.03804 -2.07981 -0.00655 3.13181 0.00112 -3.13843 -3.12053 0.00342 0.01424 3.13820 3.13045 -0.00826 -0.00459 3.13988 -3.12942 0.03035 0.00517 -3.11825 -1.18163 2.98073 0.97510 1.97784 -0.14298 -2.14861 0.00413 -3.13407 3.12853 -0.00967 3.13908 0.00075 -0.00554 3.13931 0.00623 -3.13747 -3.13225 0.00724 2.49695 -0.68492 -1.67191 1.42940 0.33082 -2.85105 -0.00006 -3.13597 3.13874 0.00283 -3.13732 -0.00073 -0.00238 3.13421 -0.00163 -3.13817 3.12187 -0.01467 3.09976 -0.03708 -0.00264 -3.13948 -3.10035 0.04744 0.00165 -3.13374 0.00191 -3.14145 3.13879 -0.00457 0.00003 -3.14055 3.13545 -0.00513 3.13906 -0.00016 -0.00077 -3.13999 -3.14001 -0.00080 0.00057 3.13978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.002043 0.000454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.576789e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 9 16 10 16 14 15 6 7 11 8 14 9 15 12 22 23 10 13 13 24 17 18 25 26 27 28 29 19 30 20 31 21 32 21 33 1.8259 1.4156 1.4927 1.4175 1.4892 1.387 1.344 1.4459 1.4575 1.4344 1.5218 1.4009 1.4143 1.4354 1.5323 1.1082 1.108 1.394 1.4101 1.4061 1.0928 1.4175 1.4178 1.0928 1.0966 1.0956 1.1036 1.103 1.4135 1.097 1.4124 1.0958 1.4072 1.0938 1.4082 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 14 6 6 7 5 5 8 5 5 9 6 6 6 12 12 22 2 2 7 3 3 9 5 5 13 8 8 17 10 10 11 4 4 6 4 4 7 2 2 2 3 3 28 12 12 19 12 12 20 17 17 21 18 18 21 1 1 19 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 16 15 7 11 11 8 14 14 9 15 15 12 22 23 22 23 23 7 10 10 9 13 13 13 24 24 17 18 18 11 25 25 6 26 26 7 27 27 3 28 29 28 29 29 19 30 30 20 31 31 21 32 32 21 33 33 19 20 20 105.2265 105.2912 117.3255 116.7283 123.5108 119.7597 122.0849 118.2327 119.6747 116.573 119.3766 124.0501 115.6076 107.7855 109.8374 108.4695 108.8089 105.8833 126.7757 110.9781 122.246 110.891 126.9648 122.1433 121.757 119.3527 118.8822 120.2497 121.2192 118.4921 117.5202 120.737 121.7422 125.2176 114.7603 120.0218 123.1171 117.061 119.8219 107.5978 108.8572 108.8652 109.1264 109.1246 113.1219 121.2895 119.7674 118.9425 121.1282 119.6561 119.2148 118.5969 120.9188 120.4842 118.7789 120.8033 120.4178 119.1 119.1856 121.7143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 9 9 9 16 16 10 10 10 15 15 14 14 7 7 11 11 6 6 11 11 6 6 7 7 5 5 5 14 14 14 5 5 8 8 5 5 15 15 5 5 9 9 6 6 22 22 23 23 2 2 7 7 3 3 9 9 5 5 24 24 8 8 18 18 8 8 17 17 12 12 30 30 12 12 31 31 17 17 32 32 18 18 33 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 16 16 16 10 10 16 16 16 14 14 15 15 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 10 3 28 29 9 13 2 28 29 6 26 7 27 8 14 8 14 9 15 9 15 13 24 13 24 12 22 23 12 22 23 4 26 4 26 2 10 2 10 4 27 4 27 17 18 17 18 17 18 3 13 3 13 11 25 11 25 10 25 10 25 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 1 20 1 20 1 19 1 179.4122 -0.7541 1.1967 -116.9392 119.3348 0.7604 -179.584 -1.1984 116.7636 -119.169 -0.3785 179.4262 0.0699 -179.8448 -178.7905 0.1963 0.8126 179.7994 179.3614 -0.4708 -0.2575 179.9104 -179.301 1.7409 0.2907 -178.6674 -67.7184 170.769 55.8541 113.309 -8.2036 -123.1185 0.2371 -179.5581 179.2491 -0.5461 179.855 0.0386 -0.3216 179.8621 0.3514 -179.7361 -179.4674 0.445 143.0455 -39.2625 -95.8099 81.8822 18.9351 -163.3728 -0.0028 -179.6778 179.8397 0.1647 -179.7581 -0.041 -0.1381 179.579 -0.0903 -179.8044 178.8727 -0.8415 177.5993 -2.1356 -0.155 -179.8899 -177.6345 2.7212 0.0971 -179.5472 0.1113 -179.9917 179.8483 -0.2547 0.0022 -179.9382 179.648 -0.2924 179.8621 -0.0076 -0.0353 -179.905 -179.9177 -0.0482 0.0229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.64039999999983 AuxInfo=1/0/N:17,18,19,20,11,13,8,14,15,16,12,6,21,5,7,10,9,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:33ClOON2C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7;s3s9;s5;s8;s10s11;s4s6;s4s7;s2s3;s12;s12;s17;s18;s1s19s20;s8;s8;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.729086 0.000000 9.726584 2.406805 0.000000 7.885193 4.342045 5.983568 0.000000 7.089326 3.699658 4.129604 2.821916 0.000000 6.587816 4.871955 5.527140 2.421557 1.399318 0.000000 7.950767 2.459958 3.589591 2.430607 1.412265 2.416911 0.000000 6.002202 6.221476 6.506099 3.752834 2.540525 1.492999 3.813491 0.000000 8.698854 1.363319 2.276325 3.716861 2.402077 3.676459 1.393452 4.942418 0.000000 8.700382 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74381 1.22405 0.97426 1.01004 1.08678 0.92231 1.79366 1.79907 1.79637 0.22779 0.22719 0.22777 0.81090 0.88161 0.84315 0.75702 0.85689 0.82337 1.13233 0.85926 0.95374 0.89416 1.07212 1.12700 1.24558 0.23006 0.29739 0.39706 1.13233 0.85927 0.95412 0.89311 1.07708 1.16881 1.20069 0.23767 0.34840 0.33687 1.15977 0.83029 0.89273 0.73669 0.90904 1.09568 0.92051 -0.03767 0.26333 0.20174 1.17424 0.81370 0.75398 0.42825 0.90010 0.91006 0.85030 -0.11887 -0.04099 0.01225 1.17431 0.81374 0.75655 0.36319 0.87827 0.90726 0.83700 -0.13825 -0.05823 0.04591 1.17417 0.81372 0.75130 0.38666 0.89820 0.91777 0.87259 -0.12312 -0.02565 0.03962 1.17414 0.81411 0.71578 0.76966 0.88854 0.93803 0.90329 0.13042 0.28145 0.16526 1.17421 0.81370 0.76792 0.32504 0.84148 0.94925 0.83680 -0.00068 0.14111 0.15030 1.17423 0.81387 0.77430 0.25539 0.83800 0.87477 0.91808 0.00465 0.09057 0.11875 1.17430 0.81397 0.74882 0.54098 0.89900 0.88897 0.85314 0.16229 0.10220 0.21196 1.17435 0.81391 0.75863 0.34001 0.85686 0.92583 0.82936 0.00223 -0.25213 0.02564 1.17428 0.81405 0.74681 0.54000 0.88441 0.92792 0.84386 0.08685 0.20552 0.17752 1.17432 0.81400 0.76034 0.53239 0.88539 0.91801 0.82288 0.21029 0.21251 0.20696 1.17433 0.81399 0.75991 0.54845 0.88839 0.87621 0.84975 0.21405 0.20201 0.21220 1.17445 0.81398 0.77327 0.59999 0.90017 0.73904 0.92027 0.09559 0.08785 0.15295 1.17433 0.81398 0.75436 0.51291 0.87626 0.93222 0.83777 0.15712 0.05964 0.21625 1.17433 0.81400 0.75292 0.52986 0.86666 0.94646 0.82909 0.10416 0.21713 0.16052 1.17435 0.81403 0.75262 0.50552 0.85814 0.94966 0.82581 0.04123 0.17383 0.12244 1.17435 0.81404 0.75313 0.50258 0.88607 0.91062 0.83666 0.17723 -0.04525 0.19484 1.17435 0.81399 0.75114 0.62656 0.84132 0.92969 0.83571 0.07074 0.00805 0.13816 0.51525 0.24359 0.51786 0.24487 0.52367 0.24167 0.51565 0.22439 0.52341 0.22782 0.52005 0.20028 0.51950 0.23972 0.51946 0.23916 0.52262 0.25420 0.51944 0.23961 0.51674 0.23139 0.51631 0.23068 1.8485 -1.9475 2.2364 3.4945 -122.3403 -132.1033 -126.6830 -12.1662 -6.8104 2.1622 4.7019 -5.0611 0.3592 -12.1662 -6.8104 2.1622 253.1574 0.5660 36.7046 10.4254 37.5823 -10.5864 51.2920 2.9821 29.5443 16.9335 -7736.6633 -1954.8708 -855.3974 -452.8115 -309.5265 -202.8188 -20.1571 -197.0100 -53.9134 -1639.4155 -1482.8511 -446.5258 -1.2941 -77.1779 -99.0335 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 0 285.64039999999983 AuxInfo=1/0/N:17,18,19,20,11,13,8,14,15,16,12,6,21,5,7,10,9,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:33ClOON2C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7;s3s9;s5;s8;s10s11;s4s6;s4s7;s2s3;s12;s12;s17;s18;s1s19s20;s8;s8;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.137980 0.000000 9.589252 2.406236 0.000000 8.878298 4.409341 6.058767 0.000000 7.268666 3.798861 4.219109 2.888252 0.000000 7.000833 4.996719 5.660330 2.475398 1.445929 0.000000 8.378139 2.530074 3.660088 2.444247 1.457548 2.472024 0.000000 6.180799 6.372195 6.670350 3.841336 2.596950 1.521789 3.896200 0.000000 8.940125 1.415612 2.315500 3.748132 2.443117 3.747653 1.414261 5.038859 0.000000 8.581008 2.315183 1.417459 4.903301 2.812802 4.257860 2.459075 5.256081 1.393975 0.000000 6.832201 4.204128 3.760725 4.321781 1.434430 2.537416 2.501515 3.047688 2.802273 2.407883 0.000000 4.649242 6.957622 6.970385 4.835483 3.292626 2.584466 4.627323 1.532304 5.602702 5.610323 3.344951 0.000000 7.555490 3.654713 2.530117 5.171989 2.481496 3.821365 2.898805 4.453658 2.454232 1.410125 1.406099 4.646194 0.000000 7.876649 5.169106 6.365371 1.387011 2.443330 1.400947 2.765026 2.527734 4.178910 5.044266 3.784138 3.605937 4.923469 0.000000 9.078514 3.065956 4.826952 1.343951 2.497451 2.812295 1.435360 4.330893 2.516670 3.792132 3.806329 5.212866 4.333710 2.332680 0.000000 10.540519 1.492661 1.489231 5.826554 4.698640 6.051672 3.696751 7.285435 2.311257 2.310932 4.669478 7.729963 3.692655 6.447899 4.494435 0.000000 4.108185 7.934807 7.572022 6.181039 4.314969 3.808129 5.731460 2.558412 6.539899 6.284232 3.944483 1.417453 5.102218 4.933145 6.481250 8.526148 0.000000 4.109989 6.933029 7.114616 4.807939 3.664471 3.054792 4.738308 2.571020 5.692686 5.819618 3.893042 1.417790 5.047513 3.772922 5.180139 7.750874 2.436526 0.000000 2.795265 8.780229 8.251393 7.255808 5.378404 4.990785 6.726852 3.866884 7.423053 7.061378 4.885638 2.467436 5.861029 6.066567 7.509579 9.268341 1.413483 2.828161 0.000000 2.797245 7.875712 7.827595 6.115161 4.864643 4.435044 5.893168 3.873106 6.679222 6.645052 4.841294 2.464807 5.810631 5.156416 6.407372 8.551607 2.824341 1.412372 2.458967 0.000000 1.825930 8.734194 8.353756 7.204041 5.585085 5.218590 6.774137 4.354955 7.464714 7.206676 5.252992 2.823313 6.164511 6.134190 7.454834 9.262816 2.425342 2.427487 1.407210 1.408160 0.000000 6.591042 7.129069 7.650200 3.948593 3.474868 2.138767 4.604435 1.108235 5.866227 6.233442 4.116385 2.156871 5.518084 2.564138 4.736720 8.156558 3.100256 3.011701 4.348605 4.283563 4.800982 0.000000 6.622911 6.583066 6.628778 4.494484 2.874073 2.165128 4.230747 1.107965 5.219445 5.251258 2.976569 2.161085 4.313058 3.266373 4.839733 7.365951 2.636010 3.448833 4.043190 4.617380 4.828629 1.768577 0.000000 6.145831 5.295342 4.671535 4.973814 2.188284 2.780130 3.489050 2.695912 3.894945 3.399579 1.092803 2.742141 2.157709 4.165394 4.682244 5.699071 3.026636 3.547591 3.982128 4.392240 4.554308 3.794506 2.446413 0.000000 7.532659 4.495409 2.827638 6.245221 3.479107 4.721591 3.991414 5.113812 3.440731 2.181287 2.188213 5.120655 1.092844 5.914410 5.426463 4.220065 5.298201 5.581651 5.904270 6.159913 6.293909 6.207880 4.841740 2.509066 0.000000 7.992019 6.234095 7.457091 2.097713 3.446635 2.168521 3.860386 2.728607 5.274521 6.124208 4.695423 3.786570 5.919913 1.096603 3.295828 7.536341 5.079429 3.949487 6.197976 5.301014 6.265892 2.298063 3.521792 4.904383 6.868017 0.000000 9.989533 2.784136 4.940758 2.084810 3.492228 3.907746 2.196557 5.425437 2.780925 4.169168 4.693387 6.281238 4.987238 3.319778 1.095645 4.276711 7.553119 6.159139 8.544373 7.327100 8.423068 5.798027 5.917999 5.644185 6.061620 4.175919 0.000000 11.504453 2.123878 2.124333 6.369408 5.366776 6.690532 4.349126 7.923677 3.030269 3.031453 5.339000 8.501986 4.348163 7.041408 5.048564 1.103613 9.269413 8.638872 10.088347 9.504671 10.179732 8.763399 7.901102 6.350806 4.802873 8.114180 4.741522 0.000000 10.694178 2.123536 2.123863 6.394192 5.392267 6.721223 4.370370 7.962395 3.047197 3.048364 5.362744 8.262384 4.367933 7.072132 5.068229 1.103017 9.072889 8.114313 9.692730 8.791201 9.546048 8.837984 8.139445 6.369646 4.817976 8.148834 4.753770 1.841372 0.000000 4.963707 8.232299 7.760305 6.553312 4.587684 4.107967 6.044366 2.759463 6.817379 6.487159 4.107088 2.180988 5.235187 5.278372 6.841732 8.773243 1.097034 3.434261 2.168462 3.921339 3.416727 3.251548 2.391154 3.094273 5.347836 5.413213 7.925225 9.416285 9.418922 0.000000 4.966606 6.410742 6.935982 4.000975 3.425540 2.761595 4.233476 2.777880 5.282016 5.652081 4.009876 2.179040 5.130366 3.135365 4.438097 7.370775 3.432262 1.095765 3.923895 2.169387 3.419069 3.100494 3.810013 3.952469 5.830253 3.333488 5.353260 8.269176 7.693564 4.344389 0.000000 2.923933 9.624890 8.896955 8.270400 6.264683 5.938072 7.641520 4.744350 8.258344 7.769624 5.617894 3.460400 6.488573 7.061411 8.494376 10.010341 2.187060 3.921967 1.093825 3.447396 2.176789 5.201080 4.734012 4.630737 6.372484 7.181522 9.534067 10.798281 10.446105 2.506502 5.017684 0.000000 2.925718 8.125638 8.192811 6.438981 5.473242 5.100414 6.309603 4.754329 7.047931 7.091658 5.550381 3.457810 6.408564 5.641339 6.712645 8.811704 3.918282 2.184948 3.446919 1.093964 2.177054 5.105880 5.586609 5.245985 6.787130 5.775820 7.534589 9.818666 8.926393 5.015260 2.507468 4.345845 0.000000 0.4990700 0.1402862 0.1222399 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= 228 229 229 229 230 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61202 LenC2= 10248 LenP2D= 33216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.82D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 228 229 229 229 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1318.72925773664 -1318.77530690067 -0.046049164026 -1318.89550656309 -0.120199662421 -1318.54696594398 0.348540619112 -1318.97127490913 -0.424308965150 -1319.00095568726 -0.029680778127 -1319.00264454132 -0.001688854060 -1319.00285534132 -0.000210799999 -1319.00286715939 -0.000011818076 -1319.00287000471 -0.000002845317 -1319.00316451159 -0.000294506877 -1319.00316513754 -0.000000625948 -1319.00316474845 0.000000389083 -1319.00316523721 -0.000000488756 -1319.00316525197 -0.000000014760 -1319.00316525240 -0.000000000430 -1319.00316525250 -0.000000000096 -1319.00316525252 -0.000000000029 -1319.00316525 18 1.315422944272e+03 -6.395556987440e+03 2.110479651114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654934. IVT= 197696 IEndB= 197696 NGot= 4160749568 MDV= 3728268967 LenX= 3728268967 LenY= 3728209962 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.27272069e-01 -7.66192458e-01 8.79884159e-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 17 8 8 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 -0.032075256 -0.022057512 -0.026167514 0.010735670 0.010704605 -0.012757817 0.014895734 -0.015413799 -0.000525475 0.020054656 0.001893998 -0.014863115 -0.006551082 -0.021080462 0.015065199 -0.008330181 0.020680145 0.011174703 0.006217436 0.003270524 -0.007394358 -0.008123954 0.003464096 0.006098047 -0.027648130 0.009796810 0.011855178 -0.025763501 0.004065575 0.012016984 0.008868715 -0.015176623 0.009402611 0.015496352 0.010897642 0.026744756 -0.018947852 -0.003772808 0.014891503 -0.011879534 0.005892669 0.005649333 0.000819700 0.027899718 -0.016842582 0.066608471 -0.017134047 -0.031715212 -0.009273349 -0.015227297 -0.003660362 -0.010659925 0.003814510 -0.008202255 0.000696976 -0.014268892 -0.000855460 -0.009164826 0.010294733 -0.007233715 0.021339830 0.013924523 0.016090031 -0.000813883 0.005472901 -0.001962767 0.003897011 -0.005957366 0.002066355 -0.006408915 0.002368834 0.001738512 0.001457303 -0.005434430 0.002317450 -0.006773542 0.003069976 0.003311110 0.006633658 -0.000870641 -0.003528118 0.005358251 0.002544333 0.003897720 -0.000929945 -0.003182519 -0.006291741 0.006542806 -0.001564036 0.003790415 0.000743482 0.005739335 0.001252670 -0.001973754 -0.005516605 -0.001821286 -0.005048421 0.000862111 -0.003540797 0.066608471 0.013702127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1319.04056958860 -1319.04067036942 -0.000100780821 -1319.04067057290 -0.000000203483 -1319.04056792451 0.000102648395 -1319.04056683090 0.000001093608 -1319.04056846155 -0.000001630649 -1319.04056863117 -0.000000169623 -1319.04056869149 -0.000000060322 -1319.04056869367 -0.000000002175 -1319.04056869385 -0.000000000188 -1319.04056869389 -0.000000000035 -1319.04056869 11 1.313613287842e+03 -6.313428434474e+03 2.070628935919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654934. IVT= 197696 IEndB= 197696 NGot= 4160749568 MDV= 3728268967 LenX= 3728268967 LenY= 3728209962 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.704110 -18.826279 -18.823908 -14.003099 -10.030356 -9.985037 -9.984039 -9.971319 -9.943455 -9.940286 -9.939511 -9.934702 -9.934136 -9.933512 -9.932598 -9.926759 -9.925545 -9.924311 -9.923656 -9.923507 -9.920497 -9.183130 -7.008857 -6.995182 -6.994849 -1.042341 -0.959179 -0.869279 -0.814318 -0.803275 -0.773892 -0.746404 -0.715474 -0.706168 -0.695139 -0.682815 -0.634123 -0.629588 -0.600302 -0.587908 -0.570178 -0.552146 -0.531610 -0.509226 -0.486488 -0.476806 -0.473729 -0.464584 -0.449506 -0.435754 -0.431658 -0.422406 -0.420507 -0.395594 -0.390951 -0.386000 -0.382386 -0.378981 -0.375700 -0.362229 -0.350105 -0.345179 -0.334998 -0.332109 -0.330330 -0.327416 -0.323523 -0.317467 -0.295522 -0.285894 -0.270226 -0.249789 -0.244427 -0.238060 -0.220898 -0.205719 -0.188963 -0.091320 -0.062535 -0.055162 -0.050484 -0.019139 -0.015238 0.011873 0.029619 0.036232 0.059490 0.074719 0.086733 0.091110 0.093367 0.108636 0.111611 0.120096 0.134906 0.136804 0.139404 0.142480 0.148192 0.154322 0.157891 0.162336 0.167712 0.177902 0.183749 0.193339 0.197480 0.207559 0.220419 0.221888 0.231168 0.232311 0.241148 0.251352 0.251782 0.260778 0.272727 0.274674 0.280494 0.286974 0.288797 0.292959 0.301176 0.306331 0.322447 0.326833 0.329762 0.332726 0.339481 0.343337 0.350028 0.356881 0.363790 0.368073 0.369922 0.374920 0.389020 0.389362 0.398117 0.402181 0.403527 0.409130 0.415138 0.415815 0.420147 0.428979 0.441726 0.445873 0.453180 0.462261 0.478661 0.494142 0.503356 0.514052 0.517678 0.530708 0.537216 0.552144 0.565301 0.580170 0.594367 0.604863 0.607653 0.617961 0.622572 0.627598 0.653154 0.660862 0.678366 0.688955 0.697525 0.711372 0.722028 0.740607 0.753224 0.760805 0.777444 0.783692 0.799232 0.800996 0.808774 0.822949 0.841036 0.871109 0.895486 0.904480 0.926431 0.933913 0.952667 0.963055 0.965716 0.989978 0.992677 1.004555 1.018036 1.037342 1.052721 1.067051 1.071015 1.104408 1.115551 1.145811 1.171182 1.179274 1.191682 1.209194 1.233782 1.250759 1.258928 1.311956 1.364842 1.397334 1.428621 1.467708 1.493375 1.746413 1.752003 5.873881 5.904693 5.909349 8.801113 22.250174 22.330836 22.442438 22.500959 22.512305 22.559137 22.562576 22.580905 22.612101 22.621248 22.639789 22.680064 22.686671 22.714674 22.727632 22.765016 22.778984 31.522646 41.520556 41.530803 217.702194 137.016901 29.116357 29.116358 22.046480 15.959710 15.951893 15.953616 15.956622 15.953794 15.952149 15.953510 15.954044 15.954806 15.954293 15.955828 15.954797 15.954758 15.954267 15.954778 15.955711 15.954466 21.398077 20.479110 20.497506 20.497529 2.305494 2.813304 1.811295 1.820034 1.638895 2.057581 1.842395 1.736232 1.774735 1.614312 1.864360 1.783242 1.774857 1.664482 1.716674 1.454749 1.714320 1.543978 1.747358 1.359759 1.355909 1.191608 1.362727 1.616891 1.419076 1.571815 1.409618 1.407314 1.190033 1.391210 1.307327 1.411406 1.392021 1.489267 1.496055 1.238459 1.310029 1.776310 2.177101 1.826121 1.792820 1.741198 1.505572 1.393647 1.755139 2.377112 1.439599 1.156238 1.485777 1.634132 1.904917 1.844776 1.580897 1.557773 1.448922 1.557668 1.945766 2.338442 2.152703 1.879183 2.425983 2.178603 1.626402 1.169439 1.263314 1.418573 1.242551 1.410062 1.911386 1.293872 1.324048 1.338964 1.380320 1.447124 1.306593 1.392352 1.750350 1.663299 1.710598 1.714557 1.055881 1.113975 1.235893 1.244478 1.626610 1.238800 1.730530 1.227827 1.221590 1.505125 2.140959 1.768706 1.392735 1.585399 1.494273 1.306242 1.380506 1.507814 1.802922 1.539877 1.897892 1.733389 1.845769 1.564321 1.634601 1.907043 1.795794 1.789761 1.986180 1.802476 1.867974 1.738505 2.059567 2.234449 2.118953 1.821153 2.013671 1.957247 2.238168 1.736214 1.775197 2.012614 1.743539 2.115882 1.961687 2.041754 2.208082 2.306809 2.644955 2.196587 2.085269 1.945159 2.263750 1.901646 2.239273 2.851223 2.748641 2.503410 2.897187 3.300542 2.857642 2.314095 2.403190 2.277065 3.172870 2.291787 2.348516 2.326695 2.539530 2.535167 2.153585 2.267757 2.922687 2.263921 2.695060 2.535313 2.609753 2.524484 2.590757 2.713658 2.642139 2.900954 2.863772 2.926467 2.923548 2.845476 2.944250 2.891627 2.939916 2.833822 3.025577 2.927784 2.572949 3.216405 2.959684 3.070273 2.991669 2.644454 2.817832 2.983844 2.761205 3.190887 3.036043 2.865704 2.744554 2.760828 2.844658 2.889285 3.055143 3.636780 5.492991 5.369012 16.519334 16.515615 16.580447 34.857532 57.408888 57.405018 57.392916 57.405845 57.408234 57.408172 57.405756 57.407385 57.404613 57.401363 57.404870 57.392215 57.396117 57.399816 57.396144 57.383758 57.382982 80.068615 105.844302 105.838526 561.913751 1.313613287842D+03 PT5917.800S 2017-05-11T19:15:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O 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 -0.006014 -0.208705 -0.208346 0.027887 0.316984 0.420246 0.294756 -0.780661 0.000859 0.137383 -0.395630 0.525304 -0.401233 -0.537100 -0.539282 -0.257551 -0.334832 -0.395140 -0.217640 -0.204253 -0.189709 0.241164 0.237270 0.234657 0.259966 0.248774 0.279669 0.240784 0.241380 0.223177 0.240954 0.251870 0.253012 0.00000 -9.98504 -9.98404 -9.97132 -9.94346 -9.94029 -9.93951 -9.93470 -9.93414 -9.93351 -9.93260 -9.92676 -9.92554 -9.92431 -9.92366 -9.92351 -9.92050 -9.18313 -7.00886 -6.99518 -6.99485 -1.04234 -0.95918 -0.86928 -0.81432 -0.80328 -0.77389 -0.74640 -0.71547 -0.70617 -0.69514 -0.68281 -0.63412 -0.62959 -0.60030 -0.58791 -0.57018 -0.55215 -0.53161 -0.50923 -0.48649 -0.47681 -0.47373 -0.46458 -0.44951 -0.43575 -0.43166 -0.42241 -0.42051 -0.39559 -0.39095 -0.38600 -0.38239 -0.37898 -0.37570 -0.36223 -0.35011 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0.56522 0.84221 0.86112 0.91062 0.15766 0.21518 0.07828 1.17438 0.81408 0.75291 0.52424 0.85038 0.87237 0.89325 0.16367 0.20077 -0.04088 1.17438 0.81408 0.75370 0.52575 0.83558 0.84036 0.93978 0.09951 0.05054 0.17231 1.17451 0.81399 0.75030 0.65486 0.79649 0.83928 0.89467 0.11014 0.08786 -0.00320 0.50916 0.25226 0.51022 0.25854 0.51532 0.22751 0.51042 0.23432 0.51734 0.22928 0.51479 0.20781 0.51414 0.24452 0.51413 0.24328 0.51539 0.24489 0.51369 0.23602 0.51175 0.23276 0.51138 0.23317 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O 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 -0.059588 -0.259963 -0.260969 0.012180 0.293375 0.425381 0.258372 -0.724903 0.002276 0.149822 -0.394701 0.522635 -0.356172 -0.551829 -0.509294 -0.201836 -0.442167 -0.370482 -0.205169 -0.205989 -0.118892 0.238581 0.231244 0.257173 0.255255 0.253379 0.277397 0.241345 0.242588 0.239722 0.250291 0.255491 0.255445 0.00000 7.07058328e-01 -7.58154638e-01 5.69266857e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7972 -1.9270 1.4469 3.0061 -124.6499 -140.3497 -120.7583 -10.6991 -11.4550 -2.5514 3.9361 -11.7637 7.8277 -10.6991 -11.4550 -2.5514 298.9680 2.3982 15.6837 15.2426 17.0035 -0.6094 34.3603 10.9379 24.8954 22.8653 -7999.0170 -2430.6407 -845.9191 -774.8987 -240.4716 -636.5567 -192.1745 6.4137 -180.4685 -1811.6350 -1419.5472 -507.6392 -96.6657 -34.6306 -211.0154 0 -1319.0405687 8.363E-9 1.822E-5 2.9263683,-8.7460352,5.8196669,-7.9544866,-8.5164957,-1.8968852 C01 [X(C17H12Cl1N1O2)] 0.7070583 -0.7581546 0.5692669 @ 0.000003372 -0.000004025 0.000014093 0.000003343 -0.000012336 0.000003236 -0.000008821 -0.000002925 0.000007499 0.000009297 0.000007885 -0.000008281 0.000004702 -0.000002890 0.000004825 0.000011341 0.000010535 -0.000011323 -0.000001446 -0.000001023 0.000005643 -0.000018752 -0.000019359 0.000016832 -0.000006774 0.000010063 0.000000821 0.000008243 -0.000019722 -0.000006263 -0.000005754 0.000015014 -0.000003958 0.000020971 0.000028282 -0.000042853 0.000011624 -0.000002094 0.000000950 0.000005308 -0.000005560 0.000015219 -0.000011795 -0.000013855 -0.000032442 -0.000002405 0.000016727 -0.000002337 -0.000040375 -0.000048839 -0.000012280 0.000029376 0.000008400 0.000067759 0.000037220 0.000022293 0.000056726 -0.000040037 -0.000046205 -0.000003135 -0.000002261 0.000031870 -0.000060167 0.000005296 0.000011462 -0.000002756 -0.000003675 0.000004951 -0.000007725 -0.000002280 0.000000098 -0.000001383 -0.000004561 0.000000667 0.000003599 -0.000005203 0.000000346 -0.000005816 0.000006716 0.000002662 0.000011888 -0.000000444 -0.000007058 0.000000072 -0.000001935 -0.000005912 0.000000140 0.000002806 0.000013035 0.000009319 -0.000002266 -0.000001831 -0.000012812 -0.000007082 -0.000001977 -0.000006844 0.000006250 0.000011322 0.000001754 285.64039999999983 AuxInfo=1/0/N:17,18,19,20,11,13,8,14,15,16,12,6,21,5,7,10,9,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:33ClOON2C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7;s3s9;s5;s8;s10s11;s4s6;s4s7;s2s3;s12;s12;s17;s18;s1s19s20;s8;s8;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000043578 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.64039999999983 0 1 AuxInfo=1/0/N:17,18,19,20,11,13,8,14,15,16,12,6,21,5,7,10,9,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:33ClOON2C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7;s3s9;s5;s8;s10s11;s4s6;s4s7;s2s3;s12;s12;s17;s18;s1s19s20;s8;s8;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29399.inp" -scrdir="/scratch/" chk=000043578-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 000043578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 16 16 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 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000054 0.088963 0.029765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.544917e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1610.1456100501 242 564 242 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.64039999999983 AuxInfo=1/0/N:17,18,19,20,11,13,8,14,15,16,12,6,21,5,7,10,9,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:33ClOON2C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7;s3s9;s5;s8;s10s11;s4s6;s4s7;s2s3;s12;s12;s17;s18;s1s19s20;s8;s8;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.137981 0.000000 9.589253 2.406237 0.000000 8.878298 4.409340 6.058767 0.000000 7.268667 3.798861 4.219109 2.888253 0.000000 7.000833 4.996719 5.660331 2.475398 1.445930 0.000000 8.378139 2.530074 3.660089 2.444247 1.457547 2.472024 0.000000 6.180799 6.372195 6.670350 3.841336 2.596950 1.521789 3.896200 0.000000 8.940125 1.415612 2.315501 3.748131 2.443117 3.747653 1.414261 5.038859 0.000000 8.581008 2.315183 1.417460 4.903301 2.812801 4.257860 2.459075 5.256080 1.393975 0.000000 6.832202 4.204127 3.760725 4.321781 1.434430 2.537417 2.501515 3.047689 2.802273 2.407882 0.000000 4.649242 6.957622 6.970386 4.835484 3.292626 2.584466 4.627323 1.532304 5.602702 5.610323 3.344952 0.000000 7.555491 3.654713 2.530117 5.171989 2.481496 3.821366 2.898805 4.453659 2.454232 1.410125 1.406099 4.646194 0.000000 7.876649 5.169105 6.365371 1.387011 2.443330 1.400947 2.765026 2.527734 4.178909 5.044265 3.784138 3.605937 4.923469 0.000000 9.078515 3.065955 4.826953 1.343951 2.497451 2.812295 1.435360 4.330893 2.516670 3.792131 3.806330 5.212866 4.333711 2.332679 0.000000 10.540520 1.492662 1.489231 5.826554 4.698640 6.051673 3.696752 7.285436 2.311257 2.310933 4.669478 7.729963 3.692655 6.447899 4.494435 0.000000 4.108186 7.934806 7.572022 6.181038 4.314968 3.808128 5.731459 2.558411 6.539898 6.284231 3.944483 1.417452 5.102218 4.933144 6.481249 8.526148 0.000000 4.109989 6.933029 7.114618 4.807939 3.664471 3.054792 4.738308 2.571019 5.692686 5.819619 3.893043 1.417790 5.047513 3.772921 5.180139 7.750875 2.436526 0.000000 2.795265 8.780229 8.251393 7.255808 5.378404 4.990785 6.726851 3.866883 7.423052 7.061378 4.885638 2.467436 5.861030 6.066566 7.509579 9.268341 1.413483 2.828161 0.000000 2.797245 7.875712 7.827596 6.115161 4.864644 4.435044 5.893168 3.873106 6.679222 6.645052 4.841295 2.464807 5.810631 5.156416 6.407372 8.551608 2.824341 1.412372 2.458967 0.000000 1.825931 8.734194 8.353757 7.204041 5.585085 5.218590 6.774137 4.354954 7.464714 7.206676 5.252992 2.823312 6.164512 6.134190 7.454834 9.262817 2.425342 2.427487 1.407209 1.408161 0.000000 6.591043 7.129068 7.650201 3.948592 3.474869 2.138766 4.604435 1.108236 5.866227 6.233441 4.116385 2.156872 5.518085 2.564137 4.736720 8.156558 3.100256 3.011701 4.348606 4.283564 4.800982 0.000000 6.622912 6.583065 6.628779 4.494483 2.874073 2.165128 4.230746 1.107965 5.219445 5.251257 2.976569 2.161085 4.313058 3.266372 4.839732 7.365951 2.636010 3.448832 4.043190 4.617380 4.828629 1.768577 0.000000 6.145831 5.295342 4.671536 4.973814 2.188284 2.780131 3.489050 2.695912 3.894945 3.399579 1.092803 2.742141 2.157710 4.165395 4.682244 5.699072 3.026636 3.547592 3.982128 4.392241 4.554308 3.794507 2.446413 0.000000 7.532660 4.495408 2.827638 6.245220 3.479107 4.721591 3.991413 5.113812 3.440731 2.181287 2.188212 5.120656 1.092844 5.914410 5.426463 4.220064 5.298201 5.581651 5.904271 6.159914 6.293910 6.207881 4.841740 2.509066 0.000000 7.992019 6.234094 7.457092 2.097713 3.446635 2.168520 3.860386 2.728607 5.274521 6.124208 4.695423 3.786570 5.919913 1.096603 3.295828 7.536341 5.079428 3.949487 6.197975 5.301014 6.265891 2.298062 3.521790 4.904383 6.868016 0.000000 9.989534 2.784135 4.940758 2.084810 3.492228 3.907746 2.196558 5.425438 2.780925 4.169168 4.693387 6.281238 4.987238 3.319778 1.095645 4.276712 7.553119 6.159139 8.544373 7.327101 8.423068 5.798027 5.917999 5.644185 6.061620 4.175920 0.000000 11.504454 2.123878 2.124333 6.369407 5.366775 6.690533 4.349126 7.923677 3.030270 3.031453 5.339000 8.501987 4.348163 7.041407 5.048564 1.103613 9.269413 8.638872 10.088347 9.504671 10.179732 8.763399 7.901101 6.350806 4.802873 8.114180 4.741522 0.000000 10.694178 2.123536 2.123862 6.394192 5.392266 6.721223 4.370370 7.962394 3.047196 3.048363 5.362743 8.262384 4.367932 7.072131 5.068229 1.103016 9.072888 8.114313 9.692730 8.791201 9.546048 8.837984 8.139444 6.369646 4.817975 8.148834 4.753770 1.841372 0.000000 4.963708 8.232298 7.760305 6.553312 4.587684 4.107967 6.044365 2.759462 6.817379 6.487159 4.107088 2.180987 5.235187 5.278371 6.841732 8.773243 1.097034 3.434260 2.168462 3.921339 3.416727 3.251548 2.391154 3.094272 5.347836 5.413213 7.925224 9.416284 9.418921 0.000000 4.966607 6.410741 6.935982 4.000974 3.425540 2.761595 4.233475 2.777880 5.282015 5.652081 4.009877 2.179040 5.130366 3.135364 4.438096 7.370776 3.432262 1.095766 3.923895 2.169388 3.419070 3.100494 3.810012 3.952469 5.830253 3.333487 5.353259 8.269176 7.693564 4.344389 0.000000 2.923933 9.624889 8.896955 8.270400 6.264682 5.938072 7.641520 4.744349 8.258344 7.769624 5.617894 3.460400 6.488573 7.061411 8.494376 10.010341 2.187061 3.921967 1.093826 3.447396 2.176789 5.201080 4.734013 4.630737 6.372485 7.181521 9.534067 10.798281 10.446104 2.506502 5.017684 0.000000 2.925719 8.125638 8.192812 6.438981 5.473242 5.100414 6.309603 4.754329 7.047931 7.091658 5.550382 3.457810 6.408565 5.641338 6.712645 8.811705 3.918283 2.184949 3.446918 1.093964 2.177055 5.105881 5.586609 5.245986 6.787131 5.775820 7.534590 9.818666 8.926393 5.015260 2.507469 4.345846 0.000000 C17H12ClNO2 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 0 285.64039999999983 AuxInfo=1/0/N:17,18,19,20,11,13,8,14,15,16,12,6,21,5,7,10,9,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:33ClOON2C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7;s3s9;s5;s8;s10s11;s4s6;s4s7;s2s3;s12;s12;s17;s18;s1s19s20;s8;s8;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4990700 0.1402862 0.1222399 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= 11935 NPrTT= 61202 LenC2= 10248 LenP2D= 33216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.82D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 228 228 229 229 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1318.80699707998 -1318.84361088409 -0.036613804103 -1318.95333459922 -0.109723715130 -1318.61465036890 0.338684230313 -1319.00808010944 -0.393429740534 -1319.03905963070 -0.030979521266 -1319.04017581343 -0.001116182726 -1319.04035064875 -0.000174835321 -1319.04036379175 -0.000013142995 -1319.04062146896 -0.000257677211 -1319.04062413782 -0.000002668863 -1319.04062248941 0.000001648410 -1319.04062566048 -0.000003171073 -1319.04062586813 -0.000000207646 -1319.04062587695 -0.000000008824 -1319.04062587717 -0.000000000219 -1319.04062587721 -0.000000000034 -1319.04062587723 -0.000000000024 -1319.04062588 18 1.313612957675e+03 -6.313427873748e+03 2.070628680145e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197608 IEndB= 197608 NGot= 402653184 MDV= 402531023 LenX= 402531023 LenY= 402472018 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652608 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= 770000000 NMat= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 5.81D+02 1.33D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.68D+02 2.29D+00. 99 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.66D+00 1.11D-01. 99 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.47D-03 3.10D-03. 89 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 3.00D-07 4.04D-05. 18 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 3.24D-11 4.52D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 5.50D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 506 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.785 1.797 208.033 -21.165 -12.312 152.138 447.080 12.791 465.541 -74.537 -61.143 326.360 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3849S 2017-05-11T19:31:58.000+02:00 -100.70411 -18.82628 -18.82391 -14.00311 -10.03036 -9.98504 -9.98405 -9.97131 -9.94346 -9.94030 -9.93953 -9.93472 -9.93414 -9.93353 -9.93260 -9.92675 -9.92554 -9.92432 -9.92365 -9.92350 -9.92049 -9.18313 -7.00886 -6.99518 -6.99485 -1.04234 -0.95918 -0.86929 -0.81431 -0.80329 -0.77389 -0.74640 -0.71548 -0.70617 -0.69514 -0.68281 -0.63413 -0.62959 -0.60031 -0.58791 -0.57018 -0.55215 -0.53161 -0.50923 -0.48650 -0.47681 -0.47373 -0.46458 -0.44951 -0.43576 -0.43166 -0.42241 -0.42051 -0.39559 -0.39095 -0.38600 -0.38238 -0.37898 -0.37570 -0.36223 -0.35010 -0.34518 -0.33500 -0.33211 -0.33033 -0.32742 -0.32352 -0.31747 -0.29552 -0.28589 -0.27023 -0.24979 -0.24442 -0.23806 -0.22090 -0.20573 -0.18896 -0.09132 -0.06253 -0.05516 -0.05048 -0.01914 -0.01524 0.01187 0.02961 0.03624 0.05947 0.07472 0.08674 0.09112 0.09337 0.10862 0.11161 0.12009 0.13491 0.13681 0.13940 0.14248 0.14819 0.15433 0.15789 0.16234 0.16771 0.17790 0.18374 0.19334 0.19749 0.20756 0.22049 0.22190 0.23111 0.23232 0.24115 0.25134 0.25178 0.26076 0.27272 0.27466 0.28050 0.28698 0.28883 0.29297 0.30117 0.30633 0.32245 0.32681 0.32977 0.33272 0.33943 0.34334 0.35000 0.35685 0.36376 0.36804 0.36990 0.37490 0.38904 0.38936 0.39812 0.40218 0.40349 0.40909 0.41514 0.41582 0.42013 0.42897 0.44170 0.44583 0.45318 0.46223 0.47866 0.49414 0.50336 0.51405 0.51768 0.53070 0.53720 0.55210 0.56531 0.58018 0.59437 0.60487 0.60762 0.61795 0.62255 0.62762 0.65317 0.66086 0.67838 0.68893 0.69756 0.71139 0.72203 0.74061 0.75321 0.76077 0.77746 0.78370 0.79920 0.80100 0.80876 0.82295 0.84106 0.87109 0.89548 0.90448 0.92643 0.93392 0.95266 0.96305 0.96571 0.99000 0.99270 1.00454 1.01803 1.03738 1.05274 1.06707 1.07102 1.10438 1.11555 1.14584 1.17119 1.17927 1.19164 1.20918 1.23377 1.25073 1.25894 1.31193 1.36484 1.39735 1.42858 1.46771 1.49331 1.74638 1.75201 5.87387 5.90474 5.90935 8.80111 22.25017 22.33084 22.44244 22.50095 22.51231 22.55915 22.56257 22.58089 22.61210 22.62125 22.63978 22.68006 22.68668 22.71467 22.72762 22.76502 22.77898 31.52264 41.52056 41.53080 217.70219 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O 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 -0.059587 -0.260038 -0.260994 0.012191 0.293162 0.425319 0.258427 -0.724730 0.002360 0.149595 -0.394623 0.522534 -0.356083 -0.551810 -0.509277 -0.201686 -0.442151 -0.370341 -0.205166 -0.205989 -0.118902 0.238577 0.231213 0.257211 0.255264 0.253356 0.277422 0.241323 0.242540 0.239720 0.250235 0.255485 0.255442 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O N C C C C C C C C C C C C C C C C C -0.059587 -0.260038 -0.260994 0.012191 0.293162 0.425319 0.258427 -0.254940 0.002360 0.149595 -0.137412 0.522534 -0.100819 -0.298454 -0.231855 0.282176 -0.202431 -0.120105 0.050319 0.049453 -0.118902 0.00000 5.61239699e-01 -6.54384655e-01 8.10101823e-01 2.59785206e+02 1.79681477e+00 2.08032817e+02 -2.11650715e+01 -1.23123716e+01 1.52137533e+02 -43.7824 -6.6975 -0.0013 -0.0004 0.0013 4.8720 11.9317 21.9257 28.9745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -43.7796 21.8231 28.9034 37.1335 87.3735 107.7247 124.9860 185.4482 202.0969 224.3602 256.4247 272.9927 284.6214 306.8450 337.0502 392.4642 409.4670 433.0823 450.9309 473.1495 488.5499 513.3052 526.2635 572.9804 601.0388 624.7250 642.8518 654.2628 681.2311 699.6818 714.8472 722.9108 759.8121 789.4851 810.8331 825.5923 828.5372 833.1580 837.4632 885.3978 901.9668 927.9574 936.8232 942.4888 958.3782 969.4891 973.9755 996.1796 1000.2698 1064.0200 1072.8719 1102.5850 1113.3998 1119.4635 1124.6340 1142.1991 1184.4965 1190.7874 1205.1812 1241.5500 1261.5421 1270.9400 1289.8335 1311.5316 1347.0214 1361.1989 1376.8395 1385.4683 1397.5629 1398.0362 1412.6896 1453.8404 1465.2063 1478.6520 1484.6884 1511.3222 1553.2860 1574.8261 1587.3600 1600.5615 1642.1462 2973.8149 3016.2801 3021.3252 3096.7056 3122.8977 3123.2579 3136.9716 3137.1046 3165.6222 3166.8645 3169.9427 3186.1184 2.2894 7.2891 4.9933 5.7113 7.6124 8.0519 8.0917 6.7318 4.7203 5.1548 4.9017 6.5956 6.6341 4.7562 2.8277 7.5832 2.8986 5.8898 5.4232 4.4794 3.4222 4.8146 5.9960 3.8511 5.6726 7.0272 6.2726 5.2512 4.2563 8.5241 5.0416 6.1364 2.6036 3.0705 1.6281 7.5704 1.8903 1.3004 4.7468 3.7142 1.8999 1.6390 1.4553 1.3776 1.9172 1.9625 1.9186 5.9713 4.3507 1.4581 2.7772 1.9041 2.2709 1.0374 3.7106 1.4302 1.1222 1.4156 2.1209 1.8534 2.2935 1.9387 1.4887 1.6918 2.2257 1.5461 6.0088 1.9616 3.8481 3.0434 2.4303 4.2336 1.1988 2.0484 1.1350 4.9827 5.7258 8.0177 7.3406 6.1992 8.9702 1.0598 1.0534 1.1000 1.1193 1.0910 1.0899 1.0917 1.0906 1.0878 1.0950 1.0962 1.0971 0.0026 0.0020 0.0025 0.0046 0.0342 0.0551 0.0745 0.1364 0.1136 0.1529 0.1899 0.2896 0.3166 0.2638 0.1893 0.6882 0.2863 0.6509 0.6497 0.5908 0.4813 0.7474 0.9784 0.7449 1.2074 1.6159 1.5273 1.3244 1.1638 2.4587 1.5179 1.8894 0.8856 1.1276 0.6306 3.0402 0.7645 0.5318 1.9615 1.7155 0.9107 0.8315 0.7525 0.7210 1.0375 1.0868 1.0724 3.4913 2.5648 0.9726 1.8835 1.3639 1.6587 0.7659 2.7651 1.0993 0.9276 1.1827 1.8150 1.6832 2.1506 1.8450 1.4592 1.7146 2.3793 1.6878 6.7113 2.2185 4.4283 3.5046 2.8576 5.2722 1.5163 2.6387 1.4740 6.7055 8.1394 11.7156 10.8976 9.3569 14.2521 5.5223 5.6468 5.9160 6.3242 6.2686 6.2641 6.3295 6.3237 6.4230 6.4704 6.4898 6.5619 14.3501 0.4606 0.1343 0.9003 0.0153 0.1635 0.1095 0.8581 0.1327 0.4135 0.6373 0.2707 0.1495 2.2920 0.7736 9.5610 0.0653 3.2005 4.1372 5.0402 19.4409 7.5697 8.0010 7.9011 1.9532 0.3866 6.0447 13.7521 4.2950 1.1122 5.3246 11.0301 4.7159 8.9352 48.6216 24.3624 46.8134 5.6851 9.0930 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