Gaussian 09 GINC-KIMIK2132 CBGUSER 000036808 EM64L-G09RevD.01 4-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 280.49349999999987 0 1 AuxInfo=1/0/N:14,15,7,17,8,11,6,9,16,13,12,10,3,2,1,5,4/E:(1,2)/CRV:4.3,8.3,9.3,10.3,11.3,12.3/rA:31ClClClONCCCC3C3CC3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s4s9;s5;s1s9;s2s10;s11;s11;s3s12;s13s16;s6;s7;s7;s8;s8;s5;s11;s14;s14;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10813.inp" -scrdir="/scratch/" chk=000036808.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 000036808 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 35 35 35 16 14 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 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 13 14 14 14 15 15 15 16 17 12 13 16 6 10 8 11 23 7 8 18 9 19 20 21 22 10 12 13 14 15 24 16 17 25 26 27 28 29 30 17 31 1.726 1.7169 1.7307 1.4522 1.3713 1.4339 1.4648 1.0192 1.5367 1.5199 1.1 1.4799 1.0937 1.0955 1.0977 1.0959 1.3865 1.3828 1.3812 1.5262 1.5253 1.0973 1.3973 1.3961 1.0962 1.0961 1.0943 1.0957 1.0954 1.0959 1.4049 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 11 4 4 4 7 7 8 6 6 6 9 9 19 5 5 5 6 6 21 7 7 10 4 4 9 5 5 5 14 14 15 1 1 9 2 2 10 11 11 11 25 25 26 11 11 11 28 28 29 3 3 12 13 13 16 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 10 11 23 23 7 8 18 8 18 18 9 19 20 19 20 20 6 21 22 21 22 22 10 12 12 9 13 13 14 15 24 15 24 24 9 16 16 10 17 17 25 26 27 26 27 27 28 29 30 29 30 30 12 17 17 16 31 31 103.9613 111.829 110.7504 109.4977 108.7969 108.9219 106.6217 112.5564 109.9213 109.8352 99.132 111.3083 112.6361 113.6662 109.6499 110.0941 111.3037 110.852 112.8825 108.4286 107.0799 106.0271 109.4927 129.5551 120.8791 113.4668 124.5557 121.9691 110.2817 109.4475 109.6048 111.0524 109.0482 107.3495 119.6448 122.1918 118.1614 121.7574 120.4846 117.7576 110.2404 111.8578 112.4493 107.2013 106.1981 108.604 110.9829 110.7289 111.5617 107.5839 107.9918 107.8318 121.9163 117.4351 120.6475 120.5805 119.5943 119.8251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 11 11 11 23 23 23 8 8 8 23 23 23 4 4 4 8 8 8 18 18 18 4 4 4 7 7 7 18 18 18 6 6 19 19 20 20 7 7 12 12 7 7 10 10 4 4 9 9 5 5 5 15 15 15 24 24 24 5 5 5 14 14 14 24 24 24 1 1 9 9 2 2 10 10 3 3 12 12 4 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 6 6 6 10 10 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 8 18 9 13 6 21 22 6 21 22 14 15 24 14 15 24 9 19 20 9 19 20 9 19 20 5 21 22 5 21 22 5 21 22 10 12 10 12 10 12 4 13 4 13 1 16 1 16 2 17 2 17 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 17 3 17 16 31 16 31 13 31 13 31 21.7851 144.8119 -96.7195 -12.4724 168.5699 -179.4733 -58.7011 60.0784 58.0979 178.87 -62.3504 -61.7993 175.7468 58.2651 61.3422 -61.1117 -178.5934 -22.0635 -142.0035 93.7884 -142.8808 97.1793 -27.0289 94.344 -25.5959 -149.8041 179.1008 56.916 -57.0895 -60.1536 177.6616 63.6561 62.6699 -59.5149 -173.5203 14.4388 -168.7071 132.6222 -50.5237 -103.6813 73.1729 -1.9971 176.9911 -179.1712 -0.1831 2.4901 -177.0014 179.0344 -0.4571 -0.7289 179.5112 -179.6019 0.6382 -169.4093 -50.2316 72.2932 -47.9038 71.274 -166.2012 70.1913 -170.631 -48.1062 -58.3168 -177.7294 62.1647 179.6906 60.278 -59.828 60.5714 -58.8412 -178.9471 0.7521 -178.8495 -179.7701 0.6283 179.7807 -0.0689 -0.4562 179.6942 -179.792 0.0572 -0.173 179.6762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 186 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 31 31 31 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= 10153 NPrTT= 49224 LenC2= 8506 LenP2D= 26597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.78D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00319 0.00433 0.00502 0.00723 0.00799 0.01666 0.01818 0.02065 0.02094 0.02100 0.02214 0.02231 0.02244 0.02265 0.02350 0.03866 0.03946 0.04330 0.04567 0.04639 0.05081 0.05495 0.05596 0.05607 0.05643 0.05785 0.05908 0.06079 0.08125 0.08355 0.08980 0.09091 0.12258 0.12632 0.15562 0.15898 0.15987 0.15998 0.16021 0.16028 0.16049 0.16208 0.17143 0.18614 0.20439 0.21399 0.22733 0.23746 0.24444 0.24839 0.24996 0.25001 0.25052 0.25490 0.27286 0.28020 0.29911 0.30015 0.30663 0.30941 0.32802 0.33685 0.33769 0.33960 0.34018 0.34118 0.34141 0.34155 0.34174 0.34185 0.34201 0.34277 0.34389 0.34565 0.34931 0.35291 0.38448 0.40811 0.41560 0.43207 0.44582 0.45257 0.46423 0.47901 0.48339 0.52230 RFO step: Lambda=-6.83703023D-08. 1 2 0.00113328 0.00000083 0.00000105 0.00000099 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 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 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 3.42069 3.41602 3.42225 2.88057 2.62835 2.79041 2.81388 1.94670 2.94972 2.89657 2.08672 2.86911 2.08297 2.09414 2.08896 2.10802 2.67652 2.64622 2.65537 2.93567 2.91341 2.09586 2.67731 2.66627 2.08996 2.09292 2.08906 2.08523 2.08740 2.09400 2.66687 2.06544 1.86394 2.03832 1.96052 1.93567 1.84740 1.87713 1.85142 2.02103 1.94176 1.91501 1.79629 1.94933 1.94568 1.96818 1.92586 1.87918 1.90692 1.89104 2.00556 1.88985 1.89961 1.86758 1.89620 2.28974 2.09632 1.98055 2.19527 2.10731 1.98822 1.89604 1.85411 1.94181 1.88886 1.89058 2.07838 2.12293 2.08186 2.10346 2.09748 2.08225 1.93535 1.93031 1.94453 1.88299 1.88042 1.88806 1.92758 1.93547 1.93364 1.89920 1.88852 1.87793 2.11208 2.06654 2.10457 2.09402 2.09609 2.09307 0.24855 2.41887 -1.81607 -0.13957 3.01294 -2.73013 -0.67465 1.41253 1.28842 -2.93929 -0.85210 -1.08245 3.02573 0.99520 1.19388 -0.98112 -3.01165 -0.25740 -2.37335 1.80674 -2.33500 1.83223 -0.27087 1.74611 -0.36984 -2.47294 3.02806 0.97183 -1.05249 -1.19390 3.03305 1.00873 1.02166 -1.03458 -3.05890 0.18334 -3.00566 2.28640 -0.90261 -1.89465 1.19953 -0.03302 3.09826 -3.13337 -0.00209 0.04158 -3.09498 3.13123 -0.00532 -0.00695 3.13629 -3.13688 0.00635 3.07345 -1.12152 0.97910 -1.05944 1.02878 3.12940 1.01567 3.10389 -1.07868 -0.97517 -3.08200 1.11707 3.10583 0.99900 -1.08511 1.03175 -1.07508 3.12399 0.01552 -3.12791 -3.13124 0.00851 3.14007 -0.00569 -0.00315 3.13427 3.13553 -0.00190 -0.00427 3.14148 0.00004 0.00003 0.00005 -0.00009 -0.00001 0.00003 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00001 -0.00002 0.00000 -0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00014 0.00007 0.00020 -0.00013 0.00002 0.00007 0.00001 -0.00002 0.00005 0.00006 -0.00004 -0.00005 0.00000 -0.00001 -0.00005 -0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00003 -0.00004 -0.00003 0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00012 0.00009 -0.00011 0.00003 0.00010 0.00012 0.00009 -0.00024 0.00006 -0.00011 0.00006 -0.00003 0.00007 -0.00009 0.00008 -0.00007 -0.00005 -0.00002 -0.00002 0.00004 0.00001 0.00006 0.00007 0.00000 -0.00007 -0.00003 -0.00001 0.00004 -0.00015 0.00013 -0.00010 0.00003 0.00007 0.00002 -0.00005 0.00002 0.00003 -0.00002 -0.00001 0.00004 0.00014 -0.00016 -0.00013 0.00003 0.00008 0.00004 -0.00009 0.00008 -0.00003 0.00004 0.00001 0.00001 -0.00004 -0.00002 0.00006 -0.00009 0.00005 0.00005 -0.00094 -0.00109 -0.00111 0.00054 0.00050 0.00163 0.00163 0.00167 0.00161 0.00161 0.00165 -0.00079 -0.00082 -0.00086 -0.00083 -0.00086 -0.00090 0.00097 0.00106 0.00112 0.00088 0.00096 0.00103 0.00117 0.00125 0.00132 -0.00026 -0.00023 -0.00032 -0.00018 -0.00015 -0.00024 -0.00038 -0.00035 -0.00044 -0.00068 -0.00066 -0.00073 -0.00071 -0.00082 -0.00080 0.00010 0.00014 0.00008 0.00012 -0.00003 -0.00010 0.00000 -0.00007 -0.00006 -0.00006 -0.00011 -0.00011 -0.00019 -0.00017 -0.00031 -0.00011 -0.00009 -0.00023 -0.00002 0.00001 -0.00014 0.00055 0.00051 0.00048 0.00063 0.00059 0.00055 0.00051 0.00047 0.00044 -0.00008 -0.00006 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0.00007 -0.00001 3.42088 3.41614 3.42252 2.88017 2.62836 2.79056 2.81393 1.94674 2.94989 2.89669 2.08668 2.86900 2.08300 2.09409 2.08897 2.10797 2.67655 2.64622 2.65528 2.93572 2.91332 2.09586 2.67721 2.66629 2.08993 2.09295 2.08904 2.08524 2.08737 2.09399 2.66684 2.06541 1.86415 2.03817 1.96038 1.93567 1.84759 1.87723 1.85149 2.02086 1.94188 1.91475 1.79638 1.94931 1.94575 1.96803 1.92598 1.87909 1.90683 1.89115 2.00541 1.88989 1.89967 1.86762 1.89627 2.28980 2.09619 1.98054 2.19524 2.10735 1.98811 1.89604 1.85415 1.94188 1.88889 1.89055 2.07830 2.12295 2.08193 2.10342 2.09742 2.08235 1.93548 1.93037 1.94442 1.88288 1.88041 1.88809 1.92750 1.93538 1.93375 1.89921 1.88855 1.87796 2.11204 2.06647 2.10467 2.09385 2.09614 2.09319 0.24689 2.41717 -1.81800 -0.13862 3.01385 -2.72886 -0.67332 1.41390 1.28996 -2.93767 -0.85046 -1.08342 3.02474 0.99422 1.19258 -0.98245 -3.01296 -0.25569 -2.37150 1.80867 -2.33346 1.83392 -0.26910 1.74806 -0.36774 -2.47077 3.02791 0.97157 -1.05285 -1.19384 3.03300 1.00858 1.02150 -1.03484 -3.05926 0.18213 -3.00672 2.28514 -0.90371 -1.89604 1.19829 -0.03285 3.09847 -3.13335 -0.00202 0.04144 -3.09514 3.13127 -0.00531 -0.00692 3.13625 -3.13690 0.00627 3.07327 -1.12172 0.97890 -1.05965 1.02854 3.12917 1.01549 3.10369 -1.07888 -0.97461 -3.08134 1.11768 3.10649 0.99976 -1.08441 1.03234 -1.07439 3.12463 0.01541 -3.12802 -3.13133 0.00843 3.14002 -0.00566 -0.00315 3.13436 3.13561 -0.00191 -0.00420 3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000014 0.005341 0.001133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.474869e-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 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 13 14 14 14 15 15 15 16 17 12 13 16 6 10 8 11 23 7 8 18 9 19 20 21 22 10 12 13 14 15 24 16 17 25 26 27 28 29 30 17 31 1.8102 1.8077 1.811 1.5243 1.3909 1.4766 1.489 1.0302 1.5609 1.5328 1.1042 1.5183 1.1023 1.1082 1.1054 1.1155 1.4164 1.4003 1.4052 1.5535 1.5417 1.1091 1.4168 1.4109 1.106 1.1075 1.1055 1.1035 1.1046 1.1081 1.4112 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 8 8 11 4 4 4 7 7 8 6 6 6 9 9 19 5 5 5 6 6 21 7 7 10 4 4 9 5 5 5 14 14 15 1 1 9 2 2 10 11 11 11 25 25 26 11 11 11 28 28 29 3 3 12 13 13 16 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 10 11 23 23 7 8 18 8 18 18 9 19 20 19 20 20 6 21 22 21 22 22 10 12 12 9 13 13 14 15 24 15 24 24 9 16 16 10 17 17 25 26 27 26 27 27 28 29 30 29 30 30 12 17 17 16 31 31 106.7959 116.7871 112.3295 110.9059 105.8483 107.5515 106.0785 115.7966 111.2547 109.7222 102.92 111.6882 111.4793 112.7687 110.3438 107.6693 109.2582 108.3487 114.9101 108.2803 108.8396 107.0046 108.6443 131.1922 120.1104 113.4774 125.7796 120.7401 113.9167 108.6352 106.2329 111.2574 108.2238 108.3222 119.0826 121.6349 119.2819 120.5193 120.1766 119.3041 110.8876 110.5987 111.4131 107.8874 107.7399 108.1781 110.4422 110.8942 110.7893 108.8163 108.2044 107.5972 121.013 118.4038 120.5831 119.9783 120.0971 119.9242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 11 11 11 23 23 23 8 8 8 23 23 23 4 4 4 8 8 8 18 18 18 4 4 4 7 7 7 18 18 18 6 6 19 19 20 20 7 7 12 12 7 7 10 10 4 4 9 9 5 5 5 15 15 15 24 24 24 5 5 5 14 14 14 24 24 24 1 1 9 9 2 2 10 10 3 3 12 4 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 6 6 6 10 10 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 8 18 9 13 6 21 22 6 21 22 14 15 24 14 15 24 9 19 20 9 19 20 9 19 20 5 21 22 5 21 22 5 21 22 10 12 10 12 10 12 4 13 4 13 1 16 1 16 2 17 2 17 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 17 3 17 16 31 16 31 13 31 13 14.2411 138.5913 -104.0533 -7.997 172.6287 -156.4251 -38.6546 80.9323 73.8208 -168.4087 -48.8218 -62.02 173.3614 57.0206 68.4043 -56.2143 -172.5551 -14.7479 -135.9828 103.5184 -133.7859 104.9792 -15.5197 100.0445 -21.1904 -141.6892 173.4951 55.6817 -60.3035 -68.4053 173.7812 57.7961 58.5365 -59.2769 -175.2621 10.5047 -172.2119 131.0008 -51.7157 -108.5553 68.7281 -1.892 177.5174 -179.5291 -0.1197 2.3823 -177.3291 179.4065 -0.3048 -0.3979 179.6959 -179.7302 0.3636 176.096 -64.2583 56.0984 -60.7012 58.9445 179.3012 58.1939 177.8396 -61.8037 -55.8733 -176.5858 64.0032 177.9511 57.2386 -62.1724 59.115 -61.5975 178.9915 0.8892 -179.2162 -179.4071 0.4875 179.9128 -0.326 -0.1807 179.5804 179.6525 -0.109 -0.2447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.49349999999987 AuxInfo=1/0/N:14,15,7,17,8,11,6,9,16,13,12,10,3,2,1,5,4/E:(1,2)/CRV:4.3,8.3,9.3,10.3,11.3,12.3/rA:31ClClClONCCCC3C3CC3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s4s9;s5;s1s9;s2s10;s11;s11;s3s12;s13s16;s6;s7;s7;s8;s8;s5;s11;s14;s14;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.269737 0.000000 3.231946 5.377084 0.000000 4.987184 3.080506 5.850105 0.000000 5.963342 6.766648 8.291045 3.694702 0.000000 4.624342 4.483372 6.267222 1.452174 2.439244 0.000000 3.199678 5.028528 5.327190 2.430686 2.971565 1.536673 0.000000 5.722990 5.430042 7.572250 2.418748 1.433948 1.519890 2.542293 0.000000 2.692984 4.007818 4.002164 2.305841 4.341825 2.296407 1.479948 3.594447 0.000000 3.990833 2.711421 4.483573 1.371286 4.588625 2.224888 2.341343 3.484995 1.386459 0.000000 7.245081 7.801712 9.601525 4.819410 1.464800 3.756318 4.327669 2.400812 5.674110 5.829056 0.000000 1.725987 4.544375 2.739553 3.599630 5.559292 3.659792 2.590139 4.933121 1.382794 2.408796 6.887757 0.000000 4.552973 1.716880 3.997493 2.436584 5.940882 3.563469 3.661271 4.761770 2.420329 1.381247 7.136271 2.827508 0.000000 7.346448 7.917709 9.611935 5.122542 2.454542 4.290906 4.641123 2.899337 5.872907 6.028583 1.526196 7.004569 7.258759 0.000000 7.845456 9.157288 10.500103 6.108706 2.441304 4.877014 5.216737 3.733406 6.664428 7.019442 1.525305 7.770453 8.373246 2.515612 0.000000 2.738872 4.015283 1.730727 4.119476 6.724495 4.594429 3.812602 5.909762 2.385074 2.754189 8.034587 1.397350 2.432833 8.099419 9.021977 0.000000 4.040313 2.707156 2.685133 3.672064 6.884774 4.556996 4.226720 5.839510 2.766195 2.377624 8.141507 2.434737 1.396091 8.209419 9.286035 1.404942 0.000000 4.988067 4.805943 6.613213 2.057312 2.722856 1.099952 2.173271 2.157429 2.835524 2.758675 4.078178 4.088880 3.975874 4.928477 5.011285 4.986550 4.941642 0.000000 3.075195 5.860916 5.601768 3.302320 3.095811 2.186066 1.093665 3.114747 2.164661 3.186955 4.498901 2.935912 4.445075 5.031451 5.095529 4.254190 4.861851 2.353290 0.000000 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0.00742 0.15654 0.05347 1.17427 0.81383 0.73046 0.74210 0.95162 0.80195 0.87248 0.10197 -0.02635 0.24827 1.17423 0.81392 0.73460 0.70784 0.95471 0.80935 0.87749 0.13152 -0.05103 0.26506 1.17422 0.81431 0.72717 0.67173 0.92634 0.91991 0.88229 0.24686 0.22596 0.12982 1.17422 0.81426 0.72682 0.68273 0.90225 0.89562 0.92736 0.19300 0.17331 0.22767 1.17430 0.81392 0.73948 0.64091 0.83348 0.90566 0.87345 -0.08888 0.02347 0.24563 1.17433 0.81401 0.74916 0.51001 0.94108 0.89793 0.79604 0.13742 -0.01853 0.21042 0.51962 0.21779 0.51171 0.21688 0.51410 0.23272 0.51886 0.23788 0.52190 0.27897 0.51496 0.23135 0.52215 0.25472 0.51372 0.26095 0.51367 0.28296 0.51688 0.24853 0.51265 0.24600 0.51442 0.27401 0.51449 0.28563 0.50981 0.21298 2.9534 0.8471 0.6757 3.1459 -117.3138 -127.1132 -123.0991 4.1406 3.5596 0.0741 5.1949 -4.6045 -0.5904 4.1406 3.5596 0.0741 162.9533 -26.2316 -16.5464 58.0033 -36.9507 11.8575 38.1114 -12.1159 -5.3154 3.3737 -7320.3525 -2194.1338 -348.8789 125.1104 56.0138 82.1641 1.0347 7.8322 3.5469 -1638.6830 -1360.7402 -427.7240 2.4866 0.2995 22.7533 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 0 280.49349999999987 AuxInfo=1/0/N:14,15,7,17,8,11,6,9,16,13,12,10,3,2,1,5,4/E:(1,2)/CRV:4.3,8.3,9.3,10.3,11.3,12.3/rA:31ClClClONCCCC3C3CC3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s4s9;s5;s1s9;s2s10;s11;s11;s3s12;s13s16;s6;s7;s7;s8;s8;s5;s11;s14;s14;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.454568 0.000000 3.299385 5.555173 0.000000 5.110783 3.165543 5.999748 0.000000 6.233878 6.908331 8.570734 3.772183 0.000000 4.790969 4.662583 6.499293 1.524332 2.454166 0.000000 3.309870 5.154218 5.473595 2.461633 3.124329 1.560923 0.000000 5.881381 5.515849 7.738787 2.466225 1.476623 1.532801 2.620755 0.000000 2.775199 4.121065 4.111177 2.347371 4.512268 2.408610 1.518270 3.675932 0.000000 4.101749 2.796788 4.614407 1.390862 4.714933 2.341658 2.384561 3.540136 1.416352 0.000000 7.682865 7.960286 10.018744 4.938400 1.489042 3.798212 4.601940 2.525770 5.956080 6.028079 0.000000 1.810153 4.644762 2.816165 3.651047 5.766607 3.792521 2.658278 5.028162 1.400322 2.440680 7.227390 0.000000 4.646986 1.807680 4.097754 2.488835 6.082791 3.710328 3.723438 4.829756 2.452566 1.405159 7.345212 2.837091 0.000000 8.245723 8.326479 10.473101 5.513346 2.550717 4.606737 5.304079 3.122528 6.549294 6.564404 1.553488 7.772571 7.796754 0.000000 8.220655 9.279745 10.862145 6.170926 2.461957 4.849972 5.405919 3.834673 6.875355 7.158248 1.541708 8.050054 8.528769 2.554772 0.000000 2.823855 4.111709 1.810976 4.188859 6.933659 4.759141 3.901384 6.008556 2.430814 2.803840 8.362960 1.416771 2.443809 8.844817 9.295807 0.000000 4.136216 2.796878 2.775374 3.745059 7.069176 4.730181 4.316332 5.929571 2.819731 2.430208 8.415969 2.456303 1.410927 8.856974 9.507905 1.411249 0.000000 5.235206 5.033534 6.953659 2.115489 2.689791 1.104243 2.214841 2.170527 3.012220 2.926949 3.932739 4.310981 4.194433 5.030130 4.793558 5.251895 5.208409 0.000000 3.186722 5.973470 5.738716 3.323492 3.332272 2.218815 1.102263 3.260235 2.194420 3.220641 4.801330 3.006078 4.493898 5.709980 5.311557 4.339556 4.941201 2.398481 0.000000 3.412144 5.736747 5.781638 3.098263 3.041785 2.220651 1.108172 2.676198 2.168650 3.052931 4.424804 3.062760 4.318330 4.860704 5.221880 4.325561 4.831605 3.064414 1.784526 0.000000 6.820120 5.425060 8.416174 2.639285 2.104777 2.152766 3.543620 1.105429 4.405462 3.948465 2.630199 5.796558 5.094883 3.209774 4.053253 6.632772 6.342262 2.477842 4.166078 3.735650 0.000000 5.832414 5.444822 7.562292 2.691062 2.193711 2.167521 2.850431 1.115514 3.713285 3.572705 3.036145 4.966079 4.755492 3.084750 4.401709 5.877835 5.792597 3.084747 3.697279 2.551607 1.785384 0.000000 5.708083 7.314161 8.298917 4.193250 1.030151 2.804874 2.928499 2.097020 4.403276 4.889245 2.091216 5.509127 6.276705 2.849411 2.648735 6.775037 7.101594 3.180509 3.021666 2.581540 2.979665 2.475422 0.000000 8.261265 7.770680 10.381192 4.892908 2.090601 3.933887 5.034789 2.723488 6.273681 6.127231 1.109080 7.617908 7.374564 2.172789 2.163783 8.657566 8.554377 3.888492 5.269778 5.051573 2.374962 3.393299 2.964240 0.000000 9.343324 9.189680 11.566251 6.458000 3.498132 5.599341 6.379425 4.105515 7.624220 7.576136 2.204901 8.865998 8.781390 1.105958 2.821860 9.923055 9.887041 5.929789 6.750104 5.963716 3.997927 4.111761 3.850566 2.509067 0.000000 7.951931 8.753509 10.343365 5.913542 2.861479 4.924258 5.303579 3.549972 6.580474 6.793066 2.202402 7.683727 8.044431 1.107527 2.804080 8.816930 8.976902 5.455788 5.666096 4.665901 3.927065 3.326927 2.749871 3.100204 1.789467 0.000000 8.117175 7.560801 10.053601 4.972624 2.811896 4.340974 5.144830 2.817305 6.207119 6.043531 2.211198 7.447334 7.171557 1.105483 3.522977 8.394970 8.276134 4.906861 5.745142 4.712068 2.768787 2.524495 3.218183 2.540179 1.786138 1.792382 0.000000 8.108168 9.270195 10.764101 6.159717 2.682717 4.783090 5.346906 4.056305 6.805398 7.117009 2.186963 7.962058 8.489705 3.515530 1.103455 9.214408 9.448232 4.488373 5.076807 5.360747 4.251965 4.830199 2.935621 2.497805 3.822779 3.825769 4.370662 0.000000 9.312929 10.099131 11.927913 7.054697 3.431906 5.816080 6.466418 4.688817 7.915725 8.117873 2.193565 9.115865 9.463974 2.790786 1.104604 10.339349 10.495774 5.743689 6.408507 6.259444 4.733491 5.193897 3.686978 2.521487 2.605130 3.124484 3.816064 1.795558 0.000000 7.883056 9.654094 10.704627 6.513117 2.755850 5.123383 5.368485 4.180006 6.873154 7.345695 2.194870 7.929770 8.736327 2.830229 1.108099 9.239292 9.596267 5.196843 5.211173 5.014086 4.639636 4.580732 2.506330 3.094814 3.210350 2.626630 3.839048 1.791503 1.785534 0.000000 4.997521 2.933332 2.890969 4.652921 8.110369 5.754180 5.407555 6.919983 3.912678 3.423223 9.427729 3.444386 2.175311 9.828262 10.557200 2.173748 1.092986 6.199500 6.023160 5.903856 7.255927 6.749517 8.171669 9.521054 10.839683 9.969461 9.191687 10.499703 11.529412 10.667400 0.000000 0.4926487 0.1578523 0.1233032 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= 206 206 206 207 207 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 49224 LenC2= 8377 LenP2D= 26031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.33D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1974.43013216973 -1974.51292004390 -0.082787874173 -1974.72112420920 -0.208204165300 -1974.71774356986 0.003380639339 -1974.73370191497 -0.015958345109 -1974.74210783675 -0.008405921782 -1974.74214175091 -0.000033914157 -1974.74214751001 -0.000005759103 -1974.74214865004 -0.000001140026 -1974.74224631536 -0.000097665323 -1974.74224673029 -0.000000414934 -1974.74224657513 0.000000155162 -1974.74224677675 -0.000000201622 -1974.74224678165 -0.000000004900 -1974.74224678195 -0.000000000300 -1974.74224678200 -0.000000000043 -1974.74224678199 0.000000000002 -1974.74224678 17 1.969375484279e+03 -7.768530074256e+03 2.272071631979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082125. IVT= 169572 IEndB= 169572 NGot= 4160749568 MDV= 3854212116 LenX= 3854212116 LenY= 3854162391 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16196166e+00 3.33293319e-01 2.65847470e-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 17 17 17 8 7 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 0.003650456 0.039111104 -0.000526452 -0.002414220 -0.042785896 0.001188514 -0.031709331 0.022552024 0.003554569 -0.000822478 -0.017363748 0.005998467 0.007389636 -0.000342287 -0.019175305 0.040314410 0.009889448 -0.013167460 0.002657890 -0.002386518 -0.004742749 -0.018912811 -0.017172992 -0.000634964 -0.009692977 0.013977115 -0.000451648 -0.005944008 -0.010356981 0.002812133 0.007516034 0.010384687 0.000195945 -0.004151614 -0.020676760 0.000634508 -0.008825267 0.023728544 0.000640300 0.012523789 -0.005576934 0.012502456 0.004614553 0.000220708 -0.003559181 0.008460180 -0.020523047 -0.000549407 -0.006119600 0.001276486 0.001194350 0.001094618 0.000930179 -0.005113530 0.001589635 0.004902041 -0.001562731 0.005549992 0.004330486 0.005907160 0.004425536 -0.003914758 -0.003084081 -0.004965670 -0.002527960 0.013514404 -0.001372913 0.010850042 -0.000090473 -0.001860326 -0.006795550 -0.003127709 0.005998791 0.000223773 0.003757594 -0.003505195 0.006326463 0.000883794 -0.004342555 -0.003989672 0.003022175 -0.001475622 -0.000298572 -0.005473373 0.005686537 -0.000337162 0.002890079 -0.002016072 0.006957473 0.002316218 -0.003341399 -0.000611737 0.000246396 0.042785896 0.011227996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1974.76804443785 -1974.76806088320 -0.000016445355 -1974.76806062890 0.000000254298 -1974.76806100008 -0.000000371180 -1974.76806101632 -0.000000016233 -1974.76806102072 -0.000000004404 -1974.76806102098 -0.000000000261 -1974.76806102100 -0.000000000016 -1974.76806102100 -0.000000000004 -1974.76806102 9 1.967944359484e+03 -7.677707970356e+03 2.227690179961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082125. IVT= 169572 IEndB= 169572 NGot= 4160749568 MDV= 3854212116 LenX= 3854212116 LenY= 3854162391 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 0.74384 1.22400 0.97492 1.00959 1.09375 0.91941 1.80364 1.78125 1.80240 0.22692 0.22899 0.22762 0.93845 0.64964 0.91577 0.94024 0.55499 0.96317 0.74384 1.22401 0.97481 1.00991 1.09235 0.92418 1.80371 1.78102 1.80256 0.22698 0.22901 0.22774 0.93849 0.64685 0.91654 0.95337 0.54518 0.97022 0.74384 1.22401 0.97481 1.00993 1.09239 0.92348 1.78645 1.79819 1.80269 0.22856 0.22745 0.22773 0.71648 0.86778 0.91816 0.64353 0.85335 0.97311 1.13241 0.85924 0.95240 0.92046 0.96484 1.14917 1.29000 0.19315 0.34842 0.44512 1.15934 0.83104 0.83005 0.76052 0.89672 0.92161 1.22974 0.09244 0.10056 0.47308 1.17456 0.81385 0.75171 0.57387 0.81603 0.74768 0.94801 -0.02136 0.04280 0.17519 1.17424 0.81416 0.72374 0.66525 0.84429 0.90119 0.94324 0.08579 0.15343 0.24047 1.17431 0.81422 0.73369 0.63524 0.84157 0.88936 0.91025 0.06605 0.16668 0.21675 1.17431 0.81395 0.75135 0.35483 0.90185 0.89273 0.82096 -0.12384 -0.21129 0.22810 1.17437 0.81383 0.77100 0.28238 0.82476 0.90472 0.83322 -0.10265 -0.04978 0.16465 1.17441 0.81421 0.73528 0.53029 0.77994 0.91182 0.87659 0.01373 0.14892 0.07770 1.17440 0.81387 0.72925 0.77085 0.93589 0.76375 0.85980 0.06016 -0.02239 0.24593 1.17437 0.81397 0.73175 0.73164 0.93459 0.76545 0.86969 0.08664 -0.04022 0.26481 1.17427 0.81434 0.72653 0.68170 0.91680 0.91505 0.87031 0.22312 0.22593 0.13311 1.17426 0.81430 0.72565 0.69281 0.90142 0.88679 0.91772 0.19696 0.17272 0.21572 1.17440 0.81398 0.73667 0.67181 0.79818 0.89147 0.86729 -0.08637 -0.00167 0.24915 1.17435 0.81406 0.75099 0.52016 0.93761 0.89390 0.79090 0.13109 0.00196 0.21504 0.51557 0.22514 0.50837 0.22423 0.50888 0.24548 0.51347 0.24613 0.51186 0.27967 0.50695 0.24505 0.51804 0.27009 0.50941 0.27292 0.50932 0.28913 0.51275 0.25687 0.50938 0.25208 0.50996 0.27855 0.50970 0.29269 0.50608 0.21334 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 Cl Cl Cl O N 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 0.001426 -0.010765 -0.011938 -0.255205 -0.295102 -0.022328 -0.545791 -0.448119 0.397042 0.383503 -0.062898 -0.331513 -0.332689 -0.681164 -0.698345 -0.114921 -0.230055 0.259286 0.267400 0.245632 0.240397 0.208467 0.247993 0.211869 0.217665 0.201547 0.230385 0.238539 0.211482 0.197612 0.280588 0.00000 1.53468005e+00 3.55782615e-01 2.22095302e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9008 0.9043 0.5645 4.0438 -117.3607 -128.4349 -122.8496 4.9306 2.1938 0.6334 5.5210 -5.5531 0.0321 4.9306 2.1938 0.6334 216.3957 -20.4703 -3.4523 74.1427 -39.9149 12.5281 54.0361 -10.0202 1.3412 3.5911 -8088.5796 -2280.9050 -343.0439 182.7874 -91.6994 112.7162 63.7221 -122.4256 66.1741 -1787.4576 -1494.3748 -442.0146 30.5197 -35.7257 34.8960 0 -1974.768061 5.709E-9 3.148E-5 4.1047363,-4.1286211,0.0238848,3.6657704,1.6310475,0.4709011 C01 [X(C12H14Cl3N1O1)] 1.5346801 0.3557826 0.2220953 @ 0.000010862 0.000041425 0.000005550 -0.000006766 -0.000028664 -0.000004513 -0.000039982 0.000028449 0.000009169 0.000045408 0.000072715 -0.000050426 0.000025571 0.000043530 -0.000041070 -0.000085580 -0.000070173 0.000012380 -0.000025316 -0.000002369 0.000041608 -0.000011475 -0.000037589 0.000026996 0.000050321 0.000069880 -0.000009409 -0.000034834 -0.000056899 0.000009305 0.000007290 -0.000023272 -0.000005843 -0.000053564 -0.000079918 0.000018279 0.000053967 0.000095259 -0.000011302 -0.000010123 -0.000005970 -0.000008164 -0.000015791 0.000000100 0.000014108 0.000115174 -0.000009886 -0.000005441 -0.000063555 -0.000005468 0.000001195 0.000019154 -0.000002807 0.000012281 -0.000006828 0.000004576 -0.000006053 0.000001732 0.000004641 -0.000014083 -0.000004694 -0.000010439 -0.000006171 0.000014415 0.000003773 -0.000009982 -0.000012260 0.000009368 0.000019057 0.000010911 -0.000005550 -0.000000869 -0.000008574 -0.000006665 0.000004638 0.000013785 -0.000007671 0.000012054 0.000004152 -0.000005630 -0.000008886 -0.000001624 -0.000002910 -0.000001341 -0.000010564 -0.000010921 -0.000001837 0.000008279 -0.000007124 0.000000208 0.000010508 0.000006209 -0.000001436 280.49349999999987 AuxInfo=1/0/N:14,15,7,17,8,11,6,9,16,13,12,10,3,2,1,5,4/E:(1,2)/CRV:4.3,8.3,9.3,10.3,11.3,12.3/rA:31ClClClONCCCC3C3CC3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s4s9;s5;s1s9;s2s10;s11;s11;s3s12;s13s16;s6;s7;s7;s8;s8;s5;s11;s14;s14;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000036808 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.49349999999987 0 1 AuxInfo=1/0/N:14,15,7,17,8,11,6,9,16,13,12,10,3,2,1,5,4/E:(1,2)/CRV:4.3,8.3,9.3,10.3,11.3,12.3/rA:31ClClClONCCCC3C3CC3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s4s9;s5;s1s9;s2s10;s11;s11;s3s12;s13s16;s6;s7;s7;s8;s8;s5;s11;s14;s14;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11861.inp" -scrdir="/scratch/" chk=000036808-Freq.chk nprocshared=8 mem=31GB #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 000036808 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 35 35 35 16 14 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 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000163 0.000047 0.080082 0.025047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.638162e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1507.3053421384 222 500 222 76 76 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 31 31 31 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 0 280.49349999999987 AuxInfo=1/0/N:14,15,7,17,8,11,6,9,16,13,12,10,3,2,1,5,4/E:(1,2)/CRV:4.3,8.3,9.3,10.3,11.3,12.3/rA:31ClClClONCCCC3C3CC3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s4s9;s5;s1s9;s2s10;s11;s11;s3s12;s13s16;s6;s7;s7;s8;s8;s5;s11;s14;s14;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.454568 0.000000 3.299385 5.555173 0.000000 5.110783 3.165543 5.999748 0.000000 6.233879 6.908331 8.570734 3.772183 0.000000 4.790970 4.662583 6.499293 1.524333 2.454166 0.000000 3.309870 5.154218 5.473595 2.461634 3.124329 1.560923 0.000000 5.881381 5.515849 7.738787 2.466226 1.476623 1.532800 2.620754 0.000000 2.775200 4.121065 4.111177 2.347371 4.512268 2.408610 1.518271 3.675932 0.000000 4.101749 2.796788 4.614407 1.390862 4.714934 2.341659 2.384561 3.540136 1.416351 0.000000 7.682865 7.960286 10.018744 4.938401 1.489042 3.798211 4.601939 2.525770 5.956081 6.028079 0.000000 1.810153 4.644762 2.816165 3.651048 5.766608 3.792522 2.658279 5.028162 1.400322 2.440680 7.227391 0.000000 4.646986 1.807680 4.097754 2.488835 6.082792 3.710328 3.723439 4.829756 2.452566 1.405159 7.345212 2.837091 0.000000 8.245724 8.326479 10.473102 5.513347 2.550717 4.606737 5.304080 3.122529 6.549295 6.564404 1.553488 7.772571 7.796754 0.000000 8.220656 9.279745 10.862145 6.170927 2.461958 4.849972 5.405919 3.834673 6.875356 7.158248 1.541708 8.050055 8.528769 2.554773 0.000000 2.823854 4.111709 1.810977 4.188859 6.933659 4.759141 3.901384 6.008555 2.430813 2.803840 8.362959 1.416771 2.443809 8.844817 9.295807 0.000000 4.136217 2.796878 2.775374 3.745059 7.069177 4.730182 4.316333 5.929571 2.819731 2.430208 8.415969 2.456303 1.410927 8.856974 9.507906 1.411250 0.000000 5.235207 5.033534 6.953659 2.115489 2.689791 1.104243 2.214841 2.170527 3.012220 2.926949 3.932739 4.310981 4.194433 5.030130 4.793558 5.251895 5.208410 0.000000 3.186722 5.973470 5.738717 3.323492 3.332272 2.218815 1.102262 3.260234 2.194420 3.220641 4.801329 3.006078 4.493898 5.709980 5.311557 4.339555 4.941201 2.398481 0.000000 3.412144 5.736746 5.781638 3.098263 3.041786 2.220650 1.108172 2.676198 2.168650 3.052930 4.424804 3.062760 4.318329 4.860704 5.221881 4.325560 4.831605 3.064414 1.784525 0.000000 6.820121 5.425060 8.416174 2.639286 2.104777 2.152767 3.543621 1.105430 4.405462 3.948466 2.630199 5.796559 5.094883 3.209775 4.053253 6.632771 6.342262 2.477842 4.166078 3.735650 0.000000 5.832415 5.444822 7.562292 2.691062 2.193711 2.167521 2.850431 1.115514 3.713285 3.572705 3.036145 4.966080 4.755492 3.084750 4.401709 5.877834 5.792598 3.084747 3.697279 2.551606 1.785384 0.000000 5.708084 7.314160 8.298917 4.193250 1.030151 2.804873 2.928498 2.097019 4.403276 4.889245 2.091216 5.509127 6.276704 2.849411 2.648735 6.775037 7.101594 3.180508 3.021665 2.581540 2.979665 2.475422 0.000000 8.261266 7.770680 10.381192 4.892909 2.090601 3.933887 5.034789 2.723489 6.273682 6.127232 1.109080 7.617909 7.374564 2.172789 2.163783 8.657565 8.554377 3.888492 5.269778 5.051574 2.374962 3.393299 2.964240 0.000000 9.343325 9.189680 11.566252 6.458001 3.498132 5.599340 6.379425 4.105516 7.624221 7.576137 2.204901 8.865998 8.781390 1.105958 2.821859 9.923055 9.887042 5.929789 6.750104 5.963717 3.997928 4.111761 3.850566 2.509066 0.000000 7.951932 8.753509 10.343365 5.913543 2.861479 4.924258 5.303579 3.549972 6.580475 6.793067 2.202401 7.683728 8.044431 1.107526 2.804080 8.816930 8.976903 5.455788 5.666095 4.665902 3.927066 3.326928 2.749871 3.100204 1.789467 0.000000 8.117176 7.560801 10.053602 4.972625 2.811896 4.340974 5.144830 2.817305 6.207120 6.043532 2.211197 7.447335 7.171558 1.105483 3.522977 8.394970 8.276134 4.906861 5.745141 4.712069 2.768787 2.524495 3.218183 2.540179 1.786138 1.792382 0.000000 8.108169 9.270195 10.764101 6.159717 2.682717 4.783089 5.346906 4.056305 6.805398 7.117009 2.186963 7.962059 8.489705 3.515531 1.103455 9.214407 9.448233 4.488373 5.076807 5.360747 4.251965 4.830199 2.935621 2.497805 3.822778 3.825768 4.370662 0.000000 9.312929 10.099130 11.927913 7.054697 3.431905 5.816079 6.466417 4.688817 7.915725 8.117873 2.193565 9.115865 9.463974 2.790786 1.104603 10.339349 10.495774 5.743689 6.408507 6.259443 4.733491 5.193897 3.686978 2.521487 2.605130 3.124483 3.816063 1.795557 0.000000 7.883056 9.654094 10.704628 6.513118 2.755849 5.123382 5.368485 4.180006 6.873154 7.345695 2.194869 7.929770 8.736327 2.830229 1.108099 9.239292 9.596267 5.196843 5.211173 5.014086 4.639636 4.580732 2.506330 3.094813 3.210349 2.626630 3.839047 1.791502 1.785533 0.000000 4.997521 2.933332 2.890969 4.652921 8.110369 5.754180 5.407555 6.919983 3.912678 3.423223 9.427729 3.444386 2.175311 9.828262 10.557201 2.173749 1.092985 6.199501 6.023160 5.903856 7.255927 6.749517 8.171669 9.521054 10.839683 9.969461 9.191688 10.499703 11.529412 10.667400 0.000000 C12H14Cl3NO 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 0 280.49349999999987 AuxInfo=1/0/N:14,15,7,17,8,11,6,9,16,13,12,10,3,2,1,5,4/E:(1,2)/CRV:4.3,8.3,9.3,10.3,11.3,12.3/rA:31ClClClONCCCC3C3CC3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s4s9;s5;s1s9;s2s10;s11;s11;s3s12;s13s16;s6;s7;s7;s8;s8;s5;s11;s14;s14;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4926487 0.1578523 0.1233032 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= 10153 NPrTT= 49224 LenC2= 8377 LenP2D= 26031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.33D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1974.48787577356 -1974.45465713003 0.033218643524 -1974.67227270090 -0.217615570868 -1974.71001400300 -0.037741302099 -1974.75857950990 -0.048565506901 -1974.76726919216 -0.008689682260 -1974.76794153021 -0.000672338054 -1974.76802007904 -0.000078548830 -1974.76802887454 -0.000008795496 -1974.76805960140 -0.000030726862 -1974.76805956386 0.000000037538 -1974.76805987153 -0.000000307663 -1974.76806017923 -0.000000307700 -1974.76806019894 -0.000000019707 -1974.76806020005 -0.000000001115 -1974.76806020017 -0.000000000119 -1974.76806020021 -0.000000000036 -1974.76806020013 0.000000000071 -1974.76806020 18 1.967944307566e+03 -7.677707668125e+03 2.227689958220e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082489. IVT= 169936 IEndB= 169936 NGot= 4160749568 MDV= 3854211752 LenX= 3854211752 LenY= 3854162027 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921922. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.16D-14 1.04D-09 XBig12= 3.48D+02 1.12D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.16D-14 1.04D-09 XBig12= 1.10D+02 3.05D+00. 93 vectors produced by pass 2 Test12= 1.16D-14 1.04D-09 XBig12= 7.68D-01 1.80D-01. 93 vectors produced by pass 3 Test12= 1.16D-14 1.04D-09 XBig12= 1.02D-03 3.43D-03. 65 vectors produced by pass 4 Test12= 1.16D-14 1.04D-09 XBig12= 2.49D-07 3.76D-05. 11 vectors produced by pass 5 Test12= 1.16D-14 1.04D-09 XBig12= 1.92D-11 3.80D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.04D-09 XBig12= 3.60D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 450 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.767 -5.014 192.346 8.329 0.695 95.268 345.767 -22.877 375.338 22.567 -3.333 149.551 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1404.500S Thu May 4 20:37:07 2017 -100.72193 -100.71554 -100.71414 -18.80975 -13.99241 -9.99035 -9.98942 -9.98557 -9.98272 -9.97578 -9.94888 -9.94291 -9.93866 -9.93630 -9.93472 -9.88999 -9.88980 -9.20077 -9.19444 -9.19292 -7.02684 -7.02066 -7.01913 -7.01278 -7.01215 -7.00625 -7.00584 -7.00481 -7.00428 -0.99369 -0.84611 -0.83684 -0.80859 -0.78920 -0.76407 -0.73894 -0.71143 -0.68427 -0.66585 -0.63044 -0.62132 -0.56824 -0.55880 -0.54787 -0.53479 -0.48527 -0.47727 -0.45440 -0.44849 -0.42399 -0.41509 -0.41142 -0.40608 -0.39801 -0.38779 -0.38067 -0.37668 -0.36864 -0.35701 -0.35488 -0.34629 -0.34087 -0.33124 -0.31934 -0.31357 -0.31068 -0.30654 -0.30024 -0.29589 -0.29111 -0.27741 -0.27148 -0.26435 -0.23225 -0.20433 -0.18258 -0.06573 -0.05681 -0.05152 -0.02479 0.01017 0.02712 0.05516 0.07445 0.08064 0.08883 0.09778 0.10134 0.11157 0.12080 0.12354 0.13424 0.13796 0.14320 0.15220 0.16091 0.16618 0.16790 0.17392 0.18329 0.19134 0.19555 0.20589 0.20840 0.22400 0.22820 0.24281 0.24375 0.24615 0.25925 0.27254 0.27537 0.27735 0.28889 0.30277 0.31991 0.32243 0.32731 0.33076 0.33592 0.34632 0.34976 0.35861 0.35991 0.36447 0.37076 0.37776 0.38808 0.39096 0.39411 0.40057 0.40887 0.42641 0.44830 0.46385 0.47145 0.47474 0.47963 0.49496 0.51017 0.52019 0.53120 0.54091 0.56589 0.58659 0.62104 0.63500 0.64267 0.65099 0.67195 0.67997 0.68735 0.71263 0.71525 0.72474 0.74377 0.76265 0.77955 0.79556 0.83048 0.84876 0.86055 0.86893 0.89308 0.91196 0.92241 0.93510 0.94308 0.96822 0.98780 0.99909 1.01050 1.01908 1.04212 1.04564 1.05662 1.06894 1.09684 1.11349 1.11902 1.13188 1.15005 1.15993 1.17663 1.19099 1.21864 1.25057 1.26476 1.32864 1.35215 1.41902 1.51809 1.80884 5.85117 5.85300 5.86882 5.88287 5.88616 5.89814 5.90337 5.91113 5.95399 8.74732 8.84183 8.90363 22.24906 22.47555 22.50954 22.52349 22.54435 22.61540 22.61858 22.62507 22.63773 22.64621 22.67611 22.77222 31.49938 41.55597 217.64358 217.74874 217.81944 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 Cl Cl Cl O N 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 0.001418 -0.010763 -0.011946 -0.255183 -0.295187 -0.022410 -0.545838 -0.447866 0.397107 0.383407 -0.062840 -0.331447 -0.332656 -0.681182 -0.698308 -0.114926 -0.230119 0.259305 0.267408 0.245644 0.240338 0.208413 0.247993 0.211848 0.217662 0.201544 0.230379 0.238530 0.211468 0.197600 0.280609 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 Cl Cl Cl O N C C C C C C C C C C C C 0.001418 -0.010763 -0.011946 -0.255183 -0.047193 0.236895 -0.032786 0.000884 0.397107 0.383407 0.149008 -0.331447 -0.332656 -0.031597 -0.050710 -0.114926 0.050489 0.00000 -1.52500479e+00 -4.04167781e-01 2.04945888e-01 2.25766599e+02 -5.01381692e+00 1.92345843e+02 8.32859809e+00 6.94782854e-01 9.52683913e+01 -5.4625 -4.7490 0.0018 0.0019 0.0020 9.0477 21.3607 29.1886 37.7348 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7073 29.0698 37.7051 62.9001 81.9303 128.7684 134.3380 147.4951 167.0122 182.4418 201.0239 211.8324 217.2329 252.8391 256.3861 286.0960 311.6822 346.0377 348.3724 387.4264 399.3929 453.2014 479.9073 496.2475 505.8061 533.2843 599.1065 619.0794 656.4078 668.9219 710.0180 733.5484 803.7335 841.2368 852.8771 893.1152 896.2982 912.2235 912.7588 920.8409 937.4960 955.6167 1044.0583 1098.4121 1121.8625 1127.5628 1130.4293 1146.9205 1167.0925 1174.9634 1193.8180 1226.1730 1240.0972 1262.9615 1272.5135 1310.2560 1322.7271 1345.5000 1352.3672 1368.7888 1378.1276 1391.6715 1417.1727 1424.2562 1450.1086 1460.4829 1463.7937 1465.2082 1476.8158 1483.6104 1484.0146 1572.9628 1603.9676 2901.5352 2967.4169 2974.5206 2982.1975 2984.5747 3036.7336 3049.5595 3062.2254 3071.0393 3072.8985 3076.9833 3096.6430 3179.7999 3426.6115 5.1867 2.8528 4.8238 5.5229 6.5822 3.2878 8.0171 7.6457 4.6413 14.3245 2.6702 1.2039 3.3503 1.4889 2.7437 3.7133 16.8219 7.1068 5.3384 2.5454 3.7701 2.1875 3.5384 4.0624 3.6865 5.7313 10.8111 4.0814 2.7422 2.6971 5.5821 11.4728 2.9153 2.5862 1.3977 1.8372 8.6429 1.3146 3.7964 2.6150 1.4444 2.2857 1.6976 3.1578 2.6529 1.5362 2.2019 2.2353 2.1160 2.0602 1.7765 2.5509 1.5833 1.3011 1.5100 1.4231 1.2642 1.7978 3.4057 1.3725 1.3364 1.2297 4.0524 8.5540 1.1564 1.0998 1.0522 1.0551 1.0776 1.0807 1.0555 8.8929 11.1620 1.0697 1.0358 1.0451 1.0770 1.0674 1.0858 1.0919 1.0986 1.0993 1.0975 1.0957 1.1002 1.0928 1.0738 0.0013 0.0014 0.0040 0.0129 0.0260 0.0321 0.0852 0.0980 0.0763 0.2809 0.0636 0.0318 0.0932 0.0561 0.1063 0.1791 0.9628 0.5014 0.3817 0.2251 0.3543 0.2647 0.4801 0.5894 0.5557 0.9603 2.2863 0.9216 0.6961 0.7111 1.6580 3.6373 1.1096 1.0783 0.5990 0.8634 4.0909 0.6445 1.8635 1.3064 0.7480 1.2298 1.0902 2.2447 1.9672 1.1508 1.6578 1.7324 1.6982 1.6758 1.4918 2.2597 1.4346 1.2227 1.4407 1.4394 1.3032 1.9176 3.6698 1.5151 1.4955 1.4032 4.7952 10.2234 1.4327 1.3821 1.3283 1.3346 1.3847 1.4015 1.3696 12.9637 16.9194 5.3062 5.3737 5.4478 5.6432 5.6020 5.8996 5.9828 6.0698 6.1087 6.1057 6.1124 6.2161 6.5099 7.4284 0.1244 0.1830 0.0914 0.3795 0.3499 1.3933 0.3697 0.3418 1.2907 0.0840 4.6452 0.6990 0.3752 2.1977 2.2288 7.0563 0.0180 0.8816 3.5148 3.2978 0.5151 1.2466 7.4362 11.2852 3.4279 16.9211 0.5351 27.0738 44.5046 38.2796 8.8836 56.6513 25.2336 32.8140 19.3111 27.0244 25.1689 3.9489 2.6275 36.7186 6.0147 37.9564 9.6395 10.0231 66.1070 75.1102 47.1006 3.6877 71.8561 58.6062 10.2664 21.8333 39.3573 8.2419 22.1608 6.4055 10.9863 16.3144 41.7485 24.3093 15.5738 28.5130 208.1428 11.1023 33.6154 15.8245 0.4932 8.6195 4.6771 17.0254 12.4107 5.0666 17.1759 60.9190 25.2816 18.5651 26.7888 20.4713 6.7788 29.4454 8.5141 38.4836 90.7601 15.6424 34.7744 1.0235 1.2480 17 17 17 8 7 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 -0.01 0.00 -0.06 -0.02 0.00 0.01 -0.04 0.00 0.18 0.01 0.00 -0.17 0.00 0.02 -0.04 0.00 0.00 -0.15 0.01 -0.01 -0.22 0.04 -0.01 -0.07 0.00 0.00 -0.11 0.00 0.00 -0.10 0.03 0.01 0.12 -0.01 0.00 -0.04 -0.02 0.00 -0.01 0.18 -0.08 0.17 -0.04 0.06 0.14 -0.02 0.00 0.06 -0.03 0.00 0.07 -0.06 0.03 -0.14 0.06 0.05 -0.28 -0.03 -0.09 -0.27 0.04 0.00 -0.02 0.11 -0.05 -0.09 0.03 -0.01 -0.11 -0.02 0.05 0.20 0.19 -0.08 0.30 0.22 -0.12 0.10 0.23 -0.12 0.16 -0.14 0.12 0.11 -0.03 0.07 0.25 -0.01 0.03 0.06 -0.03 0.00 0.15 -0.03 0.00 -0.05 0.01 0.00 0.05 -0.02 -0.02 0.02 0.00 0.02 -0.03 0.04 -0.04 0.05 0.00 0.03 -0.03 -0.01 0.02 -0.04 0.00 0.03 -0.03 -0.01 0.01 -0.03 0.00 0.01 -0.01 0.02 -0.06 -0.03 -0.02 0.00 -0.02 0.00 0.00 0.02 -0.01 0.20 -0.08 0.08 -0.21 0.16 -0.01 -0.01 0.01 0.00 -0.01 0.03 0.00 0.04 -0.03 -0.01 0.03 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