Gaussian 09 GINC-KIMIK2029 CBGUSER 000292065 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 273.6958999999998 0 1 AuxInfo=1/0/N:11,14,5,13,12,9,15,16,17,18,7,8,10,19,4,6,1,3,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35ClS1NC3CC3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s7;s4;s6;s5;s8;s9s12;s8;s10;s10;s15;s16;s1s17s18;s5;s5;s7;s9;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27329.inp" -scrdir="/scratch/" chk=000292065.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292065 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 35 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 6 4 5 6 7 9 11 20 21 10 8 22 12 14 13 23 15 16 24 25 26 13 27 28 29 30 31 17 32 18 33 19 34 19 35 1.7267 1.659 1.4573 1.4989 1.3613 1.4004 1.4036 1.5243 1.1184 1.113 1.4809 1.4043 1.0891 1.4045 1.4924 1.3969 1.0879 1.4048 1.4054 1.096 1.1006 1.0968 1.397 1.0886 1.0907 1.0996 1.0981 1.1015 1.3966 1.0911 1.3967 1.0931 1.3968 1.0897 1.3967 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 7 3 3 3 11 11 20 2 2 3 4 4 8 7 7 12 4 4 13 6 6 15 5 5 5 24 24 25 8 8 13 9 9 12 8 8 8 29 29 30 10 10 17 10 10 18 15 15 19 16 16 19 1 1 17 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 5 6 6 7 9 9 11 20 21 20 21 21 3 10 10 8 22 22 12 14 14 13 23 23 15 16 16 24 25 26 25 26 26 13 27 27 12 28 28 29 30 31 30 31 31 17 32 32 18 33 33 19 34 34 19 35 35 17 18 18 115.5297 122.3829 121.7467 119.7199 118.933 121.3442 111.139 109.3003 108.2273 110.5021 110.6286 106.9212 121.9297 117.8653 120.1842 119.347 120.3758 120.276 119.6061 119.653 120.7397 118.6994 120.804 120.4956 120.7328 118.9933 120.2086 112.2372 111.3729 110.7632 107.5303 107.7854 106.913 120.2939 119.9654 119.7405 120.7086 119.5519 119.7393 111.8649 112.9307 110.8658 106.9397 106.9785 106.9271 120.1316 120.0942 119.7736 120.0473 120.0538 119.8946 118.6582 120.6467 120.6948 118.7242 120.5928 120.6795 118.8736 118.9049 122.2214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 4 6 6 6 4 4 5 5 3 3 9 9 3 3 7 7 3 3 3 20 20 20 21 21 21 2 2 3 3 4 4 22 22 7 7 14 14 7 7 7 12 12 12 4 4 23 23 6 6 16 16 6 6 15 15 8 8 27 27 10 10 32 32 10 10 33 33 15 15 34 34 16 16 35 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 9 7 9 11 20 21 11 20 21 2 10 2 10 8 22 8 22 13 23 13 23 24 25 26 24 25 26 24 25 26 15 16 15 16 12 14 12 14 13 27 13 27 29 30 31 29 30 31 12 28 12 28 17 32 17 32 18 33 18 33 9 28 9 28 19 34 19 34 19 35 19 35 1 18 1 18 1 17 1 17 -110.6115 68.7736 62.7906 -117.8243 86.8133 -150.9597 -34.8555 -86.6348 35.5922 151.6963 -175.1347 6.5613 -2.1378 179.5582 179.6049 -0.8026 0.235 179.8275 -179.3577 1.0064 0.017 -179.6189 -57.4104 63.2167 -177.936 -178.9378 -58.3106 60.5366 62.8467 -176.5262 -57.6789 -119.9875 57.0807 58.3843 -124.5475 -0.3367 179.2657 -179.9296 -0.3272 0.1916 -179.9645 -179.4064 0.4376 48.9736 169.6808 -70.3468 -131.4286 -10.7214 109.251 -0.167 -179.9682 179.4701 -0.3311 177.762 -1.954 0.7294 -178.9866 -178.1821 1.0673 -1.0981 178.1513 0.0634 179.8642 -179.7809 0.02 0.0702 -179.7604 179.7871 -0.0435 0.6537 179.9835 -178.5968 0.7329 179.5071 -0.5201 -0.6624 179.3105 -179.8698 0.1573 0.801 -179.1719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 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 35 35 35 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= 59098 LenC2= 10673 LenP2D= 34000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.19D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.00444 0.00577 0.00815 0.01009 0.01352 0.01557 0.01733 0.01783 0.02018 0.02041 0.02053 0.02068 0.02074 0.02078 0.02090 0.02094 0.02111 0.02113 0.02129 0.02130 0.02133 0.02133 0.02135 0.02661 0.04355 0.04600 0.05187 0.05589 0.05776 0.07173 0.07285 0.09239 0.12740 0.14536 0.15862 0.15949 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16019 0.16030 0.16055 0.16144 0.17752 0.21935 0.22000 0.22097 0.23284 0.23356 0.23455 0.24430 0.24885 0.24975 0.24998 0.25026 0.26051 0.26707 0.29335 0.30159 0.31945 0.32453 0.32619 0.33219 0.33534 0.33653 0.33755 0.33917 0.34055 0.34167 0.34475 0.34497 0.34719 0.34795 0.34834 0.34896 0.34964 0.35024 0.35286 0.37162 0.40905 0.41343 0.41502 0.41627 0.41776 0.44960 0.45026 0.45234 0.45739 0.45967 0.46149 0.46417 0.48940 0.51780 0.54690 RFO step: Lambda=-2.02306218D-07. 1 2 3 0.00150465 0.00000111 0.00000000 0.00000073 0.00000018 0.00000018 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 3.44735 3.25887 2.74790 2.82531 2.62034 2.67217 2.67707 2.91298 2.08492 2.08599 2.83188 2.67855 2.07060 2.67921 2.86946 2.66471 2.06986 2.68738 2.68289 2.08740 2.08423 2.08831 2.67272 2.07136 2.07028 2.08852 2.08488 2.09120 2.66565 2.06694 2.66431 2.06835 2.66088 2.06661 2.66279 2.06655 2.01965 2.14706 2.09508 2.09548 2.09182 2.09520 1.96062 1.87001 1.87856 1.92049 1.92728 1.90506 2.14439 2.07712 2.05984 2.11117 2.07996 2.09205 2.06840 2.09977 2.11501 2.08255 2.09867 2.10175 2.12033 2.08946 2.07094 1.94197 1.92293 1.91514 1.90512 1.88850 1.88907 2.10550 2.08605 2.09164 2.10331 2.08767 2.09217 1.94600 1.94659 1.93644 1.88430 1.86857 1.87856 2.11115 2.09504 2.07672 2.11332 2.07234 2.09738 2.07274 2.10665 2.10379 2.07173 2.10802 2.10339 2.07836 2.07867 2.12612 -2.05947 1.04244 0.86097 -2.32030 1.35674 -2.81539 -0.76851 -1.57075 0.54030 2.58718 -2.80808 0.39939 0.10319 -2.97252 3.12574 -0.01920 0.02391 -3.12103 -3.11320 0.05097 -0.01128 -3.13029 -1.02820 1.08728 -3.11765 -3.10998 -0.99450 1.08376 1.06904 -3.09866 -1.02041 -2.33555 0.72966 0.74277 -2.47520 -0.02178 3.11776 3.12318 -0.02046 0.00750 -3.13270 -3.13202 0.01096 0.83942 2.94738 -1.24168 -2.30428 -0.19632 1.89780 -0.00284 -3.13629 3.11613 -0.01732 3.06856 -0.04777 0.00255 -3.11378 -3.08982 0.03357 -0.02244 3.10095 0.00469 3.13812 -3.13830 -0.00487 0.01849 -3.12158 3.13508 -0.00499 0.02056 -3.13161 -3.10257 0.02844 3.12925 -0.02063 -0.01387 3.11944 3.13465 0.00134 0.00361 -3.12969 0.00003 0.00009 -0.00007 -0.00002 0.00011 0.00002 0.00000 0.00007 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00004 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00003 -0.00003 0.00001 0.00003 0.00002 0.00003 0.00002 0.00004 0.00001 -0.00004 0.00006 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00006 -0.00001 -0.00005 0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00002 0.00004 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00042 0.00010 -0.00003 0.00004 -0.00003 -0.00001 0.00000 0.00006 -0.00003 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 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0.00023 0.00022 0.00023 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00007 0.00012 0.00008 0.00000 0.00002 -0.00014 -0.00012 0.00003 0.00004 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00007 0.00006 0.00005 0.00004 0.00002 -0.00004 0.00000 -0.00006 -0.00004 0.00002 -0.00003 0.00003 -0.00027 0.00015 -0.00017 -0.00009 0.00021 0.00004 0.00001 0.00023 -0.00005 -0.00001 0.00000 0.00002 0.00005 0.00004 0.00015 0.00003 0.00006 0.00000 -0.00002 0.00003 0.00000 0.00002 0.00001 0.00007 -0.00001 -0.00002 0.00001 -0.00001 -0.00008 0.00006 -0.00006 0.00001 0.00012 0.00008 0.00012 0.00007 0.00042 0.00008 -0.00036 0.00016 -0.00009 -0.00008 -0.00001 -0.00021 0.00014 -0.00023 0.00006 0.00026 0.00003 0.00014 -0.00015 0.00012 -0.00012 0.00000 -0.00013 0.00013 0.00001 0.00005 -0.00010 0.00005 -0.00007 0.00014 -0.00005 -0.00008 -0.00005 -0.00017 0.00014 -0.00006 0.00023 0.00010 -0.00008 -0.00002 -0.00006 0.00003 0.00002 -0.00011 -0.00022 -0.00013 0.00024 0.00010 0.00015 -0.00004 0.00002 0.00002 0.00003 0.00013 -0.00016 0.00025 -0.00013 -0.00011 0.00017 -0.00005 -0.00012 0.00020 0.00016 -0.00036 0.00028 -0.00004 0.00096 0.00064 0.00144 0.00101 0.00128 0.00073 0.00030 0.00057 -0.00028 -0.00057 0.00052 0.00023 -0.00016 -0.00009 0.00015 0.00023 0.00019 0.00026 -0.00012 -0.00005 -0.00004 0.00005 0.00020 0.00039 0.00048 0.00063 0.00018 0.00027 0.00041 -0.00086 -0.00057 -0.00058 -0.00029 -0.00008 -0.00009 -0.00015 -0.00017 -0.00003 0.00009 -0.00002 0.00011 -0.00173 -0.00165 -0.00170 -0.00175 -0.00167 -0.00172 0.00002 0.00004 -0.00006 -0.00003 0.00015 0.00001 -0.00014 -0.00029 -0.00017 -0.00037 0.00011 -0.00009 0.00006 0.00003 -0.00006 -0.00009 0.00011 0.00004 0.00025 0.00018 -0.00005 0.00002 0.00015 0.00022 -0.00006 -0.00004 0.00001 0.00003 0.00003 0.00001 -0.00003 -0.00006 0.00015 0.00025 -0.00020 -0.00005 0.00017 0.00003 0.00001 0.00029 -0.00008 -0.00001 -0.00003 0.00001 0.00005 0.00002 0.00016 0.00001 0.00006 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00007 -0.00001 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-0.00145 -0.00149 0.00005 0.00007 -0.00005 -0.00003 0.00012 -0.00006 -0.00002 -0.00021 -0.00017 -0.00035 -0.00003 -0.00021 0.00009 0.00007 -0.00008 -0.00010 0.00008 0.00002 0.00026 0.00020 0.00003 0.00008 0.00020 0.00026 -0.00005 -0.00008 0.00001 -0.00002 -0.00001 0.00003 -0.00007 -0.00003 3.44750 3.25912 2.74770 2.82526 2.62051 2.67220 2.67708 2.91326 2.08484 2.08598 2.83185 2.67855 2.07066 2.67923 2.86962 2.66472 2.06992 2.68738 2.68288 2.08742 2.08422 2.08832 2.67272 2.07143 2.07027 2.08849 2.08488 2.09118 2.66558 2.06700 2.66426 2.06837 2.66093 2.06667 2.66286 2.06661 2.01998 2.14722 2.09478 2.09567 2.09168 2.09513 1.96050 1.86977 1.87876 1.92021 1.92735 1.90545 2.14444 2.07711 2.05980 2.11128 2.07983 2.09207 2.06827 2.09990 2.11501 2.08259 2.09853 2.10183 2.12027 2.08954 2.07092 1.94187 1.92286 1.91492 1.90532 1.88848 1.88932 2.10561 2.08597 2.09160 2.10325 2.08772 2.09219 1.94586 1.94633 1.93628 1.88457 1.86870 1.87875 2.11111 2.09510 2.07671 2.11335 2.07246 2.09723 2.07288 2.10655 2.10375 2.07179 2.10800 2.10334 2.07847 2.07875 2.12594 -2.05893 1.04250 0.86245 -2.31931 1.35922 -2.81349 -0.76618 -1.56924 0.54123 2.58855 -2.80834 0.39889 0.10398 -2.97197 3.12549 -0.01937 0.02414 -3.12072 -3.11293 0.05134 -0.01149 -3.13040 -1.02844 1.08717 -3.11764 -3.10964 -0.99404 1.08434 1.06903 -3.09855 -1.02017 -2.33637 0.72899 0.74219 -2.47564 -0.02187 3.11766 3.12301 -0.02065 0.00743 -3.13260 -3.13209 0.01107 0.83790 2.94595 -1.24316 -2.30580 -0.19776 1.89631 -0.00279 -3.13623 3.11608 -0.01735 3.06868 -0.04784 0.00253 -3.11399 -3.08998 0.03323 -0.02247 3.10074 0.00478 3.13820 -3.13838 -0.00497 0.01857 -3.12156 3.13534 -0.00478 0.02059 -3.13153 -3.10236 0.02870 3.12920 -0.02071 -0.01386 3.11941 3.13464 0.00137 0.00355 -3.12973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000022 0.005905 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.764662e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 6 4 5 6 7 9 11 20 21 10 8 22 12 14 13 23 15 16 24 25 26 13 27 28 29 30 31 17 32 18 33 19 34 19 35 1.8243 1.7245 1.4541 1.4951 1.3866 1.4141 1.4166 1.5415 1.1033 1.1039 1.4986 1.4174 1.0957 1.4178 1.5185 1.4101 1.0953 1.4221 1.4197 1.1046 1.1029 1.1051 1.4143 1.0961 1.0955 1.1052 1.1033 1.1066 1.4106 1.0938 1.4099 1.0945 1.4081 1.0936 1.4091 1.0936 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A59 A60 4 4 5 3 3 7 3 3 3 11 11 20 2 2 3 4 4 8 7 7 12 4 4 13 6 6 15 5 5 5 24 24 25 8 8 13 9 9 12 8 8 8 29 29 30 10 10 17 10 10 18 15 15 19 16 16 19 1 1 17 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 5 6 6 7 9 9 11 20 21 20 21 21 3 10 10 8 22 22 12 14 14 13 23 23 15 16 16 24 25 26 25 26 26 13 27 27 12 28 28 29 30 31 30 31 31 17 32 32 18 33 33 19 34 34 19 35 35 17 18 18 115.7174 123.0177 120.0395 120.0622 119.8524 120.0463 112.3351 107.1437 107.6334 110.0357 110.4253 109.1517 122.8647 119.01 118.0199 120.9612 119.1729 119.8656 118.5108 120.3082 121.181 119.3211 120.2447 120.4214 121.4858 119.7171 118.656 111.2669 110.176 109.7297 109.1555 108.2033 108.2356 120.6362 119.5217 119.8421 120.5111 119.6146 119.8727 111.4974 111.5315 110.9498 107.9622 107.0611 107.6337 120.9602 120.037 118.9873 121.0843 118.7364 120.171 118.7591 120.7024 120.5384 118.7013 120.7808 120.5151 119.0814 119.099 121.8179 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 6 4 4 4 6 6 6 4 4 5 5 3 3 9 9 3 3 7 7 3 3 3 20 20 20 21 21 21 2 2 3 3 4 4 22 22 7 7 14 14 7 7 7 12 12 12 4 4 23 23 6 6 16 16 6 6 15 15 8 8 27 27 10 10 32 32 10 10 33 33 15 15 34 34 16 16 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 9 7 9 11 20 21 11 20 21 2 10 2 10 8 22 8 22 13 23 13 23 24 25 26 24 25 26 24 25 26 15 16 15 16 12 14 12 14 13 27 13 27 29 30 31 29 30 31 12 28 12 28 17 32 17 32 18 33 18 33 9 28 9 28 19 34 19 34 19 35 19 35 1 18 1 18 1 17 1 -117.9987 59.7277 49.3299 -132.9437 77.7356 -161.3102 -44.0325 -89.9971 30.9571 148.2347 -160.891 22.8836 5.9123 -170.3131 179.0918 -1.0999 1.3699 -178.8219 -178.3731 2.9206 -0.6463 -179.3526 -58.9117 62.2966 -178.6283 -178.1887 -56.9804 62.0947 61.2515 -177.5402 -58.4651 -133.8174 41.8065 42.5574 -141.8186 -1.248 178.6344 178.9451 -1.1725 0.4296 -179.4904 -179.4518 0.6282 48.0951 168.8726 -71.1431 -132.0257 -11.2481 108.7362 -0.1628 -179.6963 178.5412 -0.9924 175.8153 -2.7373 0.1462 -178.4063 -177.0334 1.9237 -1.2858 177.6712 0.2688 179.8012 -179.8113 -0.279 1.0593 -178.8533 179.6267 -0.2858 1.1782 -179.4283 -177.764 1.6296 179.2926 -1.1822 -0.7947 178.7305 179.6021 0.0769 0.2069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6958999999998 AuxInfo=1/0/N:11,14,5,13,12,9,15,16,17,18,7,8,10,19,4,6,1,3,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35ClS1NC3CC3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s7;s4;s6;s5;s8;s9s12;s8;s10;s10;s15;s16;s1s17s18;s5;s5;s7;s9;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.879127 0.000000 6.792066 2.644679 0.000000 6.544598 4.008236 1.457326 0.000000 8.273334 3.030716 1.498867 2.500642 0.000000 5.978608 1.659018 1.361297 2.470209 2.499381 0.000000 6.188384 4.672800 2.471508 1.400377 3.506111 3.133730 0.000000 6.419413 6.045661 3.755118 2.420892 4.697823 4.459516 1.404301 0.000000 7.099920 4.981794 2.464345 1.403584 3.142712 3.515616 2.444580 2.818853 0.000000 4.498318 2.691121 2.464437 2.890380 3.860685 1.480923 3.161440 4.265536 3.857364 0.000000 8.917923 3.583826 2.493556 3.272167 1.524262 3.288217 3.768132 4.944152 4.163495 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0.75511 0.24609 0.05851 0.29559 1.17433 0.81388 0.75130 0.55116 0.78745 0.92272 0.92887 0.22556 0.09154 0.25457 1.17439 0.81398 0.76134 0.36071 0.75848 0.91783 0.91470 0.18255 -0.21230 -0.17435 1.17433 0.81404 0.75056 0.53665 0.78986 0.93307 0.91674 0.24176 0.12179 0.14204 1.17432 0.81384 0.75745 0.37235 0.87268 0.82819 0.91991 -0.03093 0.02678 -0.21764 1.17420 0.81438 0.72643 0.67337 0.91348 0.93297 0.88149 0.19306 0.21676 0.14495 1.17436 0.81404 0.75220 0.55721 0.77742 0.94072 0.91075 0.23772 0.20165 0.08999 1.17439 0.81410 0.75690 0.50891 0.76151 0.92122 0.93806 0.23560 -0.04456 0.12131 1.17415 0.81429 0.72384 0.72976 0.93184 0.91367 0.90745 0.23268 0.20571 0.19295 1.17436 0.81394 0.75458 0.53426 0.88040 0.81444 0.93091 0.10706 0.14684 0.17252 1.17438 0.81397 0.75534 0.53779 0.86606 0.82758 0.92482 0.11225 0.17490 0.15973 1.17435 0.81406 0.75227 0.50656 0.88024 0.83923 0.91415 0.08226 0.19725 0.05701 1.17435 0.81407 0.75254 0.50547 0.88271 0.82928 0.92173 0.10789 0.12136 0.10142 1.17438 0.81398 0.75539 0.61125 0.80535 0.83140 0.95908 0.03884 0.13578 0.02408 0.50098 0.24911 0.51293 0.26510 0.51616 0.21637 0.51707 0.22277 0.51375 0.25965 0.50836 0.23984 0.51171 0.26372 0.51901 0.23780 0.51817 0.24933 0.51089 0.25752 0.51305 0.25997 0.50833 0.24821 0.51703 0.23121 0.51311 0.21962 0.51412 0.22988 0.51387 0.22957 -3.6338 3.6407 0.7820 5.2030 -129.5215 -135.0628 -114.2680 1.4603 -1.8371 -1.2137 -3.2374 -8.7787 12.0161 1.4603 -1.8371 -1.2137 -110.4152 126.1988 56.5401 -57.4005 -4.5341 22.8914 -20.9629 19.4547 28.5706 5.8261 -4743.2477 -3192.1885 -899.6994 -158.7369 300.1607 -214.6249 -116.1309 238.5019 -66.9459 -1251.9196 -857.1309 -662.6065 -13.0999 89.4723 -84.1873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6958999999998 AuxInfo=1/0/N:11,14,5,13,12,9,15,16,17,18,7,8,10,19,4,6,1,3,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35ClS1NC3CC3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s7;s4;s6;s5;s8;s9s12;s8;s10;s10;s15;s16;s1s17s18;s5;s5;s7;s9;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.090332 0.000000 6.939218 2.737146 0.000000 6.747191 4.077320 1.454128 0.000000 8.400220 3.077997 1.495087 2.497310 0.000000 6.140869 1.724522 1.386623 2.496918 2.496720 0.000000 6.417074 4.615827 2.484775 1.414051 3.572543 3.083824 0.000000 6.699252 6.025798 3.790359 2.463921 4.772519 4.454694 1.417426 0.000000 7.349001 5.191352 2.484383 1.416646 3.088782 3.647514 2.452028 2.852742 0.000000 4.644039 2.779614 2.474018 2.928504 3.854999 1.498565 3.146615 4.296133 3.990026 0.000000 9.248892 3.616184 2.522517 3.210924 1.541482 3.342827 3.815280 4.942526 3.965859 4.708734 0.000000 7.297783 6.816232 4.275817 2.821957 5.091522 5.173409 2.436727 1.417776 2.452313 5.065876 5.450469 0.000000 7.603611 6.465809 3.770482 2.439621 4.398884 4.849531 2.815233 2.460508 1.410101 4.940702 5.037246 1.414340 0.000000 6.812331 6.913188 5.030678 3.852541 6.035972 5.463824 2.546980 1.518452 4.371113 5.128572 5.974933 2.558321 3.857965 0.000000 4.105474 3.968589 3.024889 3.044743 4.429299 2.548365 3.411957 4.241556 3.656026 1.422098 5.516230 4.684944 4.435217 5.191243 0.000000 4.105291 3.202522 3.679053 4.095728 4.980642 2.524015 3.914213 4.960185 5.265125 1.419727 5.571955 5.951654 6.080405 5.422480 2.444259 0.000000 2.794213 5.114873 4.407220 4.245157 5.834101 3.842819 4.325251 4.858416 4.737804 2.464978 6.871174 5.282135 5.229762 5.539291 1.410602 2.828835 0.000000 2.795293 4.547880 4.879105 5.048610 6.263777 3.826953 4.719665 5.483607 6.066707 2.463804 6.911133 6.424071 6.679756 5.736869 2.830043 1.409891 2.461775 0.000000 1.824258 5.330026 5.147971 5.086980 6.598570 4.316796 4.875025 5.420412 5.823525 2.819785 7.450757 6.107260 6.290237 5.779051 2.425643 2.425179 1.408075 1.409090 0.000000 8.588581 2.613616 2.103568 3.384287 1.103293 2.589268 4.474749 5.745311 3.960086 4.016490 2.181460 6.087363 5.334076 6.986736 4.659983 5.081389 6.057649 6.391650 6.780635 0.000000 8.853491 4.085064 2.110370 2.625874 1.103858 3.326180 3.868526 4.846975 2.666704 4.511917 2.186852 4.852862 3.926967 6.233054 4.785318 5.765945 6.165452 6.956740 7.102777 1.798571 0.000000 6.258514 4.184417 2.693628 2.170399 3.788385 2.878487 1.095715 2.180933 3.439064 2.922398 3.804976 3.433758 3.910813 2.753172 3.582160 3.347728 4.440019 4.236257 4.691560 4.568690 4.351450 0.000000 7.846195 5.258937 2.711104 2.183982 2.972352 3.883288 3.445701 3.947910 1.095325 4.379103 4.101010 3.446056 2.179972 5.466193 3.973267 5.755578 5.113054 6.598824 6.306712 3.659850 2.281753 4.343418 0.000000 9.262132 4.384063 2.793491 2.957442 2.198071 3.776253 3.296010 4.217261 3.653503 4.942747 1.104603 4.719372 4.478250 5.178204 5.651853 5.784033 6.938380 7.038532 7.520393 3.106427 2.553830 3.382448 4.010854 0.000000 9.043841 3.074184 2.802397 3.670168 2.182976 3.169697 4.034672 5.267331 4.687854 4.524558 1.102924 6.009354 5.764390 6.117831 5.566208 5.142851 6.866855 6.521342 7.250334 2.503217 3.099110 3.717179 4.917705 1.798921 0.000000 10.298824 4.325783 3.469091 4.163951 2.178878 4.293947 4.848970 5.890432 4.696833 5.716724 1.105087 6.266419 5.742578 6.934489 6.486323 6.598506 7.867115 7.956434 8.491310 2.530398 2.513065 4.890501 4.655821 1.789978 1.788983 0.000000 7.782527 7.896695 5.371907 3.918060 6.153127 6.248196 3.431819 2.177862 3.442271 6.050042 6.445791 1.096116 2.178234 2.765724 5.582319 6.854410 6.002364 7.191459 6.785273 7.161518 5.856498 4.343138 4.347662 5.642400 7.016008 7.217218 0.000000 8.281087 7.355076 4.652732 3.432593 5.120594 5.768303 3.910775 3.450220 2.171497 5.861450 5.821184 2.178093 1.095545 4.734788 5.205239 7.049378 5.916813 7.589974 7.071670 6.003890 4.461526 5.006351 2.506170 5.284580 6.642832 6.400556 2.505448 0.000000 7.399806 6.811391 5.160672 4.166411 6.031175 5.547716 2.799476 2.181085 4.887016 5.388556 5.702593 3.355752 4.554649 1.105196 5.721921 5.553906 6.180650 6.002960 6.288330 6.975083 6.345337 2.674559 5.964982 4.865898 5.723760 6.633139 3.637441 5.480331 0.000000 7.490696 7.958850 5.925229 4.639162 6.851073 6.470274 3.460893 2.180045 4.890758 6.133426 6.773121 2.672919 4.081709 1.103273 6.052544 6.471200 6.316120 6.699677 6.613588 7.849378 6.917877 3.812605 5.967352 5.892653 7.012295 7.664890 2.426082 4.768979 1.786261 0.000000 5.900218 6.934621 5.319140 4.250662 6.502423 5.498700 2.943107 2.175294 4.870160 4.880764 6.567503 3.218290 4.447889 1.106614 4.892323 4.959995 4.989720 5.034233 5.037916 7.358706 6.790407 2.954095 5.940291 5.892133 6.594312 7.592303 3.419400 5.327102 1.778681 1.783676 0.000000 4.957888 4.263478 2.803088 2.719411 4.053162 2.772617 3.457334 4.214915 2.948561 2.185387 5.307895 4.349477 3.799614 5.396057 1.093780 3.439750 2.163694 3.923701 3.414043 4.322273 4.175684 3.909262 3.069598 5.441979 5.564556 6.190638 5.260324 4.438959 5.997352 6.159330 5.276107 0.000000 4.971358 2.871335 3.938662 4.543239 5.044088 2.710710 4.296299 5.434055 5.839692 2.169748 5.390947 6.546871 6.717455 5.792425 3.431858 1.094526 3.922842 2.176446 3.422337 5.073347 5.967006 3.516995 6.331771 5.667980 4.765426 6.377527 7.471324 7.733022 5.715152 6.881426 5.397229 4.339867 0.000000 2.924185 6.049734 5.106945 4.788487 6.480882 4.726969 4.946431 5.264306 4.985581 3.457932 7.609196 5.432304 5.303261 5.974761 2.181981 3.922277 1.093603 3.449902 2.177961 6.727140 6.653916 5.237892 5.279532 7.635250 7.718290 8.569388 6.028684 5.817396 6.750828 6.609529 5.431183 2.499094 5.016098 0.000000 2.925110 5.191379 5.814966 6.007325 7.154201 4.704833 5.542285 6.249682 7.084017 3.456773 7.671731 7.283134 7.653071 6.287797 3.923582 2.182145 3.449610 1.093571 2.178601 7.253887 7.912696 4.925821 7.654516 7.793038 7.168563 8.713130 7.997542 8.584857 6.453611 7.238032 5.494957 5.017203 2.519774 4.348452 0.000000 0.3753360 0.2286857 0.1652457 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 59098 LenC2= 10621 LenP2D= 33700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.10D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 231 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1530.76716700543 -1530.86100723788 -0.093840232451 -1531.06231772260 -0.201310484725 -1531.06099320291 0.001324519691 -1531.08309217467 -0.022098971759 -1531.08578640406 -0.002694229388 -1531.08602753032 -0.000241126260 -1531.08605662536 -0.000029095037 -1531.08606041567 -0.000003790317 -1531.08613759627 -0.000077180594 -1531.08613784918 -0.000000252913 -1531.08613775396 0.000000095220 -1531.08613810398 -0.000000350019 -1531.08613812926 -0.000000025276 -1531.08613813158 -0.000000002322 -1531.08613813170 -0.000000000123 -1531.08613813171 -0.000000000006 -1531.08613813172 -0.000000000010 -1531.08613813 18 1.526080753016e+03 -6.831033461971e+03 2.159494335632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42964860e+00 1.43236152e+00 3.07661982e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037960279 0.025780488 -0.004095080 0.006446896 -0.044638786 -0.011994069 -0.015548389 0.012798155 0.010657994 0.002880245 -0.015529694 -0.002773777 0.002107465 -0.004862875 0.013374287 -0.001837557 0.011975457 0.001656797 -0.000926242 -0.000860483 0.001384774 -0.000334012 0.004373256 -0.002973337 -0.001876595 -0.002317012 0.002147683 -0.008969815 0.000558438 0.001682703 -0.001104422 -0.003354429 -0.008533572 -0.000385491 0.005030854 -0.000638049 -0.003084719 0.002226926 0.012829836 0.001803451 0.008973099 -0.010369617 -0.003682547 0.001837895 0.006287650 -0.000502250 -0.002771422 -0.006661609 0.000452801 0.000934443 0.006842243 0.000098406 -0.002502434 -0.007199546 -0.017632075 -0.011152861 0.002864093 0.001648905 0.008400709 -0.004643439 0.004072994 0.000951145 -0.004293259 0.000626883 -0.002112771 -0.003306084 0.000158192 -0.004131363 0.002885163 -0.001604116 0.006194827 0.000188931 0.003145627 -0.001540970 0.000140252 -0.004760923 -0.002692858 0.002168395 -0.000672524 0.004869469 -0.000151950 -0.000665139 0.001116243 0.003319316 -0.001387954 -0.001841427 -0.003389406 -0.001247434 0.002819856 0.002539312 0.003308816 0.000225868 -0.001812626 -0.000885561 -0.000015419 0.001716919 -0.001052192 -0.001105650 0.000429845 0.001731132 0.001512997 0.001821434 0.001717866 0.000850330 -0.002102208 0.044638786 0.008204805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1531.09905615162 -1531.09913704815 -0.000080896533 -1531.09913421326 0.000002834891 -1531.09913763028 -0.000003417024 -1531.09943565584 -0.000298025559 -1531.09943570729 -0.000000051443 -1531.09943551464 0.000000192641 -1531.09943616701 -0.000000652368 -1531.09943623141 -0.000000064395 -1531.09943623323 -0.000000001821 -1531.09943623334 -0.000000000108 -1531.09943623333 0.000000000004 -1531.09943623336 -0.000000000031 -1531.09943623 13 1.525180351691e+03 -6.782759637240e+03 2.135814551838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 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 -100.705324 -88.034228 -14.059257 -9.986150 -9.972822 -9.963100 -9.939602 -9.933874 -9.932052 -9.925209 -9.924357 -9.924134 -9.922942 -9.922010 -9.920845 -9.918454 -9.917201 -9.902231 -9.889944 -9.184344 -7.636072 -7.010036 -6.996475 -6.996015 -5.659390 -5.653470 -5.646292 -0.900148 -0.814121 -0.792678 -0.770142 -0.724439 -0.711988 -0.701674 -0.694322 -0.670717 -0.648358 -0.633942 -0.589742 -0.573163 -0.564990 -0.553561 -0.542754 -0.501806 -0.492712 -0.462073 -0.441706 -0.436419 -0.432692 -0.422450 -0.407201 -0.400299 -0.392495 -0.391592 -0.383788 -0.380329 -0.377267 -0.358355 -0.351742 -0.346604 -0.338894 -0.333287 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0.736046 0.756017 0.759858 0.778872 0.793237 0.861484 0.877681 0.880391 0.891634 0.910785 0.932439 0.951601 0.961474 0.967051 0.981277 1.004001 1.012490 1.027958 1.049605 1.057171 1.063834 1.068253 1.081695 1.093410 1.095248 1.102503 1.124258 1.142759 1.169120 1.184081 1.212596 1.222252 1.259312 1.265923 1.338561 1.350210 1.386620 1.447983 1.477563 1.530019 5.156235 5.207041 5.225145 5.872756 5.903823 5.908148 7.478454 8.804191 22.277137 22.323686 22.492038 22.519836 22.543038 22.554300 22.560973 22.580835 22.616608 22.630686 22.650068 22.652371 22.680822 22.695079 22.768722 22.772367 31.538212 191.725745 217.705233 137.016893 121.096036 22.045788 15.957357 15.956623 15.955806 15.958251 15.954310 15.956285 15.954564 15.954250 15.954744 15.955615 15.954548 15.954490 15.953278 15.955083 15.955889 15.957053 21.398082 18.391510 20.479143 20.497412 20.497593 17.450834 17.462024 17.470210 1.843244 1.866147 1.536230 2.183751 1.790332 1.610574 1.582354 1.623521 1.804548 1.964642 1.528188 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1.890960 2.454982 2.143608 2.182599 2.130031 2.384121 2.417877 2.124770 2.674334 2.868428 3.197086 2.745828 2.465049 2.497071 2.506098 2.265960 2.655496 2.370336 2.951390 2.573879 2.268597 2.368001 2.337535 2.365903 2.417414 2.650173 2.899436 2.546637 2.967305 2.839582 2.992919 2.891087 2.922634 2.923193 3.034779 2.938094 3.035215 2.883736 2.976867 2.912506 2.883462 2.986925 2.874572 2.782887 2.790989 2.807296 3.100904 2.617282 2.811153 2.821391 2.687678 2.575765 3.130974 2.755623 2.605071 2.681524 2.754906 2.794151 2.770833 3.014179 3.131358 4.074220 13.855495 13.927793 13.843634 16.519268 16.515215 16.580337 29.752687 34.857968 57.406942 57.406796 57.407652 57.408465 57.411389 57.406372 57.407572 57.402753 57.395307 57.384602 57.387883 57.390084 57.396227 57.399926 57.382565 57.383532 80.069622 495.218905 561.918359 1.525180351691D+03 PT3223.100S 2018-04-10T11:25:40.000+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 34 35 Cl S N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.013866 0.006102 -0.135824 0.453716 -0.355954 -0.534661 -0.501391 0.502671 -0.420854 0.483039 -0.671090 -0.456048 -0.187447 -0.826346 -0.329323 -0.346827 -0.217368 -0.210810 -0.149532 0.249914 0.221973 0.267469 0.260160 0.226598 0.251801 0.224570 0.243192 0.232507 0.231599 0.226977 0.243461 0.251761 0.267266 0.255997 0.256567 0.00000 -9.96310 -9.93960 -9.93387 -9.93205 -9.92521 -9.92436 -9.92413 -9.92294 -9.92201 -9.92085 -9.91845 -9.91720 -9.90223 -9.88994 -9.18434 -7.63607 -7.01004 -6.99648 -6.99602 -5.65939 -5.65347 -5.64629 -0.90015 -0.81412 -0.79268 -0.77014 -0.72444 -0.71199 -0.70167 -0.69432 -0.67072 -0.64836 -0.63394 -0.58974 -0.57316 -0.56499 -0.55356 -0.54275 -0.50181 -0.49271 -0.46207 -0.44171 -0.43642 -0.43269 -0.42245 -0.40720 -0.40030 -0.39249 -0.39159 -0.38379 -0.38033 -0.37727 -0.35836 -0.35174 -0.34660 -0.33889 -0.33329 -0.33184 -0.32293 -0.31736 -0.31433 -0.30904 -0.30225 -0.28176 -0.27082 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0.00366 0.04467 0.08178 -0.01471 0.03078 -0.03008 -0.04929 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97458 1.01040 1.08797 0.92745 1.78760 1.79668 1.80327 0.22861 0.22815 0.22731 0.72906 0.84201 0.92955 0.68002 0.86394 0.97153 0.74104 1.22736 0.97773 1.00867 1.06233 0.89737 1.80930 1.79088 1.79563 0.20993 0.21319 0.21273 0.82902 0.58869 0.64260 0.93469 0.39202 0.69482 1.15922 0.83097 0.81830 0.75494 0.98784 0.95702 1.11926 0.13645 0.05180 0.34166 1.17439 0.81398 0.76105 0.34402 0.82496 0.80812 0.93625 0.20112 -0.13831 -0.17643 1.17434 0.81419 0.73689 0.63767 0.81240 0.89896 0.91516 0.07278 0.15941 0.13621 1.17455 0.81392 0.75738 0.66352 0.84572 0.90901 0.75711 0.22974 0.08090 0.25550 1.17436 0.81392 0.75022 0.56438 0.78884 0.91523 0.91901 0.22722 0.08264 0.24316 1.17444 0.81401 0.75991 0.38861 0.75966 0.90688 0.90098 0.17263 -0.20118 -0.15613 1.17435 0.81407 0.74926 0.54994 0.79345 0.92564 0.90618 0.23798 0.12737 0.14014 1.17437 0.81390 0.75537 0.40540 0.86789 0.82301 0.90722 -0.04575 0.02211 -0.21246 1.17423 0.81439 0.72596 0.67939 0.89214 0.92782 0.89245 0.17137 0.21266 0.16903 1.17440 0.81406 0.75183 0.56939 0.77771 0.93290 0.89902 0.23782 0.19756 0.08342 1.17442 0.81413 0.75613 0.52311 0.76578 0.91098 0.92734 0.23571 -0.02901 0.11957 1.17419 0.81432 0.72305 0.73646 0.92941 0.90586 0.89900 0.23299 0.20318 0.19252 1.17439 0.81394 0.75482 0.54809 0.88455 0.80199 0.92071 0.10280 0.16015 0.15798 1.17441 0.81399 0.75662 0.55152 0.86505 0.81567 0.92160 0.09481 0.17953 0.17559 1.17437 0.81409 0.75277 0.52144 0.87781 0.83032 0.91182 0.04845 0.20645 0.08257 1.17437 0.81409 0.75290 0.52475 0.88931 0.81868 0.91167 0.11555 0.12751 0.08604 1.17453 0.81397 0.75259 0.65122 0.77006 0.81108 0.94479 0.03227 0.14703 0.00890 0.50707 0.24236 0.51716 0.26442 0.51383 0.22237 0.51450 0.23724 0.50990 0.26734 0.50691 0.24185 0.50870 0.27094 0.51566 0.24700 0.51551 0.25487 0.50845 0.25980 0.51080 0.26475 0.50628 0.25089 0.51530 0.22936 0.51021 0.21897 0.51153 0.23192 0.51126 0.23245 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl S N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.055979 -0.028008 -0.157455 0.450861 -0.357996 -0.487354 -0.478979 0.480185 -0.418379 0.488956 -0.659438 -0.438119 -0.198141 -0.810963 -0.319422 -0.348783 -0.220079 -0.214883 -0.106439 0.250566 0.218416 0.263799 0.248264 0.222761 0.251237 0.220359 0.237339 0.229624 0.231758 0.224448 0.242833 0.255344 0.270823 0.256557 0.256287 0.00000 -1.38619135e+00 1.32362950e+00 5.52337949e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5233 3.3643 1.4039 5.0699 -131.6380 -133.9727 -115.9069 -0.3823 -3.5900 -3.9198 -4.4654 -6.8002 11.2656 -0.3823 -3.5900 -3.9198 -124.3866 120.1097 75.7077 -59.0984 -5.4842 28.1223 -21.9509 23.0715 42.3073 7.3487 -5181.6140 -3140.0518 -940.4123 -185.4227 274.8995 -229.9772 -219.9510 234.9823 -145.6244 -1308.1189 -913.0881 -676.6675 -34.5997 84.5595 -88.9526 0 -1531.0994362 3.681E-9 4.221E-5 -3.3199452,-5.0557805,8.3757257,-0.2842222,-2.6690486,-2.9143093 C01 [X(C16H16Cl1N1S1)] -1.3861913 1.3236295 0.5523379 @ 0.000024084 0.000014796 0.000002068 0.000022110 -0.000075843 -0.000060567 -0.000144094 0.000142698 0.000025722 0.000092625 -0.000102448 -0.000020095 0.000055130 -0.000040750 0.000158550 0.000061470 0.000009929 0.000002650 -0.000048421 0.000053678 0.000043084 -0.000003211 -0.000012189 -0.000016073 -0.000010501 0.000010212 -0.000016001 0.000005159 -0.000009500 -0.000014358 -0.000029715 -0.000026628 -0.000128076 0.000031095 -0.000048573 0.000016170 -0.000015223 0.000012822 0.000023099 0.000006473 0.000078245 -0.000088949 0.000030513 0.000010314 0.000009443 0.000004009 0.000016144 0.000020196 -0.000077421 -0.000059681 -0.000031397 -0.000066120 -0.000040932 0.000005049 0.000051538 0.000044524 0.000005255 0.000006980 0.000043591 -0.000048178 -0.000022419 0.000008677 -0.000005694 -0.000003604 -0.000010679 -0.000012147 0.000003509 -0.000024407 0.000003855 -0.000001560 0.000007561 0.000012154 0.000017929 -0.000000478 -0.000000293 0.000004431 0.000005393 0.000024626 -0.000009528 0.000018759 0.000003975 -0.000000562 -0.000002642 -0.000001023 0.000012957 -0.000026046 0.000013451 -0.000018049 -0.000012403 0.000034540 0.000003590 -0.000004443 0.000026960 -0.000017808 0.000007890 0.000019643 0.000022275 -0.000002767 -0.000013420 0.000002392 0.000006671 0.000022732 0.000009971 0.000008505 -0.000016951 273.6958999999998 AuxInfo=1/0/N:11,14,5,13,12,9,15,16,17,18,7,8,10,19,4,6,1,3,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35ClS1NC3CC3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s7;s4;s6;s5;s8;s9s12;s8;s10;s10;s15;s16;s1s17s18;s5;s5;s7;s9;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000292065 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.6958999999998 0 1 AuxInfo=1/0/N:11,14,5,13,12,9,15,16,17,18,7,8,10,19,4,6,1,3,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35ClS1NC3CC3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s7;s4;s6;s5;s8;s9s12;s8;s10;s10;s15;s16;s1s17s18;s5;s5;s7;s9;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27961.inp" -scrdir="/scratch/" chk=000292065-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292065 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 35 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000184 0.000055 0.107713 0.020092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.188184e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1590.6653050215 238 544 238 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6958999999998 AuxInfo=1/0/N:11,14,5,13,12,9,15,16,17,18,7,8,10,19,4,6,1,3,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35ClS1NC3CC3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s7;s4;s6;s5;s8;s9s12;s8;s10;s10;s15;s16;s1s17s18;s5;s5;s7;s9;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.090332 0.000000 6.939217 2.737146 0.000000 6.747192 4.077320 1.454128 0.000000 8.400220 3.077997 1.495088 2.497309 0.000000 6.140870 1.724522 1.386623 2.496918 2.496719 0.000000 6.417074 4.615827 2.484775 1.414051 3.572544 3.083824 0.000000 6.699252 6.025798 3.790358 2.463921 4.772519 4.454694 1.417426 0.000000 7.349001 5.191352 2.484383 1.416646 3.088782 3.647514 2.452028 2.852742 0.000000 4.644038 2.779615 2.474018 2.928504 3.854999 1.498566 3.146615 4.296133 3.990027 0.000000 9.248892 3.616184 2.522517 3.210923 1.541482 3.342827 3.815280 4.942525 3.965858 4.708734 0.000000 7.297783 6.816233 4.275817 2.821958 5.091523 5.173409 2.436726 1.417775 2.452313 5.065876 5.450469 0.000000 7.603611 6.465809 3.770482 2.439621 4.398884 4.849531 2.815233 2.460508 1.410101 4.940702 5.037245 1.414340 0.000000 6.812331 6.913188 5.030678 3.852541 6.035972 5.463824 2.546980 1.518453 4.371113 5.128572 5.974933 2.558320 3.857965 0.000000 4.105474 3.968589 3.024889 3.044744 4.429299 2.548365 3.411957 4.241557 3.656026 1.422098 5.516230 4.684945 4.435218 5.191244 0.000000 4.105291 3.202523 3.679053 4.095728 4.980642 2.524015 3.914213 4.960185 5.265126 1.419726 5.571955 5.951654 6.080405 5.422480 2.444259 0.000000 2.794213 5.114873 4.407220 4.245157 5.834101 3.842820 4.325251 4.858415 4.737804 2.464978 6.871174 5.282135 5.229762 5.539291 1.410602 2.828835 0.000000 2.795293 4.547880 4.879105 5.048610 6.263777 3.826953 4.719666 5.483606 6.066707 2.463803 6.911133 6.424071 6.679755 5.736869 2.830043 1.409891 2.461775 0.000000 1.824258 5.330025 5.147971 5.086981 6.598570 4.316796 4.875025 5.420412 5.823525 2.819785 7.450756 6.107261 6.290237 5.779051 2.425642 2.425178 1.408075 1.409089 0.000000 8.588581 2.613616 2.103568 3.384287 1.103293 2.589268 4.474749 5.745311 3.960086 4.016491 2.181460 6.087363 5.334075 6.986736 4.659983 5.081390 6.057649 6.391650 6.780634 0.000000 8.853491 4.085064 2.110371 2.625874 1.103858 3.326180 3.868526 4.846975 2.666703 4.511918 2.186852 4.852861 3.926966 6.233054 4.785319 5.765946 6.165452 6.956740 7.102777 1.798571 0.000000 6.258515 4.184417 2.693627 2.170398 3.788385 2.878486 1.095716 2.180933 3.439063 2.922398 3.804975 3.433758 3.910812 2.753172 3.582160 3.347729 4.440019 4.236257 4.691560 4.568690 4.351449 0.000000 7.846196 5.258938 2.711105 2.183983 2.972352 3.883289 3.445701 3.947910 1.095325 4.379104 4.101010 3.446056 2.179971 5.466193 3.973268 5.755579 5.113054 6.598824 6.306712 3.659850 2.281753 4.343418 0.000000 9.262132 4.384063 2.793492 2.957441 2.198072 3.776253 3.296010 4.217261 3.653503 4.942747 1.104603 4.719372 4.478250 5.178204 5.651854 5.784034 6.938380 7.038532 7.520393 3.106427 2.553830 3.382448 4.010854 0.000000 9.043841 3.074184 2.802397 3.670168 2.182976 3.169697 4.034672 5.267331 4.687854 4.524558 1.102924 6.009355 5.764390 6.117831 5.566208 5.142851 6.866855 6.521342 7.250334 2.503217 3.099110 3.717179 4.917706 1.798921 0.000000 10.298824 4.325783 3.469092 4.163951 2.178878 4.293947 4.848970 5.890431 4.696833 5.716724 1.105087 6.266419 5.742578 6.934489 6.486323 6.598506 7.867116 7.956434 8.491310 2.530398 2.513065 4.890500 4.655821 1.789978 1.788983 0.000000 7.782527 7.896695 5.371906 3.918060 6.153127 6.248196 3.431819 2.177862 3.442271 6.050042 6.445790 1.096116 2.178234 2.765724 5.582320 6.854411 6.002364 7.191459 6.785273 7.161518 5.856498 4.343139 4.347661 5.642400 7.016008 7.217218 0.000000 8.281088 7.355076 4.652732 3.432593 5.120594 5.768303 3.910774 3.450220 2.171498 5.861451 5.821184 2.178093 1.095546 4.734788 5.205240 7.049379 5.916813 7.589974 7.071670 6.003890 4.461526 5.006351 2.506169 5.284580 6.642832 6.400555 2.505448 0.000000 7.399806 6.811391 5.160671 4.166411 6.031176 5.547716 2.799476 2.181085 4.887016 5.388556 5.702593 3.355751 4.554648 1.105196 5.721920 5.553905 6.180649 6.002959 6.288330 6.975083 6.345337 2.674559 5.964982 4.865898 5.723761 6.633139 3.637441 5.480331 0.000000 7.490696 7.958850 5.925228 4.639162 6.851074 6.470274 3.460893 2.180045 4.890758 6.133426 6.773121 2.672919 4.081709 1.103273 6.052544 6.471199 6.316120 6.699676 6.613588 7.849378 6.917876 3.812605 5.967352 5.892653 7.012295 7.664890 2.426082 4.768980 1.786260 0.000000 5.900217 6.934621 5.319139 4.250662 6.502423 5.498700 2.943107 2.175294 4.870159 4.880764 6.567502 3.218290 4.447888 1.106614 4.892323 4.959995 4.989719 5.034233 5.037916 7.358706 6.790407 2.954096 5.940290 5.892133 6.594312 7.592303 3.419400 5.327102 1.778680 1.783676 0.000000 4.957889 4.263478 2.803087 2.719411 4.053161 2.772618 3.457334 4.214914 2.948561 2.185388 5.307895 4.349477 3.799614 5.396057 1.093780 3.439750 2.163694 3.923702 3.414043 4.322273 4.175684 3.909262 3.069598 5.441979 5.564556 6.190637 5.260324 4.438959 5.997351 6.159330 5.276107 0.000000 4.971358 2.871335 3.938661 4.543239 5.044088 2.710709 4.296299 5.434055 5.839692 2.169747 5.390946 6.546871 6.717455 5.792425 3.431858 1.094526 3.922841 2.176446 3.422336 5.073346 5.967006 3.516994 6.331772 5.667980 4.765426 6.377526 7.471324 7.733022 5.715151 6.881426 5.397228 4.339867 0.000000 2.924185 6.049733 5.106944 4.788487 6.480881 4.726970 4.946431 5.264305 4.985581 3.457931 7.609196 5.432304 5.303261 5.974761 2.181981 3.922277 1.093603 3.449901 2.177961 6.727140 6.653916 5.237893 5.279532 7.635250 7.718290 8.569388 6.028684 5.817397 6.750828 6.609529 5.431183 2.499094 5.016098 0.000000 2.925110 5.191379 5.814965 6.007325 7.154201 4.704833 5.542286 6.249682 7.084017 3.456772 7.671730 7.283134 7.653071 6.287797 3.923582 2.182144 3.449610 1.093571 2.178601 7.253886 7.912696 4.925821 7.654516 7.793037 7.168563 8.713130 7.997542 8.584857 6.453610 7.238032 5.494957 5.017203 2.519774 4.348452 0.000000 C16H16ClNS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6958999999998 AuxInfo=1/0/N:11,14,5,13,12,9,15,16,17,18,7,8,10,19,4,6,1,3,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:35ClS1NC3CC3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s7;s4;s6;s5;s8;s9s12;s8;s10;s10;s15;s16;s1s17s18;s5;s5;s7;s9;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3753360 0.2286857 0.1652457 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= 59098 LenC2= 10621 LenP2D= 33700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.10D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1530.79904094799 -1530.87811204093 -0.079071092942 -1531.07072637517 -0.192614334237 -1531.06061029269 0.010116082479 -1531.08367524494 -0.023064952256 -1531.09909411910 -0.015418874162 -1531.09927288728 -0.000178768179 -1531.09931256698 -0.000039679692 -1531.09931831364 -0.000005746668 -1531.09942123530 -0.000102921655 -1531.09942090426 0.000000331040 -1531.09942133012 -0.000000425860 -1531.09942162046 -0.000000290342 -1531.09942171969 -0.000000099233 -1531.09942172461 -0.000000004913 -1531.09942172489 -0.000000000286 -1531.09942172494 -0.000000000050 -1531.09942172492 0.000000000025 -1531.09942172 18 1.525180364972e+03 -6.782759553307e+03 2.135814461589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295712. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 6.68D+02 1.78D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.96D+02 2.92D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.71D-01 1.37D-01. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 6.10D-04 3.91D-03. 77 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.40D-07 2.72D-05. 11 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.09D-11 2.82D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.59D-15 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 511 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.290 -17.245 234.099 -18.321 -20.421 160.439 401.495 -47.550 501.969 -58.807 -82.485 335.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3201.400S 2018-04-10T11:39:11.000+02:00 -100.70532 -88.03424 -14.05927 -9.98616 -9.97282 -9.96310 -9.93961 -9.93388 -9.93203 -9.92521 -9.92436 -9.92414 -9.92294 -9.92201 -9.92085 -9.91844 -9.91719 -9.90223 -9.88995 -9.18434 -7.63608 -7.01003 -6.99647 -6.99601 -5.65940 -5.65348 -5.64630 -0.90015 -0.81412 -0.79268 -0.77014 -0.72444 -0.71199 -0.70167 -0.69433 -0.67072 -0.64836 -0.63394 -0.58975 -0.57316 -0.56499 -0.55356 -0.54275 -0.50180 -0.49271 -0.46207 -0.44171 -0.43642 -0.43269 -0.42245 -0.40720 -0.40030 -0.39250 -0.39160 -0.38378 -0.38033 -0.37727 -0.35836 -0.35174 -0.34660 -0.33889 -0.33329 -0.33184 -0.32293 -0.31735 -0.31434 -0.30904 -0.30225 -0.28176 -0.27081 -0.25015 -0.24154 -0.23377 -0.21943 -0.19576 -0.17216 -0.09036 -0.05726 -0.05475 -0.04610 -0.02462 -0.01607 0.06426 0.07025 0.07327 0.08703 0.09300 0.09328 0.09925 0.10710 0.11373 0.12115 0.13052 0.13542 0.13954 0.14273 0.14677 0.14939 0.15530 0.15821 0.16361 0.17150 0.17220 0.17823 0.18756 0.19325 0.19893 0.20714 0.22086 0.22759 0.23575 0.24490 0.24860 0.25645 0.25943 0.26573 0.27319 0.27672 0.28650 0.29487 0.29557 0.31013 0.31627 0.32150 0.32832 0.33394 0.34226 0.34430 0.35341 0.35559 0.36150 0.36969 0.37369 0.38051 0.38798 0.39002 0.39550 0.39972 0.40152 0.41379 0.41999 0.42221 0.42520 0.43466 0.44006 0.44567 0.46242 0.46873 0.47794 0.48871 0.50616 0.51004 0.51366 0.52419 0.53313 0.56532 0.58266 0.59527 0.60911 0.61270 0.61835 0.62403 0.63513 0.64097 0.64993 0.66004 0.66936 0.69050 0.70527 0.71551 0.72836 0.73607 0.75601 0.75985 0.77886 0.79326 0.86147 0.87768 0.88039 0.89164 0.91078 0.93245 0.95159 0.96148 0.96707 0.98129 1.00399 1.01250 1.02800 1.04961 1.05716 1.06384 1.06827 1.08170 1.09341 1.09521 1.10251 1.12426 1.14274 1.16916 1.18406 1.21251 1.22224 1.25933 1.26591 1.33856 1.35021 1.38662 1.44801 1.47757 1.53002 5.15623 5.20703 5.22511 5.87277 5.90387 5.90816 7.47844 8.80420 22.27714 22.32369 22.49203 22.51983 22.54304 22.55430 22.56097 22.58083 22.61661 22.63068 22.65007 22.65237 22.68083 22.69508 22.76872 22.77237 31.53820 191.72573 217.70524 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl S N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.056050 -0.027962 -0.157594 0.450987 -0.357896 -0.487445 -0.479003 0.480255 -0.418524 0.488860 -0.659453 -0.438198 -0.198114 -0.810975 -0.319396 -0.348698 -0.220160 -0.214998 -0.106261 0.250539 0.218411 0.263873 0.248285 0.222757 0.251241 0.220362 0.237375 0.229618 0.231748 0.224451 0.242834 0.255388 0.270816 0.256599 0.256326 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 Cl S N C C C C C C C C C C C C C C C C -0.056050 -0.027962 -0.157594 0.450987 0.111054 -0.487445 -0.215129 0.480255 -0.170239 0.488860 0.034908 -0.200824 0.031504 -0.111942 -0.064009 -0.077882 0.036440 0.041329 -0.106261 0.00000 1.12573462e+00 1.64317145e+00 -1.07589477e-01 2.40290328e+02 -1.72450490e+01 2.34098597e+02 -1.83208176e+01 -2.04209597e+01 1.60438685e+02 -5.7748 -4.8179 -0.0017 0.0013 0.0022 5.4338 27.8617 37.3778 42.7606 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8143 37.3705 42.7214 52.5775 63.0756 70.6719 93.5915 107.3169 149.1857 199.5551 205.4738 212.3345 218.1539 249.0755 285.4532 295.1127 335.4998 346.3506 377.4233 408.9936 414.7538 445.7256 471.6415 488.4902 515.8333 518.2211 593.0210 614.2458 622.1264 641.4511 694.0870 705.6838 717.9892 737.4986 791.2748 803.2065 824.4824 834.4915 854.7909 891.9472 916.1408 931.7552 955.2525 967.2151 980.4000 982.0334 988.3063 1000.4335 1004.4276 1050.3214 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