Gaussian 09 GINC-KIMIK2070 CBGUSER 000014493 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.2156 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9681.inp" -scrdir="/scratch/" chk=000014493.chk nprocshared=4 mem=3GB #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 000014493 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 32 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 9 27 10 28 4 5 11 12 6 13 14 7 15 16 8 17 18 9 19 20 10 21 22 23 24 25 26 1.816 1.3412 1.8168 1.3411 1.5303 1.5314 1.0971 1.0972 1.5316 1.0965 1.0967 1.5317 1.0972 1.0973 1.5323 1.0966 1.0966 1.5269 1.0971 1.0972 1.5283 1.0978 1.0976 1.0947 1.0947 1.0948 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 1 1 1 7 7 23 2 2 2 8 8 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 27 28 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 96.6513 96.5992 113.4561 109.4044 109.0594 108.9111 109.0471 106.7445 111.2087 109.5564 109.3985 109.7478 109.6437 107.1979 113.4725 108.9039 109.0303 109.3901 109.0661 106.7597 111.1744 109.7029 109.7522 109.5263 109.3686 107.2309 110.8166 109.0355 109.0814 110.2929 110.1288 107.4081 113.6554 108.6073 108.84 109.3292 109.3224 106.8631 110.7136 108.3326 108.4147 110.578 110.657 108.055 112.8202 108.2159 107.8923 110.0927 110.0141 107.6408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 28 28 28 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 23 24 8 25 26 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 -62.1693 176.4206 59.3916 61.5211 -60.5419 -176.7412 178.7065 -59.796 57.4456 56.8759 178.3734 -64.3851 -59.5388 61.9586 179.2002 176.9643 -60.9429 55.1952 -60.9305 61.1623 177.3004 55.2028 177.2956 -66.5663 -178.9265 59.7784 -57.7964 59.6879 -61.6073 -179.182 -57.8091 -179.1043 63.321 178.6231 -59.7975 57.2179 56.8009 178.3803 -64.6043 -59.6279 61.9515 178.967 -179.8805 -57.9582 58.0366 -58.482 63.4403 179.4351 58.7648 -179.313 -63.3182 179.7167 -60.2069 59.4855 58.879 178.9554 -61.3522 -59.4967 60.5797 -179.7279 178.0045 -60.9952 57.4731 56.4836 177.484 -64.0477 -60.1801 60.8202 179.2885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 5460 NPrTT= 25462 LenC2= 4665 LenP2D= 14918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.49D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00301 0.00335 0.00340 0.00347 0.00349 0.00365 0.00386 0.00405 0.03472 0.03473 0.03496 0.03499 0.03566 0.03570 0.04251 0.04518 0.04658 0.04812 0.04816 0.04823 0.04840 0.04859 0.05079 0.05478 0.08183 0.08292 0.08350 0.08358 0.08420 0.08424 0.10596 0.11693 0.12165 0.12176 0.12211 0.12223 0.12260 0.12268 0.13122 0.13931 0.15925 0.16250 0.19392 0.19784 0.21901 0.21908 0.21934 0.21976 0.22068 0.22289 0.24595 0.25136 0.25791 0.26332 0.29103 0.29257 0.29311 0.29372 0.29634 0.29805 0.32357 0.33870 0.33948 0.33982 0.33990 0.33996 0.33999 0.34004 0.34018 0.34057 0.34063 0.34067 0.34176 0.34271 0.34275 0.34490 0.35360 RFO step: Lambda=-3.48271356D-08. 1 2 0.00053914 0.00000050 0.00000060 0.00000037 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 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 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 3.59230 2.61979 3.59245 2.61980 2.92026 2.92128 2.09726 2.09753 2.92116 2.09728 2.09756 2.92572 2.09737 2.09772 2.92571 2.09740 2.09776 2.90416 2.09638 2.09264 2.90426 2.09260 2.09633 2.08591 2.08530 2.08528 2.08590 1.67460 1.67463 1.97439 1.90819 1.90764 1.90697 1.90760 1.85526 1.97446 1.90816 1.90757 1.90704 1.90762 1.85518 1.96795 1.90697 1.90708 1.90898 1.91303 1.85648 1.96806 1.90702 1.90710 1.90896 1.91296 1.85639 1.96002 1.90787 1.91676 1.91214 1.90508 1.85924 1.95981 1.91685 1.90795 1.90506 1.91216 1.85930 1.98190 1.80927 1.88638 1.94185 1.94886 1.88828 1.98196 1.88629 1.80931 1.94876 1.94185 1.88838 -1.09978 3.07387 1.07257 1.09854 -1.07366 -3.07506 -3.14136 -1.01192 1.01207 1.01251 -3.14124 -1.11725 -1.01163 1.11781 -3.14138 -3.14031 -1.01365 1.01096 -1.01031 1.11635 3.14096 1.01312 3.13978 -1.11880 3.14091 1.01416 -1.01036 1.01084 -1.11591 -3.14043 -1.01255 -3.13929 1.11937 -3.13745 -1.01144 1.02246 1.02020 -3.13697 -1.10307 -1.00889 1.11713 -3.13216 3.13753 -1.02250 1.01157 -1.02001 1.10316 3.13723 1.00892 3.13208 -1.11703 -3.09888 -1.06565 1.04610 1.06072 3.09396 -1.07748 -0.96896 1.06427 -3.10716 3.09941 -1.04571 1.06610 0.96953 3.10760 -1.06378 -1.06022 1.07784 -3.09354 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00003 0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00004 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00018 -0.00007 -0.00022 -0.00007 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00009 -0.00001 0.00000 0.00008 0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00003 -0.00014 -0.00018 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00007 0.00001 0.00002 0.00001 0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00004 0.00002 0.00004 0.00001 0.00005 -0.00004 -0.00004 0.00004 0.00000 -0.00001 0.00005 0.00001 0.00010 -0.00007 -0.00003 -0.00006 0.00004 0.00014 -0.00004 0.00000 -0.00009 -0.00005 -0.00043 -0.00037 -0.00035 0.00127 0.00114 0.00116 -0.00006 -0.00009 -0.00003 -0.00005 -0.00008 -0.00003 -0.00007 -0.00010 -0.00005 -0.00017 -0.00017 -0.00015 -0.00017 -0.00017 -0.00016 -0.00016 -0.00015 -0.00014 0.00004 0.00007 0.00003 0.00008 0.00011 0.00006 0.00003 0.00006 0.00001 -0.00009 -0.00009 -0.00012 -0.00009 -0.00009 -0.00012 -0.00010 -0.00010 -0.00012 0.00004 0.00009 0.00003 0.00001 0.00007 0.00001 0.00005 0.00011 0.00005 0.00003 0.00003 -0.00012 0.00005 0.00005 -0.00009 0.00001 0.00001 -0.00014 -0.00020 0.00001 -0.00012 -0.00021 0.00000 -0.00013 -0.00021 -0.00001 -0.00013 0.00011 0.00004 0.00005 0.00004 0.00013 0.00005 0.00001 0.00002 0.00014 0.00000 -0.00001 0.00012 0.00001 0.00002 0.00013 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00009 0.00004 0.00005 0.00005 0.00003 0.00003 0.00005 0.00003 0.00004 0.00008 -0.00004 -0.00006 0.00001 0.00001 -0.00001 0.00005 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 -0.00005 0.00004 0.00003 -0.00004 0.00002 0.00000 -0.00008 0.00001 0.00002 -0.00004 0.00004 0.00006 0.00000 -0.00001 0.00002 -0.00004 -0.00006 0.00009 0.00013 -0.00005 -0.00006 -0.00005 -0.00003 0.00006 -0.00008 0.00016 -0.00005 -0.00007 -0.00003 0.00010 -0.00012 0.00000 0.00015 0.00002 -0.00006 0.00002 -0.00070 -0.00067 -0.00083 0.00112 0.00118 0.00108 -0.00011 -0.00013 -0.00011 -0.00014 -0.00017 -0.00015 -0.00008 -0.00011 -0.00009 -0.00027 -0.00032 -0.00028 -0.00026 -0.00031 -0.00027 -0.00026 -0.00031 -0.00027 -0.00002 0.00007 -0.00001 0.00001 0.00010 0.00001 -0.00002 0.00008 -0.00001 0.00002 -0.00004 0.00008 0.00002 -0.00003 0.00009 0.00003 -0.00002 0.00010 0.00002 0.00001 0.00002 -0.00005 -0.00006 -0.00005 0.00002 0.00002 0.00002 0.00012 0.00021 0.00027 0.00016 0.00025 0.00031 0.00011 0.00020 0.00025 -0.00037 -0.00044 -0.00044 -0.00036 -0.00044 -0.00043 -0.00039 -0.00046 -0.00046 -0.00007 -0.00003 -0.00017 -0.00003 0.00012 0.00004 0.00001 0.00002 0.00012 -0.00001 -0.00001 0.00011 0.00002 0.00002 0.00012 -0.00001 -0.00001 0.00007 0.00001 0.00002 -0.00001 0.00005 0.00005 0.00001 0.00004 0.00005 0.00002 -0.00010 -0.00014 0.00006 -0.00003 -0.00005 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00007 -0.00004 0.00004 0.00003 -0.00004 0.00000 0.00001 -0.00012 0.00001 0.00003 -0.00004 0.00004 0.00009 0.00000 -0.00004 -0.00001 -0.00002 -0.00003 0.00010 0.00018 -0.00009 -0.00010 -0.00001 -0.00003 0.00005 -0.00003 0.00017 0.00005 -0.00015 -0.00006 0.00004 -0.00008 0.00013 0.00011 0.00002 -0.00015 -0.00003 -0.00113 -0.00104 -0.00119 0.00239 0.00232 0.00224 -0.00016 -0.00022 -0.00015 -0.00019 -0.00026 -0.00018 -0.00015 -0.00021 -0.00014 -0.00044 -0.00049 -0.00044 -0.00043 -0.00048 -0.00043 -0.00042 -0.00046 -0.00041 0.00002 0.00015 0.00001 0.00008 0.00021 0.00008 0.00001 0.00014 0.00001 -0.00008 -0.00013 -0.00003 -0.00007 -0.00013 -0.00003 -0.00006 -0.00012 -0.00002 0.00006 0.00011 0.00005 -0.00004 0.00001 -0.00004 0.00008 0.00012 0.00007 0.00015 0.00024 0.00015 0.00021 0.00031 0.00021 0.00012 0.00021 0.00011 -0.00056 -0.00043 -0.00055 -0.00056 -0.00043 -0.00056 -0.00060 -0.00047 -0.00059 3.59223 2.61976 3.59228 2.61977 2.92037 2.92132 2.09727 2.09755 2.92128 2.09727 2.09755 2.92583 2.09739 2.09774 2.92583 2.09739 2.09775 2.90423 2.09639 2.09265 2.90425 2.09265 2.09638 2.08592 2.08534 2.08534 2.08592 1.67450 1.67449 1.97445 1.90816 1.90759 1.90698 1.90761 1.85527 1.97444 1.90814 1.90758 1.90702 1.90762 1.85525 1.96791 1.90701 1.90711 1.90894 1.91303 1.85649 1.96794 1.90703 1.90712 1.90892 1.91301 1.85648 1.96003 1.90783 1.91674 1.91212 1.90505 1.85934 1.95999 1.91676 1.90785 1.90505 1.91212 1.85935 1.98187 1.80944 1.88643 1.94171 1.94880 1.88831 1.98188 1.88643 1.80942 1.94878 1.94170 1.88835 -1.10091 3.07282 1.07138 1.10093 -1.07135 -3.07282 -3.14152 -1.01214 1.01192 1.01231 -3.14149 -1.11743 -1.01178 1.11760 -3.14152 -3.14075 -1.01414 1.01052 -1.01074 1.11587 3.14053 1.01271 3.13932 -1.11921 3.14093 1.01431 -1.01035 1.01093 -1.11570 -3.14035 -1.01253 -3.13916 1.11937 -3.13753 -1.01157 1.02243 1.02013 -3.13709 -1.10310 -1.00895 1.11701 -3.13218 3.13758 -1.02239 1.01163 -1.02004 1.10317 3.13719 1.00899 3.13221 -1.11696 -3.09873 -1.06540 1.04625 1.06094 3.09426 -1.07727 -0.96884 1.06448 -3.10705 3.09885 -1.04614 1.06554 0.96897 3.10716 -1.06434 -1.06082 1.07738 -3.09413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.002680 0.000539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.619754e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 9 27 10 28 4 5 11 12 6 13 14 7 15 16 8 17 18 9 19 20 10 21 22 23 24 25 26 1.901 1.3863 1.901 1.3863 1.5453 1.5459 1.1098 1.11 1.5458 1.1098 1.11 1.5482 1.1099 1.1101 1.5482 1.1099 1.1101 1.5368 1.1094 1.1074 1.5369 1.1074 1.1093 1.1038 1.1035 1.1035 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 1 1 1 7 7 23 2 2 2 8 8 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 27 28 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 95.9477 95.9495 113.1242 109.3312 109.2996 109.2613 109.2974 106.2987 113.1283 109.3296 109.2958 109.2654 109.2986 106.2942 112.7555 109.2615 109.2676 109.3762 109.6087 106.3687 112.7615 109.2643 109.2686 109.3754 109.6047 106.363 112.3011 109.3128 109.8221 109.5578 109.1532 106.5263 112.2889 109.8274 109.3175 109.1518 109.5586 106.5299 113.5544 103.6638 108.0815 111.2601 111.6613 108.1903 113.5582 108.0766 103.6658 111.6559 111.2595 108.196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 28 28 28 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 23 24 8 25 26 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 -63.0125 176.1196 61.4536 62.9417 -61.5164 -176.1877 -179.9865 -57.9786 57.9874 58.0125 -179.9796 -64.0136 -57.962 64.0459 -179.9881 -179.9266 -58.0779 57.9235 -57.8864 63.9623 179.9636 58.0477 179.8964 -64.1023 179.9609 58.1072 -57.8895 57.917 -63.9367 -179.9334 -58.0146 -179.8683 64.135 -179.7629 -57.951 58.5826 58.4532 -179.7349 -63.2013 -57.8051 64.0067 -179.4597 179.767 -58.5847 57.959 -58.4421 63.2063 179.7499 57.8068 179.4551 -64.0013 -177.5528 -61.0572 59.9371 60.775 177.2706 -61.735 -55.5172 60.9784 -178.0272 177.5833 -59.9145 61.083 55.55 178.0522 -60.9504 -60.7462 61.756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.2156 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.953883 0.000000 5.315375 6.663242 0.000000 6.660164 5.313548 1.530275 0.000000 4.142696 7.872668 1.531450 2.559834 0.000000 7.840477 4.193032 2.526509 1.531581 3.909054 0.000000 2.755097 9.203902 2.561266 3.930624 1.531699 5.087376 0.000000 9.164248 2.791072 3.887878 2.527667 5.086934 1.532306 6.416335 0.000000 1.815987 10.388999 3.901806 5.077266 2.517868 6.393922 1.526864 7.604661 0.000000 10.402294 1.816758 5.087938 3.909114 6.428728 2.561827 7.649044 1.528313 8.934550 0.000000 5.431654 6.844517 1.097144 2.158949 2.153645 2.737088 2.805315 4.158777 4.198475 5.189869 0.000000 5.393516 6.854963 1.097233 2.154590 2.155461 2.753076 2.763069 4.178323 4.187189 5.214917 1.761050 0.000000 6.841329 5.398185 2.160450 1.096549 2.804540 2.164039 4.213245 2.765503 5.202374 4.194923 3.064659 2.494703 0.000000 6.857981 5.399386 2.158519 1.096668 2.783937 2.162801 4.229686 2.748954 5.192440 4.184130 2.513667 3.060404 1.765283 0.000000 4.427252 7.951428 2.153571 2.804086 1.097171 4.204824 2.160036 5.219497 2.727103 6.612138 2.478756 3.056770 3.164309 2.580312 0.000000 4.432420 7.917937 2.155260 2.761543 1.097254 4.192228 2.155940 5.194904 2.744796 6.601169 3.056680 2.519197 2.556796 3.064182 1.761261 0.000000 7.904128 4.483346 2.764930 2.163483 4.203280 1.096570 5.202463 2.161865 6.582410 2.797407 3.072681 2.536678 2.505724 3.068797 4.740394 4.400827 0.000000 7.902653 4.504925 2.749896 2.164126 4.179924 1.096590 5.200649 2.159861 6.562374 2.797150 2.502954 3.078238 3.070095 2.516236 4.365861 4.708413 1.765612 0.000000 2.939069 9.331619 2.798327 4.204825 2.155426 5.204319 1.097092 6.586734 2.167221 7.730341 3.160218 2.550130 4.368702 4.745434 3.061373 2.488548 5.086146 5.396358 0.000000 2.942117 9.347263 2.779030 4.223558 2.156095 5.196676 1.097199 6.593726 2.165223 7.722429 2.574685 3.059700 4.747525 4.443944 2.511819 3.059115 5.361780 5.076403 1.768533 0.000000 9.284012 2.949968 4.162110 2.734723 5.197810 2.150970 6.579853 1.097818 7.673661 2.156766 4.681008 4.353815 2.516032 3.053359 5.402462 5.071604 2.499511 3.057949 6.681848 6.928679 0.000000 9.285374 2.981912 4.155061 2.738902 5.182050 2.153851 6.581159 1.097649 7.659359 2.156553 4.331525 4.692051 3.081326 2.502493 5.080729 5.343481 3.061339 2.499753 6.923104 6.713136 1.763279 0.000000 2.397211 10.460640 4.195543 5.220595 2.770143 6.587726 2.168995 7.706628 1.094664 9.075682 4.374223 4.722811 5.427947 5.103692 2.524065 3.106336 6.945251 6.684652 3.077595 2.512921 7.831644 7.604765 0.000000 2.398372 10.443171 4.207114 5.201816 2.765589 6.591908 2.170026 7.697287 1.094713 9.080222 4.743544 4.409857 5.094294 5.363685 3.066197 2.537926 6.733735 6.930422 2.521462 3.077012 7.609447 7.786722 1.771862 0.000000 10.498866 2.396381 5.247688 4.232586 6.639603 2.823851 7.772824 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10PX 10PY 10PZ 3 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 S 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 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 0.74099 1.22745 0.97625 1.00989 1.06532 0.87302 1.79891 1.80295 1.79663 0.21128 0.21063 0.21094 0.70217 0.75471 0.68409 0.62806 0.73475 0.56081 0.74099 1.22745 0.97626 1.00992 1.06609 0.87201 1.79887 1.80109 1.79843 0.21128 0.21081 0.21076 0.70191 0.73241 0.70559 0.63160 0.67803 0.61337 1.17427 0.81419 0.72505 0.60497 0.86558 0.88480 0.92315 0.04622 0.14206 0.20960 1.17427 0.81420 0.72548 0.60444 0.86551 0.88424 0.92411 0.04817 0.13731 0.21239 1.17426 0.81420 0.72481 0.60428 0.86571 0.88633 0.92236 0.04325 0.14288 0.20175 1.17426 0.81421 0.72526 0.60415 0.86424 0.88599 0.92399 0.04508 0.13721 0.20742 1.17428 0.81420 0.72643 0.58289 0.85506 0.88461 0.92947 0.03344 0.13781 0.18477 1.17429 0.81420 0.72624 0.58205 0.85390 0.88502 0.92962 0.02199 0.14659 0.17776 1.17426 0.81421 0.71541 0.78967 0.82426 0.89585 0.95760 0.09229 0.15662 0.35233 1.17426 0.81421 0.71401 0.79585 0.82721 0.89346 0.95715 0.09171 0.16458 0.34712 0.51895 0.27989 0.51900 0.28365 0.51881 0.27783 0.51889 0.28197 0.51883 0.28294 0.51896 0.28532 0.51870 0.28014 0.51884 0.28269 0.51795 0.27657 0.51548 0.26005 0.51560 0.26261 0.51824 0.27909 0.51344 0.21123 0.51503 0.21906 0.51509 0.22132 0.51348 0.21327 0.51505 0.39646 0.51505 0.39646 -0.0217 -0.0745 0.0575 0.0966 -118.7261 -79.2490 -75.7215 -1.9697 -10.8492 -3.5888 -27.4939 11.9832 15.5107 -1.9697 -10.8492 -3.5888 -3.2816 0.8358 1.5255 -2.0451 -2.1543 1.7168 2.7828 0.7222 0.7050 0.8078 -10917.7080 -265.4841 -147.2354 -28.1496 -344.4087 -104.5297 0.4980 21.6221 1.2002 -1459.5466 -1380.5887 -60.1892 -122.5350 -5.7575 -33.3567 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 0 160.2156 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.256785 0.000000 5.456930 6.821302 0.000000 6.821133 5.457171 1.545334 0.000000 4.288755 8.035699 1.545876 2.579563 0.000000 8.035458 4.288805 2.579572 1.545813 3.962265 0.000000 2.882772 9.377477 2.576475 3.960754 1.548223 5.156037 0.000000 9.377317 2.882947 3.960807 2.576511 5.156064 1.548219 6.501088 0.000000 1.900962 10.597360 3.944246 5.141703 2.562144 6.487320 1.536815 7.718205 0.000000 10.596959 1.901042 5.141572 3.944176 6.487233 2.562004 7.718037 1.536870 9.033184 0.000000 5.535473 7.018632 1.109820 2.180645 2.180215 2.808951 2.801779 4.251387 4.232973 5.260527 0.000000 5.559402 7.000139 1.109966 2.180344 2.180791 2.808116 2.803677 4.250237 4.232010 5.261234 1.776277 0.000000 7.018630 5.536308 2.180634 1.109833 2.808627 2.180222 4.251307 2.802147 5.260509 4.233204 3.096087 2.535791 0.000000 6.999787 5.559364 2.180308 1.109983 2.808224 2.180764 4.250069 2.803499 5.261422 4.231906 2.535542 3.095751 1.776248 0.000000 4.566914 8.105782 2.180261 2.808495 1.109880 4.250346 2.183807 5.273446 2.794336 6.666182 2.534069 3.095724 3.133188 2.579870 0.000000 4.596620 8.089118 2.180479 2.807452 1.110066 4.249581 2.186953 5.271853 2.792937 6.666422 3.095487 2.535822 2.579159 3.131210 1.777216 0.000000 8.105987 4.566982 2.808797 2.180255 4.250456 1.109896 5.273790 2.183806 6.666441 2.794041 3.134075 2.580074 2.533956 3.095744 4.784974 4.441837 0.000000 8.088439 4.596338 2.807232 2.180451 4.249613 1.110085 5.271573 2.186913 6.666389 2.792693 2.579259 3.130567 3.095515 2.536040 4.442108 4.783632 1.777180 0.000000 3.077003 9.505342 2.803533 4.246793 2.182596 5.271320 1.109356 6.678604 2.175755 7.795192 3.123939 2.572839 4.442352 4.782622 3.098100 2.542295 5.152906 5.447584 0.000000 3.023461 9.530367 2.815682 4.257221 2.187698 5.284189 1.107375 6.690534 2.169056 7.807099 2.584945 3.138988 4.792479 4.449287 2.539891 3.103256 5.464358 5.164202 1.776469 0.000000 9.530763 3.023905 4.257575 2.815846 5.284363 2.187750 6.690908 1.107357 7.807548 2.169073 4.792814 4.449983 2.585491 3.138757 5.463886 5.164647 2.539988 3.103266 6.812537 7.051232 0.000000 9.505003 3.076932 4.246809 2.803732 5.271471 2.182636 6.678502 1.109332 7.795427 2.175796 4.442119 4.782734 3.124602 2.572828 5.152690 5.448293 3.098127 2.542262 7.028747 6.811813 1.776477 0.000000 2.413175 10.705253 4.276172 5.312205 2.838542 6.715951 2.193268 7.850605 1.103817 9.213640 4.461545 4.804690 5.495082 5.197919 2.618118 3.167540 7.064469 6.835273 3.102912 2.529853 7.985660 7.770745 0.000000 2.476585 10.688178 4.274308 5.307818 2.835667 6.712421 2.198055 7.845401 1.103492 9.210301 4.803876 4.461545 5.192513 5.489630 3.163230 2.613404 6.833010 7.061095 2.547689 3.100773 7.777994 7.966363 1.787903 0.000000 10.686996 2.476582 5.307161 4.273949 6.711979 2.835219 7.844631 2.198029 9.209809 1.103483 5.191987 5.488673 4.803830 4.461380 6.832685 7.060791 3.162520 2.612779 7.965273 7.776922 3.100737 2.547790 9.346398 9.512475 0.000000 10.705218 2.413271 5.312290 4.276108 6.715913 2.838551 7.850718 2.193303 9.213745 1.103809 5.495601 5.197960 4.461553 4.804594 7.064254 6.835044 2.617951 3.167601 7.770797 7.985758 2.529678 3.102921 9.519592 9.346727 1.787954 0.000000 1.386334 12.197308 5.449448 6.860974 4.462210 7.969538 3.031813 9.355074 2.466117 10.501946 5.642353 5.273464 6.966407 7.249702 5.038968 4.622962 7.850795 8.101911 2.708232 3.363715 9.440810 9.640729 3.364152 2.705094 10.653104 10.467594 0.000000 12.196149 1.386338 6.860287 5.448903 7.968912 4.461681 9.354219 3.031319 10.501384 2.466219 6.965510 7.249199 5.642333 5.272633 7.849749 8.101846 5.038522 4.622332 9.640044 9.439306 3.363237 2.707423 10.466693 10.653450 2.705639 3.364283 12.293716 0.000000 7.7808194 0.1463160 0.1449011 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= 136 136 136 136 136 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 25462 LenC2= 4616 LenP2D= 14736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.56D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1110.87548896039 -1110.94961174673 -0.074122786340 -1111.13357415864 -0.183962411909 -1111.13513222945 -0.001558070811 -1111.13756743130 -0.002435201845 -1111.13758628943 -0.000018858129 -1111.13759504605 -0.000008756627 -1111.13794624541 -0.000351199352 -1111.13794633075 -0.000000085347 -1111.13794632739 0.000000003364 -1111.13794634213 -0.000000014741 -1111.13794634217 -0.000000000038 -1111.13794634221 -0.000000000040 -1111.13794634220 0.000000000007 -1111.13794634 14 1.107889206290e+03 -3.894083313170e+03 1.039231961328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.52687962e-03 -2.93154274e-02 2.26340310e-02 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 16 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034056636 0.003505997 0.021783116 -0.029374042 -0.002967807 -0.022220342 0.003585147 -0.003299191 -0.000593395 0.002465173 0.008236101 0.001041219 -0.003048849 0.001896823 -0.001217686 -0.004235246 -0.006296586 0.000882189 -0.008025108 -0.007815208 0.003102579 0.000642163 0.002263099 -0.002570775 -0.017052096 -0.002121175 -0.005247613 0.020594670 0.008503899 0.005468770 -0.000439698 0.005346621 0.005923681 0.000035938 0.005643960 -0.005943672 -0.000550019 -0.005116089 -0.005995716 -0.000671490 -0.005613149 0.005790440 0.000200969 -0.005334577 0.006218291 -0.000553683 -0.006038441 -0.005885098 0.000723631 0.005459112 -0.005884972 0.001428318 0.005618784 0.006052480 0.001432469 0.004805049 -0.005680141 0.002608474 0.004736263 0.004164334 -0.001855660 -0.004638059 -0.004636028 -0.000478960 -0.005380481 0.005516643 0.003346468 -0.001559975 0.004804735 -0.001922777 -0.005745611 -0.003398616 0.001120202 0.005724833 0.004232137 -0.003701792 0.002301822 -0.004910504 -0.003551327 0.008199414 -0.018629959 0.003220492 -0.010315429 0.017833904 0.034056636 0.008426743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.14819996865 -1111.14820752920 -0.000007560550 -1111.14820763978 -0.000000110588 -1111.14820766556 -0.000000025778 -1111.14820767334 -0.000000007774 -1111.14820767371 -0.000000000379 -1111.14820767371 0.000000000000 -1111.14820767374 -0.000000000028 -1111.14820767 8 1.107158951759e+03 -3.868244806946e+03 1.026759713944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.073383 -88.073379 -9.928279 -9.928276 -9.901501 -9.901491 -9.898382 -9.898376 -9.895990 -9.895907 -7.675252 -7.675244 -5.698604 -5.698598 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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 1 S 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 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 0.74103 1.22739 0.97704 1.00962 1.06985 0.88396 1.79724 1.80203 1.79691 0.21181 0.21096 0.21120 0.67629 0.73964 0.68186 0.63823 0.74015 0.61438 0.74103 1.22739 0.97704 1.00962 1.06985 0.88395 1.79723 1.80203 1.79692 0.21181 0.21096 0.21120 0.67616 0.73972 0.68189 0.63805 0.74037 0.61440 1.17431 0.81422 0.72379 0.62033 0.85640 0.87807 0.91719 0.04771 0.14070 0.20617 1.17431 0.81422 0.72379 0.62033 0.85642 0.87807 0.91718 0.04770 0.14071 0.20615 1.17431 0.81423 0.72386 0.62016 0.85441 0.87959 0.91734 0.04528 0.14033 0.19737 1.17431 0.81423 0.72386 0.62015 0.85443 0.87960 0.91734 0.04526 0.14034 0.19733 1.17432 0.81423 0.72564 0.59563 0.84518 0.88063 0.92597 0.02026 0.14048 0.18006 1.17432 0.81423 0.72564 0.59565 0.84517 0.88063 0.92597 0.02033 0.14046 0.18011 1.17437 0.81420 0.71557 0.80066 0.79570 0.87741 0.94959 0.10208 0.17791 0.32693 1.17437 0.81420 0.71558 0.80064 0.79563 0.87743 0.94959 0.10207 0.17789 0.32688 0.51348 0.29060 0.51351 0.29270 0.51347 0.29060 0.51350 0.29272 0.51320 0.29250 0.51329 0.29427 0.51319 0.29250 0.51328 0.29429 0.51274 0.28741 0.51120 0.26968 0.51121 0.26965 0.51275 0.28739 0.51060 0.22282 0.51115 0.22969 0.51115 0.22970 0.51061 0.22283 0.49446 0.41457 0.49445 0.41458 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 S S C C C C C C C C H H H H H H H H H H H H H H H H H H -0.029573 -0.029612 -0.378890 -0.378878 -0.366888 -0.366837 -0.302385 -0.302513 -0.734422 -0.734266 0.195926 0.193794 0.195928 0.193777 0.194302 0.192443 0.194304 0.192423 0.199850 0.219123 0.219138 0.199857 0.266578 0.259167 0.259150 0.266563 0.090977 0.090965 0.00000 6.06720709e-04 -1.06927427e-04 -7.05367242e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0015 -0.0003 -0.0018 0.0024 -119.5448 -79.3580 -76.2427 -1.4443 -10.9787 -3.5067 -27.8296 12.3572 15.4724 -1.4443 -10.9787 -3.5067 0.2949 0.6831 -0.7250 0.0526 0.3526 -0.4393 -0.0487 0.1924 -0.2308 0.0326 -11381.0418 -268.3780 -149.5120 7.8641 -376.5546 -104.8463 0.0876 12.3627 0.2184 -1527.3948 -1451.3476 -60.5224 -127.9388 -10.0474 -34.2561 0 -1111.1482077 3.141E-9 1.574E-5 -20.6906479,9.1872648,11.5033832,-1.0737916,-8.1623696,-2.607162 C01 [X(C8H18S2)] 0.0006067 -0.0001069 -0.0007054 @ 0.000003725 0.000001151 0.000016480 0.000018091 0.000003102 -0.000030031 0.000031126 0.000011134 0.000001016 -0.000008976 -0.000045229 0.000001603 -0.000024358 -0.000014202 -0.000002229 0.000011502 0.000044988 0.000005180 0.000004106 0.000026259 0.000010252 -0.000035518 0.000012899 -0.000026592 0.000045019 -0.000001245 -0.000006898 -0.000049195 -0.000037376 0.000027848 -0.000004434 0.000003448 0.000004761 -0.000001666 0.000002725 -0.000007648 -0.000000647 0.000005000 -0.000002965 -0.000000458 0.000004541 0.000002740 0.000005745 -0.000002313 0.000009047 0.000000817 -0.000008330 -0.000003227 -0.000003698 -0.000007479 -0.000005258 0.000001035 -0.000001938 -0.000000496 -0.000000887 -0.000007137 -0.000011950 0.000001679 -0.000000626 0.000008948 0.000003661 -0.000008467 -0.000015308 0.000005026 0.000001413 0.000022253 -0.000013728 -0.000000123 0.000009277 -0.000007191 -0.000008597 -0.000012251 0.000007785 0.000016757 0.000012922 0.000008863 0.000002778 -0.000009530 -0.000006477 -0.000008186 -0.000008876 0.000009051 0.000015051 0.000010932 160.2156 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000014493 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H18S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.2156 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10141.inp" -scrdir="/scratch/" chk=000014493-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000014493 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 32 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000060 0.000023 0.032729 0.010768 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.167305e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 623.1779008970 152 336 152 49 49 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 28 28 28 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 0 160.2156 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.256785 0.000000 5.456931 6.821302 0.000000 6.821134 5.457171 1.545334 0.000000 4.288755 8.035699 1.545876 2.579563 0.000000 8.035458 4.288806 2.579571 1.545813 3.962265 0.000000 2.882772 9.377477 2.576475 3.960754 1.548223 5.156037 0.000000 9.377317 2.882947 3.960807 2.576510 5.156063 1.548219 6.501087 0.000000 1.900962 10.597360 3.944246 5.141703 2.562144 6.487320 1.536815 7.718205 0.000000 10.596960 1.901042 5.141572 3.944176 6.487233 2.562005 7.718038 1.536871 9.033185 0.000000 5.535474 7.018632 1.109821 2.180646 2.180215 2.808951 2.801779 4.251386 4.232974 5.260527 0.000000 5.559402 7.000139 1.109965 2.180345 2.180791 2.808116 2.803677 4.250237 4.232010 5.261235 1.776276 0.000000 7.018630 5.536308 2.180634 1.109833 2.808627 2.180222 4.251307 2.802147 5.260508 4.233205 3.096087 2.535792 0.000000 6.999788 5.559364 2.180309 1.109983 2.808224 2.180764 4.250069 2.803499 5.261422 4.231907 2.535542 3.095751 1.776249 0.000000 4.566914 8.105783 2.180262 2.808495 1.109880 4.250347 2.183807 5.273446 2.794336 6.666183 2.534070 3.095725 3.133188 2.579870 0.000000 4.596620 8.089118 2.180479 2.807452 1.110065 4.249581 2.186953 5.271853 2.792937 6.666422 3.095487 2.535822 2.579159 3.131210 1.777216 0.000000 8.105987 4.566982 2.808797 2.180255 4.250456 1.109896 5.273789 2.183806 6.666441 2.794041 3.134075 2.580074 2.533956 3.095744 4.784974 4.441837 0.000000 8.088439 4.596338 2.807232 2.180451 4.249613 1.110085 5.271573 2.186912 6.666389 2.792693 2.579259 3.130567 3.095515 2.536039 4.442109 4.783632 1.777180 0.000000 3.077003 9.505342 2.803532 4.246793 2.182596 5.271319 1.109356 6.678604 2.175755 7.795193 3.123939 2.572839 4.442352 4.782622 3.098100 2.542294 5.152905 5.447584 0.000000 3.023461 9.530367 2.815682 4.257222 2.187698 5.284189 1.107375 6.690533 2.169056 7.807100 2.584946 3.138988 4.792479 4.449287 2.539891 3.103256 5.464358 5.164202 1.776470 0.000000 9.530763 3.023905 4.257575 2.815846 5.284363 2.187750 6.690908 1.107357 7.807548 2.169073 4.792814 4.449984 2.585490 3.138757 5.463886 5.164646 2.539988 3.103266 6.812536 7.051232 0.000000 9.505004 3.076932 4.246810 2.803732 5.271471 2.182636 6.678502 1.109332 7.795427 2.175796 4.442119 4.782734 3.124603 2.572829 5.152691 5.448294 3.098127 2.542262 7.028748 6.811813 1.776478 0.000000 2.413174 10.705253 4.276172 5.312205 2.838542 6.715951 2.193268 7.850605 1.103818 9.213641 4.461546 4.804690 5.495083 5.197919 2.618118 3.167540 7.064469 6.835273 3.102913 2.529852 7.985660 7.770745 0.000000 2.476585 10.688177 4.274308 5.307818 2.835666 6.712420 2.198055 7.845401 1.103491 9.210301 4.803876 4.461544 5.192513 5.489630 3.163230 2.613404 6.833009 7.061094 2.547689 3.100772 7.777993 7.966363 1.787903 0.000000 10.686996 2.476583 5.307161 4.273949 6.711979 2.835219 7.844630 2.198029 9.209809 1.103483 5.191986 5.488672 4.803830 4.461380 6.832684 7.060790 3.162520 2.612779 7.965272 7.776922 3.100737 2.547790 9.346398 9.512474 0.000000 10.705218 2.413272 5.312290 4.276108 6.715913 2.838551 7.850718 2.193303 9.213744 1.103809 5.495600 5.197960 4.461552 4.804594 7.064254 6.835043 2.617951 3.167600 7.770796 7.985757 2.529678 3.102921 9.519592 9.346726 1.787953 0.000000 1.386335 12.197308 5.449448 6.860974 4.462210 7.969538 3.031813 9.355074 2.466117 10.501946 5.642353 5.273463 6.966407 7.249702 5.038968 4.622962 7.850795 8.101912 2.708232 3.363716 9.440810 9.640729 3.364152 2.705094 10.653104 10.467594 0.000000 12.196150 1.386338 6.860287 5.448903 7.968913 4.461682 9.354219 3.031319 10.501384 2.466219 6.965510 7.249200 5.642334 5.272633 7.849750 8.101846 5.038523 4.622332 9.640044 9.439307 3.363238 2.707423 10.466694 10.653451 2.705640 3.364284 12.293717 0.000000 C8H18S2 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 0 160.2156 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 7.7808168 0.1463160 0.1449011 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= 5460 NPrTT= 25462 LenC2= 4616 LenP2D= 14736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.56D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 135 135 135 136 136 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1110.90093866495 -1110.96312596322 -0.062187298274 -1111.14184147979 -0.178715516568 -1111.14350845402 -0.001666974236 -1111.14801783691 -0.004509382886 -1111.14805284527 -0.000035008359 -1111.14806501191 -0.000012166641 -1111.14817104757 -0.000106035660 -1111.14817110723 -0.000000059660 -1111.14817110508 0.000000002147 -1111.14817112587 -0.000000020789 -1111.14817112592 -0.000000000045 -1111.14817112593 -0.000000000010 -1111.14817113 13 1.107159011215e+03 -3.868244816704e+03 1.026759733467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409948. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.80D-15 1.15D-09 XBig12= 1.40D+02 4.90D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.80D-15 1.15D-09 XBig12= 1.61D+01 8.56D-01. 84 vectors produced by pass 2 Test12= 5.80D-15 1.15D-09 XBig12= 5.47D-02 2.73D-02. 83 vectors produced by pass 3 Test12= 5.80D-15 1.15D-09 XBig12= 2.20D-05 4.85D-04. 34 vectors produced by pass 4 Test12= 5.80D-15 1.15D-09 XBig12= 3.88D-10 2.10D-06. 3 vectors produced by pass 5 Test12= 5.80D-15 1.15D-09 XBig12= 1.77D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 372 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.154 -11.736 98.872 -1.940 -7.094 94.464 211.298 -26.029 168.058 -7.934 -18.416 170.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT744.300S 2017-04-20T05:43:26.000+02:00 -88.07338 -88.07338 -9.92828 -9.92827 -9.90150 -9.90149 -9.89838 -9.89837 -9.89599 -9.89591 -7.67525 -7.67525 -5.69860 -5.69860 -5.69393 -5.69393 -5.68364 -5.68364 -0.74565 -0.73584 -0.71169 -0.68088 -0.64507 -0.60462 -0.56344 -0.53572 -0.52299 -0.52165 -0.44110 -0.42984 -0.40708 -0.38912 -0.38709 -0.37965 -0.35907 -0.35834 -0.34885 -0.32550 -0.32408 -0.31037 -0.30419 -0.29935 -0.28974 -0.28798 -0.28260 -0.27979 -0.26366 -0.19770 -0.19651 0.00378 0.00579 0.02200 0.02362 0.07643 0.08250 0.09545 0.10143 0.11332 0.11788 0.13064 0.15164 0.15164 0.15226 0.16040 0.16347 0.17245 0.17688 0.18412 0.18434 0.19172 0.19988 0.20414 0.22289 0.22729 0.23168 0.24425 0.25073 0.27794 0.28380 0.29815 0.30137 0.30198 0.30475 0.31143 0.33937 0.35526 0.36614 0.37460 0.40044 0.42249 0.42612 0.43849 0.45591 0.45784 0.47082 0.47728 0.49286 0.52276 0.52551 0.53065 0.55886 0.57483 0.57537 0.57904 0.60978 0.68096 0.74507 0.74511 0.78085 0.84341 0.88872 0.90586 0.92273 0.94475 0.96718 0.96720 0.97446 1.00008 1.00644 1.01536 1.04167 1.09981 1.10215 1.10290 1.11383 1.13727 1.15690 1.15716 1.16223 1.19618 1.24346 1.28801 1.40301 1.52161 5.12053 5.12054 5.15470 5.15480 5.15635 5.15757 7.33887 7.35768 22.47136 22.53204 22.56974 22.60204 22.63104 22.65567 22.67193 22.68012 191.56501 191.58753 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 S S C C C C C C C C H H H H H H H H H H H H H H H H H H -0.029565 -0.029604 -0.378863 -0.378850 -0.366866 -0.366816 -0.302326 -0.302456 -0.734462 -0.734304 0.195909 0.193784 0.195911 0.193766 0.194292 0.192428 0.194295 0.192408 0.199838 0.219105 0.219121 0.199845 0.266581 0.259170 0.259152 0.266566 0.090976 0.090964 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S C C C C C C C C 0.061412 0.061361 0.010830 0.010826 0.019854 0.019887 0.116617 0.116510 -0.208711 -0.208586 0.00000 6.07490260e-04 6.47367485e-05 7.09945208e-04 1.68153850e+02 -1.17356683e+01 9.88717930e+01 -1.93978274e+00 -7.09380095e+00 9.44641395e+01 -7.3191 -0.0017 -0.0013 0.0020 4.4081 20.7372 26.5893 37.9370 51.4820 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7378 37.9370 51.4819 67.0513 100.4560 104.4580 119.0346 144.4415 153.4448 175.1048 188.3846 198.6404 215.7949 324.4933 332.4379 452.1213 458.6786 672.3064 674.8144 726.0803 726.2188 728.2561 746.6630 782.0769 824.4070 871.7158 933.4198 988.3442 994.0812 1005.6026 1040.1885 1052.9081 1074.6269 1077.6760 1084.3439 1108.0328 1111.8066 1200.9652 1203.2052 1236.0191 1238.2909 1262.9617 1269.5474 1282.7114 1286.6598 1291.1395 1296.9167 1298.8623 1320.0462 1341.1702 1352.6818 1355.6494 1449.2519 1449.2757 1462.5630 1463.2703 1465.5864 1471.4892 1480.7232 1487.8255 2427.0937 2427.1842 2954.3578 2954.5468 2958.3302 2965.5188 2975.7122 2976.6379 2989.2600 2997.7787 3011.8151 3022.2203 3022.3777 3029.1897 3041.8432 3048.1422 3095.4009 3095.5627 5.8953 6.6199 1.6787 3.4796 1.6349 4.9370 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