Gaussian 09 GINC-KIMIK2133 CBGUSER 000080284 EM64L-G09RevD.01 12-Jun-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:7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s3;s4;s4;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32613.inp" -scrdir="/scratch/" chk=000080284.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000080284 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 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 5 6 5 7 8 11 6 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 2.0543 1.8199 1.8091 1.5383 1.5302 1.5302 1.0968 1.5383 1.5302 1.5301 1.0969 1.096 1.0961 1.096 1.0962 1.0953 1.0956 1.0939 1.0952 1.0951 1.095 1.0954 1.0957 1.0938 1.0952 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 5 5 5 7 7 8 6 6 6 9 9 10 1 1 1 3 3 13 2 2 2 4 4 15 3 3 3 17 17 18 3 3 3 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 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 5 6 7 8 11 8 11 11 9 10 12 10 12 12 3 13 14 13 14 14 4 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 101.4327 101.7726 112.7543 112.7551 108.6167 110.5714 106.7873 104.8492 112.7504 112.7605 108.6369 110.5726 106.788 104.8246 115.3398 108.1754 107.0093 110.226 109.3156 106.3603 115.3399 108.3065 107.1588 110.1328 109.2272 106.2587 110.9744 110.6722 112.068 107.7596 108.2353 106.941 110.9521 111.0495 110.7007 108.1188 108.0494 107.845 110.9713 110.6757 112.091 107.7425 108.2396 106.9286 110.9572 111.057 110.7061 108.1226 108.0347 107.837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 2 1 1 1 7 7 7 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 9 9 9 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 9 9 9 12 12 12 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 3 13 14 4 15 16 1 13 14 1 13 14 1 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 15 16 2 15 16 2 15 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 89.9993 60.0001 -63.9235 -178.1573 59.9958 -63.9088 -178.1632 58.5224 -178.6379 -62.0717 -175.3835 -52.5438 64.0224 -59.6272 63.2124 179.7787 58.0364 177.6266 -63.0969 -69.2224 50.3678 169.6443 177.2534 -63.1564 56.1201 -63.4653 176.2577 56.4926 63.7931 -56.4839 -176.249 178.5428 58.2658 -61.4993 58.523 -178.5372 -62.199 -175.3803 -52.4405 63.8978 -59.6384 63.3014 179.6397 57.987 177.556 -63.1657 -69.2768 50.2922 169.5705 177.227 -63.204 56.0743 -63.4543 176.2556 56.4921 63.804 -56.4862 -176.2497 178.5418 58.2517 -61.5118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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= 5033 LenP2D= 15762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.53D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00259 0.00353 0.00367 0.00367 0.00373 0.00589 0.00760 0.02189 0.03571 0.03765 0.04420 0.04573 0.04596 0.04651 0.04950 0.04969 0.05230 0.05330 0.05465 0.05478 0.05535 0.05559 0.05578 0.05579 0.05581 0.05617 0.10729 0.11824 0.13339 0.13992 0.14259 0.15478 0.15849 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16031 0.16086 0.16358 0.16475 0.16584 0.16939 0.17770 0.22631 0.22731 0.24273 0.25074 0.25492 0.26646 0.28728 0.29005 0.29410 0.29451 0.30041 0.30525 0.33985 0.34032 0.34080 0.34114 0.34140 0.34148 0.34169 0.34180 0.34201 0.34208 0.34220 0.34223 0.34231 0.34235 0.34250 0.34375 0.34529 0.35448 RFO step: Lambda=-4.48880288D-08. 1 2 0.00149827 0.00000091 0.00000040 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 4.28746 3.59677 3.59675 2.91341 2.91858 2.92912 2.09635 2.91345 2.91859 2.92911 2.09635 2.08567 2.09439 2.08567 2.09439 2.09337 2.08891 2.08760 2.09234 2.08893 2.09038 2.09338 2.08892 2.08761 2.09233 2.08892 2.09038 1.74822 1.74824 1.95383 1.90645 1.87373 1.94041 1.89896 1.88812 1.95371 1.90646 1.87379 1.94047 1.89894 1.88813 1.99862 1.86785 1.80393 1.94684 1.94390 1.89448 1.99855 1.86782 1.80404 1.94685 1.94391 1.89447 1.93217 1.93360 1.93749 1.88189 1.88858 1.88828 1.93662 1.92886 1.94690 1.87964 1.88604 1.88342 1.93213 1.93372 1.93745 1.88187 1.88860 1.88824 1.93660 1.92889 1.94684 1.87968 1.88604 1.88343 1.57380 1.22908 -0.93815 -2.93642 1.22976 -0.93741 -2.93570 1.12460 -3.03401 -0.91428 -3.00176 -0.87717 1.24256 -0.95829 1.16630 -2.99716 1.11231 -3.08397 -0.98554 -1.02529 1.06161 -3.12315 -3.10290 -1.01599 1.08243 -1.08106 3.11823 1.02287 1.08369 -1.00021 -3.09556 -3.11541 1.08388 -1.01148 1.12494 -3.03375 -0.91403 -3.00142 -0.87692 1.24280 -0.95789 1.16660 -2.99686 1.11245 -3.08380 -0.98538 -1.02513 1.06181 -3.12295 -3.10278 -1.01584 1.08258 -1.08104 3.11820 1.02285 1.08360 -1.00035 -3.09570 -3.11547 1.08376 -1.01159 0.00007 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00016 0.00016 -0.00007 0.00003 -0.00003 0.00002 -0.00006 0.00003 -0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00006 0.00000 0.00002 -0.00008 0.00002 -0.00002 0.00007 0.00000 0.00003 -0.00009 0.00002 -0.00003 -0.00003 -0.00010 -0.00002 0.00005 0.00006 0.00002 -0.00002 -0.00009 -0.00004 0.00006 0.00006 0.00002 0.00005 -0.00005 0.00003 -0.00001 -0.00003 0.00000 0.00006 -0.00008 0.00000 0.00001 -0.00001 0.00002 0.00005 -0.00005 0.00004 -0.00001 -0.00003 0.00001 0.00006 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00079 -0.00054 -0.00052 -0.00050 0.00013 0.00013 0.00016 0.00053 0.00042 0.00052 0.00046 0.00036 0.00046 0.00045 0.00034 0.00045 -0.00039 -0.00041 -0.00042 -0.00038 -0.00039 -0.00040 -0.00032 -0.00033 -0.00034 -0.00033 -0.00033 -0.00030 -0.00031 -0.00031 -0.00028 -0.00034 -0.00034 -0.00031 0.00056 0.00047 0.00058 0.00049 0.00040 0.00051 0.00047 0.00038 0.00050 -0.00035 -0.00037 -0.00037 -0.00034 -0.00035 -0.00035 -0.00026 -0.00028 -0.00028 -0.00034 -0.00034 -0.00030 -0.00031 -0.00031 -0.00028 -0.00036 -0.00035 -0.00032 0.00039 -0.00015 -0.00014 0.00010 -0.00005 -0.00002 -0.00003 0.00009 -0.00005 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00008 -0.00009 0.00006 0.00003 0.00005 0.00001 -0.00007 -0.00011 0.00007 0.00004 0.00006 0.00005 -0.00001 0.00011 -0.00009 -0.00006 0.00002 0.00005 0.00000 0.00009 -0.00008 -0.00008 0.00003 -0.00005 0.00004 -0.00006 0.00001 0.00003 0.00004 -0.00012 0.00010 0.00000 -0.00002 0.00005 -0.00002 -0.00004 0.00004 -0.00007 0.00001 0.00003 0.00004 -0.00011 0.00011 -0.00001 -0.00002 0.00005 -0.00002 0.00017 -0.00054 -0.00044 -0.00051 -0.00038 -0.00032 -0.00039 0.00053 0.00048 0.00040 0.00057 0.00051 0.00044 0.00053 0.00048 0.00040 0.00036 0.00037 0.00040 0.00040 0.00041 0.00044 0.00029 0.00030 0.00033 0.00026 0.00029 0.00024 0.00027 0.00030 0.00026 0.00038 0.00041 0.00037 0.00045 0.00044 0.00036 0.00050 0.00048 0.00041 0.00047 0.00045 0.00038 0.00036 0.00037 0.00040 0.00039 0.00040 0.00043 0.00025 0.00026 0.00029 0.00029 0.00032 0.00027 0.00030 0.00033 0.00028 0.00043 0.00046 0.00041 0.00038 0.00001 0.00001 0.00003 -0.00002 -0.00004 -0.00001 0.00003 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 -0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00004 -0.00003 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00009 -0.00008 -0.00007 -0.00002 0.00006 0.00003 0.00008 -0.00007 -0.00008 -0.00002 0.00006 0.00003 0.00002 -0.00011 0.00009 -0.00003 0.00000 0.00004 0.00003 -0.00008 0.00004 -0.00002 -0.00002 0.00005 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00004 -0.00006 0.00003 0.00000 -0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00005 -0.00005 0.00003 0.00000 -0.00001 0.00005 0.00000 -0.00062 -0.00107 -0.00096 -0.00100 -0.00025 -0.00018 -0.00023 0.00106 0.00090 0.00093 0.00103 0.00087 0.00090 0.00098 0.00082 0.00085 -0.00003 -0.00004 -0.00002 0.00003 0.00002 0.00005 -0.00003 -0.00003 -0.00001 -0.00007 -0.00004 -0.00006 -0.00003 0.00000 -0.00002 0.00004 0.00007 0.00006 0.00101 0.00091 0.00095 0.00099 0.00088 0.00092 0.00094 0.00083 0.00087 0.00000 0.00000 0.00003 0.00005 0.00005 0.00008 -0.00001 -0.00002 0.00001 -0.00005 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00007 0.00010 0.00009 4.28784 3.59678 3.59676 2.91344 2.91856 2.92908 2.09634 2.91348 2.91856 2.92907 2.09633 2.08566 2.09438 2.08566 2.09437 2.09338 2.08887 2.08757 2.09235 2.08891 2.09036 2.09338 2.08888 2.08758 2.09234 2.08891 2.09036 1.74823 1.74823 1.95392 1.90637 1.87366 1.94039 1.89901 1.88815 1.95379 1.90639 1.87371 1.94045 1.89900 1.88816 1.99864 1.86774 1.80403 1.94681 1.94390 1.89452 1.99858 1.86774 1.80409 1.94683 1.94389 1.89452 1.93217 1.93360 1.93746 1.88188 1.88858 1.88831 1.93656 1.92888 1.94690 1.87963 1.88609 1.88342 1.93213 1.93371 1.93742 1.88187 1.88860 1.88828 1.93655 1.92891 1.94683 1.87967 1.88609 1.88343 1.57318 1.22801 -0.93911 -2.93742 1.22951 -0.93759 -2.93593 1.12565 -3.03311 -0.91335 -3.00073 -0.87630 1.24345 -0.95731 1.16712 -2.99631 1.11228 -3.08401 -0.98556 -1.02527 1.06163 -3.12311 -3.10293 -1.01603 1.08242 -1.08114 3.11819 1.02282 1.08365 -1.00021 -3.09558 -3.11537 1.08395 -1.01142 1.12595 -3.03285 -0.91308 -3.00043 -0.87604 1.24372 -0.95696 1.16744 -2.99599 1.11245 -3.08380 -0.98535 -1.02507 1.06186 -3.12288 -3.10278 -1.01586 1.08259 -1.08109 3.11818 1.02282 1.08359 -1.00033 -3.09569 -3.11540 1.08387 -1.01150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000011 0.005475 0.001499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.953833e-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 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 5 6 5 7 8 11 6 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 2.2688 1.9033 1.9033 1.5417 1.5444 1.55 1.1093 1.5417 1.5444 1.55 1.1093 1.1037 1.1083 1.1037 1.1083 1.1078 1.1054 1.1047 1.1072 1.1054 1.1062 1.1078 1.1054 1.1047 1.1072 1.1054 1.1062 -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 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 2 1 5 5 5 7 7 8 6 6 6 9 9 10 1 1 1 3 3 13 2 2 2 4 4 15 3 3 3 17 17 18 3 3 3 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 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 5 6 7 8 11 8 11 11 9 10 12 10 12 12 3 13 14 13 14 14 4 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.1659 100.1667 111.946 109.2317 107.3569 111.1773 108.8021 108.1812 111.9391 109.2323 107.3602 111.1805 108.8014 108.1821 114.5128 107.02 103.3579 111.5459 111.3772 108.5458 114.5085 107.0184 103.3641 111.5462 111.3776 108.5453 110.7053 110.7871 111.0102 107.8242 108.2078 108.1903 110.9599 110.5154 111.549 107.6956 108.0622 107.9123 110.7028 110.794 111.0075 107.8234 108.2091 108.188 110.9591 110.5171 111.5455 107.6977 108.0623 107.9128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 2 2 2 1 1 1 7 7 7 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 9 9 9 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 9 9 9 12 12 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s3;s4;s4;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.054342 0.000000 2.841641 3.393242 0.000000 3.393202 2.832214 5.586987 0.000000 1.819911 3.002425 1.538327 4.524980 0.000000 3.001634 1.809121 4.519737 1.538301 3.751037 0.000000 3.276481 4.040239 1.530165 6.435380 2.555139 5.510276 0.000000 4.217373 4.712310 1.530186 6.697995 2.555168 5.557796 2.515614 0.000000 4.039629 3.269588 6.435431 1.530153 5.516237 2.555048 7.023582 7.711445 0.000000 4.712621 4.207110 6.697144 1.530128 5.562324 2.555178 7.711055 7.610961 2.515575 0.000000 3.028477 2.851053 1.096775 5.296474 2.155596 4.038514 2.124557 2.098710 6.066275 6.421621 0.000000 2.852121 3.021260 5.301422 1.096944 4.047469 2.155958 6.071409 6.427966 2.124678 2.098449 5.226527 0.000000 2.399516 3.145665 2.175658 4.210972 1.096010 3.369966 3.499405 2.753063 5.424059 5.009346 2.513061 3.831852 0.000000 2.383406 3.982863 2.164116 5.198274 1.096114 4.648062 2.812036 2.827772 6.199216 6.156273 3.060675 4.534213 1.754847 0.000000 3.147149 2.391611 4.207748 2.174461 3.370232 1.096024 5.420454 5.007019 3.498558 2.750870 3.825729 2.512648 2.707705 4.223806 0.000000 3.982863 2.375834 5.190602 2.162992 4.646599 1.096160 6.191086 6.148103 2.811632 2.825495 4.522787 3.060229 4.221974 5.611575 1.753730 0.000000 3.602411 4.802240 2.177385 6.929767 2.803350 6.166834 1.095323 2.847805 7.558554 8.167273 3.050756 6.408937 3.800535 2.616529 6.015519 6.956162 0.000000 4.286785 4.733472 2.173789 7.303075 3.504102 6.253279 1.095593 2.693471 7.848683 8.576244 2.484084 7.033020 4.329171 3.796251 6.163455 6.809719 1.769783 0.000000 2.910991 3.572534 2.189940 6.037114 2.858456 5.218742 1.093920 3.475930 6.409243 7.425580 2.457994 5.701174 3.856959 3.235964 5.345999 5.883861 1.773774 1.759384 0.000000 4.575954 5.455299 2.177010 7.250646 2.845434 6.262923 2.802362 1.095172 8.300694 8.130479 3.031581 6.833621 3.124687 2.679373 5.671665 6.960987 2.697239 3.053013 3.841199 0.000000 5.013079 5.259369 2.178167 7.486824 3.506188 6.242529 2.745416 1.095087 8.409810 8.443085 2.426697 7.304792 3.755348 3.834823 5.763372 6.709123 3.198680 2.464913 3.713464 1.773291 0.000000 4.484252 4.769841 2.173735 6.462315 2.787259 5.275589 3.472290 1.095019 7.612056 7.192357 2.443253 6.274611 2.534350 3.167564 4.561941 5.794937 3.849847 3.703872 4.323310 1.772456 1.770091 0.000000 4.800754 3.594685 6.925734 2.177384 6.169903 2.802848 7.554042 8.163051 1.095387 2.848220 6.399702 3.050922 6.016942 6.961424 3.799262 2.615691 8.201472 8.281906 6.932510 8.856112 8.773178 8.008870 0.000000 4.734164 4.280652 7.306036 2.173882 6.261916 3.504105 7.852387 8.579696 1.095671 2.692979 7.030050 2.484580 6.168824 6.821389 4.328130 3.795202 8.290917 8.731211 7.222524 9.089427 9.334045 8.481168 1.769704 0.000000 3.571960 2.908225 6.039265 2.190135 5.225907 2.859187 6.411022 7.428035 1.093816 3.475866 5.698986 2.458077 5.350822 5.892079 3.857500 3.237455 6.938160 7.220913 5.681320 8.000667 8.075486 7.482334 1.773789 1.759222 0.000000 5.455243 4.565533 7.246591 2.177014 6.265257 2.845447 8.296976 8.126501 2.802483 1.095160 6.824091 3.031467 5.672165 6.966851 3.122324 2.676835 8.856968 9.081934 7.995622 8.747178 8.875820 7.648694 2.697886 3.052319 3.841486 0.000000 5.260012 5.003555 7.488519 2.178210 6.249347 3.506238 8.412417 8.445920 2.745513 1.095086 7.300426 2.426350 5.767265 6.720159 3.753307 3.832747 8.781076 9.333619 8.075570 8.883188 9.322633 8.073862 3.199431 2.464545 3.713149 1.773323 0.000000 4.770616 4.474019 6.461703 2.173807 5.279377 2.787403 7.611965 7.192960 3.472360 1.095092 6.268935 2.443100 4.563763 5.802579 2.532119 3.165290 8.012986 8.478662 7.480035 7.653144 8.072063 6.667812 3.850238 3.703643 4.323438 1.772341 1.770058 0.000000 2.0445721 0.4178836 0.3995294 -9.89970 -9.88000 -9.87990 -9.87102 -9.87099 -7.69563 -7.69558 -5.72006 -5.71982 -5.71324 -5.71311 -5.70331 -5.70323 -0.78195 -0.74325 -0.71405 -0.66600 -0.61403 -0.61369 -0.60660 -0.54565 -0.50923 -0.49178 -0.42493 -0.41704 -0.40511 -0.39505 -0.38736 -0.37408 -0.36045 -0.35546 -0.34224 -0.33612 -0.33302 -0.31776 -0.30725 -0.29482 -0.29353 -0.28808 -0.27983 -0.27431 -0.26848 -0.20062 -0.20019 -0.04234 0.03198 0.03868 0.08345 0.09934 0.10891 0.11735 0.12501 0.12708 0.13167 0.13380 0.14535 0.15837 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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 -88.09168 -88.09141 -9.91761 -9.91717 -9.89976 -9.89970 -9.88000 -9.87990 -9.87102 -9.87099 -7.69563 -7.69558 -5.72006 -5.71982 -5.71324 -5.71311 -5.70331 -5.70323 -0.78195 -0.74325 -0.71405 -0.66600 -0.61403 -0.61369 -0.60660 -0.54565 -0.50923 -0.49178 -0.42493 -0.41704 -0.40511 -0.39505 -0.38736 -0.37408 -0.36045 -0.35546 -0.34224 -0.33612 -0.33302 -0.31776 -0.30725 -0.29482 -0.29353 -0.28808 -0.27983 -0.27431 -0.26848 -0.20062 -0.20019 -0.04234 0.03198 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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 0.74109 1.22727 0.97849 1.00743 1.07790 0.90424 1.79975 1.80383 1.79214 0.21036 0.21014 0.21147 0.72022 0.76804 0.61992 0.63554 0.71262 0.52629 0.74109 1.22728 0.97842 1.00745 1.07742 0.90347 1.79990 1.80391 1.79210 0.21031 0.21009 0.21147 0.72255 0.76940 0.61962 0.63407 0.70844 0.52635 1.17431 0.81421 0.72751 0.49948 0.85852 0.86363 0.90153 0.01660 0.02562 0.11784 1.17431 0.81421 0.72745 0.49950 0.85829 0.86362 0.90157 0.01703 0.02604 0.11754 1.17430 0.81413 0.71770 0.77720 0.86351 0.87706 0.92814 0.15068 0.18047 0.25762 1.17429 0.81413 0.71777 0.77619 0.86599 0.87972 0.92880 0.14949 0.17929 0.26014 1.17423 0.81432 0.72628 0.67526 0.91086 0.89240 0.91843 0.19860 0.15847 0.21023 1.17423 0.81430 0.72707 0.68057 0.89974 0.89531 0.92383 0.18296 0.16930 0.22692 1.17423 0.81432 0.72625 0.67528 0.91081 0.89265 0.91826 0.19835 0.15882 0.21011 1.17423 0.81430 0.72706 0.68055 0.89987 0.89530 0.92373 0.18319 0.16941 0.22691 0.51821 0.25041 0.51818 0.25047 0.51453 0.21652 0.51115 0.22150 0.51453 0.21588 0.51095 0.22051 0.51448 0.28383 0.51518 0.27237 0.51331 0.24854 0.51456 0.27900 0.51418 0.26501 0.51583 0.27098 0.51445 0.28384 0.51514 0.27234 0.51335 0.24855 0.51457 0.27911 0.51420 0.26505 0.51581 0.27104 -0.0020 -2.1690 0.0010 2.1690 -74.3951 -82.0288 -79.7137 0.0072 1.1711 -0.0153 4.3174 -3.3162 -1.0012 0.0072 1.1711 -0.0153 -0.1689 -31.1975 0.1238 -0.0170 -9.1739 0.0192 -0.0655 -12.3172 0.0276 -3.4526 -3293.4952 -556.3998 -345.9691 0.2319 -30.1586 0.1248 0.2295 4.9723 0.0731 -671.1483 -573.4542 -157.2806 -0.1152 -8.2274 -0.1014 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:7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s3;s4;s4;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268827 0.000000 2.904215 3.676844 0.000000 3.677333 2.904153 5.966317 0.000000 1.903329 3.208519 1.541712 4.862478 0.000000 3.208530 1.903317 4.861904 1.541733 3.960872 0.000000 3.371948 4.523745 1.544447 6.874870 2.557729 5.962672 0.000000 4.270504 4.888137 1.550025 7.001810 2.520660 5.777190 2.552947 0.000000 4.524785 3.371960 6.874922 1.544449 5.963416 2.557644 7.629739 8.042767 0.000000 4.888193 4.270437 7.001530 1.550018 5.777399 2.520682 8.042562 7.828600 2.552992 0.000000 3.016586 3.062103 1.109343 5.661810 2.151267 4.432570 2.172641 2.169395 6.409173 6.783351 0.000000 3.062735 3.016361 5.662355 1.109340 4.433643 2.151328 6.409666 6.784220 2.172630 2.169398 5.527193 0.000000 2.463848 3.195956 2.201089 4.507950 1.103688 3.471243 3.521645 2.704528 5.752203 5.209833 2.551193 4.255894 0.000000 2.413651 4.173480 2.202469 5.457033 1.108306 4.766339 2.770841 2.875131 6.632146 6.251960 3.087414 4.860947 1.795715 0.000000 3.195505 2.463816 4.507315 2.201112 3.471002 1.103690 5.751487 5.209637 3.521578 2.704455 4.254768 2.551384 2.751361 4.191269 0.000000 4.173450 2.413731 5.455984 2.202490 4.765995 1.108302 6.630907 6.251216 2.770623 2.875281 4.859351 3.087443 4.191155 5.660140 1.795708 0.000000 3.822317 5.341223 2.195963 7.418997 2.849320 6.607435 1.107763 2.799814 8.284946 8.489748 3.100339 6.841856 3.826097 2.614555 6.277921 7.365010 0.000000 4.335437 5.148178 2.195226 7.712415 3.518309 6.704165 1.105404 2.816795 8.371287 8.918873 2.508228 7.329818 4.370574 3.811880 6.543402 7.253542 1.788492 0.000000 2.913252 4.150905 2.197532 6.463036 2.795166 5.720765 1.104712 3.519305 7.064264 7.744567 2.535979 5.932009 3.839094 3.052157 5.684008 6.440013 1.792286 1.790176 0.000000 4.629317 5.639160 2.203711 7.503914 2.791736 6.403682 2.831838 1.107218 8.644091 8.241590 3.100480 7.166668 3.037651 2.702327 5.736713 6.985861 2.625917 3.208577 3.838038 0.000000 5.087776 5.506175 2.196698 7.853429 3.490474 6.565674 2.786051 1.105414 8.786033 8.747285 2.525123 7.685038 3.737513 3.875497 6.088328 6.936385 3.118117 2.596082 3.810844 1.786595 0.000000 4.525710 4.808022 2.210373 6.713332 2.772942 5.397878 3.523403 1.106179 7.822157 7.386071 2.513953 6.635142 2.495282 3.262573 4.726011 5.755721 3.831084 3.821675 4.378949 1.791382 1.788220 0.000000 5.342142 3.822535 7.418707 2.195937 6.607870 2.849234 8.284610 8.489549 1.107767 2.799761 6.841027 3.100310 6.278317 7.365905 3.825931 2.614336 9.007711 8.953205 7.785951 9.169526 9.180802 8.161873 0.000000 5.149320 4.335350 7.712731 2.195319 6.705169 3.518311 8.371609 8.919357 1.105408 2.817052 7.329539 2.508267 6.544337 7.255139 4.370645 3.811771 8.953910 9.162313 7.737026 9.446870 9.701875 8.739714 1.788489 0.000000 4.152227 2.913134 6.463161 2.197504 5.721614 2.794934 7.064275 7.744795 1.104718 3.519318 5.931649 2.535988 5.684822 6.441309 3.838939 3.051689 7.786247 7.736720 6.408005 8.396186 8.403927 7.644458 1.792308 1.790158 0.000000 5.639169 4.629355 7.503254 2.203691 6.403575 2.791730 8.643503 8.241139 2.831840 1.107214 7.165420 3.100469 5.736574 6.986249 3.037473 2.702483 9.169341 9.445946 8.395624 8.741619 9.101206 7.691310 2.625817 3.208786 3.837983 0.000000 5.506440 5.087703 7.853420 2.196711 6.566144 3.490506 8.786169 8.747528 2.786197 1.105410 7.684416 2.525107 6.088713 6.937454 3.737465 3.875633 9.181365 9.701738 8.404056 9.101930 9.688848 8.364463 3.118159 2.596478 3.811003 1.786613 0.000000 4.807556 4.525475 6.712881 2.210325 5.397782 2.772898 7.821809 7.385978 3.523413 1.106182 6.634124 2.513946 4.725925 5.756143 2.495145 3.262714 8.161934 8.739126 7.644061 7.691675 8.364186 6.894799 3.830999 3.821930 4.378900 1.791381 1.788226 0.000000 1.9715397 0.3726979 0.3617901 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= 148 148 148 148 148 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 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= 4966 LenP2D= 15418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.05D-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= 147 147 147 147 147 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1110.80286677234 -1110.88612248689 -0.083255714545 -1111.13819615231 -0.252073665416 -1111.14016450728 -0.001968354973 -1111.14515023251 -0.004985725233 -1111.14519109939 -0.000040866879 -1111.14519834181 -0.000007242424 -1111.14511111049 0.000087231325 -1111.14511148402 -0.000000373528 -1111.14511143337 0.000000050647 -1111.14511154207 -0.000000108695 -1111.14511154367 -0.000000001610 -1111.14511154379 -0.000000000116 -1111.14511154380 -0.000000000008 -1111.14511154380 0.000000000001 -1111.14511154 15 1.107981650514e+03 -4.130700409187e+03 1.157408836459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 4160749568 MDV= 4093048517 LenX= 4093048517 LenY= 4093024972 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. -7.70677669e-04 -8.53352767e-01 3.88112482e-04 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 -0.010155654 0.020467851 -0.064134093 0.007200462 0.023298525 0.065066681 -0.000867253 0.006389795 0.007876350 0.001359925 0.006131390 -0.008046655 -0.022624646 -0.020956173 0.005903161 0.024858469 -0.023538504 -0.006686363 -0.001135566 0.002735423 -0.000875296 0.002382155 -0.005046488 -0.006489896 0.001286132 0.002714597 0.000885443 -0.002384657 -0.005067794 0.006393257 0.008880361 0.001933633 0.005591817 -0.008859487 0.001976082 -0.005511506 0.002506824 -0.005895070 0.002495363 -0.000763854 0.002724503 -0.008306968 -0.002278395 -0.006107274 -0.002555351 0.000726529 0.002707855 0.008322037 -0.003444693 0.000779517 -0.007260470 -0.005114593 -0.000207373 0.004320138 0.005113705 0.004684615 -0.001510342 -0.005167919 -0.002065177 -0.006174287 -0.003707015 0.002082424 0.004160202 0.002256995 -0.007526080 0.001465633 0.003379448 0.000742853 0.007254799 0.005081712 -0.000222730 -0.004275932 -0.005164945 0.004734932 0.001522654 0.005159036 -0.002088741 0.006202325 0.003745898 0.002083696 -0.004123857 -0.002268974 -0.007466285 -0.001508846 0.065066681 0.012522773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.16851562988 -1111.16854248288 -0.000026852993 -1111.16854247464 0.000000008235 -1111.16854256106 -0.000000086422 -1111.16854256565 -0.000000004583 -1111.16854256705 -0.000000001404 -1111.16854256711 -0.000000000059 -1111.16854256711 -0.000000000004 -1111.16854257 8 1.107092421908e+03 -4.072655697470e+03 1.129016107203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 4160749568 MDV= 4093048517 LenX= 4093048517 LenY= 4093024972 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 -88.094681 -88.094681 -9.925009 -9.925006 -9.906074 -9.906073 -9.885253 -9.885250 -9.876991 -9.876988 -7.693643 -7.693634 -5.718285 -5.718252 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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 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0005 -2.2169 -0.0054 2.2170 -73.1761 -81.9192 -79.9631 -0.0040 1.2680 -0.0072 5.1767 -3.5664 -1.6103 -0.0040 1.2680 -0.0072 0.0200 -33.7440 -0.3123 0.0392 -11.3013 -0.1019 -0.0229 -12.6704 -0.0924 -5.5712 -3660.6793 -552.3949 -382.5341 0.4087 -45.7122 0.4046 -0.2440 -12.1169 -0.3003 -728.8161 -647.9588 -158.7604 -0.2335 -12.6452 0.0406 0 -1111.1685426 5.618E-9 1.396E-5 3.8487497,-2.6515392,-1.1972105,-0.0029386,0.9427144,-0.0053764 C01 [X(C8H18S2)] -0.0002136 -0.8722137 -0.0021329 @ -0.000026948 -0.000018109 -0.000045677 0.000029375 -0.000012442 0.000050390 -0.000022602 0.000013702 0.000004269 0.000033545 0.000011184 -0.000002961 0.000019734 -0.000007607 -0.000032007 -0.000029558 -0.000007402 0.000022656 -0.000013435 0.000011958 0.000009484 0.000015857 0.000002812 0.000001383 0.000013798 0.000013085 -0.000010312 -0.000017171 0.000003500 -0.000000001 0.000003487 -0.000000262 -0.000009498 -0.000004160 -0.000002397 0.000008863 0.000001016 0.000007171 -0.000001746 -0.000004895 -0.000000221 0.000003160 0.000000434 0.000005135 0.000001261 0.000001570 0.000005813 -0.000000619 0.000000703 0.000000941 -0.000011823 0.000006014 -0.000006629 -0.000019558 -0.000006781 -0.000015063 -0.000003920 -0.000001508 0.000005011 -0.000015015 0.000003085 -0.000003053 -0.000012794 -0.000002816 0.000007558 -0.000007558 -0.000000551 0.000002598 0.000011872 -0.000006179 -0.000009217 0.000017505 0.000007326 -0.000015830 0.000004547 0.000001311 0.000004992 0.000016001 -0.000003371 -0.000003623 0.000013655 0.000002723 0.000006398 0.000008443 160.2156 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s3;s4;s4;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000080284 EM64L-G09RevD.01 12-Jun-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:7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s3;s4;s4;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25627.inp" -scrdir="/scratch/" chk=000080284-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080284 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| 0.000069 0.000018 0.012506 0.006089 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.058232e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 725.3786315311 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:7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s3;s4;s4;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268827 0.000000 2.904215 3.676845 0.000000 3.677333 2.904152 5.966317 0.000000 1.903329 3.208519 1.541711 4.862478 0.000000 3.208530 1.903317 4.861905 1.541733 3.960872 0.000000 3.371949 4.523746 1.544447 6.874870 2.557728 5.962672 0.000000 4.270504 4.888138 1.550024 7.001810 2.520660 5.777190 2.552946 0.000000 4.524785 3.371960 6.874924 1.544450 5.963416 2.557645 7.629739 8.042767 0.000000 4.888192 4.270437 7.001530 1.550018 5.777399 2.520682 8.042563 7.828600 2.552992 0.000000 3.016586 3.062103 1.109343 5.661809 2.151266 4.432570 2.172640 2.169395 6.409174 6.783351 0.000000 3.062735 3.016361 5.662356 1.109339 4.433643 2.151328 6.409667 6.784221 2.172630 2.169398 5.527193 0.000000 2.463848 3.195956 2.201089 4.507949 1.103688 3.471242 3.521645 2.704528 5.752203 5.209833 2.551193 4.255894 0.000000 2.413651 4.173480 2.202470 5.457032 1.108306 4.766338 2.770841 2.875131 6.632146 6.251959 3.087413 4.860947 1.795715 0.000000 3.195504 2.463816 4.507315 2.201112 3.471001 1.103689 5.751487 5.209637 3.521579 2.704455 4.254767 2.551384 2.751361 4.191268 0.000000 4.173450 2.413731 5.455985 2.202490 4.765995 1.108302 6.630908 6.251217 2.770624 2.875281 4.859351 3.087443 4.191155 5.660140 1.795708 0.000000 3.822317 5.341223 2.195963 7.418997 2.849320 6.607435 1.107762 2.799813 8.284947 8.489748 3.100338 6.841856 3.826097 2.614555 6.277921 7.365010 0.000000 4.335438 5.148179 2.195226 7.712415 3.518309 6.704165 1.105404 2.816794 8.371288 8.918873 2.508228 7.329819 4.370574 3.811880 6.543401 7.253543 1.788493 0.000000 2.913252 4.150906 2.197533 6.463036 2.795166 5.720765 1.104713 3.519305 7.064264 7.744567 2.535979 5.932010 3.839094 3.052157 5.684008 6.440014 1.792286 1.790177 0.000000 4.629317 5.639160 2.203710 7.503913 2.791735 6.403682 2.831837 1.107218 8.644091 8.241589 3.100480 7.166667 3.037651 2.702327 5.736712 6.985861 2.625917 3.208577 3.838038 0.000000 5.087777 5.506176 2.196698 7.853429 3.490475 6.565675 2.786051 1.105413 8.786034 8.747286 2.525124 7.685038 3.737514 3.875498 6.088328 6.936385 3.118117 2.596082 3.810845 1.786596 0.000000 4.525710 4.808022 2.210372 6.713331 2.772941 5.397878 3.523402 1.106180 7.822157 7.386070 2.513953 6.635142 2.495282 3.262573 4.726010 5.755721 3.831084 3.821675 4.378949 1.791381 1.788220 0.000000 5.342141 3.822534 7.418707 2.195937 6.607869 2.849234 8.284610 8.489549 1.107766 2.799761 6.841027 3.100310 6.278316 7.365905 3.825931 2.614335 9.007710 8.953204 7.785951 9.169526 9.180802 8.161872 0.000000 5.149320 4.335350 7.712732 2.195319 6.705169 3.518312 8.371610 8.919358 1.105407 2.817052 7.329539 2.508267 6.544337 7.255139 4.370645 3.811771 8.953910 9.162313 7.737026 9.446870 9.701875 8.739714 1.788489 0.000000 4.152227 2.913134 6.463162 2.197503 5.721614 2.794934 7.064276 7.744796 1.104717 3.519317 5.931649 2.535988 5.684822 6.441309 3.838939 3.051689 7.786247 7.736721 6.408006 8.396186 8.403928 7.644458 1.792308 1.790158 0.000000 5.639169 4.629356 7.503255 2.203692 6.403576 2.791730 8.643503 8.241140 2.831841 1.107213 7.165421 3.100469 5.736574 6.986249 3.037474 2.702483 9.169341 9.445946 8.395625 8.741619 9.101207 7.691311 2.625817 3.208786 3.837983 0.000000 5.506440 5.087702 7.853420 2.196711 6.566144 3.490506 8.786169 8.747528 2.786197 1.105410 7.684416 2.525107 6.088712 6.937453 3.737465 3.875632 9.181365 9.701738 8.404056 9.101929 9.688848 8.364463 3.118158 2.596478 3.811003 1.786613 0.000000 4.807557 4.525476 6.712882 2.210325 5.397783 2.772898 7.821810 7.385979 3.523414 1.106182 6.634125 2.513946 4.725925 5.756143 2.495146 3.262715 8.161934 8.739127 7.644062 7.691675 8.364187 6.894799 3.830999 3.821930 4.378900 1.791381 1.788226 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:7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s3;s4;s4;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9715401 0.3726979 0.3617901 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= 4966 LenP2D= 15418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.05D-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= 147 147 147 147 147 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1110.84250499592 -1110.96302522529 -0.120520229368 -1111.15742493426 -0.194399708967 -1111.16018752236 -0.002762588104 -1111.16795287386 -0.007765351495 -1111.16805701237 -0.000104138517 -1111.16806565802 -0.000008645651 -1111.16852056697 -0.000454908944 -1111.16852089015 -0.000000323187 -1111.16852092374 -0.000000033582 -1111.16852095042 -0.000000026686 -1111.16852095150 -0.000000001076 -1111.16852095156 -0.000000000062 -1111.16852095158 -0.000000000020 -1111.16852095159 -0.000000000008 -1111.16852095 15 1.107092477089e+03 -4.072655843465e+03 1.129016213893e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492020. IVT= 90302 IEndB= 90302 NGot= 4160749568 MDV= 4093048261 LenX= 4093048261 LenY= 4093024716 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= 4160749132 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409934. 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= 1.71D+02 5.95D+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= 5.15D+01 1.36D+00. 84 vectors produced by pass 2 Test12= 5.80D-15 1.15D-09 XBig12= 9.75D-02 4.42D-02. 84 vectors produced by pass 3 Test12= 5.80D-15 1.15D-09 XBig12= 2.09D-05 4.70D-04. 34 vectors produced by pass 4 Test12= 5.80D-15 1.15D-09 XBig12= 5.56D-10 2.37D-06. 3 vectors produced by pass 5 Test12= 5.80D-15 1.15D-09 XBig12= 1.95D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 373 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.889 -0.005 107.191 -9.789 0.002 108.829 229.894 -0.018 179.642 -39.478 0.017 228.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT615S 2017-06-12T00:46:29.000+02:00 -88.09468 -88.09468 -9.92501 -9.92501 -9.90607 -9.90607 -9.88525 -9.88525 -9.87699 -9.87699 -7.69364 -7.69363 -5.71828 -5.71825 -5.71249 -5.71249 -5.70188 -5.70188 -0.74857 -0.73611 -0.69326 -0.65337 -0.61200 -0.61190 -0.59170 -0.54789 -0.50593 -0.49480 -0.41918 -0.41399 -0.39419 -0.38811 -0.38585 -0.37454 -0.34999 -0.34975 -0.33527 -0.33481 -0.32457 -0.31486 -0.30419 -0.29514 -0.29406 -0.28637 -0.28320 -0.27545 -0.26606 -0.20150 -0.19986 -0.08975 0.01041 0.01585 0.08195 0.09694 0.10442 0.11322 0.11733 0.12184 0.12364 0.12883 0.14236 0.15731 0.15879 0.16275 0.16799 0.17316 0.17876 0.17887 0.18933 0.19233 0.19411 0.19647 0.21103 0.21149 0.22480 0.23379 0.26670 0.26798 0.27495 0.28296 0.29737 0.29848 0.31573 0.32027 0.33011 0.33051 0.34639 0.35215 0.35527 0.35653 0.36556 0.40393 0.40419 0.42470 0.43761 0.45623 0.45763 0.47573 0.47762 0.49842 0.53872 0.54523 0.60681 0.62174 0.67527 0.68637 0.72885 0.75947 0.77736 0.84727 0.92407 0.93410 0.94461 0.96564 0.96835 0.98163 1.03640 1.04737 1.05162 1.05254 1.09343 1.09397 1.12104 1.12584 1.12645 1.14342 1.14675 1.16431 1.21060 1.22795 1.24735 1.26518 1.31715 1.32753 5.09371 5.13947 5.14886 5.18671 5.21797 5.21959 7.36835 7.37371 22.47871 22.48241 22.60823 22.61011 22.63131 22.63678 22.66252 22.66457 191.59373 191.59903 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 0.019873 0.019847 0.000877 0.000884 -0.698441 -0.698451 -0.673958 -0.685308 -0.673971 -0.685313 0.230408 0.230405 0.266944 0.256285 0.266964 0.256285 0.196246 0.213367 0.236951 0.204288 0.219064 0.213416 0.196242 0.213382 0.236942 0.204286 0.219068 0.213417 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 0.019873 0.019847 0.231285 0.231289 -0.175212 -0.175202 -0.027394 -0.048539 -0.027406 -0.048543 0.00000 -5.12495569e-05 8.72198366e-01 -4.06230396e-04 1.63889322e+02 -5.04266790e-03 1.07191101e+02 -9.78864533e+00 2.05865916e-03 1.08828933e+02 0.0023 0.0030 0.0031 7.9921 10.4151 20.1970 33.5473 37.5155 43.0380 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 33.4926 37.1282 43.0084 70.6667 79.8249 139.9972 194.7036 207.2853 207.7896 220.3162 223.0077 262.5161 263.0165 326.4325 330.3578 389.8443 393.5449 412.1192 414.2491 420.7982 661.9844 664.4392 802.0153 802.1349 854.8862 855.1204 919.2226 919.5029 947.6019 947.8781 957.0700 957.2506 1075.2084 1078.7487 1118.0357 1119.2024 1180.1715 1181.4241 1212.4406 1214.2420 1241.4328 1252.9198 1315.3967 1318.3757 1333.1279 1333.7904 1373.3739 1373.5448 1389.9990 1390.3400 1418.1398 1418.1579 1466.8818 1467.0060 1470.2340 1470.2558 1480.8078 1480.8577 1488.5327 1488.5804 2968.4747 2968.5241 2971.0799 2971.3672 2981.1591 2981.4182 2994.5375 2994.8386 3061.1659 3061.1781 3066.2553 3066.8049 3073.6481 3073.6723 3076.2176 3076.8918 3081.3934 3081.5191 4.2384 3.6619 2.5441 3.1823 4.1571 2.5477 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