Gaussian 09 GINC-KIMIK2020 CBGUSER 000028187 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.18879999999996 0 1 AuxInfo=1/0/N:6,7,14,12,13,10,11,4,5,8,9,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:29S1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;;s1s2s8;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26356.inp" -scrdir="/scratch/" chk=000028187.chk nprocshared=4 mem=7GB #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 000028187 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 9 5 9 4 6 7 5 15 16 17 18 19 20 21 22 23 24 9 10 11 12 25 13 26 14 27 14 28 29 1.6677 1.4216 1.3627 1.4626 1.4624 1.4624 1.5204 1.0978 1.0985 1.0929 1.0958 1.0944 1.0961 1.0972 1.0957 1.0962 1.0957 1.4653 1.3894 1.3892 1.3951 1.0866 1.395 1.0867 1.395 1.086 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 3 3 3 5 5 15 2 2 2 4 4 17 3 3 3 19 19 20 3 3 3 22 22 23 9 9 10 1 1 2 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 6 7 7 5 15 16 15 16 16 4 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 10 11 11 2 8 8 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 122.7521 110.4479 110.4562 110.4612 110.6688 110.1708 111.7528 108.4561 109.6246 106.0153 108.7434 106.9919 109.8896 111.447 109.8269 109.8888 111.9377 112.6044 110.2982 109.4702 104.6665 107.4741 110.6284 112.1956 110.5797 108.3681 106.519 108.3469 119.6308 119.5614 120.8078 117.5353 124.3326 118.132 119.5915 121.0063 119.402 119.5963 121.0161 119.3874 120.0045 119.998 119.9975 120.0099 119.9979 119.9922 119.99 120.0071 120.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 15 15 15 16 16 16 10 10 11 11 9 9 11 11 9 9 10 10 8 8 25 25 8 8 26 26 10 10 27 27 11 11 28 28 2 2 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 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 9 9 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 17 18 1 8 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 2 17 18 2 17 18 2 17 18 1 2 1 2 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 179.0828 -60.4242 58.8404 -179.9363 -0.0026 -58.2331 -178.1699 64.2471 179.269 59.3322 -58.2508 73.4575 -50.386 -170.4385 -164.0475 72.109 -47.9435 -176.6615 62.1908 -58.8954 60.8483 -60.2993 178.6145 179.2646 61.5631 -60.4543 -59.7763 -177.4778 60.5049 55.5512 -62.1502 175.8324 -90.0738 89.9975 89.978 -89.9507 -179.9718 -0.1196 -0.0242 179.828 179.9643 0.1285 0.0166 -179.8191 0.0052 179.9645 -179.8493 0.11 0.0099 -179.9553 179.8483 -0.1168 0.021 179.9717 -179.9383 0.0124 -0.0286 -179.9793 179.9366 -0.0142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 6379 LenP2D= 20908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.02D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00145 0.00371 0.00586 0.00741 0.00860 0.01971 0.02153 0.02157 0.02158 0.02163 0.02186 0.02203 0.02213 0.02308 0.02363 0.03063 0.04829 0.05260 0.05514 0.05636 0.05859 0.07048 0.07073 0.07369 0.07535 0.09055 0.11313 0.12480 0.13228 0.15431 0.15939 0.15973 0.15995 0.15999 0.16003 0.16025 0.16057 0.16082 0.16311 0.16585 0.17949 0.19179 0.20994 0.22013 0.22046 0.22689 0.23760 0.25016 0.25330 0.25933 0.30079 0.31021 0.33121 0.33923 0.34007 0.34071 0.34147 0.34196 0.34265 0.34328 0.34457 0.34776 0.35208 0.35234 0.35269 0.35281 0.35379 0.36664 0.36994 0.37629 0.39220 0.40628 0.42318 0.42716 0.45425 0.46448 0.46540 0.47757 0.49903 0.55747 RFO step: Lambda=-1.43616204D-08. 1 2 0.00100935 0.00000083 0.00000030 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 3.19914 2.83331 2.62215 2.79710 2.79249 2.79161 2.90668 2.08665 2.11035 2.08517 2.08404 2.08600 2.11544 2.08727 2.08822 2.11454 2.08632 2.81912 2.68711 2.69225 2.66351 2.06921 2.66609 2.06997 2.67548 2.06990 2.67256 2.07001 2.07031 2.14618 1.97835 1.97765 1.95498 1.92166 1.90259 1.97339 1.88519 1.91034 1.86796 1.85620 1.92120 1.88776 1.96527 1.91864 1.91265 1.92990 1.97163 1.91197 1.88388 1.87733 1.88623 1.91008 1.98104 1.91714 1.88178 1.88341 1.88768 2.09232 2.11337 2.07575 2.05831 2.14828 2.07511 2.10277 2.07031 2.11005 2.10145 2.09185 2.08892 2.09835 2.08974 2.09506 2.09806 2.08887 2.09625 2.08968 2.09686 2.09661 -2.29096 -0.15722 1.93201 2.71484 -0.48326 -1.40744 2.81067 0.73540 2.62269 0.55761 -1.51765 0.95578 -1.15763 3.02189 -3.06283 1.10694 -0.99673 -3.02888 1.15141 -0.96415 0.98938 -1.11353 3.05411 -3.08280 1.09480 -1.04310 -1.00704 -3.11262 1.03265 1.02093 -1.08466 3.06062 -0.68845 2.51273 2.38907 -0.69293 3.09514 -0.03506 0.01624 -3.11396 -3.07358 0.02064 0.00454 3.09876 -0.02078 3.13088 3.10915 -0.02237 -0.02084 3.11555 -3.11515 0.02124 0.00438 -3.12852 3.13588 0.00298 0.01638 -3.13390 -3.11999 0.01291 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00003 0.00004 -0.00002 -0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00007 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00004 0.00003 0.00015 -0.00011 0.00002 -0.00003 0.00016 -0.00002 -0.00001 0.00009 -0.00001 -0.00006 -0.00013 0.00012 -0.00002 -0.00004 0.00001 0.00001 0.00004 -0.00006 0.00004 0.00001 0.00002 -0.00002 0.00003 -0.00003 -0.00001 0.00004 -0.00005 0.00001 0.00010 0.00001 -0.00012 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00061 0.00050 0.00045 -0.00107 -0.00114 -0.00042 -0.00057 -0.00055 -0.00063 -0.00078 -0.00076 0.00028 0.00025 0.00019 0.00043 0.00040 0.00033 0.00003 -0.00003 -0.00002 -0.00008 -0.00014 -0.00013 -0.00045 -0.00042 -0.00040 -0.00038 -0.00036 -0.00034 -0.00031 -0.00029 -0.00027 0.00022 0.00030 0.00034 0.00042 0.00005 0.00014 -0.00007 0.00002 -0.00014 -0.00010 -0.00001 0.00003 0.00009 0.00006 0.00000 -0.00003 0.00007 0.00004 0.00003 0.00000 -0.00003 -0.00010 0.00000 -0.00007 -0.00005 0.00002 -0.00002 0.00005 -0.00003 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00006 0.00004 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00004 0.00004 -0.00005 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00006 0.00000 -0.00006 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 0.00040 0.00035 -0.00024 -0.00026 -0.00002 0.00000 -0.00002 -0.00018 -0.00016 -0.00018 -0.00027 -0.00025 -0.00023 -0.00010 -0.00008 -0.00005 0.00000 0.00004 0.00001 -0.00017 -0.00013 -0.00016 0.00005 0.00005 0.00007 0.00005 0.00005 0.00007 0.00007 0.00007 0.00009 0.00010 0.00011 0.00002 0.00004 -0.00001 -0.00008 0.00007 -0.00001 0.00006 0.00003 -0.00002 -0.00005 -0.00004 -0.00002 0.00004 0.00006 -0.00006 -0.00003 -0.00003 0.00000 -0.00004 0.00006 -0.00006 0.00004 0.00009 -0.00002 0.00006 -0.00005 -0.00003 0.00009 -0.00004 0.00006 -0.00004 -0.00006 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00010 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00025 0.00002 0.00010 0.00019 -0.00012 0.00003 -0.00006 0.00015 0.00000 0.00001 0.00011 -0.00004 -0.00004 -0.00009 0.00011 -0.00004 -0.00003 0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00006 0.00002 -0.00003 -0.00004 -0.00003 0.00006 -0.00009 0.00003 0.00016 0.00001 -0.00018 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00097 0.00090 0.00080 -0.00130 -0.00140 -0.00044 -0.00057 -0.00057 -0.00081 -0.00094 -0.00094 0.00001 0.00000 -0.00004 0.00033 0.00032 0.00028 0.00002 0.00001 -0.00001 -0.00026 -0.00027 -0.00029 -0.00040 -0.00037 -0.00033 -0.00034 -0.00031 -0.00027 -0.00025 -0.00022 -0.00018 0.00031 0.00041 0.00036 0.00046 0.00004 0.00005 0.00000 0.00001 -0.00008 -0.00006 -0.00003 -0.00002 0.00005 0.00004 0.00004 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00007 -0.00004 -0.00006 -0.00003 0.00004 0.00001 0.00004 0.00000 3.19911 2.83339 2.62212 2.79716 2.79245 2.79155 2.90666 2.08664 2.11035 2.08518 2.08404 2.08602 2.11543 2.08728 2.08823 2.11456 2.08633 2.81922 2.68709 2.69223 2.66353 2.06922 2.66609 2.06997 2.67549 2.06990 2.67257 2.07001 2.07031 2.14593 1.97836 1.97774 1.95517 1.92154 1.90263 1.97333 1.88534 1.91034 1.86797 1.85631 1.92116 1.88772 1.96518 1.91875 1.91261 1.92987 1.97166 1.91197 1.88389 1.87730 1.88624 1.91009 1.98111 1.91715 1.88175 1.88337 1.88764 2.09238 2.11329 2.07578 2.05848 2.14830 2.07493 2.10275 2.07035 2.11003 2.10144 2.09183 2.08895 2.09835 2.08972 2.09506 2.09806 2.08886 2.09626 2.08968 2.09685 2.09662 -2.29000 -0.15632 1.93281 2.71354 -0.48466 -1.40788 2.81010 0.73483 2.62188 0.55667 -1.51860 0.95579 -1.15763 3.02185 -3.06251 1.10726 -0.99645 -3.02885 1.15141 -0.96415 0.98912 -1.11380 3.05382 -3.08320 1.09443 -1.04344 -1.00738 -3.11293 1.03238 1.02068 -1.08487 3.06044 -0.68814 2.51314 2.38943 -0.69248 3.09519 -0.03500 0.01625 -3.11395 -3.07366 0.02058 0.00450 3.09874 -0.02074 3.13092 3.10920 -0.02234 -0.02083 3.11556 -3.11515 0.02124 0.00431 -3.12856 3.13582 0.00295 0.01642 -3.13390 -3.11995 0.01292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.003644 0.001009 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.743590e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 9 5 9 4 6 7 5 15 16 17 18 19 20 21 22 23 24 9 10 11 12 25 13 26 14 27 14 28 29 1.6929 1.4993 1.3876 1.4802 1.4777 1.4773 1.5381 1.1042 1.1168 1.1034 1.1028 1.1039 1.1194 1.1045 1.105 1.119 1.104 1.4918 1.422 1.4247 1.4095 1.095 1.4108 1.0954 1.4158 1.0953 1.4143 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 6 3 3 3 5 5 15 2 2 2 4 4 17 3 3 3 19 19 20 3 3 3 22 22 23 9 9 10 1 1 2 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 6 7 7 5 15 16 15 16 16 4 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 10 11 11 2 8 8 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 122.9672 113.3509 113.3107 112.0121 110.103 109.0107 113.067 108.0135 109.4546 107.0263 106.3524 110.0769 108.1606 112.6017 109.9299 109.5868 110.5753 112.966 109.5476 107.9384 107.5628 108.073 109.4396 113.5054 109.8439 107.8178 107.9113 108.1559 119.8811 121.0875 118.9317 117.9327 123.0876 118.8953 120.4797 118.6201 120.8969 120.4043 119.8539 119.6864 120.2266 119.733 120.0379 120.2101 119.6832 120.106 119.7299 120.1411 120.1272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 15 15 15 16 16 16 10 10 11 11 9 9 11 11 9 9 10 10 8 8 25 25 8 8 26 26 10 10 27 27 11 11 28 2 2 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 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 9 9 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 17 18 1 8 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 2 17 18 2 17 18 2 17 18 1 2 1 2 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 -131.2626 -9.0083 110.696 155.5491 -27.6885 -80.6403 161.0393 42.1356 150.2691 31.9486 -86.955 54.7623 -66.3274 173.1415 -175.4875 63.4229 -57.1082 -173.5418 65.9707 -55.2414 56.6871 -63.8004 174.9875 -176.6312 62.7276 -59.7655 -57.6991 -178.3402 59.1667 58.4948 -62.1464 175.3605 -39.4455 143.9688 136.8835 -39.7022 177.3387 -2.0085 0.9307 -178.4165 -176.1033 1.1828 0.2599 177.546 -1.1909 179.386 178.1414 -1.2817 -1.1943 178.5076 -178.4849 1.217 0.2512 -179.2509 179.6725 0.1705 0.9385 -179.5594 -178.7621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:6,7,14,12,13,10,11,4,5,8,9,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:29S1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;;s1s2s8;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.596017 0.000000 6.281555 3.685936 0.000000 4.948200 2.391950 1.462602 0.000000 3.946887 1.421560 2.453689 1.520391 0.000000 6.649471 4.146744 1.462432 2.402587 2.854769 0.000000 7.338055 4.794648 1.462441 2.402716 3.755136 2.402649 0.000000 2.772123 2.426365 5.182895 4.322829 2.824364 5.215061 6.558422 0.000000 1.667655 1.362731 4.881384 3.700628 2.444166 5.161976 6.090399 1.465323 0.000000 3.595096 3.273142 5.588950 4.900954 3.442772 5.248170 6.988236 1.389399 2.467945 0.000000 3.593220 3.271710 5.584885 4.888058 3.441404 5.764400 6.970849 1.389226 2.466929 2.416093 0.000000 4.847671 4.522615 6.326495 5.888374 4.434163 5.828293 7.769777 2.406472 3.746996 1.395102 2.789895 0.000000 4.846223 4.521435 6.322716 5.877464 4.432928 6.296946 7.753952 2.406282 3.746224 2.789853 1.394988 2.415986 0.000000 5.364757 5.031924 6.663152 6.319643 4.854139 6.326613 8.125084 2.778778 4.244101 2.416314 2.416257 1.394954 1.394927 0.000000 4.976508 2.624812 2.109911 1.097814 2.138595 3.360718 2.651816 4.709612 3.924654 5.526511 5.101798 6.549358 6.195004 6.842093 0.000000 4.958180 2.609814 2.129935 1.098452 2.154065 2.714952 2.667471 4.735957 3.924914 5.164759 5.534181 6.266167 6.573799 6.894725 1.754193 0.000000 4.264875 2.030603 2.741719 2.172828 1.092911 2.541027 4.099110 2.755327 2.713836 2.905014 3.581084 3.815611 4.352280 4.451100 3.062268 2.522122 0.000000 4.308509 2.069191 2.709992 2.154663 1.095809 3.232675 4.060253 2.769205 2.749951 3.575573 2.918284 4.334300 3.810066 4.433265 2.471006 3.061488 1.791676 0.000000 6.337543 3.967550 2.128916 2.791344 2.636772 1.094397 3.355456 4.523303 4.750315 4.444631 5.005736 4.863355 5.380781 5.315435 3.761624 3.262698 2.083392 2.831866 0.000000 6.541428 4.170499 2.138299 2.620723 3.116288 1.096077 2.790204 5.386856 5.187885 5.278073 6.165440 5.980351 6.776169 6.693031 3.656869 2.472244 2.644412 3.789860 1.788503 0.000000 7.737454 5.226739 2.110875 3.355563 3.900074 1.097186 2.567098 6.185339 6.227042 6.152982 6.635715 6.577732 7.031169 7.004213 4.197377 3.663977 3.582451 4.132939 1.734811 1.768452 0.000000 8.306280 5.728172 2.113835 3.361981 4.562244 2.669858 1.095681 7.285474 6.972699 7.637410 7.606496 8.274806 8.246091 8.562138 3.644220 3.692621 4.789885 4.726645 3.590169 3.201772 2.363060 0.000000 7.436620 4.987926 2.133449 2.703979 4.114102 2.689039 1.096197 6.903970 6.309602 7.230467 7.500973 8.102866 8.344944 8.622013 3.058413 2.501700 4.340093 4.659330 3.747388 2.630590 2.893044 1.777396 0.000000 7.377744 4.933724 2.113269 2.653595 4.062360 3.362132 1.095731 6.840707 6.249650 7.459485 7.144918 8.300988 8.019318 8.558185 2.428085 3.004488 4.647240 4.255919 4.204386 3.779650 3.593596 1.756095 1.777199 0.000000 3.620199 3.346440 5.663986 4.918225 3.615234 5.200489 6.978658 2.160219 2.695443 1.086601 3.404800 2.148358 3.876409 3.396918 5.637578 4.950399 2.929220 4.044928 4.513997 5.004376 6.128098 7.668951 7.055842 7.520275 0.000000 3.617188 3.344154 5.656853 4.895366 3.613026 6.097994 6.947591 2.160262 2.694071 3.405000 1.086717 3.876563 2.148194 3.396857 4.871518 5.617616 4.050023 2.957784 5.462090 6.569397 6.968857 7.613938 7.542776 6.954171 4.309650 0.000000 5.642048 5.334451 6.903947 6.562961 5.187527 6.201490 8.315842 3.391640 4.620090 2.154231 3.875899 1.086005 3.400147 2.154092 7.325486 6.843284 4.408999 5.195092 5.225653 6.252276 6.867890 8.763675 8.573902 8.947456 2.471529 4.962563 0.000000 5.639887 5.332708 6.897796 6.545566 5.185670 6.968876 8.289543 3.391423 4.619016 3.875849 2.154120 3.400107 1.085996 2.154005 6.755081 7.338682 5.218780 4.404023 6.060922 7.559551 7.625151 8.715409 8.977401 8.478285 4.962400 2.471225 4.296989 0.000000 6.420661 6.091993 7.446130 7.241450 5.818073 7.016701 8.899487 3.864878 5.330200 3.400590 3.400480 2.154273 2.154204 1.086100 7.786976 7.845107 5.365118 5.341694 5.957702 7.426835 7.581116 9.241742 9.431740 9.368674 4.292241 4.292052 2.481081 2.480894 0.000000 0.7828865 0.3440371 0.2672547 -9.92979 -9.92524 -9.91808 -9.91760 -9.91620 -9.91584 -9.91464 -9.91345 -9.91210 -7.64839 -5.67096 -5.66684 -5.65798 -1.01546 -0.85971 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1.02107 1.02652 1.04744 1.05766 1.06370 1.09828 1.11789 1.12710 1.14860 1.15295 1.15933 1.19564 1.23151 1.25657 1.28753 1.31380 1.36254 1.49880 1.52777 1.74671 5.13023 5.15473 5.20087 7.44457 22.29852 22.48660 22.51348 22.54546 22.55532 22.56824 22.59098 22.63772 22.65436 22.66691 22.78922 31.51945 41.51341 191.68790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.04567 -18.81632 -13.99943 -10.00612 -9.95756 -9.92979 -9.92524 -9.91808 -9.91760 -9.91620 -9.91584 -9.91464 -9.91345 -9.91210 -7.64839 -5.67096 -5.66684 -5.65798 -1.01546 -0.85971 -0.80731 -0.74997 -0.70402 -0.69593 -0.67118 -0.64967 -0.60610 -0.58158 -0.56684 -0.53500 -0.52397 -0.49888 -0.46128 -0.44707 -0.43137 -0.42861 -0.41894 -0.41095 -0.40473 -0.39144 -0.37887 -0.35823 -0.35571 -0.34280 -0.33672 -0.33209 -0.32967 -0.32110 -0.31883 -0.30506 -0.28152 -0.24662 -0.24360 -0.22032 -0.17961 -0.17356 -0.08278 -0.05214 -0.04938 0.04757 0.06881 0.08268 0.08920 0.09383 0.10257 0.11372 0.12383 0.12564 0.13417 0.13848 0.14164 0.14439 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4.759281 2.431553 1.480164 0.000000 4.027854 1.499321 2.474235 1.538150 0.000000 6.611438 4.473140 1.477722 2.471526 3.165642 0.000000 7.193928 4.840285 1.477258 2.470570 3.749149 2.449964 0.000000 2.801589 2.480202 5.300017 4.331693 2.988344 5.456337 6.670412 0.000000 1.692910 1.387584 4.870317 3.608649 2.537228 5.297936 6.069279 1.491813 0.000000 3.254702 3.695884 6.242063 5.341050 4.155132 6.113987 7.643923 1.421958 2.522130 0.000000 3.994945 3.013586 5.327669 4.613367 3.092799 5.554870 6.711821 1.424675 2.539692 2.451881 0.000000 4.613272 4.886755 7.053864 6.360502 5.099675 6.762286 8.510759 2.458003 3.818726 1.409471 2.826354 0.000000 5.157268 4.399338 6.278515 5.778061 4.292597 6.283358 7.703210 2.460618 3.831043 2.826731 1.410832 2.447563 0.000000 5.415952 5.175420 7.075665 6.554585 5.161979 6.844868 8.543142 2.843596 4.334167 2.449550 2.449187 1.415803 1.414259 0.000000 4.894567 2.618376 2.115408 1.104205 2.153050 3.390113 2.530755 4.900966 3.949307 6.025028 5.154595 7.122644 6.415615 7.297052 0.000000 4.456162 2.652264 2.175618 1.116751 2.181113 2.663839 3.001603 4.393580 3.566489 5.181499 4.985566 6.289843 6.143498 6.714861 1.785650 0.000000 4.232237 2.145073 2.788870 2.210885 1.103422 2.943448 4.231395 2.589391 2.641908 3.530154 2.696579 4.313940 3.680897 4.382138 3.096100 2.567586 0.000000 4.700171 2.120121 2.725013 2.176827 1.102826 3.614608 3.871314 3.447512 3.172666 4.741637 3.097968 5.530998 4.221785 5.321481 2.479720 3.096102 1.802678 0.000000 6.154167 4.145870 2.132769 2.703350 2.849621 1.103862 3.408657 4.654782 4.745808 5.208875 4.723955 5.743410 5.330388 5.804096 3.761910 2.865656 2.268255 3.355680 0.000000 6.690399 4.846286 2.174333 2.835534 3.762937 1.119443 2.786921 5.866070 5.582831 6.370351 6.202371 7.099795 6.970329 7.381750 3.708269 2.585424 3.545945 4.418256 1.798012 0.000000 7.669952 5.447842 2.120351 3.415115 4.051255 1.104535 2.678710 6.332717 6.292709 6.977943 6.260652 7.484609 6.844509 7.427791 4.216732 3.726604 3.801621 4.288001 1.781665 1.800090 0.000000 8.173409 5.751581 2.118960 3.414272 4.518902 2.673816 1.105040 7.396268 6.949654 8.339722 7.299569 9.082105 8.157967 9.004641 3.570022 3.971276 4.859251 4.506978 3.669347 3.108691 2.425282 0.000000 7.317827 5.218768 2.180124 2.839224 4.310480 2.797501 1.118969 7.104925 6.383383 7.971742 7.345471 8.918413 8.381394 9.110122 2.868726 2.966463 4.761331 4.651294 3.820819 2.670999 3.124433 1.797199 0.000000 7.191266 4.798349 2.123312 2.694308 3.875878 3.402671 1.104032 6.857536 6.132197 7.965120 6.835473 8.891486 7.912070 8.873463 2.303985 3.392161 4.588249 3.805532 4.236763 3.808906 3.667558 1.786172 1.800243 0.000000 2.921958 3.957775 6.570523 5.564036 4.593602 6.406348 7.903291 2.170846 2.710410 1.094981 3.438219 2.184168 3.921352 3.447232 6.218881 5.192386 4.047348 5.343195 5.577618 6.479085 7.343597 8.668736 8.084206 8.251590 0.000000 4.261890 2.777594 4.969984 4.286759 2.763588 5.453921 6.252449 2.187058 2.759836 3.446424 1.095380 3.921364 2.172793 3.438962 4.659184 4.867995 2.708582 2.425629 4.773740 6.207359 6.113785 6.831901 6.981077 6.229682 4.343742 0.000000 5.256542 5.822205 7.893514 7.221996 6.054582 7.467053 9.343834 3.447839 4.692638 2.172040 3.921693 1.095342 3.441078 2.181018 8.022900 7.037668 5.223437 6.558316 6.433653 7.700197 8.173274 9.902581 9.680303 9.790490 2.515098 5.016689 0.000000 6.085146 5.085534 6.637300 6.298328 4.820395 6.693110 8.010895 3.450403 4.709086 3.921961 2.172775 3.441764 1.095400 2.180406 6.886044 6.809719 4.283897 4.512916 5.778735 7.497219 7.118640 8.361353 8.794423 8.168363 5.016397 2.495851 4.348653 0.000000 6.474392 6.249401 7.929200 7.524559 6.148133 7.601101 9.397217 3.939152 5.429555 3.441855 3.441707 2.182305 2.180764 1.095559 8.296954 7.704282 5.324213 6.243249 6.531393 8.159080 8.082510 9.777407 9.993372 9.762162 4.354038 4.342729 2.514217 2.513626 0.000000 0.7992462 0.3188880 0.2539366 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= 174 174 175 175 175 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 6340 LenP2D= 20633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.06D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -955.109549560590 -954.855520234645 0.254029325945 -955.161509822698 -0.305989588053 -955.292009531144 -0.130499708446 -955.273574924176 0.018434606968 -955.320192610859 -0.046617686683 -955.322936884917 -0.002744274058 -955.322993918545 -0.000057033628 -955.323023287138 -0.000029368593 -955.323025161570 -0.000001874432 -955.323077626847 -0.000052465277 -955.323077864737 -0.000000237890 -955.323077679715 0.000000185022 -955.323077948589 -0.000000268874 -955.323077983091 -0.000000034502 -955.323077983432 -0.000000000342 -955.323077983534 -0.000000000102 -955.323077983536 -0.000000000002 -955.323077984 18 9.523721470931e+02 -4.155334079383e+03 1.291510624686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.98330746e-01 -1.82608195e+00 -1.42940652e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008876083 0.011400222 -0.001479524 -0.006549189 0.034424710 -0.000046616 0.001904957 -0.004277691 0.004747123 0.005859162 0.006346588 0.008193843 -0.006146153 -0.024061496 0.001765795 -0.001373842 -0.017086501 0.003116376 -0.003645351 -0.002640440 0.010278575 -0.006557343 0.011810470 -0.000882685 -0.002368944 0.013288207 -0.000883439 0.000860604 -0.006757203 -0.016990097 0.002334790 -0.003547592 0.018090883 0.002381070 -0.005124895 -0.009574681 0.003241420 -0.003203706 0.010080483 0.007384445 -0.011629261 0.000739433 -0.001757217 0.001393593 0.005309366 -0.002059745 0.006592409 -0.013011073 0.000388412 -0.008646820 -0.003184157 0.000908749 -0.006708207 0.004119022 0.006441534 0.000320602 -0.000259812 -0.000295707 0.005934222 -0.013626749 -0.005406761 -0.002412651 0.001260163 -0.001545279 -0.005666943 -0.000398734 -0.006863637 0.006584562 -0.011246980 0.000195181 0.004774635 0.004091096 -0.001879164 0.004184426 -0.004450871 -0.001630391 0.004810497 0.003610510 0.001622404 -0.002876092 -0.005583110 0.002002122 -0.001823135 0.005850499 0.003677791 -0.005402512 0.000365361 0.034424710 0.007843333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.339036695921 -955.339058974741 -0.000022278821 -955.339058960564 0.000000014177 -955.339059071597 -0.000000111032 -955.339059210112 -0.000000138515 -955.339059224556 -0.000000014444 -955.339059225310 -0.000000000754 -955.339059225394 -0.000000000084 -955.339059225394 0.000000000000 -955.339059225 9 9.514293482163e+02 -4.119353154900e+03 1.274244855701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|29 H 1S|2S 0.74105 1.22734 0.97784 1.00869 1.07162 0.89306 1.80698 1.79459 1.79407 0.21006 0.21234 0.21280 0.80229 0.63919 0.62460 0.86343 0.46955 0.62438 1.13239 0.85932 0.94936 0.89409 1.06458 1.13898 1.21114 0.23575 0.30919 0.39268 1.15936 0.83101 0.82976 0.71676 0.92464 0.94170 1.14956 0.10339 0.10936 0.32859 1.17434 0.81417 0.73340 0.63674 0.84365 0.84958 0.93941 0.04435 0.09817 0.23515 1.17448 0.81404 0.75373 0.61942 0.84479 0.75577 0.96565 0.05365 0.09860 0.19613 1.17430 0.81435 0.73445 0.68894 0.94517 0.86323 0.86578 0.21827 0.14833 0.15998 1.17431 0.81436 0.73501 0.68486 0.79781 0.93943 0.93418 0.09466 0.22682 0.21228 1.17438 0.81400 0.75591 0.40324 0.84430 0.84745 0.90747 0.08619 -0.03762 -0.17539 1.17466 0.81385 0.77794 0.62948 0.77870 0.94159 0.74483 0.14139 0.10192 0.21783 1.17443 0.81401 0.75743 0.55537 0.81239 0.86655 0.91877 0.14009 0.12660 0.18156 1.17439 0.81403 0.75433 0.54185 0.84665 0.85175 0.90972 0.14244 0.12202 0.13740 1.17442 0.81416 0.75659 0.52211 0.83637 0.85622 0.91303 0.17702 0.07701 0.09020 1.17441 0.81415 0.75527 0.52791 0.82939 0.85807 0.91893 0.10581 0.14031 0.12008 1.17444 0.81416 0.75838 0.53296 0.83410 0.86778 0.89357 0.18335 0.17450 -0.00643 0.51357 0.25409 0.51009 0.28386 0.51461 0.25538 0.51371 0.25763 0.51532 0.26425 0.50827 0.29640 0.51291 0.25956 0.51293 0.26382 0.50929 0.29667 0.51370 0.25604 0.51081 0.22534 0.51576 0.23944 0.51499 0.25147 0.51532 0.25015 0.51518 0.25003 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.026117 -0.187482 -0.094139 -0.368962 -0.276256 -0.612789 -0.613711 0.380069 -0.322192 -0.347190 -0.294589 -0.217116 -0.244324 -0.226800 0.232336 0.206046 0.230005 0.228655 0.220437 0.195333 0.227525 0.223243 0.194031 0.230256 0.263842 0.244800 0.233538 0.234529 0.234789 0.00000 -5.34421534e-01 -1.89164604e+00 1.64837854e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3584 -4.8081 0.4190 5.0138 -80.0665 -102.1046 -87.6831 -7.9216 0.4173 2.7696 9.8849 -12.1532 2.2683 -7.9216 0.4173 2.7696 -25.8633 -92.9981 40.5426 3.1093 -46.5249 2.2862 15.3187 -19.5336 23.5795 -3.3820 -3848.0296 -1515.1275 -470.3659 -133.9045 74.1322 -79.8640 127.1048 120.4862 105.9775 -853.3770 -733.9343 -323.9634 61.1734 60.4805 -41.2729 0 -955.3390592 7.266E-9 1.026E-5 7.3491731,-9.0355999,1.6864268,-5.8895089,0.3102749,2.0590948 C01 [X(C11H15N1O1S1)] -0.5344215 -1.891646 0.1648379 @ 0.000001635 -0.000012470 -0.000006490 0.000014007 -0.000002207 0.000010269 -0.000026892 -0.000015640 -0.000014550 0.000015608 0.000018069 0.000007716 -0.000010053 0.000008349 -0.000014393 0.000005068 0.000001428 0.000011683 0.000025045 -0.000002998 0.000012066 0.000022610 -0.000031667 -0.000000480 -0.000037043 0.000045168 -0.000001995 -0.000008073 0.000001177 0.000000502 -0.000003783 0.000004961 0.000001195 0.000002100 -0.000002695 0.000001864 0.000001985 0.000000345 -0.000002488 -0.000000766 -0.000000827 -0.000002523 -0.000005290 -0.000002067 -0.000000957 -0.000000099 -0.000004997 -0.000004630 0.000003277 -0.000005508 -0.000002761 0.000007087 -0.000006992 0.000004475 0.000004876 -0.000000540 0.000002545 -0.000000917 -0.000001174 -0.000001661 -0.000002323 -0.000000588 0.000004164 -0.000001346 -0.000000507 0.000001349 -0.000006624 0.000002299 -0.000000333 -0.000002007 0.000002697 0.000004253 -0.000000049 -0.000000456 -0.000004766 0.000000043 0.000004110 -0.000001087 0.000000392 0.000001160 -0.000003243 0.000000648 0.000002230 0.000001494 0.000000883 -0.000000659 -0.000001221 194.18879999999996 AuxInfo=1/0/N:6,7,14,12,13,10,11,4,5,8,9,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:29S1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;;s1s2s8;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000028187 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.18879999999996 0 1 AuxInfo=1/0/N:6,7,14,12,13,10,11,4,5,8,9,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:29S1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;;s1s2s8;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31838.inp" -scrdir="/scratch/" chk=000028187-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 000028187 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000047 0.098119 0.031905 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.113411e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.3398955309 178 408 178 56 56 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:6,7,14,12,13,10,11,4,5,8,9,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:29S1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;;s1s2s8;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.644255 0.000000 6.160129 3.753725 0.000000 4.759281 2.431553 1.480163 0.000000 4.027853 1.499321 2.474235 1.538150 0.000000 6.611437 4.473140 1.477722 2.471527 3.165643 0.000000 7.193927 4.840285 1.477259 2.470570 3.749150 2.449964 0.000000 2.801589 2.480202 5.300017 4.331694 2.988344 5.456337 6.670413 0.000000 1.692910 1.387583 4.870317 3.608649 2.537227 5.297936 6.069279 1.491813 0.000000 3.254702 3.695884 6.242063 5.341050 4.155132 6.113988 7.643923 1.421958 2.522131 0.000000 3.994946 3.013586 5.327669 4.613368 3.092799 5.554870 6.711821 1.424676 2.539693 2.451882 0.000000 4.613272 4.886755 7.053863 6.360503 5.099674 6.762286 8.510759 2.458003 3.818726 1.409471 2.826354 0.000000 5.157267 4.399337 6.278514 5.778061 4.292596 6.283358 7.703210 2.460618 3.831042 2.826731 1.410832 2.447564 0.000000 5.415952 5.175420 7.075665 6.554585 5.161979 6.844868 8.543142 2.843596 4.334168 2.449550 2.449187 1.415804 1.414259 0.000000 4.894567 2.618376 2.115407 1.104205 2.153050 3.390113 2.530755 4.900967 3.949307 6.025028 5.154596 7.122644 6.415615 7.297052 0.000000 4.456161 2.652264 2.175618 1.116751 2.181113 2.663839 3.001602 4.393581 3.566489 5.181500 4.985567 6.289843 6.143498 6.714861 1.785650 0.000000 4.232237 2.145073 2.788870 2.210885 1.103422 2.943448 4.231395 2.589392 2.641908 3.530155 2.696580 4.313940 3.680897 4.382138 3.096100 2.567586 0.000000 4.700170 2.120122 2.725012 2.176827 1.102827 3.614608 3.871315 3.447513 3.172666 4.741637 3.097969 5.530998 4.221785 5.321481 2.479720 3.096102 1.802679 0.000000 6.154166 4.145870 2.132769 2.703350 2.849621 1.103862 3.408657 4.654782 4.745807 5.208875 4.723955 5.743409 5.330387 5.804096 3.761910 2.865656 2.268254 3.355680 0.000000 6.690399 4.846286 2.174333 2.835534 3.762937 1.119442 2.786921 5.866070 5.582831 6.370351 6.202372 7.099794 6.970328 7.381749 3.708269 2.585424 3.545945 4.418255 1.798012 0.000000 7.669952 5.447843 2.120352 3.415116 4.051256 1.104535 2.678711 6.332718 6.292710 6.977944 6.260653 7.484609 6.844510 7.427791 4.216732 3.726605 3.801622 4.288002 1.781666 1.800090 0.000000 8.173409 5.751582 2.118960 3.414272 4.518903 2.673816 1.105041 7.396269 6.949654 8.339722 7.299569 9.082105 8.157966 9.004641 3.570023 3.971276 4.859251 4.506978 3.669347 3.108691 2.425282 0.000000 7.317827 5.218768 2.180124 2.839224 4.310480 2.797501 1.118968 7.104925 6.383383 7.971743 7.345471 8.918412 8.381394 9.110121 2.868726 2.966463 4.761330 4.651294 3.820819 2.670999 3.124433 1.797199 0.000000 7.191266 4.798349 2.123311 2.694308 3.875878 3.402671 1.104032 6.857536 6.132197 7.965120 6.835473 8.891486 7.912069 8.873462 2.303984 3.392160 4.588248 3.805531 4.236763 3.808905 3.667558 1.786172 1.800242 0.000000 2.921958 3.957775 6.570522 5.564036 4.593601 6.406348 7.903291 2.170845 2.710410 1.094981 3.438219 2.184168 3.921352 3.447233 6.218881 5.192386 4.047348 5.343194 5.577617 6.479084 7.343597 8.668735 8.084205 8.251589 0.000000 4.261890 2.777593 4.969983 4.286759 2.763587 5.453921 6.252449 2.187058 2.759836 3.446424 1.095380 3.921364 2.172793 3.438962 4.659184 4.867995 2.708582 2.425628 4.773739 6.207358 6.113785 6.831900 6.981076 6.229682 4.343742 0.000000 5.256542 5.822204 7.893514 7.221996 6.054581 7.467053 9.343834 3.447839 4.692638 2.172040 3.921692 1.095342 3.441078 2.181018 8.022900 7.037669 5.223437 6.558316 6.433652 7.700197 8.173274 9.902581 9.680303 9.790490 2.515098 5.016689 0.000000 6.085145 5.085534 6.637299 6.298328 4.820394 6.693109 8.010895 3.450403 4.709086 3.921960 2.172774 3.441764 1.095399 2.180405 6.886044 6.809719 4.283897 4.512916 5.778734 7.497218 7.118640 8.361353 8.794422 8.168363 5.016396 2.495851 4.348653 0.000000 6.474391 6.249401 7.929199 7.524559 6.148132 7.601101 9.397217 3.939152 5.429554 3.441854 3.441706 2.182305 2.180764 1.095558 8.296953 7.704281 5.324212 6.243249 6.531392 8.159079 8.082510 9.777407 9.993371 9.762162 4.354037 4.342729 2.514216 2.513626 0.000000 C11H15NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:6,7,14,12,13,10,11,4,5,8,9,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:29S1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;;s1s2s8;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7992462 0.3188880 0.2539366 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= 7021 NPrTT= 34791 LenC2= 6340 LenP2D= 20633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.06D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -955.141273785554 -954.810048046500 0.331225739054 -955.139453876869 -0.329405830368 -955.219591546993 -0.080137670125 -955.306343990213 -0.086752443220 -955.334796155794 -0.028452165581 -955.338857601663 -0.004061445869 -955.338976508161 -0.000118906498 -955.339048087645 -0.000071579484 -955.339049637808 -0.000001550163 -955.339031280071 0.000018357737 -955.339031603401 -0.000000323330 -955.339031765758 -0.000000162357 -955.339031915860 -0.000000150101 -955.339031938451 -0.000000022592 -955.339031938847 -0.000000000396 -955.339031938898 -0.000000000050 -955.339031938926 -0.000000000028 -955.339031938936 -0.000000000010 -955.339031939 19 9.514295618657e+02 -4.119353515521e+03 1.274245026185e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890374. IVT= 116448 IEndB= 116448 NGot= 4160749568 MDV= 4033726775 LenX= 4033726775 LenY= 4033694650 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749096 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782534. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.59D-15 1.11D-09 XBig12= 5.15D+02 1.56D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 1.09D+02 2.26D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 6.65D-01 8.41D-02. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 3.18D-04 2.25D-03. 53 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 5.39D-08 1.81D-05. 4 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 2.77D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 6.77D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 408 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.151 12.383 173.411 -19.406 13.315 112.247 249.143 11.375 378.155 -60.019 55.312 218.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT975.900S 2017-04-29T20:46:30.000+02:00 -88.04567 -18.81081 -13.99963 -10.00759 -9.96069 -9.93773 -9.92921 -9.92593 -9.92417 -9.92296 -9.92197 -9.92115 -9.91808 -9.91693 -7.64764 -5.67040 -5.66605 -5.65734 -0.98311 -0.84424 -0.79567 -0.73548 -0.69648 -0.69162 -0.66463 -0.64356 -0.59897 -0.57705 -0.56089 -0.53016 -0.51369 -0.48676 -0.44908 -0.44480 -0.42418 -0.42062 -0.41319 -0.40537 -0.39981 -0.38850 -0.36559 -0.35809 -0.35040 -0.34472 -0.33608 -0.33094 -0.32959 -0.32372 -0.31183 -0.30675 -0.27717 -0.24752 -0.24271 -0.21577 -0.17988 -0.16970 -0.10079 -0.05273 -0.03408 0.02994 0.07062 0.07399 0.08189 0.09435 0.09858 0.10582 0.11314 0.11912 0.12676 0.12798 0.13122 0.13787 0.14975 0.15466 0.16602 0.17180 0.17670 0.18860 0.19284 0.19880 0.20460 0.20720 0.21201 0.22243 0.23820 0.24114 0.25024 0.25662 0.27255 0.27567 0.28394 0.29862 0.31337 0.32187 0.32884 0.33690 0.33929 0.34032 0.35564 0.35783 0.36160 0.36536 0.37420 0.37787 0.38286 0.39696 0.40434 0.40785 0.43117 0.43886 0.44387 0.44933 0.45802 0.48371 0.49828 0.52269 0.56589 0.58061 0.59029 0.60124 0.60962 0.62563 0.63566 0.64484 0.65348 0.69995 0.71747 0.73205 0.76608 0.77044 0.84369 0.85814 0.87181 0.89374 0.89711 0.91625 0.93023 0.94739 0.95581 0.97693 1.00457 1.01334 1.02397 1.05074 1.07097 1.08031 1.10316 1.11791 1.11919 1.14295 1.15708 1.20443 1.21191 1.23992 1.26488 1.31544 1.36152 1.46341 1.47712 1.68227 5.13237 5.17036 5.19745 7.43472 22.27709 22.47992 22.48564 22.53696 22.54363 22.55917 22.58477 22.62977 22.63304 22.66117 22.75746 31.50607 41.50611 191.67440 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.026011 -0.187583 -0.094084 -0.368896 -0.276047 -0.612956 -0.613723 0.379993 -0.322031 -0.347259 -0.294477 -0.217181 -0.244329 -0.226744 0.232300 0.206010 0.229961 0.228593 0.220463 0.195349 0.227550 0.223252 0.194043 0.230247 0.263888 0.244792 0.233561 0.234541 0.234758 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O N C C C C C C C C C C C 0.026011 -0.187583 -0.094084 0.069414 0.182506 0.030405 0.033820 0.379993 -0.322031 -0.083371 -0.049686 0.016380 -0.009789 0.008015 0.00000 6.30262895e-01 -1.85207860e+00 2.53362449e-01 1.62150789e+02 1.23828320e+01 1.73410796e+02 -1.94057648e+01 1.33148663e+01 1.12247189e+02 -5.9440 -1.8696 -0.0027 0.0008 0.0016 7.8722 24.0829 26.1349 38.0623 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9358 26.0755 38.0486 64.2666 85.6894 104.7716 175.1207 179.4936 202.3711 213.4982 242.3490 258.5598 309.7244 347.8314 387.1841 403.1378 425.1010 452.6694 496.0921 525.8446 604.2899 619.5191 691.4724 698.9660 775.1393 804.6279 819.0113 854.0783 873.2283 933.6179 980.3078 984.1432 987.6424 1000.0726 1028.8929 1034.3874 1036.7293 1063.0964 1075.0175 1079.5583 1091.5123 1134.0895 1144.3409 1171.7613 1174.3221 1190.4016 1243.8334 1268.1483 1269.7086 1293.0292 1314.3466 1321.5531 1376.6394 1378.7535 1421.3101 1432.1120 1443.1350 1459.3104 1463.9165 1469.7211 1474.9093 1475.7744 1479.6958 1487.4602 1579.2254 1602.7362 2859.6390 2868.9992 2897.9188 3021.7363 3022.2284 3027.7228 3054.9407 3079.8567 3084.0203 3104.8813 3130.0508 3138.2877 3149.6308 3158.4219 3170.4295 3.2388 3.1274 6.5940 3.7244 2.2064 4.1503 3.0429 3.6366 1.7042 1.5042 1.7241 3.0577 4.8880 2.7731 3.1274 2.8672 2.6124 3.4201 5.6333 5.6678 5.9085 6.0111 6.1191 1.7800 1.8678 1.3186 3.2611 1.2482 7.4848 1.4122 1.4173 5.5024 5.8873 1.3337 2.2106 1.9139 1.6285 1.7106 2.0448 2.1050 1.4108 1.6342 2.4371 1.8033 1.0605 1.1148 1.8346 4.2231 2.5568 1.2025 1.3676 1.3475 1.4122 6.2960 1.1402 2.2696 1.1542 1.0715 1.0708 1.0612 2.1678 1.0561 1.0887 1.0541 5.8249 6.0066 1.0562 1.0571 1.0692 1.0624 1.0696 1.0711 1.0904 1.1011 1.1007 1.1093 1.0850 1.0879 1.0925 1.0965 1.1016 0.0011 0.0013 0.0056 0.0091 0.0095 0.0268 0.0550 0.0690 0.0411 0.0404 0.0597 0.1204 0.2763 0.1977 0.2762 0.2745 0.2781 0.4129 0.8168 0.9234 1.2712 1.3593 1.7238 0.5124 0.6612 0.5030 1.2888 0.5364 3.3627 0.7252 0.8025 3.1399 3.3835 0.7859 1.3788 1.2065 1.0312 1.1391 1.3923 1.4454 0.9903 1.2384 1.8804 1.4588 0.8617 0.9308 1.6723 4.0015 2.4286 1.1845 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