Gaussian 09 GINC-KIMIK2132 CBGUSER 000074386 EM64L-G09RevD.01 6-Jun-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 302.11616099999986 0 1 AuxInfo=1/0/N:8,9,14,15,12,13,10,7,16,11,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.4,15.1/rA:29ClClSS1P4OCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s5;s6;s7;s7;s1s5;s3;s11;s11;s12;s13;s2s14s15;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27606.inp" -scrdir="/scratch/" chk=000074386.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 000074386 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 35 35 32 32 31 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 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 3 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 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 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 10 16 5 11 5 6 10 7 8 9 17 18 19 20 21 22 23 24 25 12 13 14 26 15 27 16 28 16 29 1.771 1.7208 2.1327 1.7819 1.9626 1.6338 1.8133 1.4169 1.5211 1.5211 1.0949 1.0972 1.0918 1.0934 1.094 1.0953 1.0956 1.0914 1.0931 1.3949 1.3951 1.3949 1.0872 1.3948 1.0872 1.395 1.087 1.395 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 4 4 6 5 6 6 6 8 8 9 7 7 7 18 18 19 7 7 7 21 21 22 1 1 1 5 5 24 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 2 2 14 3 5 5 5 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 4 6 10 6 10 10 7 8 9 17 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 24 25 24 25 25 12 13 13 14 26 26 15 27 27 16 28 28 16 29 29 14 15 15 97.6488 118.7838 105.2569 104.1632 113.1118 113.2954 100.1979 121.6952 109.2128 109.2279 109.1749 111.874 109.5235 107.7836 109.5906 111.645 112.2529 104.6981 106.654 111.5836 111.4952 110.3416 110.8462 108.6105 108.7348 106.6608 110.0062 106.9935 107.9507 111.4295 110.8858 109.4379 120.0085 120.0147 119.9767 120.0129 121.1136 118.8724 120.0184 121.0783 118.9028 120.0015 119.2027 120.7957 119.9912 119.2032 120.8056 120.0041 119.9966 119.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 11 11 11 5 5 3 4 10 3 3 3 4 4 4 6 6 6 5 5 5 6 6 6 9 9 9 17 17 17 6 6 6 8 8 8 17 17 17 3 3 13 13 3 3 12 12 11 11 26 26 11 11 27 27 12 12 28 28 13 13 29 29 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 11 11 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 6 10 12 13 7 7 7 1 24 25 1 24 25 1 24 25 8 9 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 2 15 2 15 2 14 2 14 67.1567 -164.9584 -60.001 89.9981 -89.9845 -72.1369 59.0912 179.999 -169.2965 72.2116 -49.9567 60.2119 -58.28 179.5517 -60.5641 -179.0559 58.7757 60.0021 -177.3552 -59.7256 166.7975 -77.6726 48.4834 45.7523 161.2821 -72.5618 -73.6901 41.8398 167.9958 178.4592 57.6752 -60.253 -60.5042 178.7118 60.7835 59.9575 -60.8265 -178.7547 -179.9813 0.4002 0.0013 -179.6172 179.9862 -0.2747 0.0035 179.7427 -0.0108 -179.9272 179.6162 -0.3002 0.0011 179.9429 -179.7437 0.1982 -179.9782 0.0155 -0.0632 179.9305 179.9831 -0.0107 0.0422 -179.9515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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= 10153 NPrTT= 47341 LenC2= 8545 LenP2D= 25166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.70D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00269 0.00447 0.00532 0.00641 0.01085 0.01234 0.01979 0.02148 0.02156 0.02156 0.02157 0.02158 0.02166 0.02230 0.02302 0.04129 0.05161 0.05547 0.05642 0.05695 0.05780 0.05985 0.06276 0.06552 0.07954 0.09741 0.12241 0.13082 0.14063 0.15527 0.15952 0.15986 0.15998 0.16001 0.16008 0.16023 0.16073 0.16126 0.16208 0.16374 0.16686 0.17947 0.19455 0.19873 0.20681 0.21971 0.22467 0.23035 0.23295 0.24874 0.24941 0.25050 0.26287 0.28474 0.28581 0.30382 0.30723 0.31718 0.34048 0.34200 0.34243 0.34326 0.34333 0.34443 0.34484 0.34663 0.34790 0.35140 0.35145 0.35159 0.35250 0.36587 0.41306 0.42387 0.42587 0.43838 0.46218 0.46520 0.46592 0.47898 RFO step: Lambda=-6.71383018D-09. 1 2 0.00085339 0.00000036 0.00000021 0.00000000 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 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.51702 3.44121 4.48114 3.46713 3.90028 3.28380 3.55055 2.84664 2.89933 2.89333 2.09565 2.08928 2.08612 2.08637 2.08871 2.08369 2.08621 2.07647 2.07713 2.67837 2.67707 2.66839 2.06864 2.66991 2.06598 2.66440 2.06663 2.66167 2.06624 1.74517 2.04561 1.75303 1.73304 2.07468 2.07785 1.71227 2.09782 1.91800 1.81883 1.87077 1.99017 1.92765 1.93192 1.91420 1.94660 1.92798 1.88695 1.89300 1.89383 1.91462 1.93194 1.92953 1.89706 1.89341 1.89649 1.97152 1.88231 1.88773 1.89495 1.87465 1.95402 2.08254 2.10200 2.09791 2.09755 2.09297 2.09263 2.09425 2.09616 2.09276 2.07115 2.10679 2.10524 2.07465 2.10366 2.10487 2.07525 2.07716 2.13078 0.66697 2.94109 -1.59495 1.86811 -1.31458 -1.79915 0.45635 2.71988 -3.11288 1.08340 -1.03279 0.92968 -1.15723 3.00977 -1.33174 2.86454 0.74835 1.43505 -2.70887 -0.66025 3.08524 -1.10811 0.99961 1.05084 3.14067 -1.03479 -1.13754 0.95229 3.06002 3.10353 1.01011 -1.09229 -1.08847 3.10130 0.99890 1.09765 -0.99577 -3.09817 3.09245 -0.04043 -0.00814 -3.14102 -3.10338 0.04425 -0.00325 -3.13880 0.01248 -3.13336 -3.13782 -0.00047 0.00990 -3.13336 -3.13772 0.00220 3.13746 -0.00574 0.00011 3.14009 3.13453 -0.00546 -0.00539 3.13781 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00003 0.00000 0.00036 -0.00002 -0.00001 -0.00009 0.00001 -0.00007 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00009 0.00007 -0.00010 0.00002 0.00008 0.00001 0.00002 -0.00006 0.00005 0.00004 -0.00003 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00022 -0.00019 -0.00019 0.00002 0.00008 0.00026 0.00021 0.00034 0.00019 0.00021 0.00017 0.00033 0.00036 0.00032 0.00025 0.00027 0.00023 0.00083 0.00079 0.00085 -0.00020 -0.00014 -0.00017 -0.00020 -0.00014 -0.00018 -0.00019 -0.00014 -0.00017 0.00011 0.00009 0.00009 0.00005 0.00003 0.00004 0.00004 0.00002 0.00002 0.00005 0.00004 -0.00001 -0.00002 -0.00007 -0.00004 -0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00007 -0.00002 -0.00004 -0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00005 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00004 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00017 -0.00019 -0.00017 0.00002 -0.00001 -0.00023 -0.00022 -0.00022 0.00005 0.00003 0.00005 0.00004 0.00002 0.00004 0.00004 0.00003 0.00005 0.00016 0.00016 0.00016 0.00010 0.00010 0.00011 0.00010 0.00010 0.00011 0.00010 0.00010 0.00011 -0.00004 -0.00004 -0.00003 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 0.00000 0.00001 0.00003 0.00004 0.00004 -0.00002 0.00001 -0.00006 -0.00005 -0.00001 -0.00006 -0.00003 -0.00003 -0.00001 0.00004 0.00006 -0.00002 0.00003 -0.00005 -0.00001 0.00005 0.00001 0.00003 -0.00001 0.00005 -0.00001 0.00043 -0.00004 -0.00005 -0.00013 -0.00002 -0.00008 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00007 0.00006 -0.00011 0.00000 0.00007 0.00004 0.00008 -0.00009 0.00007 0.00004 -0.00002 0.00001 0.00000 0.00003 0.00003 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00040 -0.00039 -0.00036 0.00004 0.00007 0.00002 -0.00001 0.00011 0.00023 0.00024 0.00023 0.00037 0.00038 0.00036 0.00029 0.00030 0.00028 0.00099 0.00095 0.00100 -0.00009 -0.00004 -0.00006 -0.00010 -0.00004 -0.00007 -0.00009 -0.00004 -0.00006 0.00007 0.00005 0.00006 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00005 0.00002 0.00002 -0.00003 -0.00006 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00001 3.51707 3.44120 4.48157 3.46709 3.90023 3.28368 3.55053 2.84656 2.89935 2.89335 2.09565 2.08929 2.08613 2.08638 2.08871 2.08369 2.08621 2.07646 2.07713 2.67839 2.67708 2.66839 2.06864 2.66991 2.06598 2.66441 2.06663 2.66168 2.06624 1.74511 2.04554 1.75309 1.73293 2.07469 2.07792 1.71231 2.09790 1.91791 1.81890 1.87081 1.99015 1.92766 1.93192 1.91423 1.94662 1.92792 1.88696 1.89299 1.89383 1.91462 1.93196 1.92954 1.89707 1.89341 1.89647 1.97151 1.88231 1.88772 1.89494 1.87466 1.95404 2.08255 2.10201 2.09789 2.09757 2.09296 2.09262 2.09426 2.09615 2.09275 2.07115 2.10678 2.10524 2.07465 2.10367 2.10486 2.07526 2.07716 2.13077 0.66658 2.94070 -1.59530 1.86815 -1.31451 -1.79913 0.45634 2.72000 -3.11265 1.08364 -1.03257 0.93005 -1.15685 3.01013 -1.33145 2.86484 0.74863 1.43604 -2.70792 -0.65925 3.08515 -1.10814 0.99955 1.05074 3.14063 -1.03486 -1.13763 0.95226 3.05996 3.10359 1.01016 -1.09222 -1.08848 3.10127 0.99889 1.09763 -0.99580 -3.09818 3.09250 -0.04038 -0.00812 -3.14100 -3.10341 0.04419 -0.00325 -3.13883 0.01245 -3.13337 -3.13785 -0.00049 0.00989 -3.13336 -3.13770 0.00224 3.13745 -0.00573 0.00008 3.14009 3.13456 -0.00545 -0.00538 3.13780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.003564 0.000853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.266406e-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 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 10 16 5 11 5 6 10 7 8 9 17 18 19 20 21 22 23 24 25 12 13 14 26 15 27 16 28 16 29 1.8611 1.821 2.3713 1.8347 2.0639 1.7377 1.8789 1.5064 1.5343 1.5311 1.109 1.1056 1.1039 1.1041 1.1053 1.1026 1.104 1.0988 1.0992 1.4173 1.4166 1.4121 1.0947 1.4129 1.0933 1.4099 1.0936 1.4085 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 3 4 4 6 5 6 6 6 8 8 9 7 7 7 18 18 19 7 7 7 21 21 22 1 1 1 5 5 24 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 2 2 14 3 5 5 5 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 4 6 10 6 10 10 7 8 9 17 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 24 25 24 25 25 12 13 13 14 26 26 15 27 27 16 28 28 16 29 29 14 15 15 99.9911 117.2046 100.441 99.2957 118.8707 119.0518 98.1058 120.1962 109.8932 104.2114 107.1871 114.0285 110.4461 110.6907 109.6755 111.5319 110.4654 108.1143 108.4609 108.5085 109.6996 110.6923 110.5541 108.6938 108.4845 108.6611 112.9596 107.8483 108.159 108.5727 107.4098 111.9571 119.3205 120.4358 120.2016 120.1809 119.9185 119.8987 119.9916 120.1012 119.9063 118.668 120.7102 120.6214 118.8686 120.5311 120.6003 118.9031 119.0124 122.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 11 11 11 5 5 3 4 10 3 3 3 4 4 4 6 6 6 5 5 5 6 6 6 9 9 9 17 17 17 6 6 6 8 8 8 17 17 17 3 3 13 13 3 3 12 12 11 11 26 26 11 11 27 27 12 12 28 28 13 13 29 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 11 11 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 6 10 12 13 7 7 7 1 24 25 1 24 25 1 24 25 8 9 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 2 15 2 15 2 14 2 38.2146 168.5118 -91.3836 107.0348 -75.3201 -103.0838 26.147 155.8378 -178.3549 62.074 -59.1747 53.2668 -66.3042 172.447 -76.3029 164.1261 42.8773 82.2225 -155.2066 -37.8294 176.7714 -63.49 57.2736 60.2087 179.9473 -59.2891 -65.1762 54.5624 175.326 177.8189 57.8752 -62.5834 -62.3649 177.6914 57.2328 62.8904 -57.0533 -177.5119 177.1845 -2.3166 -0.4663 -179.9674 -177.8106 2.5354 -0.1862 -179.8402 0.7148 -179.5284 -179.784 -0.0272 0.5674 -179.5286 -179.7779 0.1261 179.7634 -0.3288 0.0064 179.9142 179.5951 -0.3126 -0.3089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.11616099999986 AuxInfo=1/0/N:8,9,14,15,12,13,10,7,16,11,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,14.4,15.1/rA:29ClClSS1P4OCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s5;s6;s7;s7;s1s5;s3;s11;s11;s12;s13;s2s14s15;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.776735 0.000000 4.738944 6.292809 0.000000 3.639870 6.989532 3.525744 0.000000 2.936318 6.907834 2.132657 1.962618 0.000000 3.171859 8.481085 3.008544 3.006409 1.633806 0.000000 4.475530 9.431464 3.578468 3.519951 2.666383 1.416928 0.000000 5.527269 9.194361 3.020566 4.100286 3.115208 2.395799 1.521076 0.000000 5.064409 10.797037 4.871000 4.864281 3.961329 2.396076 1.521140 2.520240 0.000000 1.771011 6.532689 3.119103 3.155126 1.813313 2.646974 4.028392 4.633183 4.959238 0.000000 5.018633 4.510940 1.781869 3.834994 2.955482 4.338023 5.131261 4.737066 6.479243 3.319790 0.000000 4.999978 4.000029 2.758065 4.755681 3.682747 4.984253 5.999254 5.734753 7.207139 3.322206 1.394889 0.000000 5.821248 3.999872 2.758355 3.867374 3.682819 5.178853 5.799794 5.366462 7.258873 4.288842 1.395136 2.415949 0.000000 5.788780 2.703322 4.058332 5.547428 4.818297 6.234129 7.276974 7.049026 8.521038 4.292299 2.416168 1.394880 2.789679 0.000000 6.511463 2.703243 4.058579 4.807752 4.818437 6.390854 7.113462 6.752798 8.564878 5.077650 2.416419 2.789900 1.394846 2.416145 0.000000 6.497022 1.720834 4.571974 5.569950 5.295695 6.845855 7.762783 7.486391 9.127801 5.079136 2.790105 2.416085 2.415953 1.394953 1.394980 0.000000 4.684934 9.559054 4.083081 3.088949 2.914699 2.055650 1.094927 2.150748 2.128407 4.418166 5.457788 6.440539 5.894295 7.623895 7.168413 7.942173 0.000000 6.497090 10.164080 4.018697 4.958988 4.177210 3.331535 2.153313 1.097220 2.656188 5.706598 5.726415 6.763067 6.265472 8.071208 7.659056 8.462049 2.572719 0.000000 5.710835 8.513066 2.624482 3.624902 2.962910 2.820070 2.175050 1.091807 3.455257 4.662476 4.173833 5.343634 4.573232 6.570962 5.961316 6.831522 2.403571 1.733158 0.000000 5.590798 9.037678 2.745858 4.687922 3.297200 2.605040 2.183787 1.093424 2.901723 4.526612 4.527166 5.354353 5.370893 6.722246 6.735444 7.316947 3.070346 1.757024 1.807186 0.000000 6.098842 11.589223 5.557623 5.507590 4.816517 3.354797 2.174948 2.794201 1.094044 5.977660 7.220459 8.055797 7.898849 9.375772 9.241286 9.907544 2.480340 2.482090 3.692888 3.314574 0.000000 4.673390 11.095301 5.493402 4.929637 4.201270 2.642958 2.161490 3.469880 1.095348 4.955981 6.960894 7.601020 7.734501 8.857627 8.972489 9.477577 2.469619 3.691285 4.297429 3.871455 1.778087 0.000000 5.222208 10.892671 4.882262 5.505502 4.252205 2.670626 2.168051 2.787318 1.095633 5.003246 6.530433 7.112191 7.471210 8.466645 8.770445 9.211630 3.051563 2.961651 3.838658 2.741483 1.779702 1.757370 0.000000 2.336127 5.547075 3.390967 3.359368 2.434218 3.625100 4.946630 5.417169 5.989202 1.091412 2.986369 2.760255 3.817619 3.460406 4.351003 4.198983 5.237643 6.508108 5.270148 5.312330 6.978521 6.001882 6.061022 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5.577260 7.153260 7.768128 7.388967 9.258833 5.974963 3.396108 3.876925 2.146406 3.406674 1.087102 2.163569 7.699733 8.228391 6.504642 7.478641 9.868297 9.664002 9.550745 5.247719 6.528571 4.964006 2.450740 4.314017 0.000000 0.5898131 0.1661375 0.1499429 -18.79704 -9.98112 -9.96924 -9.96718 -9.95885 -9.93778 -9.93566 -9.93474 -9.93348 -9.88948 -9.88919 -9.20426 -9.18669 -7.71510 -7.65220 -7.02963 -7.01623 -7.01543 -7.01312 -6.99825 -6.99756 -6.45506 -5.73777 -5.73354 -5.72350 -5.67735 -5.66514 -5.66436 -4.67173 -4.67089 -4.66840 -0.99694 -0.85124 -0.82306 -0.80754 -0.76084 -0.73119 -0.71567 -0.69793 -0.65531 -0.63990 -0.63516 -0.58839 -0.58058 -0.55751 -0.50893 -0.49123 -0.46395 -0.45448 -0.45129 -0.44048 -0.42741 -0.41956 -0.41112 -0.40674 -0.39684 -0.38426 -0.37549 -0.36431 -0.36288 -0.35431 -0.34490 -0.33608 -0.32944 -0.32541 -0.30388 -0.28841 -0.28698 -0.27287 -0.26459 -0.26072 -0.25872 -0.24233 -0.23597 -0.21268 -0.20554 -0.08444 -0.06742 -0.05411 -0.02558 0.00003 0.00800 0.02230 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22.49269 22.52784 22.54486 22.61576 22.62385 22.63340 22.66485 22.76976 41.49466 166.71813 191.52510 191.69881 217.58019 217.75246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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7.833913 9.984683 9.137504 10.109555 2.538608 2.651856 3.846067 3.216092 0.000000 4.419137 11.337945 5.788535 4.909607 4.090559 2.615511 2.180159 3.520722 1.102639 4.639218 7.184901 8.161824 7.589716 9.362919 8.861296 9.650177 2.514769 3.838970 4.358320 3.826961 1.794084 0.000000 5.426189 11.475290 5.372425 5.618988 4.389104 2.654816 2.179417 2.816592 1.103974 5.084309 7.025745 8.041902 7.528840 9.345808 8.903755 9.702607 3.102584 3.165619 3.831802 2.628155 1.792815 1.792640 0.000000 2.434090 6.905715 3.331696 3.642768 2.460223 3.689406 5.069885 5.837310 5.939711 1.098819 3.573903 3.600802 4.552020 4.596956 5.369391 5.368502 5.155410 6.867289 5.569985 6.004520 6.949046 5.715982 6.134373 0.000000 2.438659 8.381254 3.282257 4.290829 2.444207 2.726024 4.226484 5.047339 4.773427 1.099168 4.357749 4.639695 5.439763 5.888800 6.534650 6.703860 4.650412 6.094374 5.086293 4.979999 5.861632 4.573866 4.724426 1.821753 0.000000 5.756448 4.965838 2.935285 5.349617 4.320400 5.598090 6.811826 6.844290 7.966689 4.075695 2.180561 1.094676 3.447216 2.175596 3.930539 3.423082 7.064258 7.887535 6.210391 6.771733 8.905252 8.138067 7.952502 3.334487 4.196798 0.000000 6.487081 4.965844 2.963932 3.291038 3.647663 4.820806 5.096165 4.666680 6.620523 5.106259 2.180740 3.447257 1.093270 3.933136 2.175237 3.422906 4.922813 5.318060 3.615449 5.141325 7.133574 7.092433 7.010212 4.984714 5.648531 4.349859 0.000000 7.409847 2.921072 4.997337 6.442030 6.132618 7.671460 8.744289 8.733330 10.039260 6.009453 3.447910 2.183382 3.933434 1.093612 3.453689 2.180532 8.765867 9.684156 7.917586 8.834853 10.903741 10.183118 10.178780 5.068532 6.408512 2.516233 5.026702 0.000000 7.972868 2.921816 5.011356 4.849412 5.665452 7.113233 7.474823 7.149778 8.997530 6.737155 3.444832 3.929232 2.182032 3.453575 1.093408 2.178836 7.139761 7.730640 6.093305 7.653906 9.501251 9.355419 9.452401 6.264497 7.429691 5.023902 2.513407 4.351794 0.000000 0.5224397 0.1467477 0.1338487 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= 209 209 209 210 210 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 47341 LenC2= 8361 LenP2D= 24338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.18D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 207 208 208 208 208 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2520.11466994732 -2520.13367893956 -0.019008992233 -2520.41875721583 -0.285078276273 -2520.44391194513 -0.025154729302 -2520.49973236871 -0.055820423584 -2520.50382306019 -0.004090691478 -2520.50435862938 -0.000535569190 -2520.50442004386 -0.000061414481 -2520.50442395660 -0.000003912739 -2520.50477631584 -0.000352359233 -2520.50477633198 -0.000000016141 -2520.50477638885 -0.000000056871 -2520.50477680328 -0.000000414430 -2520.50477683074 -0.000000027463 -2520.50477683220 -0.000000001462 -2520.50477683235 -0.000000000149 -2520.50477683234 0.000000000009 -2520.50477683233 0.000000000011 -2520.50477683 18 2.514054504767e+03 -9.530626103357e+03 2.714524074091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023154. IVT= 175000 IEndB= 175000 NGot= 4160749568 MDV= 3831574843 LenX= 3831574843 LenY= 3831523326 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.96407563e-02 7.22536750e-01 -1.07404565e+00 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 17 17 16 16 15 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019367871 -0.035708685 0.011139847 0.041542642 -0.011374822 0.007793649 0.004582855 0.041952899 -0.033356963 0.008861105 0.004290326 0.050766700 0.018551038 -0.020809998 0.016756664 -0.027560449 -0.027369265 -0.037066494 -0.026212280 0.027999931 0.006120127 -0.012785215 0.016083864 0.006543876 0.001151049 -0.012155648 -0.005275092 0.015694909 -0.001412718 -0.022313094 0.004429984 -0.002282624 0.002106445 0.001643005 -0.005327741 -0.008996515 -0.000818206 0.007959754 0.008296956 0.004376764 -0.008240598 -0.010430729 0.004698341 0.006211652 0.010199300 -0.026142022 0.007247886 -0.004048552 0.001868401 -0.000049395 0.010556099 -0.005869154 0.003143953 -0.000251487 0.008095732 0.001667598 0.000442620 0.003347456 -0.001539575 -0.005156442 -0.001956195 0.004860021 0.003086892 -0.002443668 -0.004961083 0.003009398 0.000370363 0.001708512 -0.006560940 0.004741643 0.005309283 0.002009148 -0.000897184 0.003464741 -0.004592394 -0.003364993 -0.000285109 -0.004028032 -0.004064109 0.001760949 0.001941775 0.003923629 -0.003027050 -0.002329891 0.003602431 0.000882944 0.003637127 0.050766700 0.014411720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2520.55574676737 -2520.55575670653 -0.000009939153 -2520.55575657898 0.000000127545 -2520.55575673847 -0.000000159489 -2520.55575674387 -0.000000005401 -2520.55575674530 -0.000000001431 -2520.55575674542 -0.000000000117 -2520.55575674541 0.000000000011 -2520.55575674549 -0.000000000078 -2520.55575675 9 2.512346262780e+03 -9.350113962568e+03 2.625546020443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023154. IVT= 175000 IEndB= 175000 NGot= 4160749568 MDV= 3831574843 LenX= 3831574843 LenY= 3831523326 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.713266 -100.711951 -88.109336 -88.074310 -76.477974 -18.805094 -9.986689 -9.983480 -9.973216 -9.961243 -9.938539 -9.937223 -9.936142 -9.935381 -9.896889 -9.896541 -9.192273 -9.190300 -7.709579 -7.674674 -7.018058 -7.016919 -7.004367 -7.003871 -7.002221 -7.001567 -6.450924 -5.732317 -5.728963 -5.718831 -5.700816 -5.688002 -5.686739 -4.668248 -4.666796 -4.665315 -0.950694 -0.825597 -0.797213 -0.781865 -0.734812 -0.715937 -0.707069 -0.690919 -0.645511 -0.636604 -0.633319 -0.579908 -0.562528 -0.545621 -0.510514 -0.472976 -0.457021 -0.441393 -0.433885 -0.430750 -0.417571 -0.411870 -0.404614 -0.400495 -0.384547 -0.375770 -0.370582 -0.354586 -0.353579 -0.349680 -0.338649 -0.329131 -0.325219 -0.320674 -0.299762 -0.293483 -0.278562 -0.274272 -0.271458 -0.260430 -0.255565 -0.241248 -0.225496 -0.224246 -0.217988 -0.117646 -0.067878 -0.062797 -0.059340 -0.034745 -0.025233 -0.022996 0.008024 0.031873 0.071458 0.078797 0.092768 0.100525 0.104544 0.106029 0.114851 0.127412 0.133563 0.139317 0.146810 0.155859 0.159852 0.171496 0.181472 0.186779 0.188122 0.191142 0.200923 0.212580 0.235473 0.238263 0.257722 0.261264 0.265459 0.268820 0.280039 0.286634 0.308306 0.311661 0.317812 0.325395 0.327425 0.327992 0.338438 0.345201 0.357382 0.369398 0.375064 0.380843 0.386448 0.389494 0.393346 0.396426 0.410838 0.420748 0.440142 0.458316 0.461678 0.481608 0.499950 0.501515 0.550583 0.552390 0.571188 0.589262 0.590240 0.599528 0.611058 0.618529 0.624330 0.646121 0.652694 0.679411 0.689072 0.695005 0.701053 0.722219 0.729455 0.758205 0.780817 0.785945 0.803791 0.830083 0.849296 0.859198 0.891886 0.903816 0.914342 0.927723 0.932730 0.949633 0.965202 1.005722 1.017061 1.041532 1.053128 1.067435 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0.39290 0.42972 0.44545 1.13250 0.85932 0.94279 0.96734 1.00338 1.18816 1.18255 0.32340 0.43436 0.44938 1.17455 0.81411 0.75333 0.52869 0.81978 0.79964 0.88910 0.02452 0.03251 0.13180 1.17424 0.81436 0.72828 0.67541 0.92731 0.86355 0.92627 0.21792 0.11554 0.21177 1.17424 0.81433 0.72789 0.68362 0.85710 0.93084 0.92800 0.11492 0.21814 0.21403 1.17442 0.81412 0.72115 0.87107 0.92698 0.78596 0.90499 0.22148 0.10255 0.19729 1.17444 0.81408 0.74182 0.61380 0.83036 0.85847 0.87739 0.03274 0.17504 0.10876 1.17443 0.81407 0.75873 0.52326 0.89217 0.82322 0.88413 -0.06351 0.18268 0.22153 1.17444 0.81405 0.76221 0.51116 0.91129 0.82633 0.85679 0.05808 0.20206 0.05147 1.17439 0.81411 0.75572 0.50888 0.91814 0.83827 0.85885 0.10010 0.17531 0.04831 1.17439 0.81410 0.75651 0.51052 0.89039 0.83277 0.89216 -0.02134 0.15659 0.18647 1.17453 0.81400 0.75479 0.63646 0.77368 0.87324 0.87983 -0.01725 0.14055 0.06393 0.51241 0.25441 0.50723 0.27948 0.50896 0.25594 0.50740 0.26654 0.50700 0.28540 0.50863 0.25038 0.50805 0.26713 0.50147 0.19193 0.49919 0.18141 0.51273 0.22880 0.51130 0.21874 0.51049 0.22801 0.51031 0.22711 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 Cl Cl S S P O C C C C C C C C C C H H H H H H H H H H H H H 0.007963 -0.044076 0.055300 -0.214063 0.508147 -0.483191 0.031974 -0.654663 -0.663096 -0.719992 -0.226891 -0.210698 -0.167889 -0.192067 -0.192571 -0.093744 0.233173 0.213295 0.235099 0.226069 0.207598 0.240989 0.224822 0.306600 0.319399 0.258476 0.269957 0.261501 0.262580 0.00000 -5.08869648e-01 4.70014181e-01 -7.41692573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2934 1.1947 -1.8852 2.5796 -128.7696 -132.2459 -133.6608 -9.3980 -3.5667 9.3907 2.7892 -0.6871 -2.1021 -9.3980 -3.5667 9.3907 -93.4511 92.8887 -24.1853 11.1328 41.7743 -14.5295 11.7642 22.0897 -6.4656 9.7337 -7776.3666 -1912.9851 -970.1268 -468.8574 -285.7216 -341.0694 6.8144 -131.6247 13.5839 -1584.3161 -1426.2701 -454.3214 45.2928 -48.3200 -96.1353 0 -2520.5557567 3.622E-9 9.089E-6 2.0736892,-0.5108497,-1.5628395,-6.9872081,-2.6517847,6.9817418 C01 [X(C10H13Cl2O1P1S2)] -0.5088696 0.4700142 -0.7416926 @ 0.000004187 -0.000007323 0.000004212 -0.000000628 0.000015442 0.000002619 0.000012734 0.000014492 -0.000022626 0.000000726 0.000002320 -0.000006366 -0.000036709 -0.000018556 0.000016891 0.000017099 0.000011939 0.000017546 0.000014450 -0.000025666 -0.000003872 -0.000002936 -0.000006477 0.000001052 -0.000006777 -0.000006433 -0.000003404 0.000015105 0.000006990 -0.000002462 -0.000005868 0.000006556 0.000003534 0.000004848 0.000004524 0.000001533 -0.000004534 0.000003087 -0.000001389 0.000001674 0.000007920 0.000001682 -0.000001395 0.000010199 0.000001275 0.000001628 0.000012766 0.000001927 -0.000002237 -0.000004906 -0.000002544 -0.000005909 -0.000005673 -0.000004056 -0.000005190 -0.000001644 -0.000000777 -0.000008888 -0.000010716 -0.000005541 -0.000001127 -0.000012838 -0.000001755 0.000001101 -0.000011926 -0.000002734 -0.000001543 -0.000014033 -0.000001657 0.000004469 -0.000000178 0.000003852 0.000007128 -0.000004048 0.000000088 0.000003352 0.000006748 0.000000777 -0.000004234 0.000005729 -0.000000576 0.000003221 0.000011352 0.000001961 -0.000003746 0.000010352 0.000000811 302.11616099999986 AuxInfo=1/0/N:14,15,12,13,16,11,2,3;8,9,10,7,1,6,5,4/E:(1,2)(3,4);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;8.1/rA:29ClClS1S1POCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s7;s1s5;s3;s11;s11;s12;s13;s2s14s15;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000074386 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H13Cl2OPS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.11616099999986 0 1 AuxInfo=1/0/N:14,15,12,13,16,11,2,3;8,9,10,7,1,6,5,4/E:(1,2)(3,4);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;8.1/rA:29ClClS1S1POCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s7;s1s5;s3;s11;s11;s12;s13;s2s14s15;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18443.inp" -scrdir="/scratch/" chk=000074386-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074386 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 35 35 32 32 31 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 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 3 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 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| 0.000471 0.000086 0.093156 0.031575 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.009355e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.6658827097 226 496 226 81 81 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 0 302.11616099999986 AuxInfo=1/0/N:14,15,12,13,16,11,2,3;8,9,10,7,1,6,5,4/E:(1,2)(3,4);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;8.1/rA:29ClClS1S1POCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s7;s1s5;s3;s11;s11;s12;s13;s2s14s15;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.944843 0.000000 5.035679 6.455765 0.000000 3.937612 6.812010 3.789194 0.000000 3.118016 7.311705 2.371318 2.063937 0.000000 3.552742 8.942713 3.183759 3.277634 1.737713 0.000000 4.686183 9.663575 4.130923 3.595898 2.814602 1.506379 0.000000 5.960560 9.509718 3.934995 4.226657 3.489251 2.489169 1.534260 0.000000 5.059430 11.122266 5.372537 4.895194 4.012868 2.397046 1.531082 2.571227 0.000000 1.861126 7.732431 3.254637 3.399437 1.878869 2.733225 4.146512 5.053485 4.893522 0.000000 5.652956 4.622062 1.834724 3.823945 3.240218 4.611367 5.477377 5.306670 6.856555 3.977881 0.000000 5.958256 4.102764 2.814580 4.820076 4.161326 5.591610 6.648366 6.595933 7.938645 4.313453 1.417333 0.000000 6.368275 4.105011 2.829560 3.631842 3.779412 5.165155 5.713679 5.415578 7.204918 4.893618 1.416644 2.456785 0.000000 6.907440 2.790325 4.135723 5.521474 5.287477 6.835121 7.816508 7.749293 9.164656 5.435450 2.452552 1.412054 2.839872 0.000000 7.255991 2.790676 4.145478 4.507165 4.984781 6.485038 7.031616 6.767865 8.530528 5.900758 2.450314 2.835875 1.412855 2.466067 0.000000 7.480509 1.821008 4.634949 5.363636 5.605805 7.192579 7.956344 7.797182 9.400947 6.111956 2.801056 2.427353 2.429317 1.409941 1.408497 0.000000 4.618003 9.417724 4.533897 2.962086 2.863263 2.118078 1.108970 2.184603 2.184917 4.309808 5.575288 6.773122 5.600585 7.811842 6.810678 7.802808 0.000000 6.818619 10.255188 4.975777 4.886211 4.468952 3.447721 2.172225 1.105602 2.827253 6.066376 6.242025 7.577173 6.182771 8.670137 7.476498 8.601215 2.552880 0.000000 6.054712 8.517006 3.338097 3.722547 3.207498 2.788317 2.194508 1.103930 3.528502 4.955976 4.472297 5.829250 4.422941 6.895450 5.750325 6.836507 2.512157 1.788842 0.000000 6.269396 9.859826 3.871089 5.016759 3.881391 2.722302 2.181153 1.104059 2.831708 5.214990 5.460526 6.660143 5.775979 7.902612 7.170660 8.097004 3.101218 1.792863 1.792042 0.000000 6.009278 11.797032 6.209727 5.473225 4.892757 3.379491 2.169519 2.843695 1.105299 5.922787 7.636523 8.800091 7.833913 9.984684 9.137504 10.109556 2.538608 2.651856 3.846067 3.216093 0.000000 4.419137 11.337945 5.788535 4.909607 4.090559 2.615511 2.180158 3.520721 1.102639 4.639219 7.184901 8.161824 7.589716 9.362919 8.861296 9.650177 2.514769 3.838969 4.358319 3.826961 1.794084 0.000000 5.426189 11.475289 5.372425 5.618988 4.389103 2.654815 2.179416 2.816591 1.103974 5.084309 7.025745 8.041902 7.528839 9.345808 8.903755 9.702607 3.102584 3.165619 3.831801 2.628154 1.792815 1.792641 0.000000 2.434090 6.905715 3.331696 3.642767 2.460223 3.689406 5.069884 5.837310 5.939711 1.098818 3.573903 3.600802 4.552021 4.596956 5.369391 5.368503 5.155410 6.867288 5.569985 6.004520 6.949046 5.715981 6.134373 0.000000 2.438659 8.381254 3.282257 4.290829 2.444207 2.726024 4.226484 5.047338 4.773428 1.099168 4.357749 4.639694 5.439763 5.888800 6.534650 6.703860 4.650412 6.094374 5.086293 4.979999 5.861632 4.573866 4.724426 1.821752 0.000000 5.756448 4.965837 2.935285 5.349618 4.320401 5.598091 6.811827 6.844290 7.966689 4.075696 2.180560 1.094676 3.447216 2.175596 3.930539 3.423082 7.064259 7.887535 6.210392 6.771734 8.905253 8.138068 7.952502 3.334488 4.196799 0.000000 6.487081 4.965844 2.963932 3.291038 3.647664 4.820806 5.096166 4.666681 6.620523 5.106259 2.180740 3.447257 1.093269 3.933137 2.175236 3.422906 4.922814 5.318060 3.615450 5.141325 7.133575 7.092433 7.010212 4.984714 5.648531 4.349859 0.000000 7.409846 2.921072 4.997337 6.442030 6.132619 7.671461 8.744289 8.733330 10.039260 6.009453 3.447910 2.183381 3.933435 1.093612 3.453689 2.180532 8.765867 9.684155 7.917586 8.834853 10.903741 10.183117 10.178779 5.068532 6.408512 2.516233 5.026702 0.000000 7.972867 2.921817 5.011355 4.849412 5.665451 7.113233 7.474823 7.149778 8.997530 6.737155 3.444831 3.929231 2.182031 3.453575 1.093408 2.178836 7.139761 7.730639 6.093305 7.653906 9.501251 9.355418 9.452400 6.264496 7.429691 5.023901 2.513406 4.351794 0.000000 C10H13Cl2OPS2 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 0 302.11616099999986 AuxInfo=1/0/N:14,15,12,13,16,11,2,3;8,9,10,7,1,6,5,4/E:(1,2)(3,4);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;8.1/rA:29ClClS1S1POCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s7;s1s5;s3;s11;s11;s12;s13;s2s14s15;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5224397 0.1467477 0.1338487 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 47341 LenC2= 8361 LenP2D= 24338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.18D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 207 207 207 207 207 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2520.17655656411 -2520.08512727616 0.091429287948 -2520.42599309498 -0.340865818822 -2520.37894550026 0.047047594723 -2520.54920211778 -0.170256617523 -2520.55352714741 -0.004325029631 -2520.55500585263 -0.001478705216 -2520.55539386868 -0.000388016055 -2520.55539990705 -0.000006038373 -2520.55540881127 -0.000008904219 -2520.55564766637 -0.000238855100 -2520.55564776419 -0.000000097814 -2520.55564751964 0.000000244545 -2520.55564828872 -0.000000769080 -2520.55564833993 -0.000000051206 -2520.55564834341 -0.000000003480 -2520.55564834406 -0.000000000655 -2520.55564834411 -0.000000000044 -2520.55564834411 -0.000000000004 -2520.55564834 19 2.512346880280e+03 -9.350115049288e+03 2.625546637954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 939524096 MDV= 610349455 LenX= 610349455 LenY= 610297938 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= 25651 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857012. 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= 25651 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= 1.31D-14 1.11D-09 XBig12= 6.21D+02 1.14D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.31D-14 1.11D-09 XBig12= 2.39D+02 1.82D+00. 87 vectors produced by pass 2 Test12= 1.31D-14 1.11D-09 XBig12= 1.66D+00 1.41D-01. 87 vectors produced by pass 3 Test12= 1.31D-14 1.11D-09 XBig12= 1.28D-03 4.59D-03. 69 vectors produced by pass 4 Test12= 1.31D-14 1.11D-09 XBig12= 3.03D-07 5.54D-05. 13 vectors produced by pass 5 Test12= 1.31D-14 1.11D-09 XBig12= 4.83D-11 6.81D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.11D-09 XBig12= 9.61D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 433 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.802 -0.736 157.879 -2.855 -5.457 168.876 493.146 9.413 281.884 -19.358 3.783 453.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1739.500S Tue Jun 6 17:18:54 2017 -100.71326 -100.71196 -88.10930 -88.07430 -76.47795 -18.80508 -9.98669 -9.98348 -9.97322 -9.96124 -9.93853 -9.93722 -9.93614 -9.93538 -9.89689 -9.89655 -9.19227 -9.19031 -7.70955 -7.67467 -7.01806 -7.01692 -7.00436 -7.00387 -7.00223 -7.00158 -6.45091 -5.73229 -5.72894 -5.71880 -5.70081 -5.68799 -5.68673 -4.66823 -4.66678 -4.66530 -0.95069 -0.82559 -0.79721 -0.78186 -0.73481 -0.71593 -0.70707 -0.69092 -0.64551 -0.63660 -0.63333 -0.57991 -0.56253 -0.54562 -0.51051 -0.47296 -0.45702 -0.44139 -0.43389 -0.43075 -0.41757 -0.41186 -0.40462 -0.40049 -0.38454 -0.37578 -0.37058 -0.35459 -0.35358 -0.34968 -0.33865 -0.32913 -0.32523 -0.32067 -0.29976 -0.29348 -0.27856 -0.27427 -0.27147 -0.26043 -0.25556 -0.24124 -0.22548 -0.22423 -0.21799 -0.11765 -0.06787 -0.06279 -0.05934 -0.03474 -0.02522 -0.02298 0.00804 0.03189 0.07146 0.07881 0.09277 0.10053 0.10454 0.10602 0.11485 0.12741 0.13356 0.13932 0.14682 0.15586 0.15985 0.17150 0.18147 0.18678 0.18812 0.19114 0.20092 0.21258 0.23550 0.23825 0.25773 0.26126 0.26547 0.26883 0.28003 0.28664 0.30832 0.31167 0.31780 0.32541 0.32742 0.32800 0.33846 0.34520 0.35739 0.36940 0.37509 0.38086 0.38646 0.38952 0.39332 0.39644 0.41083 0.42075 0.44017 0.45834 0.46170 0.48162 0.49995 0.50152 0.55069 0.55240 0.57119 0.58928 0.59025 0.59953 0.61108 0.61853 0.62435 0.64611 0.65271 0.67943 0.68908 0.69499 0.70106 0.72223 0.72944 0.75821 0.78082 0.78596 0.80381 0.83011 0.84932 0.85921 0.89187 0.90380 0.91435 0.92773 0.93272 0.94964 0.96520 1.00573 1.01705 1.04154 1.05313 1.06743 1.08134 1.09434 1.10613 1.12268 1.13812 1.16556 1.19569 1.22810 1.25864 1.31245 1.44118 1.57104 4.60264 4.68990 4.75119 5.12322 5.13173 5.15032 5.16154 5.18824 5.21711 5.86473 5.88015 5.88149 5.89250 5.89604 5.89972 6.27084 7.29538 7.40814 8.63451 8.79057 22.24719 22.45711 22.47652 22.49720 22.54239 22.60258 22.61333 22.61879 22.65082 22.74695 41.45260 166.64412 191.48789 191.65059 217.50188 217.69003 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 Cl Cl S S P O C C C C C C C C C C H H H H H H H H H H H H H 0.008001 -0.044082 0.055193 -0.214218 0.508523 -0.483269 0.031950 -0.654604 -0.663096 -0.720055 -0.226821 -0.210719 -0.167966 -0.192103 -0.192586 -0.093696 0.233214 0.213286 0.235055 0.226060 0.207586 0.240990 0.224807 0.306614 0.319400 0.258491 0.269968 0.261502 0.262575 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl S S P O C C C C C C C C C C 0.008001 -0.044082 0.055193 -0.214218 0.508523 -0.483269 0.265164 0.019796 0.010286 -0.094041 -0.226821 0.047773 0.102003 0.069399 0.069989 -0.093696 0.00000 4.96822908e-01 -5.16068296e-01 -7.19359437e-01 2.95801665e+02 -7.36231537e-01 1.57878993e+02 -2.85495049e+00 -5.45741281e+00 1.68876288e+02 -15.0879 -10.3727 -7.0868 -0.0019 -0.0014 0.0021 5.6081 9.8008 25.5919 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 -6.6664 -3.7951 25.5891 36.4681 44.4643 65.4510 83.1682 103.2719 115.7754 129.5020 151.0087 180.2934 186.1810 203.6228 219.7520 231.9902 297.3750 304.0635 316.0722 324.2799 339.1428 393.3792 409.7668 421.7123 443.8859 487.2316 505.9359 520.0096 618.0209 638.3121 656.9922 696.9424 715.7783 727.9838 819.7776 825.6684 828.0674 838.2484 904.7584 926.0471 936.1490 948.1448 963.7211 989.5715 1062.3287 1070.3627 1095.8264 1100.8585 1142.5614 1153.6513 1178.9044 1180.1763 1231.4024 1282.5688 1323.5801 1332.5851 1357.1346 1379.3482 1380.6568 1381.8568 1395.7293 1452.1387 1453.5573 1461.7334 1468.1673 1482.9528 1570.6793 1572.8311 2988.4148 2992.5990 2994.1982 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