Gaussian 09 GINC-KIMIK2064 CBGUSER 000225546 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 151.5267 0 1 AuxInfo=1/0/N:8,6,7,5,10,9,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s2s3;s1s9;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17861.inp" -scrdir="/scratch/" chk=000225546.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 4 9 9 5 6 7 8 11 12 13 14 15 16 17 18 19 20 21 10 22 23 1.7664 1.4952 1.3635 1.2046 1.5361 1.5235 1.525 1.5237 1.1142 1.1076 1.0949 1.102 1.0964 1.095 1.0967 1.0987 1.0966 1.0976 1.0957 1.5114 1.111 1.1108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 5 5 6 4 4 4 8 8 11 4 4 4 13 13 14 4 4 4 16 16 17 5 5 5 19 19 20 2 2 3 1 1 1 9 9 22 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 5 6 7 6 7 7 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 3 10 10 9 22 23 22 23 23 121.6565 108.8743 107.9918 100.2856 111.9424 114.2943 112.5816 113.7039 108.8617 109.0577 109.3997 110.0853 105.3931 111.6717 111.5615 111.6156 107.4982 107.5371 106.6931 111.212 111.6515 111.0852 108.1532 107.9231 106.6137 110.9571 111.221 111.9922 107.4676 107.4469 107.5411 124.8576 107.0775 128.0648 109.1072 109.4609 109.4539 110.823 110.8018 107.1631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 4 4 4 11 11 11 12 12 12 2 2 2 3 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 4 4 4 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 5 6 7 3 10 8 11 12 8 11 12 8 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 22 23 1 22 23 -61.3681 60.3836 178.3705 -0.5645 179.5614 -58.3619 63.8694 178.3752 -177.6797 -55.4485 59.0574 52.8217 175.053 -70.4412 171.4767 -68.1976 51.0639 -68.6872 51.6385 170.9 61.6982 -177.9762 -58.7147 170.4421 -68.6512 50.2144 54.1699 175.0766 -66.0579 -75.0094 45.8972 164.7628 169.2359 49.6629 -70.702 47.3023 -72.2706 167.3644 -68.0642 172.3629 51.9979 179.1516 58.5556 -60.2745 -0.7172 -121.3131 119.8567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3888 LenP2D= 13369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.98D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00325 0.00408 0.00443 0.00612 0.01211 0.02856 0.03310 0.04362 0.04614 0.04745 0.05416 0.05511 0.05588 0.05644 0.05665 0.05725 0.06555 0.07016 0.07122 0.08054 0.08900 0.12527 0.15445 0.15579 0.15911 0.16000 0.16000 0.16000 0.16002 0.16024 0.16077 0.16187 0.16418 0.16861 0.18864 0.21719 0.22389 0.24679 0.25100 0.26229 0.29364 0.29751 0.30024 0.30483 0.31415 0.32237 0.32320 0.32539 0.32839 0.33254 0.33583 0.33871 0.33973 0.34057 0.34094 0.34127 0.34244 0.34431 0.34733 0.39209 0.53509 0.94259 RFO step: Lambda=-1.19469524D-07. 1 2 3 0.00193707 0.00000213 0.00000000 0.00000185 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.51246 2.90609 2.62339 2.35418 2.93160 2.91273 2.90470 2.91554 2.08641 2.09524 2.08892 2.08158 2.08694 2.08791 2.08538 2.08303 2.08748 2.08768 2.08759 2.89343 2.07883 2.07927 2.11764 1.91627 1.89511 1.77654 1.94845 1.97329 1.94525 2.01734 1.89244 1.85688 1.91466 1.91236 1.86353 1.90636 1.94348 1.93006 1.89558 1.88487 1.90224 1.91635 1.92908 1.94096 1.89399 1.89512 1.88726 1.92110 1.94131 1.95904 1.87825 1.87803 1.88309 2.21026 1.85497 2.21795 1.96225 1.87532 1.87461 1.92048 1.92118 1.90848 -1.05796 1.07668 3.13038 0.00715 -3.13425 -0.96615 1.19123 -3.09313 -3.06878 -0.91139 1.08743 1.00441 -3.12139 -1.12257 2.99552 -1.19417 0.92354 -1.17270 0.92079 3.03850 1.05250 -3.13719 -1.01949 3.08288 -1.11140 0.98503 1.02864 3.11755 -1.06921 -1.18305 0.90585 3.00228 3.08300 1.00289 -1.10890 0.93732 -1.14279 3.02861 -1.10317 3.09991 0.98812 3.12999 1.04044 -1.06407 -0.01141 -2.10095 2.07772 -0.00012 -0.00004 0.00003 0.00021 0.00003 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00017 -0.00006 0.00003 0.00013 0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00006 0.00005 0.00004 0.00002 0.00005 0.00004 0.00005 0.00005 0.00006 0.00015 0.00002 0.00001 -0.00018 0.00003 -0.00010 0.00015 -0.00009 0.00000 0.00003 0.00007 0.00003 -0.00003 -0.00004 -0.00007 0.00003 0.00007 -0.00013 0.00000 -0.00009 0.00008 0.00007 -0.00008 -0.00002 -0.00005 0.00005 0.00003 0.00008 -0.00005 -0.00002 0.00005 -0.00001 0.00002 0.00001 0.00009 -0.00016 0.00008 0.00006 0.00009 0.00010 -0.00010 -0.00010 -0.00006 0.00081 0.00065 0.00072 -0.00001 0.00006 0.00004 0.00007 0.00010 0.00020 0.00023 0.00026 0.00024 0.00026 0.00030 0.00125 0.00110 0.00111 0.00117 0.00102 0.00102 0.00111 0.00096 0.00097 0.00023 0.00022 0.00028 0.00011 0.00010 0.00016 0.00021 0.00020 0.00026 0.00050 0.00055 0.00052 0.00043 0.00049 0.00046 0.00046 0.00052 0.00049 0.00020 0.00012 0.00031 0.00027 0.00019 0.00038 -0.00032 -0.00008 0.00004 0.00010 0.00008 0.00012 0.00006 0.00003 -0.00003 0.00000 -0.00005 -0.00002 -0.00007 -0.00003 -0.00007 -0.00004 -0.00004 -0.00001 -0.00005 0.00002 0.00000 -0.00001 0.00014 0.00015 0.00002 -0.00008 -0.00004 -0.00013 0.00009 -0.00003 0.00003 -0.00012 -0.00006 0.00007 0.00012 -0.00012 0.00000 0.00004 -0.00016 0.00004 0.00019 -0.00017 0.00008 0.00009 -0.00004 -0.00002 0.00004 -0.00005 0.00007 0.00000 -0.00004 0.00001 0.00001 -0.00009 0.00011 -0.00002 -0.00008 0.00010 0.00014 -0.00016 -0.00013 0.00016 0.00043 0.00049 0.00055 0.00001 0.00006 0.00190 0.00182 0.00192 0.00179 0.00172 0.00181 0.00181 0.00174 0.00183 0.00111 0.00084 0.00111 0.00129 0.00101 0.00128 0.00116 0.00088 0.00115 0.00075 0.00065 0.00082 0.00068 0.00058 0.00075 0.00076 0.00066 0.00083 0.00066 0.00070 0.00064 0.00069 0.00073 0.00067 0.00053 0.00057 0.00051 0.00079 0.00083 0.00082 0.00085 0.00089 0.00088 -0.00048 -0.00014 0.00007 0.00022 0.00011 0.00011 0.00003 0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00004 0.00001 0.00016 0.00002 0.00000 -0.00003 0.00018 -0.00008 0.00006 -0.00013 -0.00013 0.00012 0.00005 0.00006 -0.00015 -0.00010 0.00000 0.00015 -0.00005 -0.00013 0.00004 -0.00025 0.00013 0.00026 -0.00025 0.00007 0.00004 0.00001 0.00001 0.00012 -0.00010 0.00005 0.00005 -0.00005 0.00003 0.00001 -0.00001 -0.00006 0.00006 -0.00002 0.00018 0.00025 -0.00026 -0.00023 0.00010 0.00124 0.00114 0.00127 -0.00001 0.00012 0.00194 0.00189 0.00201 0.00200 0.00195 0.00208 0.00205 0.00200 0.00213 0.00237 0.00194 0.00221 0.00246 0.00203 0.00230 0.00227 0.00185 0.00212 0.00098 0.00087 0.00110 0.00079 0.00068 0.00091 0.00097 0.00087 0.00110 0.00116 0.00125 0.00116 0.00112 0.00121 0.00112 0.00100 0.00109 0.00100 0.00099 0.00095 0.00113 0.00112 0.00108 0.00126 3.51198 2.90595 2.62347 2.35440 2.93171 2.91285 2.90472 2.91556 2.08638 2.09525 2.08892 2.08161 2.08691 2.08791 2.08536 2.08304 2.08749 2.08772 2.08759 2.89359 2.07885 2.07926 2.11761 1.91645 1.89503 1.77660 1.94831 1.97316 1.94537 2.01738 1.89250 1.85673 1.91456 1.91236 1.86368 1.90631 1.94335 1.93010 1.89533 1.88499 1.90250 1.91610 1.92915 1.94100 1.89401 1.89513 1.88738 1.92100 1.94136 1.95909 1.87820 1.87806 1.88310 2.21026 1.85492 2.21801 1.96224 1.87550 1.87486 1.92023 1.92096 1.90858 -1.05673 1.07781 3.13165 0.00714 -3.13413 -0.96422 1.19312 -3.09112 -3.06678 -0.90944 1.08951 1.00646 -3.11939 -1.12044 2.99789 -1.19223 0.92575 -1.17024 0.92282 3.04080 1.05477 -3.13535 -1.01737 3.08385 -1.11053 0.98612 1.02943 3.11823 -1.06830 -1.18208 0.90672 3.00337 3.08416 1.00414 -1.10774 0.93844 -1.14157 3.02973 -1.10217 3.10100 0.98912 3.13098 1.04139 -1.06294 -0.01029 -2.09987 2.07898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000026 0.007718 0.001937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.937505e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 4 9 9 5 6 7 8 11 12 13 14 15 16 17 18 19 20 21 10 22 23 1.8587 1.5378 1.3882 1.2458 1.5513 1.5414 1.5371 1.5428 1.1041 1.1088 1.1054 1.1015 1.1044 1.1049 1.1035 1.1023 1.1046 1.1048 1.1047 1.5311 1.1001 1.1003 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 2 2 2 5 5 6 4 4 4 8 8 11 4 4 4 13 13 14 4 4 4 16 16 17 5 5 5 19 19 20 2 2 3 1 1 1 9 9 22 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 5 6 7 6 7 7 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 3 10 10 9 22 23 22 23 23 121.3321 109.7939 108.5816 101.788 111.6379 113.0614 111.4547 115.5848 108.4286 106.3913 109.7022 109.5702 106.7727 109.2265 111.3533 110.5841 108.6089 107.9949 108.9906 109.7986 110.5282 111.2088 108.5179 108.5825 108.1319 110.0708 111.2287 112.2445 107.6156 107.6034 107.8931 126.6386 106.2821 127.0793 112.4289 107.4479 107.4072 110.0356 110.0757 109.348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 4 4 4 11 11 11 12 12 12 2 2 2 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 4 4 4 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 5 6 7 3 10 8 11 12 8 11 12 8 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 22 23 1 22 -60.6167 61.6891 179.3574 0.4095 -179.5794 -55.3565 68.2527 -177.2234 -175.828 -52.2188 62.3051 57.5483 -178.8426 -64.3186 171.6309 -68.421 52.9147 -67.1906 52.7575 174.0932 60.3039 -179.748 -58.4122 176.636 -63.6784 56.4378 58.9369 178.6225 -61.2613 -67.784 51.9016 172.0178 176.643 57.4615 -63.5351 53.7047 -65.4769 173.5265 -63.2069 177.6116 56.615 179.3352 59.6131 -60.9666 -0.6536 -120.3758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 151.5267 AuxInfo=1/0/N:8,6,7,5,10,9,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s2s3;s1s9;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.877496 0.000000 2.922591 2.277643 0.000000 5.168595 1.495177 2.850896 0.000000 5.531575 2.465977 3.012708 1.536081 0.000000 5.491796 2.442104 2.967931 1.523516 2.535670 0.000000 6.190413 2.318465 4.265008 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0.00003 0.00011 0.00043 -0.00004 0.00055 0.00039 0.00197 0.00055 -0.01813 0.00457 -0.01589 -0.00286 0.00112 -0.01325 0.00020 -0.00653 0.02458 -0.05358 -0.03833 -0.04656 0.02835 0.03241 0.03662 -0.06432 0.02372 0.05363 0.04203 0.02873 -0.01488 -0.01163 0.00193 -0.01713 0.01321 0.02105 -0.10613 0.06072 0.14286 -0.03932 0.30549 -0.09956 0.09639 -0.89205 -0.67899 0.15227 -0.02546 0.08996 -0.01510 0.26913 0.91256 -0.60191 -0.75314 0.94101 0.36733 -0.06915 -0.78081 0.32184 0.29369 -0.09323 -0.34973 -0.24528 0.43257 0.30034 0.47301 0.55504 0.78689 0.10420 0.41520 -0.32025 0.42753 -0.14887 -0.08363 -0.04507 -0.01730 0.49519 -0.22221 -0.15587 -0.29411 0.72032 0.09504 0.15633 -0.32311 -0.30917 0.20937 0.13523 0.46041 -0.40700 0.18924 0.55819 0.36915 -0.71593 -0.80940 -0.45442 -0.72938 -0.71481 -0.42588 -0.34254 0.15400 0.87545 -1.47009 1.64102 0.44906 -0.58720 0.31077 -0.48809 -0.74594 -0.05302 -0.19414 -0.15312 -0.25209 -0.42255 0.11094 0.07254 -0.28665 -0.05015 -0.19537 0.03051 -0.06475 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-0.29448 -0.40758 -0.29359 0.03296 0.56179 0.14721 0.10561 -0.06753 0.61155 0.00175 -0.33034 -0.10022 0.05557 -0.02224 -0.01967 0.00520 0.01244 0.02553 0.01972 0.00229 0.00248 -0.00262 0.00115 0.00144 0.00018 0.00281 -0.00024 0.00510 0.00002 0.00014 0.00023 0.00127 0.00042 0.00393 0.00037 0.00021 -0.00007 -0.00012 0.00056 0.00039 -0.00202 0.00028 -0.01811 0.00431 -0.01613 -0.00137 0.00733 -0.01121 0.00276 -0.01232 0.02205 -0.05373 0.06014 0.02028 0.01901 -0.04321 0.01447 -0.00629 0.08545 0.00375 -0.05342 0.01811 -0.02807 0.00074 0.01327 0.02995 0.00927 0.01416 0.09836 0.06294 -0.14576 -0.03950 -0.30551 -0.11804 0.08813 -0.93219 -0.72711 0.05654 0.10134 0.34916 0.11548 -0.14352 0.69679 -0.11264 -0.44004 -0.92763 -0.95543 0.06998 0.79407 -0.11393 -0.35471 -0.56482 0.12445 0.13213 0.05172 0.55518 -0.55122 -0.55254 -0.48602 -0.62202 -0.10457 0.31026 0.02735 -0.27528 -0.20893 0.22129 0.32488 -0.25065 0.51701 0.22280 0.24749 -0.34267 0.24807 -0.35675 -0.53728 -0.06776 0.24766 0.16515 0.51555 0.29809 0.09545 -0.62798 0.34594 -0.72734 -0.94785 -0.15190 -0.66054 -0.60456 -0.51970 -0.57489 -0.06832 -0.04935 2.02882 -0.71350 0.40920 0.73318 0.76722 0.08327 -1.09411 -0.01847 -0.23191 0.02570 -0.25722 0.32607 0.11732 0.16725 -0.29687 -0.04928 0.19366 0.03169 -0.06694 -0.04294 -0.13118 0.00093 -0.13288 -0.00089 -0.01132 -0.00965 -0.01575 -0.02244 -0.01048 -0.00760 1 Cl 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22406 0.97371 1.01211 1.08546 0.91543 1.78710 1.80314 1.79833 0.22850 0.22741 0.22753 0.72577 0.92743 0.86917 0.62078 0.95902 0.84422 1.13233 0.85933 0.94229 0.90622 0.99212 1.24453 1.20902 0.14750 0.46862 0.39058 1.13245 0.85920 0.97391 0.83844 1.31192 1.01965 1.08134 0.42077 0.36736 0.19489 1.17456 0.81392 0.75831 0.42887 0.69334 0.91684 0.87632 -0.00957 -0.03114 -0.03047 1.17425 0.81424 0.72225 0.63204 0.93254 0.85133 0.89482 0.20964 0.03577 0.15544 1.17418 0.81427 0.72371 0.70661 0.93787 0.88067 0.92148 0.22892 0.15171 0.21898 1.17420 0.81424 0.72643 0.70713 0.90847 0.93763 0.88853 0.19528 0.24196 0.16962 1.17420 0.81435 0.72398 0.68446 0.92749 0.88741 0.91184 0.22795 0.16108 0.20164 1.17452 0.81405 0.80944 0.15645 0.85563 0.74605 0.88930 0.00251 0.12618 0.06721 1.17425 0.81410 0.72280 0.84528 0.78042 0.98120 0.91305 0.07776 0.28241 0.16521 0.50666 0.23872 0.51225 0.27514 0.51250 0.26330 0.50694 0.22500 0.51219 0.26320 0.51281 0.27460 0.51262 0.25804 0.51155 0.24422 0.51352 0.26264 0.51330 0.26453 0.51606 0.25999 0.50011 0.21262 0.50041 0.21421 3.1487 -0.3995 -1.9527 3.7265 -72.8898 -65.9808 -69.3379 0.3773 5.4602 -0.1082 -3.4869 3.4221 0.0649 0.3773 5.4602 -0.1082 94.2661 -12.9378 -0.1727 17.6804 -8.3713 -2.8112 19.0821 -3.0242 1.0822 -0.4427 -2127.3137 -495.3105 -353.2599 37.2084 -45.1725 31.6755 13.2122 -26.7703 4.9249 -423.6598 -392.0246 -135.5349 3.4419 -7.9315 10.5496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:8,6,7,5,10,9,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s2s3;s1s9;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.027493 0.000000 3.077867 2.354423 0.000000 5.369506 1.537839 2.948124 0.000000 5.761440 2.527325 3.100096 1.551336 0.000000 5.724619 2.500273 3.098842 1.541352 2.558483 0.000000 6.407933 2.386091 4.384445 1.537100 2.576327 2.543932 0.000000 5.933392 3.039671 3.846313 2.618054 1.542838 3.965812 3.126550 0.000000 2.823275 1.388241 1.245776 2.551948 3.097552 3.076481 3.723243 3.608712 0.000000 1.858716 2.337411 2.489263 3.820520 4.452998 4.418629 4.656005 4.616074 1.531139 0.000000 5.312955 2.815964 2.450215 2.169917 1.104078 2.721328 3.510245 2.178964 2.869662 4.311701 0.000000 6.819645 3.462375 4.016856 2.146337 1.108754 2.772188 2.812561 2.180751 4.119990 5.515098 1.776188 0.000000 6.807520 3.458714 4.057530 2.172520 2.852965 1.105408 2.783080 4.306632 4.129881 5.500074 3.130115 2.613970 0.000000 5.301665 2.827410 2.487133 2.196712 2.768371 1.101523 3.508224 4.216482 2.884631 4.307870 2.469713 3.078618 1.792313 0.000000 5.714106 2.689045 3.535267 2.189133 3.517445 1.104359 2.788418 4.790251 3.294607 4.376022 3.721119 3.797087 1.787680 1.795738 0.000000 7.401068 3.379994 5.122049 2.175755 2.816427 2.852555 1.104877 3.445452 4.640924 5.697568 3.807630 2.601875 2.643920 3.848088 3.228798 0.000000 6.473162 2.638999 4.741533 2.184057 3.530523 2.736028 1.103535 4.147548 3.961769 4.693746 4.337669 3.797970 3.048258 3.764246 2.522582 1.792491 0.000000 6.424212 2.583498 4.729269 2.191721 2.855268 3.504569 1.102295 2.817738 3.921987 4.626253 3.852351 3.232596 3.822512 4.357902 3.766205 1.792211 1.786045 0.000000 6.480904 4.025961 4.368691 3.556785 2.184113 4.739028 4.147158 1.104646 4.369568 5.386030 2.478565 2.539693 4.974104 4.832047 5.664219 4.307223 5.199299 3.863979 0.000000 5.078486 2.699253 3.487658 2.880101 2.198902 4.281431 3.461789 1.104754 3.068876 3.802634 2.571367 3.107636 4.855947 4.452065 4.961650 4.061193 4.324201 3.008615 1.783075 0.000000 6.699255 3.468520 4.756671 2.941115 2.211591 4.369540 2.870175 1.104703 4.330410 5.212449 3.111603 2.530122 4.579364 4.851161 5.095810 3.046871 3.906619 2.311064 1.782895 1.786276 0.000000 2.427170 2.593818 3.188370 4.067611 5.014767 4.496617 4.683338 5.303598 2.169949 1.100071 4.994872 6.006518 5.579257 4.523619 4.182712 5.755364 4.460978 4.727643 6.183136 4.571186 5.761323 0.000000 2.426755 2.605389 3.182509 4.081615 4.549157 4.995014 4.707422 4.342356 2.170631 1.100300 4.553403 5.637361 6.017449 5.011390 5.041528 5.760217 4.844624 4.418173 5.093951 3.380554 4.831355 1.795228 0.000000 2.0166349 0.5351462 0.5116427 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3865 LenP2D= 13234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.46D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.136036843480 -884.145599363562 -0.009562520082 -884.317077702841 -0.171478339279 -883.697435214730 0.619642488111 -884.350250398314 -0.652815183585 -884.416721151694 -0.066470753380 -884.417641263090 -0.000920111395 -884.417716207725 -0.000074944636 -884.417724542096 -0.000008334371 -884.417893831334 -0.000169289238 -884.417893874146 -0.000000042812 -884.417893888855 -0.000000014709 -884.417894075441 -0.000000186586 -884.417894106586 -0.000000031145 -884.417894107211 -0.000000000625 -884.417894107233 -0.000000000022 -884.417894107236 -0.000000000003 -884.417894107 17 8.816631344949e+02 -3.394882125917e+03 9.734871385924e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23878432e+00 -1.57176415e-01 -7.68232126e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039111196 0.005771560 0.013334307 0.000111486 0.000077423 -0.020937662 -0.013124879 0.002608519 0.066312899 0.003867711 -0.004145680 0.001085949 -0.001734258 0.002519256 0.012728466 -0.004290428 -0.007141227 0.009987482 0.007027109 0.001311301 -0.003777642 0.001332472 0.006047977 -0.002020295 0.009007237 -0.001898010 -0.049890710 0.016121673 -0.002518909 -0.024648148 0.003993224 -0.002239220 -0.004667919 0.001043079 -0.001942511 -0.001880991 0.007242047 0.000219120 0.000582164 0.001071029 0.001905308 0.000450596 -0.000439106 -0.003610425 -0.005441025 0.006166671 -0.000446438 0.002882928 -0.002169216 -0.004879738 0.000069017 -0.000400136 0.003264986 -0.000411779 0.000500278 0.004004358 0.003280135 -0.004161738 0.000909368 -0.002533127 0.004640872 0.000477552 -0.003838415 0.002316436 0.003946020 0.004804690 0.000989635 -0.004240593 0.004529080 0.066312899 0.012680223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -884.428816400347 -884.428932337416 -0.000115937069 -884.428930227661 0.000002109755 -884.428933166183 -0.000002938522 -884.429028999836 -0.000095833652 -884.429029267048 -0.000000267212 -884.429029170999 0.000000096049 -884.429029297003 -0.000000126005 -884.429029312941 -0.000000015938 -884.429029313390 -0.000000000449 -884.429029313444 -0.000000000053 -884.429029313444 0.000000000000 -884.429029313 12 8.810456286627e+02 -3.363792511921e+03 9.583553397185e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -100.693377 -18.808584 -18.769156 -10.041070 -9.981588 -9.970783 -9.902192 -9.896499 -9.893737 -9.889475 -9.171968 -6.998438 -6.983623 -6.983570 -1.010842 -0.938759 -0.781218 -0.751165 -0.677292 -0.655713 -0.635188 -0.576234 -0.552935 -0.474267 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41.526802 41.533257 217.527078 137.017142 29.115641 29.116705 15.957696 15.962392 15.956094 15.957362 15.955379 15.955556 15.957377 21.398397 20.478907 20.498234 20.498219 2.490720 2.792610 2.343671 1.634970 1.459432 2.084544 1.354681 1.444340 1.786303 1.572047 1.301374 1.317815 1.571561 1.036337 1.632961 1.212014 1.567853 1.581050 1.386763 1.394512 1.205021 1.179496 1.428363 1.508458 1.231282 1.784549 2.230810 2.402598 2.353331 2.408246 2.265415 2.595425 2.388743 1.208132 1.056683 1.161712 1.191914 1.192208 1.173923 0.987960 1.087895 1.549961 1.368963 1.398896 1.218442 1.098452 1.307672 1.101456 1.336020 1.252724 1.216750 1.394312 1.381861 1.453147 1.328912 1.965074 1.383280 1.584187 1.535909 1.198581 2.074985 2.157180 1.757418 2.010908 2.180977 2.086352 1.970251 2.052833 2.238876 3.215849 1.749916 2.118852 2.191224 1.852190 2.729493 2.709298 2.824987 2.960241 2.921193 3.006397 2.817490 2.964584 3.002813 2.747626 3.046064 2.820016 3.123421 3.091711 3.125093 2.871220 2.744666 2.653742 2.624920 2.649247 2.696999 2.817683 2.700133 2.793599 2.670866 2.839208 2.893795 2.615154 2.979880 2.713967 5.172740 5.313945 16.519329 16.530594 16.557805 34.759755 57.407131 57.417390 57.386783 57.407886 57.375354 57.394306 57.383305 105.842565 105.847421 561.709415 8.810456286627D+02 PT855S Sat Dec 9 20:35:57 2017 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 Cl O O C C C C C C C H H H H H H H H H H H H H 0.027018 -0.292526 -0.199912 0.409020 -0.422329 -0.758404 -0.763487 -0.714405 0.358663 -0.756500 0.254623 0.212607 0.224198 0.268062 0.224607 0.212597 0.229340 0.244227 0.223837 0.222168 0.223948 0.287268 0.285381 0.00000 -9.97078 -9.90219 -9.89650 -9.89374 -9.88947 -9.17197 -6.99844 -6.98362 -6.98357 -1.01084 -0.93876 -0.78122 -0.75117 -0.67729 -0.65571 -0.63519 -0.57623 -0.55293 -0.47427 -0.44760 -0.44498 -0.42359 -0.41787 -0.39985 -0.38532 -0.37919 -0.36512 -0.35290 -0.34968 -0.34428 -0.32830 -0.32351 -0.30658 -0.29848 -0.29143 -0.26411 -0.25701 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-0.42284 0.30799 -0.46064 -0.33996 -0.10529 0.23049 0.06340 0.80173 -0.24546 -0.57523 -0.69050 0.01143 0.30771 0.09145 -0.23230 -0.05808 0.21216 0.24898 -0.24259 0.44143 0.18565 0.27391 0.05244 -0.39188 -0.26728 -0.63191 -0.09684 0.22314 0.18481 -0.37019 0.34158 0.14222 -0.62314 0.38827 -0.23758 -0.45134 -0.08238 -1.19943 -0.62970 -0.43444 0.50340 0.21649 -0.00898 1.06984 -0.43452 1.88754 0.55541 0.83072 -0.76121 -0.75807 0.09058 -0.08984 0.08586 -0.35783 0.28446 0.15703 -0.15707 -0.31598 -0.03753 0.18431 -0.00377 -0.07307 -0.04112 -0.12842 -0.00684 -0.13877 -0.00522 -0.00760 -0.01082 -0.01441 0.01378 -0.02074 -0.00717 1 Cl 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22403 0.97405 1.01221 1.08663 0.92194 1.78476 1.80294 1.79953 0.22908 0.22769 0.22779 0.69079 0.92172 0.88011 0.62384 0.97119 0.89634 1.13241 0.85927 0.94688 0.91790 0.97969 1.23922 1.19170 0.17100 0.47064 0.39612 1.13254 0.85912 0.97797 0.85836 1.30470 1.01554 1.05420 0.43442 0.37736 0.21061 1.17464 0.81390 0.75722 0.45950 0.67586 0.90937 0.86572 0.01218 -0.02136 -0.01865 1.17428 0.81424 0.72344 0.63427 0.92842 0.84450 0.89442 0.18524 0.03323 0.16102 1.17422 0.81429 0.72406 0.71092 0.93257 0.87391 0.91549 0.21330 0.15145 0.21102 1.17422 0.81426 0.72546 0.70963 0.89755 0.93437 0.88829 0.18186 0.24376 0.16638 1.17424 0.81437 0.72323 0.69335 0.92350 0.87655 0.90773 0.22998 0.15779 0.20322 1.17464 0.81408 0.81015 0.19621 0.83650 0.72858 0.87465 0.00053 0.14508 0.05732 1.17436 0.81409 0.72490 0.84593 0.74310 0.98155 0.89987 0.08356 0.25553 0.18055 0.51034 0.23517 0.51180 0.28654 0.50833 0.27639 0.50716 0.22845 0.50881 0.26879 0.50831 0.28392 0.50958 0.26266 0.51013 0.25020 0.51011 0.26785 0.51056 0.26623 0.51233 0.26995 0.50406 0.20768 0.50408 0.20886 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 Cl O O C C C C C C C H H H H H H H H H H H H H -0.018470 -0.304849 -0.224837 0.371627 -0.393049 -0.721234 -0.735780 -0.703948 0.362259 -0.703436 0.254489 0.201658 0.215287 0.264388 0.222404 0.207770 0.227766 0.239663 0.222037 0.223209 0.217719 0.288263 0.287065 0.00000 1.45462049e+00 -2.31024895e-01 -7.76963206e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6973 -0.5872 -1.9748 4.2326 -73.6857 -65.9147 -69.6506 0.6461 5.5463 -0.2448 -3.9353 3.8356 0.0997 0.6461 5.5463 -0.2448 109.4801 -15.0251 3.8268 21.4189 -10.2295 -0.8434 22.6489 -3.9533 2.0178 -0.3952 -2290.3178 -511.5403 -361.1050 47.6153 -66.6993 44.6230 12.8342 -45.9174 2.6373 -449.3415 -421.0788 -139.4214 3.2443 -13.9254 15.9466 0 -884.4290293 7.645E-9 4.648E-5 -2.9258312,2.8516912,0.0741399,0.4803532,4.123517,-0.1819764 C01 [X(C7H13Cl1O2)] 1.4546205 -0.2310249 -0.7769632 @ 0.000113980 -0.000007766 -0.000022602 0.000057710 -0.000011946 -0.000007026 -0.000007441 0.000016805 0.000222098 -0.000055584 -0.000004268 -0.000046534 0.000025003 0.000027213 0.000043153 -0.000028595 -0.000064173 0.000025809 -0.000009956 -0.000012263 -0.000049618 0.000013094 0.000003889 -0.000028204 0.000005541 0.000014343 -0.000163246 -0.000170296 0.000028521 -0.000001965 0.000007939 0.000010370 -0.000014811 0.000013267 -0.000002336 -0.000025987 -0.000000606 0.000021520 0.000019575 0.000014520 0.000027012 0.000014439 0.000014637 0.000012026 0.000004936 -0.000015078 -0.000009360 0.000012976 -0.000003755 -0.000009762 0.000012891 -0.000002429 -0.000007742 0.000005578 0.000008759 -0.000001437 -0.000016908 -0.000006581 0.000001271 -0.000015339 0.000000183 -0.000013068 -0.000018857 0.000005150 -0.000019437 0.000032809 0.000020537 0.000000587 0.000016832 151.5267 AuxInfo=1/0/N:8,6,7,5,10,9,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s2s3;s1s9;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000225546 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.5267 0 1 AuxInfo=1/0/N:8,6,7,5,10,9,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s2s3;s1s9;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8234.inp" -scrdir="/scratch/" chk=000225546-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 (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| 0.000275 0.000070 0.147268 0.033844 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.627310e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 639.9625399220 134 304 134 44 44 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 23 23 23 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 0 151.5267 AuxInfo=1/0/N:8,6,7,5,10,9,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s2s3;s1s9;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.027493 0.000000 3.077866 2.354422 0.000000 5.369506 1.537839 2.948124 0.000000 5.761440 2.527326 3.100096 1.551336 0.000000 5.724619 2.500273 3.098842 1.541352 2.558483 0.000000 6.407933 2.386091 4.384445 1.537100 2.576326 2.543932 0.000000 5.933392 3.039672 3.846314 2.618054 1.542838 3.965813 3.126549 0.000000 2.823275 1.388240 1.245776 2.551948 3.097552 3.076481 3.723242 3.608712 0.000000 1.858716 2.337410 2.489262 3.820519 4.452997 4.418628 4.656004 4.616074 1.531138 0.000000 5.312955 2.815964 2.450215 2.169916 1.104079 2.721329 3.510244 2.178964 2.869662 4.311700 0.000000 6.819645 3.462375 4.016857 2.146337 1.108755 2.772189 2.812561 2.180751 4.119990 5.515098 1.776188 0.000000 6.807519 3.458713 4.057530 2.172520 2.852965 1.105407 2.783080 4.306632 4.129881 5.500073 3.130115 2.613970 0.000000 5.301665 2.827410 2.487134 2.196712 2.768372 1.101523 3.508224 4.216483 2.884630 4.307869 2.469714 3.078619 1.792313 0.000000 5.714106 2.689045 3.535267 2.189133 3.517445 1.104358 2.788418 4.790251 3.294607 4.376021 3.721119 3.797087 1.787679 1.795737 0.000000 7.401067 3.379994 5.122049 2.175755 2.816427 2.852555 1.104877 3.445452 4.640923 5.697568 3.807629 2.601875 2.643919 3.848088 3.228798 0.000000 6.473161 2.638999 4.741533 2.184057 3.530524 2.736027 1.103535 4.147549 3.961768 4.693745 4.337669 3.797971 3.048258 3.764246 2.522582 1.792492 0.000000 6.424212 2.583497 4.729268 2.191720 2.855267 3.504569 1.102294 2.817738 3.921986 4.626252 3.852350 3.232596 3.822511 4.357902 3.766204 1.792211 1.786045 0.000000 6.480903 4.025961 4.368691 3.556785 2.184113 4.739029 4.147157 1.104646 4.369568 5.386030 2.478564 2.539693 4.974103 4.832047 5.664218 4.307222 5.199299 3.863978 0.000000 5.078486 2.699253 3.487658 2.880101 2.198902 4.281432 3.461789 1.104754 3.068876 3.802634 2.571367 3.107636 4.855947 4.452065 4.961650 4.061193 4.324202 3.008616 1.783075 0.000000 6.699254 3.468520 4.756671 2.941114 2.211590 4.369540 2.870175 1.104702 4.330409 5.212448 3.111602 2.530121 4.579363 4.851161 5.095809 3.046870 3.906619 2.311064 1.782895 1.786275 0.000000 2.427170 2.593818 3.188370 4.067611 5.014767 4.496617 4.683338 5.303598 2.169949 1.100072 4.994872 6.006518 5.579257 4.523619 4.182713 5.755364 4.460978 4.727643 6.183135 4.571186 5.761322 0.000000 2.426755 2.605389 3.182509 4.081615 4.549158 4.995014 4.707422 4.342357 2.170631 1.100300 4.553403 5.637362 6.017449 5.011391 5.041528 5.760217 4.844624 4.418173 5.093951 3.380554 4.831354 1.795228 0.000000 C7H13ClO2 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 0 151.5267 AuxInfo=1/0/N:8,6,7,5,10,9,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s2s3;s1s9;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.0166350 0.5351463 0.5116426 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= 4095 NPrTT= 19949 LenC2= 3865 LenP2D= 13234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.46D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.149478568868 -884.118952956201 0.030525612667 -884.288714770956 -0.169761814754 -883.828519234335 0.460195536621 -884.393206880595 -0.564687646260 -884.427208268822 -0.034001388227 -884.428839687532 -0.001631418710 -884.428975218412 -0.000135530879 -884.428980858056 -0.000005639645 -884.429044940933 -0.000064082876 -884.429045140010 -0.000000199077 -884.429045017332 0.000000122678 -884.429045201011 -0.000000183679 -884.429045224287 -0.000000023276 -884.429045224784 -0.000000000497 -884.429045224842 -0.000000000057 -884.429045224825 0.000000000016 -884.429045225 17 8.810455732872e+02 -3.363792415162e+03 9.583552567278e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147471. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.50D-15 1.39D-09 XBig12= 1.07D+02 4.02D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.50D-15 1.39D-09 XBig12= 4.57D+01 1.68D+00. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 8.05D-02 6.04D-02. 69 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 5.04D-05 1.01D-03. 34 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 5.29D-09 1.14D-05. 3 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 6.39D-13 9.79D-08. 1 vectors produced by pass 6 Test12= 5.50D-15 1.39D-09 XBig12= 1.61D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 314 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.235 3.156 76.598 -5.241 -0.618 81.694 166.363 6.765 109.641 -18.903 -4.639 155.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT670.800S Sat Dec 9 20:38:47 2017 -100.69339 -18.80857 -18.76915 -10.04107 -9.98158 -9.97078 -9.90220 -9.89651 -9.89374 -9.88948 -9.17198 -6.99845 -6.98363 -6.98358 -1.01084 -0.93876 -0.78122 -0.75117 -0.67729 -0.65572 -0.63518 -0.57623 -0.55293 -0.47427 -0.44760 -0.44498 -0.42358 -0.41788 -0.39985 -0.38532 -0.37919 -0.36512 -0.35290 -0.34968 -0.34429 -0.32830 -0.32350 -0.30658 -0.29848 -0.29142 -0.26411 -0.25702 -0.25354 -0.23214 -0.05414 -0.03229 0.05161 0.07231 0.08668 0.09057 0.10896 0.11688 0.12444 0.14014 0.14288 0.15141 0.15575 0.16044 0.16485 0.17679 0.18293 0.18623 0.19157 0.20173 0.20476 0.23351 0.24539 0.25104 0.25795 0.27576 0.28716 0.29434 0.30544 0.32304 0.34022 0.34393 0.35079 0.36339 0.37616 0.38927 0.42912 0.44825 0.46941 0.48859 0.50156 0.51659 0.53999 0.57347 0.60374 0.61869 0.64557 0.68233 0.72413 0.74474 0.83540 0.84131 0.86063 0.86901 0.87405 0.89261 0.94089 0.95255 0.99639 1.03300 1.05268 1.06664 1.07316 1.09225 1.10056 1.13002 1.14866 1.15720 1.17337 1.18060 1.24145 1.25152 1.30932 1.35437 1.66844 1.73874 5.89794 5.90760 5.91562 8.65431 22.35677 22.46443 22.56790 22.59568 22.62512 22.63154 22.65668 41.52681 41.53326 217.52707 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 Cl O O C C C C C C C H H H H H H H H H H H H H -0.018473 -0.304912 -0.224881 0.371736 -0.393307 -0.721168 -0.735846 -0.703893 0.362314 -0.703402 0.254548 0.201688 0.215277 0.264359 0.222381 0.207808 0.227799 0.239683 0.222035 0.223222 0.217713 0.288257 0.287060 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O C C C C C C C -0.018473 -0.304912 -0.224881 0.371736 0.062929 -0.019151 -0.060556 -0.040922 0.362314 -0.128085 0.00000 -1.41746379e+00 -1.58049271e-01 8.59478637e-01 1.12235330e+02 3.15645203e+00 7.65976802e+01 -5.24110653e+00 -6.17504907e-01 8.16944004e+01 -23.9439 -5.5114 0.0017 0.0022 0.0028 5.5252 11.1776 52.4270 64.8542 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.8895 52.0942 64.8174 117.1597 130.3864 183.6026 197.5062 228.9394 240.4369 254.7256 272.3942 329.9423 332.2620 397.7195 441.3120 492.9664 550.7028 644.6426 671.7550 750.8959 778.5922 798.0173 901.1296 913.9411 919.3506 932.9417 992.9184 1007.9189 1061.4926 1070.5350 1112.8562 1146.6942 1171.5136 1213.6505 1243.4528 1278.2108 1300.5515 1354.6694 1378.3077 1393.7998 1396.4341 1421.5034 1449.3489 1465.1699 1468.6211 1471.4179 1480.0257 1487.0659 1496.0556 1662.0443 2987.1541 2988.8859 2991.9510 2997.6452 3058.5460 3059.4151 3082.8503 3083.7853 3087.0205 3095.0466 3104.7619 3112.5196 3135.2035 3.7058 2.8667 3.8113 4.8758 2.3901 1.0823 1.6174 1.4703 2.9078 1.6450 4.3009 2.4827 3.1325 2.7629 2.5159 2.8350 3.0734 5.8210 6.6771 2.9463 1.8072 2.2269 3.5708 1.8321 2.2024 1.5782 1.2792 1.5225 1.4664 2.3961 3.4828 1.1087 2.2451 2.5188 1.9688 1.4415 1.6482 1.4544 1.2287 1.2269 1.2104 1.0862 1.0557 1.0602 1.0683 1.0552 1.0472 1.0522 1.0533 10.1446 1.0379 1.0562 1.0404 1.0386 1.0962 1.0570 1.0990 1.0988 1.1004 1.0992 1.0995 1.1001 1.1075 0.0001 0.0046 0.0094 0.0394 0.0239 0.0215 0.0372 0.0454 0.0990 0.0629 0.1880 0.1592 0.2038 0.2575 0.2887 0.4059 0.5492 1.4252 1.7753 0.9788 0.6455 0.8356 1.7084 0.9016 1.0968 0.8093 0.7430 0.9113 0.9735 1.6179 2.5413 0.8589 1.8154 2.1859 1.7935 1.3876 1.6425 1.5726 1.3753 1.4043 1.3907 1.2932 1.3066 1.3410 1.3576 1.3460 1.3515 1.3709 1.3889 16.5108 5.4567 5.5592 5.4872 5.4988 6.0418 5.8293 6.1538 6.1568 6.1784 6.2038 6.2445 6.2794 6.4142 3.1297 0.0335 6.9316 2.1071 0.1403 0.2422 1.0743 0.0112 0.8126 0.1713 5.5161 3.6004 3.8538 0.8450 4.4915 0.3389 5.0593 1.4696 9.9111 21.2801 7.7899 39.1577 31.0294 8.5375 39.5526 5.1036 4.2452 14.1303 19.6454 5.5923 455.4188 0.0379 6.0750 14.5241 12.2383 26.5625 7.5847 9.6995 32.3809 29.4594 13.3906 31.3396 1.8511 2.4158 20.2299 4.8397 10.6377 24.3825 9.7855 137.6121 28.0593 10.9932 22.5081 26.2921 0.4997 8.2807 18.0629 24.6705 40.9811 51.4662 22.6852 13.4319 2.0572 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.18 0.01 -0.01 -0.05 0.00 0.00 -0.10 0.00 -0.01 0.01 0.01 0.04 0.02 -0.01 -0.08 0.00 0.02 -0.02 0.07 0.01 0.13 0.02 -0.03 0.00 -0.12 0.00 0.02 -0.28 -0.01 0.03 -0.03 -0.02 0.03 0.07 0.01 -0.08 0.05 0.02 -0.07 -0.04 0.02 -0.13 -0.01 0.03 -0.02 0.11 0.01 -0.06 0.07 0.02 0.02 0.07 0.00 0.16 0.02 -0.04 0.15 -0.02 -0.06 0.16 0.07 -0.01 0.15 -0.47 -0.31 -0.07 -0.51 0.27 -0.03 0.00 0.00 -0.02 -0.10 0.01 -0.05 0.15 0.02 -0.02 -0.05 0.01 -0.01 -0.05 0.01 -0.04 -0.05 0.00 -0.02 -0.04 0.01 0.30 -0.02 -0.06 -0.04 0.05 0.01 -0.04 0.09 0.01 -0.15 -0.15 -0.11 -0.09 0.06 0.20 -0.02 0.02 -0.09 0.04 -0.08 0.05 -0.14 -0.07 0.02 -0.02 -0.10 0.00 0.01 -0.01 0.05 -0.07 0.00 -0.03 0.19 -0.04 -0.05 0.42 -0.08 -0.33 0.51 0.07 0.13 -0.06 0.14 0.08 -0.02 0.15 -0.06 0.02 -0.06 0.00 0.01 0.07 0.02 -0.02 0.29 0.03 0.01 0.00 0.02 -0.07 -0.06 -0.04 0.09 -0.04 0.08 0.02 0.01 0.03 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