Gaussian 09 GINC-KIMIK2032 CBGUSER 000032739 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.60906099999994 0 1 AuxInfo=1/0/N:9,10,7,8,11,1,5,6,4,3,2/E:(1,2)(3,4)(7,8)/CRV:9.4,10.1/rA:23ClSS1P4OOCCCCCHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s5;s6;s7;s8;s1s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1984.inp" -scrdir="/scratch/" chk=000032739.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 32 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 3 0 0 1 0 0 0 0 0 0 0 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 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 11 4 5 6 7 8 9 12 13 10 14 15 16 17 18 19 20 21 22 23 1.7715 2.1279 1.8042 1.9619 1.6353 1.6353 1.4179 1.4179 1.5139 1.0935 1.0937 1.5138 1.0937 1.0936 1.0936 1.0951 1.095 1.0935 1.0951 1.095 1.0926 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 3 3 5 4 4 5 5 5 9 9 12 6 6 6 10 10 14 7 7 7 16 16 17 8 8 8 19 19 20 1 1 1 2 2 22 2 4 4 4 4 4 4 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 11 11 11 11 3 5 6 5 6 6 7 8 9 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 22 23 22 23 23 105.1967 118.6228 106.7026 106.7195 112.3586 112.3747 97.8981 120.389 120.3722 109.0066 109.9079 109.5782 109.5439 109.9804 108.8134 109.0091 109.67 109.8664 110.0083 109.5145 108.7621 110.9487 110.5897 110.6222 108.8235 108.8487 106.8949 110.9494 110.6256 110.5768 108.8434 108.8315 106.9012 111.1054 108.1741 108.3523 110.1466 109.9125 109.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 5 5 5 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 11 11 11 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 5 6 1 22 23 7 7 7 8 8 8 9 12 13 10 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 171.9605 -59.9999 43.8827 -179.8972 -60.0476 60.1838 -69.8244 61.7983 -179.9978 69.8346 -61.8142 179.9943 -179.9963 -59.9267 59.6001 -179.9987 -59.5036 59.9914 -179.9476 -59.0913 59.1426 59.7584 -179.3854 -61.1514 -59.7917 61.0645 179.2984 -179.9744 -59.0685 59.1674 59.7386 -179.3554 -61.1196 -59.7474 61.1586 179.3944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 138 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= 5671 NPrTT= 25914 LenC2= 5019 LenP2D= 14885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.12D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00539 0.00581 0.00623 0.01113 0.01457 0.01529 0.02146 0.05385 0.05678 0.05686 0.05714 0.05745 0.05829 0.05852 0.05907 0.09481 0.10373 0.10601 0.11280 0.11521 0.11905 0.12540 0.13305 0.13527 0.13803 0.15894 0.16004 0.16009 0.16023 0.16146 0.16344 0.16732 0.16910 0.17775 0.21121 0.22015 0.22716 0.23374 0.25001 0.26194 0.26831 0.29672 0.31033 0.31079 0.32889 0.34234 0.34240 0.34249 0.34310 0.34403 0.34411 0.34412 0.34442 0.34475 0.34665 0.35174 0.35828 0.38161 0.42512 0.43036 0.44546 0.44845 RFO step: Lambda=-7.82721773D-08. 1 2 3 0.00145254 0.00000142 0.00000000 0.00000116 0.00000007 0.00000007 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 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 3.57590 4.41624 3.51553 3.88957 3.25876 3.27501 2.83142 2.82520 2.88004 2.09090 2.09132 2.88237 2.09252 2.09064 2.08958 2.08337 2.08428 2.08949 2.08363 2.08452 2.07430 2.07544 1.70758 1.97555 1.81359 1.78464 2.11166 2.08928 1.63151 2.06064 2.05753 1.84154 1.89565 1.89718 1.96184 1.94907 1.91553 1.84629 1.89984 1.90251 1.95350 1.95529 1.90446 1.91085 1.92668 1.93495 1.89478 1.89405 1.90178 1.91153 1.93152 1.93787 1.89470 1.89204 1.89520 1.99279 1.84518 1.85797 1.88065 1.92686 1.96065 -3.12440 -0.80151 0.88732 1.68678 -2.55256 -0.40557 -1.31994 0.92214 -3.12703 1.53888 -0.66032 -2.91082 3.12803 -1.04816 1.03526 3.01220 -1.16896 0.90665 3.13068 -1.06759 1.04153 1.06752 -3.13075 -1.02163 -1.09427 0.99064 3.09977 3.13738 -1.05756 1.04845 1.07072 -3.12421 -1.01820 -1.07497 1.01328 3.11930 0.00004 -0.00009 -0.00005 -0.00004 0.00003 -0.00006 0.00007 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00079 -0.00051 -0.00003 0.00017 -0.00016 0.00024 0.00009 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00031 -0.00028 -0.00011 0.00048 0.00007 -0.00010 0.00004 -0.00026 0.00011 -0.00009 -0.00001 -0.00010 0.00013 0.00011 -0.00005 -0.00008 -0.00001 -0.00006 0.00003 0.00012 0.00000 0.00008 0.00007 -0.00012 0.00006 -0.00003 -0.00007 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00012 -0.00002 -0.00042 0.00006 0.00027 -0.00001 -0.00052 -0.00072 -0.00057 -0.00013 -0.00005 0.00014 0.00037 -0.00007 -0.00013 0.00226 0.00228 0.00221 -0.00010 -0.00001 -0.00013 0.00020 0.00018 0.00013 -0.00067 -0.00050 -0.00062 -0.00067 -0.00050 -0.00062 -0.00079 -0.00062 -0.00073 0.00011 0.00010 0.00011 0.00016 0.00015 0.00016 0.00005 0.00004 0.00005 0.00012 -0.00021 0.00005 -0.00005 0.00001 -0.00009 0.00005 0.00008 -0.00005 -0.00001 0.00001 -0.00006 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00004 -0.00019 0.00007 -0.00004 0.00008 0.00012 -0.00003 -0.00002 0.00004 -0.00004 -0.00006 0.00007 -0.00003 0.00003 0.00002 -0.00003 0.00007 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00005 0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00011 0.00009 0.00001 0.00001 -0.00002 -0.00027 -0.00026 -0.00028 0.00008 -0.00004 -0.00006 0.00057 0.00043 0.00060 -0.00014 0.00006 -0.00008 -0.00017 -0.00025 -0.00022 0.00049 0.00051 0.00055 0.00000 -0.00003 0.00000 0.00012 0.00009 0.00011 0.00009 0.00006 0.00008 0.00017 0.00015 0.00016 0.00010 0.00008 0.00009 0.00011 0.00009 0.00010 0.00035 -0.00100 -0.00046 -0.00009 0.00018 -0.00024 0.00029 0.00016 -0.00006 0.00000 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00036 -0.00046 -0.00004 0.00044 0.00015 0.00002 0.00002 -0.00028 0.00015 -0.00013 -0.00007 -0.00003 0.00010 0.00014 -0.00003 -0.00010 0.00005 -0.00009 0.00003 0.00010 0.00000 0.00007 0.00002 -0.00009 0.00007 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00004 0.00013 -0.00013 -0.00033 0.00007 0.00027 -0.00004 -0.00079 -0.00097 -0.00084 -0.00005 -0.00009 0.00009 0.00093 0.00036 0.00047 0.00212 0.00235 0.00213 -0.00027 -0.00026 -0.00036 0.00069 0.00069 0.00068 -0.00067 -0.00053 -0.00062 -0.00056 -0.00042 -0.00051 -0.00070 -0.00056 -0.00065 0.00028 0.00025 0.00027 0.00026 0.00023 0.00025 0.00016 0.00013 0.00016 3.57625 4.41524 3.51507 3.88948 3.25894 3.27477 2.83171 2.82536 2.87998 2.09091 2.09135 2.88234 2.09251 2.09062 2.08957 2.08337 2.08431 2.08950 2.08364 2.08452 2.07431 2.07544 1.70794 1.97508 1.81355 1.78508 2.11181 2.08930 1.63153 2.06036 2.05768 1.84141 1.89557 1.89716 1.96194 1.94921 1.91550 1.84619 1.89990 1.90242 1.95353 1.95539 1.90447 1.91092 1.92670 1.93486 1.89485 1.89402 1.90175 1.91152 1.93150 1.93786 1.89470 1.89206 1.89524 1.99292 1.84505 1.85765 1.88072 1.92713 1.96061 -3.12520 -0.80249 0.88647 1.68674 -2.55265 -0.40549 -1.31901 0.92250 -3.12655 1.54099 -0.65797 -2.90869 3.12776 -1.04842 1.03491 3.01289 -1.16827 0.90732 3.13001 -1.06812 1.04091 1.06696 -3.13117 -1.02213 -1.09498 0.99008 3.09911 3.13765 -1.05731 1.04872 1.07098 -3.12398 -1.01795 -1.07481 1.01342 3.11945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000019 0.005325 0.001453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.751284e-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 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 11 4 5 6 7 8 9 12 13 10 14 15 16 17 18 19 20 21 22 23 1.8923 2.337 1.8603 2.0583 1.7245 1.7331 1.4983 1.495 1.5241 1.1065 1.1067 1.5253 1.1073 1.1063 1.1058 1.1025 1.103 1.1057 1.1026 1.1031 1.0977 1.0983 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 2 2 2 3 3 5 4 4 5 5 5 9 9 12 6 6 6 10 10 14 7 7 7 16 16 17 8 8 8 19 19 20 1 1 1 2 2 22 2 4 4 4 4 4 4 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 11 11 11 11 3 5 6 5 6 6 7 8 9 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 22 23 22 23 23 97.8372 113.1905 103.9111 102.2525 120.9892 119.7072 93.4789 118.0661 117.8877 105.5125 108.6125 108.7007 112.4053 111.6733 109.7516 105.7849 108.8531 109.0058 111.9272 112.0298 109.1178 109.4838 110.3907 110.8643 108.5628 108.5211 108.964 109.5227 110.6682 111.0317 108.5586 108.4062 108.5868 114.1783 105.7209 106.454 107.7532 110.4008 112.3369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 5 5 5 12 12 12 13 13 13 6 6 6 14 14 14 15 15 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 4 4 11 11 11 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 5 6 1 22 23 7 7 7 8 8 8 9 12 13 10 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 -179.0151 -45.9233 50.8395 96.6456 -146.251 -23.2377 -75.6271 52.8348 -179.1653 88.1712 -37.8334 -166.7779 179.2231 -60.0549 59.3163 172.5865 -66.9766 51.9472 179.3746 -61.1686 59.6755 61.1642 -179.379 -58.5349 -62.6973 56.7594 177.6036 179.7583 -60.5936 60.072 61.3477 -179.0043 -58.3387 -61.5911 58.0569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.60906099999994 AuxInfo=1/0/N:9,10,7,8,11,1,5,6,4,3,2/E:(1,2)(3,4)(7,8)/CRV:9.4,10.1/rA:23ClSS1P4OOCCCCCHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s5;s6;s7;s8;s1s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.948745 0.000000 6.429796 3.517989 0.000000 4.768080 2.127867 1.961851 0.000000 5.148327 3.033537 2.994004 1.635336 0.000000 5.016445 3.033801 2.994219 1.635256 2.466439 0.000000 5.604673 3.566006 3.506207 2.651521 1.417864 3.837187 0.000000 5.348759 3.566249 3.506416 2.651296 3.837193 1.417945 5.154627 0.000000 6.398051 4.847265 4.854343 3.946456 2.387526 4.792394 1.513878 6.195034 0.000000 6.093241 4.847499 4.854591 3.946320 4.792585 2.387601 6.195163 1.513845 7.000985 0.000000 1.771496 1.804202 4.946802 3.129804 3.491074 3.314521 4.191576 3.880384 5.057349 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 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AuxInfo=1/0/N:9,10,7,8,5,6,4,3;11,1,2/E:(1,2)(3,4)(5,6);/CRV:8.1;3.1/rA:23ClS1S1POOCCCCCHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7;s8;s1s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.150439 0.000000 6.048343 3.672368 0.000000 4.241624 2.336975 2.058271 0.000000 3.636567 3.220712 3.296251 1.724461 0.000000 4.701178 3.191237 3.282602 1.733062 2.517930 0.000000 3.756800 3.788460 3.770547 2.765870 1.498322 3.967145 0.000000 5.925710 3.917134 3.623453 2.768110 3.946352 1.495031 5.337868 0.000000 4.015491 4.998382 5.177480 4.040355 2.406065 4.855803 1.524050 6.314882 0.000000 6.634062 5.140206 5.031915 4.044910 4.835366 2.408786 6.316881 1.525287 7.037639 0.000000 1.892283 1.860340 5.051400 3.179305 3.307266 3.327920 4.034409 4.295647 4.753351 5.063547 0.000000 4.792402 4.318290 3.332906 2.985400 2.127785 4.349061 1.106459 5.572090 2.198287 6.642338 4.911448 0.000000 3.158666 3.263045 4.017141 2.980920 2.129086 4.338003 1.106681 5.656614 2.189353 6.739701 3.609138 1.810142 0.000000 5.820983 3.506331 3.877251 3.046803 4.428909 2.128654 5.732654 1.107315 6.816847 2.194098 4.027187 6.017745 5.846395 0.000000 6.663554 4.418797 3.108613 2.927890 4.222454 2.129870 5.496249 1.106319 6.562381 2.194615 5.113276 5.508883 5.892556 1.803474 0.000000 4.560598 5.684082 5.805034 4.899004 3.382524 5.883937 2.160930 7.323944 1.105759 8.111601 5.540283 2.542015 2.541282 7.784860 7.516185 0.000000 3.290619 4.902603 5.766553 4.296714 2.654121 4.875700 2.170027 6.370267 1.102472 6.969304 4.262603 3.107539 2.515632 6.805789 6.794424 1.792850 0.000000 4.866170 5.661065 5.328405 4.303435 2.648643 4.879084 2.176372 6.291610 1.102952 6.865291 5.399058 2.545006 3.105844 6.950938 6.465898 1.792772 1.795067 0.000000 7.596257 5.877121 5.611750 4.900994 5.857640 3.383955 7.318723 2.162478 8.103824 1.105713 5.930185 7.577677 7.712520 2.538280 2.540839 9.167183 8.061888 7.924861 0.000000 6.969254 5.734026 5.184417 4.266822 4.770933 2.657870 6.234438 2.174730 6.800942 1.102611 5.594310 6.502802 6.821805 3.107730 2.534314 7.879517 6.793745 6.462074 1.792878 0.000000 6.174680 5.072697 5.679639 4.351721 4.954260 2.659075 6.443487 2.179665 7.044873 1.103080 4.631339 6.937889 6.783820 2.540793 3.111366 8.134399 6.804142 6.943357 1.791542 1.791057 0.000000 2.431299 2.431268 5.875257 4.098327 4.390769 4.055776 5.117077 4.762248 5.802370 5.410190 1.097675 5.984143 4.620479 4.291830 5.660322 6.556017 5.235879 6.459614 6.158571 6.079784 4.842622 0.000000 2.442181 2.468096 4.952424 2.933073 2.914184 2.601023 3.957199 3.665543 4.542894 4.225105 1.098274 4.838046 3.834689 3.616492 4.558933 5.474801 4.040764 4.987811 5.170736 4.656268 3.745846 1.824127 0.000000 0.6539298 0.4203176 0.3510190 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= 156 156 156 156 156 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 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 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 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= 5671 NPrTT= 25914 LenC2= 5026 LenP2D= 14846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.58D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1944.46935707639 -1944.43059876882 0.038758307566 -1944.73900375922 -0.308404990398 -1944.75154409211 -0.012540332887 -1944.79320965462 -0.041665562516 -1944.79624814594 -0.003038491320 -1944.79665572388 -0.000407577934 -1944.79669429552 -0.000038571644 -1944.79669514771 -0.000000852192 -1944.79678581822 -0.000090670510 -1944.79678619591 -0.000000377687 -1944.79678605692 0.000000138989 -1944.79678629538 -0.000000238464 -1944.79678629883 -0.000000003442 -1944.79678629965 -0.000000000827 -1944.79678629965 0.000000000001 -1944.79678629973 -0.000000000082 -1944.79678629969 0.000000000046 -1944.79678630 18 1.939972987922e+03 -6.837350716403e+03 1.837943064356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52944857e-01 3.65029871e-01 -9.22239585e-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 16 16 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006952180 0.034059316 0.009035959 0.000349736 0.024154335 0.052379145 -0.005461940 -0.025947321 0.042652219 -0.004829660 -0.018669186 0.017920516 -0.000730406 0.002822445 -0.050381474 0.003400814 0.002704957 -0.050766761 -0.030657727 0.005176076 0.006883665 0.029989711 -0.007896451 0.006881412 0.004481758 -0.001505887 -0.008273781 -0.004608137 0.000354892 -0.008198390 -0.000575202 -0.019180767 -0.038214336 -0.001636842 -0.005628138 0.008323010 -0.000717661 0.008907257 0.006464595 0.004482564 0.008046414 0.006849803 -0.000800103 -0.005439515 0.008393824 -0.005773543 0.001567554 0.003132455 0.000614337 0.005215966 -0.003787622 -0.001136178 -0.005727516 -0.001289752 0.005933340 -0.000784071 0.003110359 -0.001183052 -0.005594253 -0.001220763 0.001469438 0.005043242 -0.003996502 0.002684440 -0.001661846 -0.002467931 -0.002247867 -0.000017504 -0.003429647 0.052379145 0.016036031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1944.84190489634 -1944.84196582293 -0.000060926594 -1944.84196594699 -0.000000124055 -1944.84196624027 -0.000000293282 -1944.84196646458 -0.000000224313 -1944.84196648752 -0.000000022940 -1944.84196648853 -0.000000001012 -1944.84196648896 -0.000000000431 -1944.84196648899 -0.000000000027 -1944.84196648896 0.000000000034 -1944.84196649 10 1.938609396709e+03 -6.796957583938e+03 1.819111155429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 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 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 -100.697231 -88.117150 -88.078553 -76.505025 -18.812596 -18.810238 -9.990089 -9.970994 -9.964783 -9.904217 -9.895369 -9.175785 -7.717433 -7.679053 -7.001724 -6.988052 -6.987532 -6.475712 -5.740363 -5.736283 -5.727028 -5.705494 -5.691813 -5.691376 -4.692466 -4.691735 -4.690990 -0.975603 -0.942635 -0.785706 -0.730059 -0.700500 -0.693196 -0.678290 -0.596156 -0.583191 -0.564069 -0.527148 -0.467723 -0.454214 -0.435538 -0.434206 -0.427320 -0.391073 -0.381366 -0.374961 -0.374562 -0.356235 -0.349054 -0.344801 -0.336027 -0.321741 -0.315482 -0.301897 -0.266608 -0.265029 -0.263159 -0.256100 -0.241075 -0.226733 -0.225747 -0.118396 -0.058359 -0.044384 -0.036845 -0.011328 0.017570 0.071538 0.074663 0.091156 0.099022 0.107992 0.113567 0.122397 0.154798 0.155629 0.158809 0.163287 0.165788 0.178129 0.182357 0.185420 0.190148 0.225131 0.240204 0.249976 0.262674 0.264367 0.265516 0.272171 0.276009 0.283388 0.291009 0.317504 0.329417 0.346995 0.395562 0.415240 0.430683 0.459148 0.470547 0.491694 0.516867 0.549751 0.555560 0.581899 0.603049 0.605992 0.619195 0.635593 0.657450 0.690627 0.707804 0.748006 0.763348 0.784784 0.796800 0.825143 0.854852 0.874648 0.889755 0.900970 0.929992 0.946148 0.972297 1.026620 1.035226 1.061303 1.068556 1.070702 1.082132 1.095344 1.105153 1.150767 1.168220 1.235347 1.256730 1.541300 1.610276 4.588974 4.626921 4.746234 5.094576 5.103570 5.113890 5.126264 5.159502 5.207594 5.888210 5.905611 5.926512 6.237311 7.264568 7.302087 8.636811 22.463523 22.471019 22.475979 22.604449 22.613686 41.412449 41.475583 166.602976 191.450233 191.529641 217.500916 137.017134 121.096195 121.096309 106.132566 29.118061 29.117819 15.957996 15.960485 15.960414 15.956657 15.956550 21.398395 18.393508 18.393003 20.479581 20.497418 20.498120 15.607430 17.454490 17.460824 17.473689 17.448374 17.469595 17.470306 14.671005 14.673782 14.676893 2.532671 2.654232 2.316808 2.004355 2.240163 1.634529 2.199338 1.914659 1.900213 1.534230 2.002803 1.730903 1.288321 1.072534 1.721925 1.105708 1.716448 1.681892 1.487490 1.706485 1.437314 1.537147 1.324668 1.218194 1.332043 1.872940 2.090563 2.237137 2.213954 2.187646 2.220458 2.014938 1.898253 1.837136 2.950374 2.440001 2.553068 2.577592 2.244406 2.386409 1.795347 2.007830 1.173881 1.202111 1.175473 1.445849 1.307418 1.197073 1.089853 1.271012 1.305087 1.051665 1.135487 1.256523 1.084158 1.289551 1.222375 1.342572 1.371094 1.490100 1.520746 1.477200 1.380837 1.405453 1.277004 1.264320 1.898873 2.047498 1.565055 2.836195 2.412229 2.745673 2.655514 2.712082 2.614467 2.458334 2.697245 2.808716 3.027782 2.795304 2.680361 2.459677 2.995030 2.958271 3.021020 2.892388 3.081778 2.785193 2.641478 2.645270 2.900384 3.142889 3.040237 2.730969 3.046615 3.100323 3.032694 2.909697 2.946343 2.833024 2.528753 2.594891 2.579308 2.674460 2.680069 2.716032 2.910873 3.184186 2.725089 2.910952 4.754177 5.130003 11.923093 11.491244 11.476880 13.828657 13.835584 13.869968 13.839932 13.818177 13.750615 16.519707 16.581317 16.525779 25.380309 29.505497 29.672213 34.730496 57.404571 57.393749 57.402454 57.381900 57.382222 105.852752 105.849324 431.446019 494.962264 495.093054 561.684440 1.938609396709D+03 PT3013.400S 2017-04-30T19:19:11.000+02:00 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 S S P O O C C C C C H H H H H H H H H H H H 0.044183 0.125603 -0.171927 0.498006 -0.441888 -0.447110 -0.211929 -0.216748 -0.659896 -0.659217 -0.770462 0.236700 0.215241 0.210266 0.241413 0.215303 0.224277 0.239058 0.216159 0.240846 0.223058 0.322909 0.326155 0.00000 -18.81024 -9.99009 -9.97099 -9.96478 -9.90422 -9.89537 -9.17578 -7.71743 -7.67905 -7.00172 -6.98805 -6.98753 -6.47571 -5.74036 -5.73628 -5.72703 -5.70549 -5.69181 -5.69138 -4.69247 -4.69173 -4.69099 -0.97560 -0.94264 -0.78571 -0.73006 -0.70050 -0.69320 -0.67829 -0.59616 -0.58319 -0.56407 -0.52715 -0.46772 -0.45421 -0.43554 -0.43421 -0.42732 -0.39107 -0.38137 -0.37496 -0.37456 -0.35623 -0.34905 -0.34480 -0.33603 -0.32174 -0.31548 -0.30190 -0.26661 -0.26503 -0.26316 -0.25610 -0.24107 -0.22673 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0.00842 0.02797 0.03720 -0.00121 0.02701 -0.01121 -0.00170 0.00037 0.00104 -0.00165 0.00570 0.00158 0.00536 0.00731 0.00002 0.00001 -0.00001 0.00010 -0.00035 -0.00030 0.00446 -0.00032 -0.00031 -0.00021 -0.00013 0.00049 0.00027 -0.00009 0.00061 0.00026 0.00131 0.00149 0.00249 0.00056 -0.00040 -0.00022 -0.00005 0.00007 -0.00049 0.00081 0.00045 0.00629 -0.00439 -0.02921 -0.00424 -0.00570 0.00195 -0.00213 -0.00087 0.00974 0.00420 0.00999 0.00103 -0.06221 -0.02169 0.00258 -0.05209 0.08191 -0.01517 -0.00895 0.01167 0.05180 0.05518 0.01726 -0.01455 -0.04220 -0.03403 -0.00828 0.05579 -0.07621 0.06081 0.12730 -0.01536 0.00858 0.01972 0.16305 -0.08957 -0.03719 0.14562 -0.10818 0.04667 0.14831 0.07452 -0.25448 0.01013 -0.22981 -0.95784 -1.07864 -0.63418 0.81284 -1.09301 -0.72282 -0.28597 0.14521 -0.36270 -0.08591 -0.22203 -0.51479 -0.06314 0.78224 0.24809 0.06292 0.05898 0.03753 -0.02328 0.02534 0.37963 0.18806 0.09747 -0.13084 -0.03272 -0.14097 -0.01704 -0.35583 -0.38761 -0.31453 -0.20655 -0.10661 0.09797 -0.17788 0.15928 0.19333 -0.06860 0.13115 -0.05517 0.00990 -0.65254 0.12187 -0.59703 0.22568 -0.02538 -0.36030 -0.73829 -0.43484 0.00394 -0.47331 -0.47556 -0.00722 0.42572 0.63234 -0.32765 0.44130 -0.45775 -0.25484 0.43811 -0.52265 1.35780 1.70940 -1.21104 -0.03696 0.03683 -0.05060 0.21925 -0.02921 -0.00081 0.06120 0.07071 0.05813 -0.06636 -0.00399 -0.19070 -0.14864 -0.09386 -0.08601 -0.08882 -0.10232 0.01331 -0.01040 -0.03512 0.01560 -0.18336 0.08206 0.00398 -0.00276 -0.00700 0.02288 -0.01973 0.00210 -0.00213 -0.00601 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.22402 0.97414 1.01240 1.08394 0.92256 1.78779 1.79838 1.80087 0.22886 0.22815 0.22815 0.72873 0.86200 0.89174 0.67646 0.89556 0.95402 0.74115 1.22719 0.97943 1.00766 1.08977 0.87948 1.80883 1.79037 1.79342 0.20992 0.21287 0.21191 0.82360 0.58125 0.63105 0.94010 0.49150 0.48269 0.74115 1.22720 0.97907 1.00893 1.08590 0.92735 1.80393 1.79557 1.79320 0.21112 0.21241 0.21240 0.75318 0.64838 0.62277 0.90282 0.65840 0.63010 0.74239 1.22708 0.95688 1.02445 1.01477 0.61546 1.82770 1.82995 1.82846 0.16654 0.16486 0.16459 0.51833 0.55837 0.55616 0.39285 0.52027 0.27874 1.13252 0.85928 0.94653 0.96808 0.98257 1.29508 1.09486 0.25577 0.49458 0.42898 1.13251 0.85930 0.94462 0.96570 1.00829 1.26495 1.10130 0.28970 0.47140 0.43257 1.17448 0.81424 0.75217 0.60527 0.67530 0.96424 0.92368 0.01355 0.18225 0.11515 1.17447 0.81426 0.75107 0.60138 0.71302 0.92875 0.92322 0.03359 0.16680 0.11301 1.17422 0.81437 0.72788 0.67715 0.90113 0.94142 0.87725 0.17237 0.22961 0.13721 1.17422 0.81438 0.72785 0.67563 0.90762 0.93311 0.87766 0.18154 0.22234 0.13412 1.17447 0.81419 0.72772 0.88463 0.78786 0.92863 0.86459 0.17438 0.21380 0.16984 0.51289 0.25290 0.51149 0.25598 0.51368 0.26424 0.51132 0.25005 0.50603 0.28330 0.50694 0.24811 0.50810 0.25874 0.50598 0.28054 0.50775 0.25228 0.50857 0.26182 0.50535 0.18160 0.50044 0.15662 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 S S P O O C C C C C H H H H H H H H H H H H -0.041622 0.097815 -0.213914 0.612140 -0.458259 -0.470336 -0.220333 -0.219570 -0.652612 -0.648472 -0.740108 0.234211 0.232532 0.222080 0.238627 0.210676 0.244950 0.233152 0.213477 0.239963 0.229609 0.313055 0.342940 0.00000 7.03335974e-01 -6.27153009e-02 -5.36474202e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7877 -0.1594 -1.3636 2.2540 -80.5220 -101.3051 -104.9737 -0.0384 -1.1846 2.6162 15.0783 -5.7049 -9.3734 -0.0384 -1.1846 2.6162 34.3016 -45.0091 -80.0815 40.6362 -22.5911 -27.7751 15.7007 -8.8277 -27.0673 -2.8792 -1700.4886 -1967.4541 -989.8340 211.1467 -24.9391 289.7954 196.2371 -26.7036 177.8945 -599.1359 -472.1991 -497.9177 56.6553 -15.1162 85.0550 0 -1944.8419665 8.226E-9 3.236E-5 11.2103394,-4.2414166,-6.9689228,-0.0285649,-0.8807245,1.9450833 C01 [X(C5H12Cl1O2P1S2)] 0.703336 -0.0627153 -0.5364742 @ -0.000031115 0.000025169 0.000002407 -0.000019575 -0.000081673 -0.000046576 0.000013604 0.000020181 -0.000027497 0.000084506 0.000028508 0.000022780 0.000047918 -0.000011710 -0.000068924 -0.000091526 0.000016921 0.000004152 -0.000085409 0.000017026 0.000026653 0.000064592 -0.000030499 0.000003330 0.000004563 0.000018658 0.000021959 -0.000008108 0.000015758 -0.000022593 0.000046562 -0.000050570 0.000102669 0.000008132 -0.000005707 0.000006502 0.000008221 -0.000008246 0.000024543 -0.000004453 -0.000009394 -0.000010349 -0.000004853 -0.000005930 -0.000028643 0.000000893 0.000000740 0.000011668 -0.000000533 0.000012023 0.000016615 -0.000001341 0.000007916 0.000000938 -0.000003814 0.000001707 -0.000026901 -0.000006439 0.000009891 -0.000024756 -0.000003273 0.000012891 -0.000011440 -0.000003677 0.000002290 0.000023907 -0.000014876 0.000014048 -0.000000444 222.60906099999994 AuxInfo=1/0/N:9,10,7,8,5,6,4,3;11,1,2/E:(1,2)(3,4)(5,6);/CRV:8.1;3.1/rA:23ClS1S1POOCCCCCHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7;s8;s1s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000032739 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C5H12ClO2PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.60906099999994 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,4,3;11,1,2/E:(1,2)(3,4)(5,6);/CRV:8.1;3.1/rA:23ClS1S1POOCCCCCHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7;s8;s1s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-954.inp" -scrdir="/scratch/" chk=000032739-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 000032739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 32 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 3 0 0 1 0 0 0 0 0 0 0 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| 0.000187 0.000070 0.091389 0.035908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.093685e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1094.3950999296 166 360 166 61 61 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 0 222.60906099999994 AuxInfo=1/0/N:9,10,7,8,5,6,4,3;11,1,2/E:(1,2)(3,4)(5,6);/CRV:8.1;3.1/rA:23ClS1S1POOCCCCCHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7;s8;s1s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.150438 0.000000 6.048343 3.672369 0.000000 4.241624 2.336976 2.058272 0.000000 3.636567 3.220712 3.296250 1.724461 0.000000 4.701178 3.191237 3.282602 1.733062 2.517930 0.000000 3.756799 3.788460 3.770547 2.765870 1.498322 3.967145 0.000000 5.925710 3.917134 3.623453 2.768109 3.946351 1.495030 5.337868 0.000000 4.015491 4.998382 5.177480 4.040355 2.406065 4.855803 1.524050 6.314881 0.000000 6.634062 5.140205 5.031914 4.044909 4.835365 2.408785 6.316880 1.525287 7.037638 0.000000 1.892283 1.860339 5.051401 3.179305 3.307267 3.327920 4.034410 4.295647 4.753352 5.063547 0.000000 4.792402 4.318291 3.332907 2.985401 2.127785 4.349061 1.106459 5.572091 2.198286 6.642338 4.911448 0.000000 3.158665 3.263045 4.017141 2.980921 2.129086 4.338003 1.106682 5.656614 2.189354 6.739701 3.609138 1.810142 0.000000 5.820983 3.506331 3.877251 3.046802 4.428908 2.128654 5.732654 1.107315 6.816846 2.194098 4.027187 6.017746 5.846396 0.000000 6.663554 4.418797 3.108612 2.927890 4.222454 2.129870 5.496249 1.106319 6.562380 2.194615 5.113277 5.508883 5.892556 1.803475 0.000000 4.560597 5.684083 5.805035 4.899005 3.382525 5.883938 2.160931 7.323945 1.105760 8.111601 5.540284 2.542015 2.541283 7.784860 7.516186 0.000000 3.290618 4.902603 5.766553 4.296714 2.654121 4.875700 2.170027 6.370266 1.102472 6.969304 4.262603 3.107539 2.515633 6.805789 6.794423 1.792851 0.000000 4.866170 5.661065 5.328405 4.303435 2.648644 4.879085 2.176372 6.291610 1.102952 6.865291 5.399058 2.545006 3.105845 6.950939 6.465899 1.792772 1.795067 0.000000 7.596257 5.877121 5.611749 4.900993 5.857640 3.383955 7.318723 2.162478 8.103824 1.105713 5.930185 7.577677 7.712520 2.538281 2.540839 9.167184 8.061888 7.924862 0.000000 6.969254 5.734026 5.184417 4.266821 4.770932 2.657871 6.234437 2.174731 6.800942 1.102612 5.594310 6.502802 6.821806 3.107730 2.534314 7.879518 6.793745 6.462074 1.792879 0.000000 6.174680 5.072697 5.679639 4.351721 4.954259 2.659075 6.443487 2.179666 7.044872 1.103080 4.631338 6.937889 6.783820 2.540793 3.111367 8.134400 6.804141 6.943357 1.791543 1.791058 0.000000 2.431300 2.431268 5.875257 4.098327 4.390769 4.055776 5.117077 4.762247 5.802370 5.410189 1.097675 5.984143 4.620480 4.291830 5.660323 6.556017 5.235879 6.459615 6.158571 6.079785 4.842621 0.000000 2.442181 2.468095 4.952424 2.933072 2.914184 2.601023 3.957198 3.665543 4.542894 4.225104 1.098274 4.838046 3.834689 3.616491 4.558933 5.474801 4.040764 4.987811 5.170736 4.656268 3.745846 1.824126 0.000000 C5H12ClO2PS2 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 0 222.60906099999994 AuxInfo=1/0/N:9,10,7,8,5,6,4,3;11,1,2/E:(1,2)(3,4)(5,6);/CRV:8.1;3.1/rA:23ClS1S1POOCCCCCHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7;s8;s1s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6539299 0.4203176 0.3510191 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= 5671 NPrTT= 25914 LenC2= 5026 LenP2D= 14846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.58D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1944.51670341415 -1944.37014231384 0.146561100313 -1944.68827516766 -0.318132853821 -1944.68004286927 0.008232298391 -1944.82618207140 -0.146139202139 -1944.83893005728 -0.012747985880 -1944.84164696743 -0.002716910146 -1944.84198311172 -0.000336144287 -1944.84199393145 -0.000010819737 -1944.84199658294 -0.000002651483 -1944.84188181648 0.000114766455 -1944.84188199086 -0.000000174382 -1944.84188199555 -0.000000004683 -1944.84188229829 -0.000000302740 -1944.84188233345 -0.000000035158 -1944.84188233408 -0.000000000632 -1944.84188233436 -0.000000000286 -1944.84188233438 -0.000000000019 -1944.84188233440 -0.000000000015 -1944.84188233 19 1.938609883299e+03 -6.796958419337e+03 1.819111553775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406224. 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= 13861 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= 8.90D-15 1.39D-09 XBig12= 2.80D+02 4.84D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.90D-15 1.39D-09 XBig12= 1.42D+02 2.18D+00. 69 vectors produced by pass 2 Test12= 8.90D-15 1.39D-09 XBig12= 1.07D+00 1.40D-01. 69 vectors produced by pass 3 Test12= 8.90D-15 1.39D-09 XBig12= 9.13D-04 3.29D-03. 42 vectors produced by pass 4 Test12= 8.90D-15 1.39D-09 XBig12= 6.64D-08 2.90D-05. 7 vectors produced by pass 5 Test12= 8.90D-15 1.39D-09 XBig12= 8.46D-12 4.33D-07. 3 vectors produced by pass 6 Test12= 8.90D-15 1.39D-09 XBig12= 2.10D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 328 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.048 14.124 141.364 -10.356 -6.122 111.807 282.951 76.757 285.679 -35.689 -23.788 237.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT814.100S 2017-04-30T19:22:50.000+02:00 -100.69724 -88.11713 -88.07853 -76.50501 -18.81260 -18.81023 -9.99008 -9.97100 -9.96478 -9.90422 -9.89537 -9.17580 -7.71741 -7.67903 -7.00174 -6.98806 -6.98754 -6.47570 -5.74034 -5.73626 -5.72701 -5.70547 -5.69179 -5.69135 -4.69245 -4.69172 -4.69098 -0.97561 -0.94264 -0.78571 -0.73006 -0.70050 -0.69320 -0.67828 -0.59616 -0.58319 -0.56407 -0.52715 -0.46772 -0.45421 -0.43554 -0.43420 -0.42732 -0.39107 -0.38137 -0.37496 -0.37456 -0.35623 -0.34905 -0.34480 -0.33603 -0.32174 -0.31548 -0.30190 -0.26661 -0.26504 -0.26317 -0.25610 -0.24106 -0.22672 -0.22573 -0.11839 -0.05835 -0.04437 -0.03683 -0.01132 0.01757 0.07156 0.07468 0.09115 0.09902 0.10799 0.11356 0.12240 0.15480 0.15563 0.15881 0.16329 0.16578 0.17811 0.18236 0.18542 0.19015 0.22506 0.24025 0.24998 0.26270 0.26439 0.26553 0.27217 0.27602 0.28338 0.29104 0.31754 0.32943 0.34700 0.39558 0.41526 0.43071 0.45916 0.47058 0.49173 0.51694 0.54979 0.55561 0.58192 0.60310 0.60600 0.61923 0.63559 0.65745 0.69061 0.70779 0.74804 0.76336 0.78478 0.79678 0.82516 0.85486 0.87465 0.88975 0.90097 0.92998 0.94614 0.97231 1.02662 1.03522 1.06129 1.06855 1.07070 1.08212 1.09534 1.10515 1.15074 1.16821 1.23535 1.25673 1.54129 1.61028 4.58897 4.62692 4.74628 5.09459 5.10360 5.11391 5.12632 5.15950 5.20761 5.88818 5.90561 5.92649 6.23734 7.26460 7.30211 8.63680 22.46351 22.47102 22.47598 22.60444 22.61369 41.41245 41.47558 166.60300 191.45026 191.52966 217.50090 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 S S P O O C C C C C H H H H H H H H H H H H -0.041662 0.097684 -0.214104 0.612552 -0.458328 -0.470446 -0.220240 -0.219527 -0.652664 -0.648449 -0.739907 0.234193 0.232507 0.222058 0.238582 0.210683 0.244960 0.233165 0.213480 0.239957 0.229611 0.313012 0.342883 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl S S P O O C C C C C -0.041662 0.097684 -0.214104 0.612552 -0.458328 -0.470446 0.246460 0.241113 0.036144 0.034599 -0.084012 0.00000 4.06819694e-01 -6.41172473e-01 4.58608873e-01 1.61048002e+02 1.41235212e+01 1.41363769e+02 -1.03561552e+01 -6.12233787e+00 1.11806705e+02 -12.3918 -9.4620 -3.3601 -0.0020 -0.0017 0.0013 20.6821 34.1234 46.3972 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 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