Gaussian 09 GINC-KIMIK2035 CBGUSER 000185084 EM64L-G09RevD.01 11-Oct-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 264.1839705999999 0 1 AuxInfo=1/0/N:12,13,11,9,10,14,8,15,4,5,6,7,3,2,1/E:(9,10,11)/CRV:13.4,14.1/rA:31SS1P4FFFOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;;;;s3;s1;s8;s3;s8;s9;s10;s7;s4s5s6s14;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18375.inp" -scrdir="/scratch/" chk=000185084.chk nprocshared=4 mem=7GB #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 000185084 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 32 31 19 19 19 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 8 3 7 10 15 15 15 14 9 11 16 12 17 18 13 19 20 21 22 23 24 25 26 27 28 29 15 30 31 2.095 1.8757 1.911 1.6884 1.8694 1.3445 1.3443 1.3354 1.4241 1.526 1.5114 1.1184 1.525 1.1101 1.1131 1.5181 1.1085 1.1142 1.101 1.1018 1.0971 1.098 1.0966 1.0971 1.1002 1.1024 1.0995 1.5405 1.108 1.1172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 1 1 1 2 2 7 3 1 1 1 9 9 11 8 8 8 12 12 17 3 3 3 13 13 19 8 8 8 21 21 22 9 9 9 24 24 25 10 10 10 27 27 28 7 7 7 15 15 30 4 4 4 5 5 6 1 3 3 3 3 3 3 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 2 7 10 7 10 10 14 9 11 16 11 16 16 12 17 18 17 18 18 13 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 30 31 30 31 31 5 6 14 6 14 14 105.0155 119.3849 103.3675 100.3779 103.3174 119.3217 110.0234 121.0 103.9387 108.4478 108.5576 113.4306 110.8921 111.1937 112.7946 111.3605 108.4606 110.0826 109.153 104.6333 109.6321 111.3596 109.303 111.0958 110.0395 105.3225 110.8438 112.7504 113.0249 105.5335 106.8462 107.385 112.147 111.0532 111.9077 107.0907 107.0498 107.3103 110.3039 112.9497 113.8024 106.2563 106.1133 106.9103 106.6151 115.8011 103.5208 112.0812 110.3425 108.12 103.425 104.4386 115.093 104.6145 113.8378 114.1752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 8 8 8 3 3 3 1 2 10 1 1 1 2 2 2 7 7 7 3 3 3 1 1 1 11 11 11 16 16 16 1 1 1 9 9 9 16 16 16 8 8 8 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 7 7 7 30 30 30 31 31 31 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 3 3 3 8 8 8 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 7 10 9 11 16 14 14 14 13 19 20 13 19 20 13 19 20 15 30 31 12 17 18 12 17 18 12 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 4 5 6 4 5 6 4 5 6 -34.0147 79.91 -166.4297 164.5463 -74.477 46.4534 48.7441 173.8106 -57.7353 178.696 -57.9485 58.0036 46.2421 169.5975 -74.4504 -72.8282 50.5273 166.4794 111.4985 -13.9518 -132.0862 -73.4364 50.917 165.5336 168.9891 -66.6574 47.9592 43.0334 167.3868 -77.9966 -174.9573 66.983 -55.04 -60.0395 -178.0991 59.8779 65.7559 -52.3038 -174.3268 63.5424 -176.6782 -56.781 -61.5092 58.2702 178.1675 -175.8227 -56.0433 63.8539 178.2516 -63.0105 59.1317 54.7409 173.4788 -64.379 -61.5035 57.2344 179.3766 -97.5299 143.3143 23.2677 30.1477 -89.0081 150.9453 150.7021 31.5463 -88.5003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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 31 31 31 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= 9045 NPrTT= 43138 LenC2= 7967 LenP2D= 23966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.60D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00304 0.00315 0.00425 0.00429 0.00470 0.00554 0.00614 0.00892 0.02109 0.03383 0.03776 0.04103 0.04783 0.04835 0.04853 0.05564 0.05580 0.05604 0.05620 0.05840 0.05865 0.05949 0.06156 0.07000 0.07724 0.07963 0.08254 0.08544 0.08735 0.09979 0.11361 0.11890 0.12506 0.12688 0.13961 0.15176 0.15819 0.15994 0.16000 0.16006 0.16007 0.16050 0.16070 0.16188 0.16647 0.17882 0.18946 0.19720 0.19969 0.21479 0.21502 0.22122 0.22396 0.23990 0.25062 0.25251 0.28222 0.28846 0.29912 0.30097 0.30787 0.30917 0.31566 0.31701 0.31987 0.32178 0.32299 0.32555 0.32770 0.32936 0.33446 0.33480 0.33588 0.33673 0.33777 0.33895 0.34010 0.34043 0.34084 0.34156 0.36727 0.41868 0.46762 0.55051 0.56143 0.58506 RFO step: Lambda=-1.53784079D-07. 1 2 3 0.00157811 0.00000134 0.00000000 0.00000050 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 4.35654 3.65371 3.90508 3.39638 3.54902 2.68135 2.67607 2.66041 2.73925 2.92049 2.90249 2.09514 2.91398 2.09392 2.09719 2.90980 2.08602 2.08641 2.09247 2.08650 2.08791 2.08642 2.08803 2.08961 2.08797 2.08615 2.08400 2.89123 2.09361 2.08380 1.73836 2.02494 1.85785 1.81677 1.93800 2.04285 1.75600 2.14514 1.88089 1.92062 1.81727 1.98467 1.92680 1.92564 2.00053 1.91575 1.85227 1.92637 1.91044 1.85123 1.95373 1.85158 1.84320 1.95437 1.95525 1.89934 1.91095 1.94286 1.94429 1.87753 1.88701 1.89916 1.93958 1.93165 1.93731 1.88653 1.88282 1.88389 1.90464 1.94346 1.94110 1.88941 1.89091 1.89289 1.93330 1.96284 1.87501 1.87925 1.88913 1.92337 1.86511 1.85893 1.96092 1.86816 1.92532 1.97912 -0.23061 1.93536 -2.50148 2.51319 -1.59703 0.46663 -0.03004 2.18880 -1.91983 -2.95339 -0.81682 1.19763 1.06966 -3.07696 -1.06251 -1.03140 1.10518 3.11963 1.76473 -0.33911 -2.45846 -1.15882 1.02042 3.01373 2.99044 -1.11350 0.87980 0.81533 2.99457 -1.29531 3.13769 1.06404 -1.05917 -1.03366 -3.10731 1.05266 1.14208 -0.93157 -3.05478 1.09409 -3.09280 -1.00131 -1.07955 1.01675 3.10823 -3.11079 -1.01449 1.07699 -3.11810 -1.03340 1.08000 1.08825 -3.11024 -0.99684 -1.05135 1.03335 -3.13644 -1.04938 -3.12843 1.05971 1.10345 -0.97561 -3.07065 -3.10075 1.10338 -0.99167 0.00004 0.00001 -0.00011 -0.00001 0.00004 -0.00001 0.00014 0.00002 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00006 -0.00011 0.00000 -0.00007 -0.00012 0.00005 -0.00006 0.00007 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00006 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00008 0.00002 -0.00005 0.00000 0.00002 0.00014 -0.00018 0.00019 0.00000 -0.00020 -0.00007 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00002 0.00012 -0.00010 -0.00008 0.00001 0.00004 0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00009 -0.00002 0.00009 0.00002 -0.00024 0.00005 0.00006 -0.00007 0.00016 0.00005 -0.00001 0.00004 -0.00016 0.00000 0.00004 0.00010 0.00043 0.00080 0.00057 -0.00171 -0.00171 -0.00171 -0.00115 -0.00090 -0.00093 0.00015 0.00013 0.00019 0.00027 0.00026 0.00031 0.00018 0.00017 0.00022 0.00047 0.00070 0.00056 0.00003 0.00006 0.00003 0.00001 0.00004 0.00001 0.00001 0.00004 0.00001 -0.00005 -0.00007 -0.00006 -0.00002 -0.00004 -0.00004 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00006 -0.00006 -0.00007 -0.00005 -0.00006 -0.00007 0.00019 0.00017 0.00013 0.00009 0.00007 0.00003 0.00008 0.00006 0.00002 -0.00084 -0.00075 -0.00084 -0.00098 -0.00089 -0.00098 -0.00087 -0.00078 -0.00087 0.00026 0.00008 -0.00019 0.00003 0.00015 0.00000 0.00026 -0.00004 0.00011 -0.00010 0.00004 0.00009 -0.00002 0.00000 0.00001 0.00013 -0.00002 0.00002 -0.00006 -0.00003 -0.00001 -0.00004 -0.00004 -0.00004 -0.00007 -0.00003 -0.00003 -0.00019 0.00002 0.00001 -0.00008 -0.00019 0.00005 -0.00023 0.00031 0.00007 0.00000 0.00024 0.00008 -0.00005 0.00000 -0.00003 -0.00008 0.00009 -0.00006 0.00000 0.00000 -0.00003 0.00005 0.00006 0.00011 -0.00007 0.00012 -0.00009 -0.00001 -0.00006 -0.00006 0.00001 0.00005 0.00008 0.00001 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-0.00011 0.00004 -0.00003 -0.00009 -0.00017 0.00019 -0.00040 0.00049 0.00006 -0.00020 0.00017 0.00010 -0.00003 -0.00004 -0.00005 -0.00008 0.00010 -0.00003 0.00001 -0.00004 -0.00004 0.00006 0.00005 0.00012 0.00005 0.00002 -0.00017 0.00001 -0.00001 -0.00005 0.00006 0.00004 0.00006 0.00000 -0.00011 -0.00007 -0.00005 0.00006 0.00004 0.00001 0.00001 -0.00009 0.00009 -0.00014 -0.00006 0.00015 0.00005 -0.00074 0.00008 0.00009 -0.00012 0.00029 0.00042 0.00008 0.00011 -0.00022 -0.00003 -0.00008 0.00014 0.00117 0.00185 0.00155 -0.00066 -0.00068 -0.00060 -0.00188 -0.00163 -0.00142 -0.00047 -0.00057 -0.00056 0.00006 -0.00005 -0.00003 -0.00044 -0.00055 -0.00054 0.00184 0.00246 0.00183 0.00039 0.00033 0.00038 0.00040 0.00033 0.00038 0.00037 0.00030 0.00035 0.00020 0.00011 0.00019 0.00027 0.00018 0.00026 0.00020 0.00012 0.00019 0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00003 -0.00004 -0.00007 -0.00005 -0.00014 -0.00021 -0.00018 -0.00016 -0.00024 -0.00021 -0.00003 -0.00011 -0.00007 -0.00059 -0.00050 -0.00050 -0.00104 -0.00095 -0.00095 -0.00045 -0.00036 -0.00036 4.35679 3.65386 3.90478 3.39640 3.54910 2.68123 2.67638 2.66031 2.73943 2.92036 2.90253 2.09524 2.91396 2.09392 2.09720 2.90988 2.08601 2.08643 2.09241 2.08647 2.08790 2.08639 2.08800 2.08958 2.08791 2.08614 2.08397 2.89112 2.09364 2.08377 1.73827 2.02477 1.85804 1.81637 1.93849 2.04292 1.75580 2.14531 1.88099 1.92059 1.81724 1.98462 1.92673 1.92574 2.00050 1.91576 1.85223 1.92634 1.91050 1.85129 1.95385 1.85163 1.84322 1.95420 1.95525 1.89933 1.91090 1.94292 1.94433 1.87759 1.88701 1.89905 1.93951 1.93159 1.93737 1.88656 1.88283 1.88390 1.90455 1.94356 1.94097 1.88935 1.89105 1.89294 1.93257 1.96292 1.87510 1.87913 1.88942 1.92380 1.86519 1.85904 1.96070 1.86813 1.92525 1.97926 -0.22944 1.93721 -2.49993 2.51253 -1.59771 0.46603 -0.03192 2.18718 -1.92126 -2.95386 -0.81739 1.19707 1.06972 -3.07700 -1.06254 -1.03184 1.10463 3.11909 1.76656 -0.33665 -2.45663 -1.15842 1.02075 3.01410 2.99084 -1.11317 0.88018 0.81570 2.99487 -1.29497 3.13789 1.06415 -1.05899 -1.03339 -3.10713 1.05292 1.14229 -0.93145 -3.05459 1.09409 -3.09283 -1.00133 -1.07951 1.01676 3.10827 -3.11083 -1.01456 1.07695 -3.11824 -1.03362 1.07982 1.08809 -3.11048 -0.99704 -1.05138 1.03324 -3.13651 -1.04997 -3.12893 1.05921 1.10241 -0.97656 -3.07160 -3.10120 1.10302 -0.99203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000022 0.005579 0.001579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.497971e-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 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 8 3 7 10 15 15 15 14 9 11 16 12 17 18 13 19 20 21 22 23 24 25 26 27 28 29 15 30 31 2.3054 1.9335 2.0665 1.7973 1.8781 1.4189 1.4161 1.4078 1.4495 1.5455 1.5359 1.1087 1.542 1.1081 1.1098 1.5398 1.1039 1.1041 1.1073 1.1041 1.1049 1.1041 1.1049 1.1058 1.1049 1.1039 1.1028 1.53 1.1079 1.1027 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 1 1 1 2 2 7 3 1 1 1 9 9 11 8 8 8 12 12 17 3 3 3 13 13 19 8 8 8 21 21 22 9 9 9 24 24 25 10 10 10 27 27 28 7 7 7 15 15 30 4 4 4 5 5 6 1 3 3 3 3 3 3 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 2 7 10 7 10 10 14 9 11 16 11 16 16 12 17 18 17 18 18 13 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 30 31 30 31 31 5 6 14 6 14 14 99.6004 116.0204 106.4469 104.0934 111.039 117.0468 100.6114 122.9075 107.7672 110.0433 104.1221 113.7132 110.3976 110.331 114.6218 109.7642 106.1275 110.373 109.4602 106.0679 111.9403 106.0878 105.6078 111.977 112.0274 108.8244 109.4891 111.3178 111.3995 107.5745 108.1179 108.814 111.1296 110.6751 110.9996 108.0899 107.8777 107.9388 109.1276 111.3523 111.2171 108.2553 108.3409 108.4548 110.7701 112.4624 107.43 107.6732 108.2392 110.2012 106.8629 106.5086 112.3522 107.0374 110.3128 113.3954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 8 8 8 3 3 3 1 2 10 1 1 1 2 2 2 7 7 7 3 3 3 1 1 1 11 11 11 16 16 16 1 1 1 9 9 9 16 16 16 8 8 8 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 7 7 7 30 30 30 31 31 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 3 3 3 8 8 8 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 2 7 10 9 11 16 14 14 14 13 19 20 13 19 20 13 19 20 15 30 31 12 17 18 12 17 18 12 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 4 5 6 4 5 6 4 5 -13.2131 110.8878 -143.3244 143.9951 -91.5033 26.7361 -1.721 125.4091 -109.9983 -169.2171 -46.8004 68.6192 61.2867 -176.2966 -60.8771 -59.0946 63.3221 178.7416 101.1114 -19.4294 -140.8594 -66.3954 58.466 172.6738 171.3399 -63.7987 50.409 46.7149 171.5763 -74.2159 179.7766 60.965 -60.6862 -59.2242 -178.0359 60.313 65.4365 -53.3751 -175.0263 62.6867 -177.2044 -57.3711 -61.8535 58.2554 178.0887 -178.2351 -58.1262 61.7071 -178.654 -59.2096 61.8794 62.3522 -178.2035 -57.1145 -60.2379 59.2064 -179.7046 -60.1248 -179.246 60.7169 63.2229 -55.8982 -175.9354 -177.66 63.2189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1839705999999 AuxInfo=1/0/N:12,13,11,9,10,14,8,15,4,5,6,7,3,2,1/E:(9,10,11)/CRV:13.4,14.1/rA:31SS1P4FFFOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;;;;s3;s1;s8;s3;s8;s9;s10;s7;s4s5s6s14;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.459709 0.000000 2.094950 1.911011 0.000000 4.879281 5.479154 3.950897 0.000000 5.631882 6.243300 4.906690 2.110512 0.000000 5.294798 4.759186 3.843506 2.118080 2.120463 0.000000 2.979085 2.826482 1.688376 3.181260 3.503015 2.552452 0.000000 1.875693 3.665281 3.153276 6.300924 6.590599 6.234716 3.710249 0.000000 2.688108 5.038652 4.452738 7.376763 7.694335 7.576592 5.107390 1.526015 0.000000 3.048698 3.262776 1.869426 3.405596 5.068326 4.039657 2.916646 4.653264 5.668853 0.000000 2.756185 4.128001 3.603872 6.117791 5.919408 5.775553 3.439033 1.511361 2.539120 5.265955 0.000000 3.229435 5.290897 4.891071 8.100028 8.735819 8.423243 5.941850 2.541136 1.524953 5.829493 3.887574 0.000000 4.447803 3.537899 2.776072 3.519825 5.263746 3.784801 3.459630 5.867680 7.017973 1.518146 6.345994 7.164551 0.000000 3.287701 4.201571 2.712095 2.436760 2.419614 2.416908 1.424111 4.219734 5.396365 3.414896 3.757101 6.380090 4.099443 0.000000 4.623968 5.013759 3.649026 1.344511 1.344341 1.335368 2.378240 5.714885 6.904873 3.773601 5.265733 7.809495 3.973375 1.540545 0.000000 2.470706 3.065524 3.155887 6.762023 7.153713 6.478830 3.934780 1.118422 2.190174 4.743284 2.181117 2.692453 5.791917 4.762252 6.170073 0.000000 2.772101 5.699767 4.765808 7.149238 7.422250 7.590615 5.272939 2.189751 1.110075 5.780724 2.874597 2.172620 7.214853 5.268521 6.750010 3.113518 0.000000 3.685325 5.662116 5.292452 8.204393 8.302745 8.234226 5.770169 2.154886 1.113126 6.661752 2.687860 2.162956 7.956202 6.066745 7.603389 2.633240 1.759445 0.000000 3.174849 4.186082 2.496603 2.729536 4.508870 3.909404 3.103187 4.947237 5.843209 1.108495 5.433749 6.126290 2.178289 3.106497 3.337137 5.268211 5.743495 6.856810 0.000000 3.145589 3.607532 2.472518 4.398369 6.109748 5.153814 3.846441 4.759856 5.562554 1.114222 5.651230 5.436117 2.169226 4.363680 4.842569 4.780175 5.704984 6.609929 1.767204 0.000000 3.755708 4.792556 4.581278 7.148906 6.786228 6.654695 4.391025 2.163458 2.807121 6.304502 1.100987 4.153343 7.337891 4.747400 6.220207 2.566953 3.266686 2.497911 6.522014 6.651769 0.000000 3.031580 3.539617 3.177833 5.595788 5.310131 4.939246 2.690621 2.187726 3.508563 4.947236 1.101809 4.714206 5.820117 3.217270 4.620898 2.511570 3.884741 3.718750 5.189979 5.498866 1.753820 0.000000 2.923660 4.911073 4.009768 5.834164 5.473012 5.721524 3.617369 2.187451 2.837189 5.461485 1.097107 4.298810 6.616636 3.500249 5.001823 3.114561 2.735363 3.024499 5.404711 5.900162 1.765198 1.772001 0.000000 2.850195 5.086329 4.490197 7.579643 8.452323 8.096573 5.719109 2.853063 2.189408 5.114522 4.299485 1.097994 6.477322 6.130605 7.459228 3.028859 2.548001 3.095448 5.388279 4.589252 4.795985 5.006379 4.635349 0.000000 4.171732 6.385106 5.945524 8.986049 9.591461 9.413203 6.956111 3.493082 2.174710 6.789049 4.696026 1.096565 8.160927 7.288278 8.727109 3.719128 2.510424 2.483519 7.008040 6.336008 4.832915 5.618834 4.981378 1.765144 0.000000 3.718981 4.999804 5.008403 8.552350 9.204915 8.666062 6.143475 2.797219 2.185748 6.061743 4.149390 1.097079 7.259427 6.797629 8.207222 2.492386 3.099298 2.546784 6.535533 5.648150 4.284864 4.844609 4.790716 1.765092 1.766903 0.000000 5.210673 4.593702 3.766690 3.772300 5.723688 4.404929 4.428798 6.769880 7.814748 2.162057 7.305528 7.868948 1.100238 4.858092 4.529658 6.743287 7.930838 8.804274 2.487410 2.517167 8.325976 6.834685 7.500295 7.081781 8.811179 8.016400 0.000000 4.819067 3.153721 3.023993 4.532845 6.127399 4.441126 3.910239 6.017486 7.199018 2.196604 6.585849 7.218419 1.102360 4.823477 4.818572 5.734369 7.551124 8.092471 3.113567 2.530600 7.495300 6.027230 7.021311 6.569351 8.240308 7.148147 1.762033 0.000000 4.831383 3.727920 3.000449 2.941612 4.503355 2.830592 3.115138 6.138497 7.405164 2.204782 6.358458 7.748288 1.099521 3.687849 3.265109 6.108939 7.577906 8.274823 2.599144 3.115550 7.333482 5.689942 6.578772 7.158221 8.770493 7.855513 1.758114 1.768972 0.000000 2.773995 4.588532 2.827223 2.600307 2.962140 3.315811 2.151556 3.993267 4.937359 3.249481 3.761318 5.862403 4.250336 1.107961 2.210010 4.701269 4.637247 5.708120 2.707044 4.029335 4.815694 3.534202 3.340657 5.525905 6.692536 6.425115 4.886057 5.060599 4.077968 0.000000 3.746074 4.689638 3.450941 3.324151 2.554563 2.940084 2.005023 4.228198 5.371719 4.456906 3.383626 6.553556 5.142849 1.117177 2.194984 4.839743 5.227244 5.861965 4.191149 5.360786 4.232178 2.815378 2.999263 6.481914 7.415455 6.973488 5.946624 5.784549 4.676580 1.801552 0.000000 0.6366833 0.2560739 0.2233529 -24.30769 -18.80558 -10.15697 -9.99818 -9.95293 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74106 1.22732 0.97798 1.00810 1.05913 0.89319 1.79711 1.80301 1.79677 0.21103 0.21022 0.21136 0.68315 0.75723 0.67550 0.58728 0.74988 0.62295 0.74108 1.22731 0.97768 1.00967 1.06728 0.95383 1.80340 1.80300 1.79052 0.21049 0.21058 0.21263 0.75728 0.75289 0.60089 0.82781 0.79513 0.42944 0.74230 1.22722 0.95483 1.02516 0.99301 0.62314 1.82936 1.83010 1.83460 0.16533 0.16506 0.16120 0.55827 0.56885 0.66285 0.45759 0.46505 0.42572 1.13095 0.86130 1.02736 0.89575 1.40013 1.30285 1.24642 0.48188 0.41944 0.38197 1.13095 0.86128 1.02878 0.89355 1.29267 1.25121 1.40361 0.41280 0.37871 0.49105 1.13096 0.86127 1.03023 0.89407 1.36204 1.34637 1.23824 0.45006 0.44862 0.36351 1.13241 0.85934 0.93658 0.93944 1.19220 1.11150 1.12683 0.39943 0.34085 0.37930 1.17443 0.81404 0.72527 0.68915 0.84270 0.87795 0.86262 0.07343 0.13561 0.11948 1.17428 0.81424 0.72455 0.60959 0.86246 0.89239 0.90939 0.07129 0.12187 0.17412 1.17425 0.81425 0.71208 0.73663 0.91488 0.88610 0.88482 0.16051 0.14521 0.15063 1.17421 0.81429 0.72515 0.67505 0.92208 0.88218 0.92275 0.21632 0.14177 0.19469 1.17421 0.81436 0.72509 0.67786 0.90551 0.89119 0.92728 0.18096 0.16418 0.22219 1.17419 0.81438 0.72238 0.68567 0.89601 0.90313 0.92781 0.15347 0.17096 0.19075 1.17430 0.81422 0.74512 0.63870 0.84184 0.88661 0.90197 0.07615 0.13389 0.16498 1.17468 0.81388 0.83780 0.16987 0.92454 0.72621 0.71509 0.07962 0.07234 0.07553 0.50182 0.20351 0.51037 0.26940 0.50952 0.27552 0.50339 0.23435 0.49914 0.21601 0.51077 0.26301 0.50862 0.22389 0.51164 0.27163 0.51128 0.25254 0.51411 0.26424 0.51329 0.26915 0.51015 0.25680 0.50658 0.24434 0.50928 0.23811 0.50254 0.24383 0.50281 0.23393 2.8574 1.6102 -2.9779 4.4300 -117.2277 -107.2090 -119.5420 6.9609 1.0934 6.9103 -2.5681 7.4506 -4.8824 6.9609 1.0934 6.9103 2.9683 98.7369 -16.3985 -29.5994 40.5079 6.6586 -21.9874 43.4555 -14.4239 1.0946 -4141.0281 -1532.9437 -804.1644 -64.6196 -99.0815 -110.0917 104.8364 -71.3538 78.7769 -944.6305 -827.5502 -394.8213 30.5135 -28.8556 -42.1112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1839705999999 AuxInfo=1/0/N:13,10,14,15,4,5,6,7,3,2;12,11,9,8,1/E:(5,6,7);/CRV:10.1;5.1/rA:31S1S1PFFFOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;;;;s3;s1;s8;s3;s8;s9;s10;s7;s4s5s6s14;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.710119 0.000000 2.305379 2.066479 0.000000 3.583159 5.582172 3.557185 0.000000 4.736175 6.690700 4.928393 2.276934 0.000000 5.240849 6.069272 4.418857 2.265069 2.270599 0.000000 3.300187 3.188619 1.797287 2.908999 3.691828 2.927291 0.000000 1.933463 3.561142 3.246508 5.374869 6.118325 6.723362 4.334479 0.000000 2.819637 4.821029 4.530694 6.348152 7.174691 7.970062 5.758818 1.545458 0.000000 3.309149 3.365555 1.878062 3.408438 5.392805 4.446765 2.828516 4.694741 5.662994 0.000000 2.851834 4.153406 3.938448 5.688453 5.845534 6.700948 4.457681 1.535933 2.580070 5.635894 0.000000 3.317369 5.002443 4.771643 6.747915 7.978979 8.519984 6.298434 2.598459 1.542014 5.474565 3.963789 0.000000 4.733167 3.796630 2.838860 4.149286 5.980492 4.467895 3.212704 5.977552 7.060085 1.539802 6.776840 6.874811 0.000000 3.387055 4.357488 2.856959 2.450570 2.418775 2.456286 1.449547 4.486063 5.841923 3.874755 4.282214 6.622921 4.444315 0.000000 4.052974 5.538079 3.737311 1.418907 1.416116 1.407827 2.452537 5.544863 6.723851 4.086450 5.502362 7.366034 4.579185 1.529974 0.000000 2.452251 2.685271 2.942389 5.748850 6.661415 6.922805 4.250950 1.108699 2.193636 4.419100 2.184403 2.770296 5.556887 4.735139 5.893626 0.000000 2.961426 5.655261 5.033392 6.210864 6.883146 7.955480 6.069781 2.185028 1.108052 6.077498 2.865420 2.189803 7.540994 5.909222 6.628458 3.103452 0.000000 3.793741 5.238101 5.298326 7.310727 7.963440 8.799471 6.470397 2.138435 1.109786 6.576812 2.703911 2.179376 7.902105 6.548635 7.558276 2.575273 1.772035 0.000000 3.227153 4.262088 2.427887 2.544863 4.713682 3.932811 2.981280 4.930233 5.812975 1.103874 5.810527 5.691935 2.204935 3.661748 3.501798 4.896472 6.029311 6.811757 0.000000 3.447478 3.509273 2.421132 4.250718 6.300807 5.515650 3.779944 4.657697 5.388985 1.104080 5.830873 4.915413 2.205720 4.802065 5.062898 4.300849 5.877150 6.303023 1.795563 0.000000 3.843882 4.592707 4.794319 6.788044 6.880408 7.720464 5.376387 2.172555 2.822296 6.524669 1.107288 4.211530 7.616080 5.275950 6.559297 2.552427 3.230030 2.486906 6.796244 6.637315 0.000000 3.050172 3.687345 3.522139 5.340021 5.355214 6.013197 3.709412 2.193451 3.537933 5.341265 1.104129 4.779796 6.300036 3.557945 4.931525 2.501422 3.873675 3.722312 5.568562 5.709575 1.784237 0.000000 3.049056 5.100808 4.534286 5.570397 5.471733 6.683032 4.846091 2.195040 2.859229 6.109115 1.104872 4.336723 7.321307 4.349459 5.386265 3.110015 2.701878 3.054566 6.090282 6.356020 1.791013 1.796297 0.000000 2.900576 4.983519 4.383666 6.036168 7.476147 7.933245 5.924992 2.895365 2.196418 4.769247 4.354059 1.104085 6.222980 6.265627 6.818917 3.112894 2.557240 3.105585 4.872257 4.164683 4.837125 5.050295 4.641084 0.000000 4.291107 6.073668 5.864603 7.641235 8.837930 9.502721 7.372865 3.546790 2.191307 6.478161 4.761131 1.104937 7.891313 7.627837 8.312979 3.792713 2.527901 2.513913 6.637738 5.856788 4.876876 5.677713 5.006792 1.788155 0.000000 3.748905 4.497497 4.684573 7.166706 8.480289 8.778958 6.331209 2.853604 2.196051 5.397311 4.237896 1.105774 6.660277 6.867950 7.725427 2.577395 3.112755 2.542348 5.820382 4.756566 4.361002 4.922821 4.845631 1.786426 1.787808 0.000000 5.468487 4.794200 3.813013 4.591380 6.569815 4.984613 4.207643 6.826862 7.782067 2.169510 7.724517 7.439702 1.104906 5.324296 5.212026 6.436306 8.220457 8.675254 2.550472 2.537733 8.582784 7.313580 8.222598 6.684744 8.393214 7.243795 0.000000 5.143056 3.332801 3.040729 5.090521 6.785679 5.270300 3.595651 6.074873 7.181889 2.197162 6.874949 6.956302 1.103943 4.978837 5.374287 5.468118 7.802976 7.918611 3.123190 2.564596 7.595023 6.367111 7.559191 6.429390 7.983733 6.571688 1.789885 0.000000 5.004590 4.137564 3.062077 3.789140 5.358750 3.598791 2.773245 6.297236 7.511072 2.194601 6.874508 7.525106 1.102808 3.914733 3.954729 5.959995 7.922865 8.337275 2.548326 3.121760 7.751853 6.262220 7.352583 6.905285 8.571280 7.379180 1.789931 1.790433 0.000000 2.690249 4.403362 2.920561 2.716011 2.620265 3.374460 2.134430 3.676565 4.949974 4.155975 3.387495 5.864746 5.033479 1.107890 2.144162 4.131873 4.919650 5.643191 3.909053 4.911981 4.429339 2.827233 3.313526 5.579201 6.817263 6.222319 5.909992 5.543799 4.697967 0.000000 4.324777 4.805472 3.666506 3.375828 2.684850 2.685149 2.067538 5.132048 6.548456 4.794483 4.640971 7.453891 5.149525 1.102699 2.147752 5.339642 6.632650 7.132194 4.672968 5.749911 5.519958 3.754869 4.705858 7.198197 8.459342 7.654368 6.065818 5.571491 4.480301 1.813035 0.000000 0.5204086 0.2682631 0.2204359 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= 197 197 198 198 198 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 43138 LenC2= 7940 LenP2D= 23581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.80D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1825.07432677053 -1825.11393118704 -0.039604416508 -1825.45355609900 -0.339624911961 -1825.47789691678 -0.024340817780 -1825.51832754874 -0.040430631957 -1825.51900309960 -0.000675550858 -1825.51905931342 -0.000056213822 -1825.51906742926 -0.000008115841 -1825.51906894153 -0.000001512271 -1825.51903234530 0.000036596226 -1825.51903318175 -0.000000836443 -1825.51903314353 0.000000038216 -1825.51903321120 -0.000000067666 -1825.51903321586 -0.000000004667 -1825.51903321636 -0.000000000501 -1825.51903321638 -0.000000000018 -1825.51903321631 0.000000000071 -1825.51903322 17 1.820634797990e+03 -7.473896558993e+03 2.251681368809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12418087e+00 6.33513352e-01 -1.17158845e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 15 9 9 9 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026569011 0.010149154 -0.042040051 0.026093273 -0.036771899 0.069706706 -0.009205902 -0.019687859 -0.039516954 0.004617917 -0.046861803 -0.059029608 -0.026431836 0.065831321 -0.010745322 -0.013571454 -0.029804758 0.060741417 -0.017829825 0.013139949 0.005924517 0.002421796 0.000403444 0.008289378 0.011412501 0.008879373 -0.000495398 -0.000912130 -0.004931701 -0.010494099 -0.007307022 0.011080669 0.015437342 0.006006895 -0.004411610 -0.004946841 -0.012418357 -0.013117928 0.003895400 -0.010860355 0.023109896 0.006591115 0.030593313 0.017098995 0.003317840 -0.003809356 0.003237553 -0.006787395 -0.002413181 -0.001189811 0.001410673 -0.002353743 -0.002294806 0.001378529 0.000614537 0.004067472 0.004607788 0.000104155 0.006290800 0.006976928 0.004866430 0.001561472 0.002013278 -0.001890015 -0.004012263 -0.000400010 0.000321655 0.001530463 -0.006360675 -0.003278444 -0.002139858 -0.002318226 0.004758198 0.002151028 -0.002647557 0.001136314 -0.001534907 0.005629290 -0.000435366 -0.001346417 -0.004124490 0.003327249 0.001777135 0.001337057 -0.000654046 0.004359142 0.000978186 -0.001710597 -0.002609880 0.000581718 -0.007761616 -0.003952364 -0.008910536 0.069706706 0.018390391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1825.57528698016 -1825.57536455137 -0.000077571217 -1825.57536329052 0.000001260853 -1825.57552583728 -0.000162546755 -1825.57552580686 0.000000030416 -1825.57552609065 -0.000000283793 -1825.57552639780 -0.000000307145 -1825.57552640002 -0.000000002216 -1825.57552640108 -0.000000001067 -1825.57552640119 -0.000000000111 -1825.57552640124 -0.000000000045 -1825.57552640 11 1.819065962234e+03 -7.373992632684e+03 2.202893577111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.105912 -88.066514 -76.472995 -24.316278 -24.315805 -24.313660 -18.807072 -10.159879 -9.997207 -9.951517 -9.939247 -9.913243 -9.904385 -9.902604 -9.889622 -7.706066 -7.667035 -6.445367 -5.729079 -5.724674 -5.716035 -5.693104 -5.680376 -5.679137 -4.662877 -4.661859 -4.659089 -1.200406 -1.124092 -1.123191 -0.959497 -0.762525 -0.745942 -0.715993 -0.685997 -0.669409 -0.644403 -0.610567 -0.593981 -0.577346 -0.541873 -0.531730 -0.524448 -0.515374 -0.491532 -0.452350 -0.445601 -0.426630 -0.419495 -0.401105 -0.400190 -0.399226 -0.397357 -0.394274 -0.376406 -0.370892 -0.368634 -0.364785 -0.361952 -0.355088 -0.342401 -0.340400 -0.329817 -0.326325 -0.315095 -0.314742 -0.306248 -0.295019 -0.283073 -0.264272 -0.234247 -0.217763 -0.212763 -0.103586 -0.059356 -0.032239 -0.011709 0.014082 0.029941 0.033825 0.039908 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22.465400 22.503987 22.519061 22.594485 22.614896 22.627164 22.646751 41.445868 52.887390 52.908376 53.022339 166.658210 191.471294 191.647038 121.096170 121.096341 106.132123 37.167141 37.167019 37.166917 29.118553 15.965780 15.957296 15.959353 15.956201 15.958533 15.957479 15.956713 15.957518 18.393825 18.393032 15.604997 17.454370 17.461439 17.472919 17.449004 17.468768 17.470412 14.671198 14.669525 14.674009 3.296860 3.872298 3.876985 2.554121 1.596216 1.620624 1.953314 1.770071 1.662721 2.134169 2.634344 1.605673 1.431488 2.061121 2.617395 2.243293 1.664046 1.932467 1.639236 1.349212 1.153508 1.399408 1.256086 3.079664 3.036392 1.262198 1.094934 1.154167 3.217393 3.165496 2.398266 1.934273 3.480241 1.298432 1.310490 1.392904 1.302740 1.299693 1.410547 1.380543 1.689875 1.710386 2.313639 1.834298 1.828005 1.817112 2.768931 2.531874 2.106220 2.071989 2.910172 3.452794 3.331414 2.271760 1.236314 1.147623 1.170989 1.504044 1.297503 1.453725 1.210160 1.139734 1.874189 1.328351 1.295581 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135.443059 135.439047 135.434802 431.472534 494.973544 495.207879 1.819065962234D+03 PT3316.300S 2017-10-11T03:42:54.000+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 24 25 26 27 28 29 30 31 S S P F F F O C C C C C C C C H H H H H H H H H H H H H H H H -0.012261 -0.170906 0.310359 -0.148048 -0.144619 -0.125363 -0.417883 -0.314690 -0.354171 -0.579352 -0.668500 -0.682843 -0.638756 -0.377792 0.410416 0.294671 0.220226 0.214957 0.262258 0.284850 0.226218 0.267490 0.216730 0.236181 0.221658 0.217554 0.233047 0.249074 0.252607 0.253627 0.263262 0.00000 -24.31366 -18.80707 -10.15988 -9.99721 -9.95152 -9.93925 -9.91324 -9.90439 -9.90260 -9.88962 -7.70607 -7.66704 -6.44537 -5.72908 -5.72467 -5.71604 -5.69310 -5.68038 -5.67914 -4.66288 -4.66186 -4.65909 -1.20041 -1.12409 -1.12319 -0.95950 -0.76252 -0.74594 -0.71599 -0.68600 -0.66941 -0.64440 -0.61057 -0.59398 -0.57735 -0.54187 -0.53173 -0.52445 -0.51537 -0.49153 -0.45235 -0.44560 -0.42663 -0.41949 -0.40111 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203 204 205 206 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.10591 -88.06651 -76.47299 -24.31628 -24.31580 -24.31366 -18.80707 -10.15988 -9.99721 -9.95152 -9.93925 -9.91324 -9.90439 -9.90260 -9.88962 -7.70607 -7.66704 -6.44537 -5.72908 -5.72467 -5.71604 -5.69310 -5.68038 -5.67914 -4.66288 -4.66186 -4.65909 -1.20041 -1.12409 -1.12319 -0.95950 -0.76252 -0.74594 -0.71599 -0.68600 -0.66941 -0.64440 -0.61057 -0.59398 -0.57735 -0.54187 -0.53173 -0.52445 -0.51537 -0.49153 -0.45235 -0.44560 -0.42663 -0.41949 -0.40111 -0.40019 -0.39923 -0.39736 -0.39427 -0.37641 -0.37089 -0.36863 -0.36478 -0.36195 -0.35509 -0.34240 -0.34040 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-0.36352 -0.11903 0.10722 0.35520 -0.17456 0.20617 0.21440 0.14488 -0.04501 0.00848 -0.00804 -0.12029 0.19409 0.27807 -0.24109 0.01511 -0.25063 -0.11546 0.00203 -0.13488 -0.07115 -0.00701 0.00217 -0.01287 -0.02359 0.00732 0.02433 0.02027 -0.00469 -0.04369 -0.00089 -0.04855 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74112 1.22723 0.97934 1.00745 1.07028 0.92542 1.79637 1.80104 1.79551 0.21169 0.21116 0.21234 0.66452 0.72068 0.64573 0.60679 0.76826 0.65231 0.74113 1.22723 0.97884 1.00918 1.07819 0.93666 1.79985 1.80280 1.79040 0.21147 0.21145 0.21306 0.70517 0.73703 0.58520 0.77840 0.87477 0.53796 0.74239 1.22707 0.95711 1.02455 0.99797 0.68138 1.82588 1.82975 1.83124 0.16696 0.16596 0.16360 0.49845 0.54610 0.59119 0.41279 0.48940 0.44407 1.13103 0.86126 1.03000 0.91430 1.35061 1.33287 1.22564 0.47269 0.46295 0.39389 1.13104 0.86124 1.03177 0.91130 1.39013 1.14450 1.37280 0.48783 0.36044 0.47704 1.13104 0.86124 1.03234 0.91023 1.17181 1.32976 1.40729 0.36415 0.45590 0.49422 1.13247 0.85936 0.94208 0.94155 1.07217 1.04853 1.26349 0.38865 0.31021 0.48378 1.17451 0.81404 0.72340 0.70604 0.79427 0.91266 0.84102 0.08680 0.15464 0.12520 1.17431 0.81427 0.72557 0.60841 0.85368 0.89124 0.90579 0.08778 0.11419 0.15971 1.17430 0.81423 0.71789 0.74927 0.92531 0.86049 0.88340 0.17428 0.11683 0.16283 1.17426 0.81431 0.72627 0.67778 0.92260 0.87538 0.90660 0.23201 0.13575 0.17750 1.17424 0.81438 0.72427 0.68683 0.91420 0.87577 0.91645 0.20011 0.15436 0.20790 1.17423 0.81441 0.72436 0.68380 0.89785 0.88925 0.92341 0.16250 0.15833 0.19007 1.17434 0.81423 0.74944 0.61902 0.94152 0.78389 0.89442 0.14380 0.07041 0.14340 1.17497 0.81383 0.84059 0.22367 0.76077 0.67844 0.82448 0.07446 0.07588 0.08150 0.50338 0.20442 0.51160 0.27352 0.51044 0.27980 0.50378 0.21614 0.50429 0.22231 0.50777 0.27157 0.50934 0.25692 0.50815 0.26986 0.50863 0.26212 0.51056 0.27189 0.50976 0.27460 0.50791 0.26203 0.50664 0.25328 0.50662 0.24054 0.50011 0.24386 0.50700 0.22708 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P F F F O C C C C C C C C H H H H H H H H H H H H H H H H -0.037230 -0.218788 0.404143 -0.175244 -0.168081 -0.157977 -0.442273 -0.332573 -0.334964 -0.578835 -0.642455 -0.668521 -0.618217 -0.334461 0.451408 0.292202 0.214878 0.209753 0.280086 0.273396 0.220657 0.233739 0.221993 0.229244 0.217549 0.215634 0.230054 0.240086 0.252847 0.256028 0.265922 0.00000 9.57789529e-01 3.41077940e-01 -2.89940330e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4345 0.8669 -0.7370 2.6872 -113.8095 -106.2872 -122.3179 5.5922 -4.5827 9.5143 0.3287 7.8510 -8.1797 5.5922 -4.5827 9.5143 -12.8038 55.1375 16.5189 -28.2121 36.6517 21.8707 -21.7587 30.5720 0.8208 -5.1731 -3815.2968 -1720.5958 -1054.5995 -54.1202 -224.9622 -61.2693 173.6785 -182.3596 156.4796 -928.6192 -813.1859 -471.8368 75.1478 -72.7097 -22.4446 0 -1825.5755264 8.451E-9 4.155E-5 0.2443803,5.8370347,-6.0814151,4.1576581,-3.4071341,7.0736614 C01 [X(C8H16F3O1P1S2)] 0.9577895 0.3410779 -0.2899403 @ 0.000025140 0.000014269 -0.000043919 -0.000029576 0.000038225 -0.000102224 -0.000007937 -0.000022995 0.000220336 0.000012325 -0.000005671 0.000018093 -0.000036276 0.000131571 -0.000041692 -0.000015442 -0.000012938 0.000000626 0.000003623 -0.000043993 -0.000052620 0.000018303 -0.000004883 -0.000036060 -0.000008281 0.000009767 0.000021396 0.000016672 0.000018411 -0.000039392 0.000010982 0.000027692 0.000027625 -0.000000834 -0.000014715 0.000001190 -0.000042526 -0.000038113 0.000014474 -0.000025136 0.000132894 0.000006542 0.000054229 -0.000170930 0.000033833 0.000013876 -0.000025626 0.000014752 -0.000002762 -0.000002983 -0.000006014 -0.000004844 0.000000598 0.000005305 -0.000007847 -0.000019478 -0.000001117 0.000005251 -0.000004606 0.000003057 -0.000014715 -0.000001399 -0.000024800 0.000000882 0.000012446 -0.000013401 -0.000011112 0.000001858 -0.000000769 0.000005457 0.000006415 0.000013781 -0.000008037 0.000004034 0.000012686 -0.000002199 0.000008494 -0.000006184 0.000022254 0.000011817 0.000012817 -0.000000162 -0.000006264 -0.000003083 0.000022548 0.000007184 0.000003232 0.000009999 -0.000015128 -0.000042454 -0.000003855 -0.000035957 0.000003984 264.1839705999999 AuxInfo=1/0/N:13,10,14,15,4,5,6,7,3,2;12,11,9,8,1/E:(5,6,7);/CRV:10.1;5.1/rA:31S1S1PFFFOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;;;;s3;s1;s8;s3;s8;s9;s10;s7;s4s5s6s14;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000185084 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H16F3OPS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1839705999999 0 1 AuxInfo=1/0/N:13,10,14,15,4,5,6,7,3,2;12,11,9,8,1/E:(5,6,7);/CRV:10.1;5.1/rA:31S1S1PFFFOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;;;;s3;s1;s8;s3;s8;s9;s10;s7;s4s5s6s14;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28426.inp" -scrdir="/scratch/" chk=000185084-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 000185084 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 32 31 19 19 19 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000285 0.000070 0.101475 0.029970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.504505e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1526.4575353129 206 460 206 73 73 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1839705999999 AuxInfo=1/0/N:13,10,14,15,4,5,6,7,3,2;12,11,9,8,1/E:(5,6,7);/CRV:10.1;5.1/rA:31S1S1PFFFOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;;;;s3;s1;s8;s3;s8;s9;s10;s7;s4s5s6s14;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.710118 0.000000 2.305379 2.066480 0.000000 3.583159 5.582173 3.557185 0.000000 4.736174 6.690700 4.928393 2.276934 0.000000 5.240849 6.069272 4.418857 2.265069 2.270600 0.000000 3.300187 3.188619 1.797287 2.908999 3.691828 2.927291 0.000000 1.933462 3.561142 3.246509 5.374870 6.118324 6.723362 4.334479 0.000000 2.819637 4.821029 4.530694 6.348152 7.174690 7.970062 5.758818 1.545458 0.000000 3.309149 3.365556 1.878062 3.408438 5.392805 4.446765 2.828517 4.694742 5.662994 0.000000 2.851834 4.153406 3.938449 5.688453 5.845533 6.700948 4.457681 1.535933 2.580070 5.635894 0.000000 3.317370 5.002443 4.771643 6.747916 7.978979 8.519985 6.298435 2.598460 1.542014 5.474566 3.963790 0.000000 4.733167 3.796630 2.838859 4.149285 5.980491 4.467895 3.212704 5.977552 7.060084 1.539802 6.776840 6.874811 0.000000 3.387055 4.357489 2.856959 2.450571 2.418774 2.456287 1.449547 4.486062 5.841923 3.874755 4.282214 6.622921 4.444315 0.000000 4.052974 5.538079 3.737311 1.418907 1.416115 1.407827 2.452537 5.544863 6.723851 4.086450 5.502362 7.366035 4.579185 1.529975 0.000000 2.452251 2.685270 2.942389 5.748850 6.661414 6.922805 4.250949 1.108700 2.193636 4.419100 2.184404 2.770296 5.556886 4.735139 5.893626 0.000000 2.961426 5.655262 5.033393 6.210865 6.883146 7.955481 6.069782 2.185029 1.108053 6.077498 2.865421 2.189804 7.540995 5.909222 6.628459 3.103452 0.000000 3.793741 5.238100 5.298326 7.310727 7.963440 8.799471 6.470397 2.138435 1.109786 6.576812 2.703911 2.179376 7.902104 6.548635 7.558276 2.575273 1.772036 0.000000 3.227153 4.262088 2.427887 2.544863 4.713683 3.932812 2.981281 4.930234 5.812975 1.103874 5.810528 5.691935 2.204935 3.661749 3.501799 4.896472 6.029312 6.811757 0.000000 3.447478 3.509273 2.421131 4.250718 6.300806 5.515649 3.779944 4.657697 5.388985 1.104079 5.830872 4.915413 2.205720 4.802064 5.062898 4.300848 5.877151 6.303022 1.795562 0.000000 3.843882 4.592707 4.794319 6.788045 6.880407 7.720464 5.376387 2.172555 2.822296 6.524669 1.107288 4.211530 7.616080 5.275950 6.559297 2.552427 3.230030 2.486905 6.796244 6.637315 0.000000 3.050172 3.687346 3.522140 5.340021 5.355213 6.013198 3.709412 2.193451 3.537933 5.341265 1.104129 4.779797 6.300036 3.557946 4.931526 2.501422 3.873675 3.722312 5.568563 5.709575 1.784236 0.000000 3.049056 5.100808 4.534287 5.570397 5.471733 6.683033 4.846091 2.195040 2.859229 6.109115 1.104871 4.336724 7.321307 4.349460 5.386265 3.110015 2.701879 3.054566 6.090283 6.356020 1.791012 1.796297 0.000000 2.900576 4.983518 4.383665 6.036168 7.476146 7.933245 5.924992 2.895365 2.196417 4.769247 4.354059 1.104085 6.222979 6.265627 6.818917 3.112893 2.557240 3.105585 4.872257 4.164682 4.837125 5.050294 4.641083 0.000000 4.291108 6.073668 5.864604 7.641235 8.837929 9.502721 7.372866 3.546791 2.191307 6.478162 4.761131 1.104936 7.891313 7.627837 8.312979 3.792713 2.527901 2.513913 6.637738 5.856788 4.876876 5.677713 5.006791 1.788155 0.000000 3.748905 4.497498 4.684573 7.166707 8.480289 8.778959 6.331210 2.853606 2.196051 5.397311 4.237897 1.105774 6.660277 6.867950 7.725428 2.577396 3.112756 2.542348 5.820382 4.756566 4.361003 4.922822 4.845632 1.786426 1.787808 0.000000 5.468487 4.794201 3.813014 4.591380 6.569815 4.984613 4.207644 6.826863 7.782068 2.169510 7.724518 7.439703 1.104907 5.324297 5.212027 6.436306 8.220458 8.675254 2.550472 2.537734 8.582785 7.313581 8.222599 6.684745 8.393215 7.243796 0.000000 5.143055 3.332801 3.040729 5.090521 6.785678 5.270300 3.595652 6.074873 7.181889 2.197161 6.874949 6.956302 1.103942 4.978837 5.374287 5.468118 7.802976 7.918611 3.123190 2.564595 7.595023 6.367111 7.559192 6.429389 7.983733 6.571688 1.789885 0.000000 5.004589 4.137564 3.062076 3.789140 5.358750 3.598791 2.773245 6.297236 7.511072 2.194601 6.874508 7.525107 1.102807 3.914734 3.954730 5.959994 7.922866 8.337275 2.548326 3.121760 7.751854 6.262221 7.352584 6.905285 8.571280 7.379180 1.789931 1.790433 0.000000 2.690248 4.403362 2.920561 2.716011 2.620265 3.374461 2.134430 3.676564 4.949973 4.155975 3.387494 5.864746 5.033479 1.107890 2.144163 4.131872 4.919650 5.643190 3.909053 4.911980 4.429338 2.827232 3.313526 5.579200 6.817263 6.222319 5.909992 5.543799 4.697967 0.000000 4.324776 4.805472 3.666506 3.375828 2.684850 2.685149 2.067537 5.132047 6.548456 4.794482 4.640971 7.453891 5.149524 1.102698 2.147752 5.339641 6.632650 7.132194 4.672968 5.749910 5.519958 3.754869 4.705858 7.198196 8.459342 7.654369 6.065818 5.571491 4.480301 1.813035 0.000000 C8H16F3OPS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1839705999999 AuxInfo=1/0/N:13,10,14,15,4,5,6,7,3,2;12,11,9,8,1/E:(5,6,7);/CRV:10.1;5.1/rA:31S1S1PFFFOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;;;;s3;s1;s8;s3;s8;s9;s10;s7;s4s5s6s14;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5204086 0.2682631 0.2204359 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= 9045 NPrTT= 43138 LenC2= 7940 LenP2D= 23581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.80D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1825.10967959991 -1825.25509094678 -0.145411346869 -1825.37284490572 -0.117753958939 -1824.13090195634 1.241942949373 -1825.43519281268 -1.304290856341 -1825.42921488979 0.005977922890 -1825.57007900214 -0.140864112348 -1825.57470031469 -0.004621312552 -1825.57544919034 -0.000748875648 -1825.57549632698 -0.000047136636 -1825.57549974166 -0.000003414681 -1825.57539565520 0.000104086458 -1825.57539626397 -0.000000608772 -1825.57539601321 0.000000250758 -1825.57539634177 -0.000000328554 -1825.57539636080 -0.000000019029 -1825.57539636240 -0.000000001602 -1825.57539636237 0.000000000032 -1825.57539636239 -0.000000000021 -1825.57539636245 -0.000000000066 -1825.57539636 20 1.819066756013e+03 -7.373993824297e+03 2.202894136608e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747209. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.01D-14 1.04D-09 XBig12= 3.53D+02 8.39D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.01D-14 1.04D-09 XBig12= 1.27D+02 1.81D+00. 93 vectors produced by pass 2 Test12= 1.01D-14 1.04D-09 XBig12= 7.51D-01 1.44D-01. 93 vectors produced by pass 3 Test12= 1.01D-14 1.04D-09 XBig12= 2.97D-04 2.30D-03. 55 vectors produced by pass 4 Test12= 1.01D-14 1.04D-09 XBig12= 2.72D-08 1.55D-05. 5 vectors produced by pass 5 Test12= 1.01D-14 1.04D-09 XBig12= 3.01D-12 2.15D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.04D-09 XBig12= 9.05D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 435 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.786 12.351 165.000 -6.627 5.999 134.843 297.673 -3.833 336.698 -33.716 79.842 280.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1719.200S 2017-10-11T03:50:12.000+02:00 -88.10587 -88.06649 -76.47297 -24.31630 -24.31581 -24.31366 -18.80707 -10.15989 -9.99722 -9.95150 -9.93926 -9.91323 -9.90439 -9.90261 -9.88962 -7.70603 -7.66701 -6.44535 -5.72904 -5.72463 -5.71600 -5.69308 -5.68035 -5.67911 -4.66286 -4.66184 -4.65907 -1.20042 -1.12410 -1.12320 -0.95951 -0.76252 -0.74595 -0.71600 -0.68599 -0.66940 -0.64439 -0.61058 -0.59398 -0.57734 -0.54188 -0.53174 -0.52445 -0.51537 -0.49154 -0.45235 -0.44559 -0.42664 -0.41950 -0.40110 -0.40020 -0.39924 -0.39736 -0.39428 -0.37640 -0.37090 -0.36865 -0.36479 -0.36195 -0.35510 -0.34239 -0.34039 -0.32981 -0.32633 -0.31508 -0.31474 -0.30624 -0.29501 -0.28306 -0.26427 -0.23422 -0.21776 -0.21275 -0.10358 -0.05935 -0.03215 -0.01169 0.01407 0.02993 0.03383 0.03994 0.07587 0.08606 0.09554 0.10195 0.10535 0.11373 0.12023 0.12166 0.13432 0.14293 0.14919 0.15466 0.15947 0.16167 0.16618 0.17279 0.18046 0.18244 0.18427 0.18696 0.19657 0.21420 0.24274 0.24440 0.25005 0.26071 0.26445 0.26601 0.27679 0.27846 0.28314 0.29598 0.30057 0.31017 0.31988 0.32627 0.33246 0.34460 0.36508 0.38090 0.39637 0.40109 0.42305 0.42659 0.44685 0.47188 0.47731 0.49146 0.52621 0.54369 0.55381 0.57904 0.60037 0.61657 0.65121 0.66681 0.68999 0.70710 0.73613 0.74440 0.75857 0.77456 0.79389 0.80277 0.84500 0.87025 0.88710 0.89222 0.91551 0.93630 0.95034 0.96574 0.97304 0.98365 1.01677 1.02607 1.03463 1.04305 1.06252 1.07278 1.07598 1.08968 1.09676 1.10202 1.12166 1.12538 1.14635 1.16759 1.18181 1.18988 1.20974 1.24622 1.27701 1.33584 1.56096 1.77112 1.84279 2.10499 4.64055 4.68508 4.76226 5.12588 5.12634 5.16030 5.18987 5.21752 5.27262 6.28298 7.28284 7.41273 22.22779 22.46541 22.50398 22.51905 22.59449 22.61489 22.62717 22.64677 41.44587 52.88738 52.90837 53.02233 166.65824 191.47132 191.64708 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P F F F O C C C C C C C C H H H H H H H H H H H H H H H H -0.037505 -0.218939 0.405186 -0.175282 -0.168063 -0.157983 -0.442525 -0.332797 -0.334903 -0.579079 -0.642583 -0.668601 -0.618159 -0.334228 0.451376 0.292214 0.214885 0.209770 0.280071 0.273400 0.220699 0.233728 0.222041 0.229257 0.217551 0.215657 0.230041 0.240088 0.252811 0.255933 0.265938 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S P F F F O C C C C C C C C -0.037505 -0.218939 0.405186 -0.175282 -0.168063 -0.157983 -0.442525 -0.040583 0.089752 -0.025607 0.033885 -0.006135 0.104782 0.187642 0.451376 0.00000 -9.19643013e-01 -4.27279196e-01 -2.97364514e-01 1.76785920e+02 1.23511446e+01 1.64999585e+02 -6.62719170e+00 5.99900272e+00 1.34843048e+02 -10.9417 -6.7636 -6.0122 0.0008 0.0017 0.0023 17.9018 28.0428 30.2085 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5222 28.0081 28.8248 40.0754 50.7023 69.3609 93.9438 98.5433 113.2296 134.8059 148.6913 176.9527 189.9834 199.3080 220.8687 225.2250 237.8775 254.8848 280.9102 287.2844 321.1244 328.8574 360.7597 385.3600 431.8670 443.4144 459.9534 480.3533 514.2536 550.4271 568.0486 613.6098 671.6325 748.1474 783.8125 786.5715 835.5446 889.5836 963.3616 991.5325 995.0559 1010.5620 1024.4426 1036.8647 1051.5775 1054.3923 1079.9741 1091.6392 1116.2914 1159.1674 1206.2285 1240.8806 1245.5848 1271.0299 1277.0585 1288.0866 1290.3538 1342.2820 1371.1238 1388.8865 1393.2854 1397.5631 1422.8996 1428.4686 1457.0513 1467.5576 1469.5899 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