Gaussian 09 GINC-KIMIK2026 CBGUSER 000033029 EM64L-G09RevD.01 2-May-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 206.13659999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,11,8,6,7,9,10,3,4,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,15.1/rA:23OO1N2NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1;;s3s6;s7;s5s6;s2s4s9;s1s6;s8;s8;s12;s13;s14s15;s11;s12;s13;s4;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12014.inp" -scrdir="/scratch/" chk=000033029.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 000033029 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 R23 R24 R25 1 1 2 3 3 4 4 5 6 6 6 7 8 8 9 11 12 12 13 13 14 14 15 15 16 5 11 10 4 7 10 20 9 7 9 11 8 12 13 10 17 14 18 15 19 16 21 16 22 23 1.3966 1.3637 1.2267 1.3797 1.3042 1.393 1.0153 1.3337 1.4364 1.3987 1.367 1.4761 1.3949 1.3949 1.4364 1.08 1.3949 1.0869 1.3949 1.0868 1.395 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 4 3 3 10 1 7 7 9 3 3 6 7 7 12 5 5 6 2 2 4 1 1 6 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 7 10 20 20 9 9 11 11 6 8 8 12 13 13 6 10 10 4 9 9 6 17 17 14 18 18 15 19 19 16 21 21 16 22 22 15 23 23 109.4509 120.3094 126.4467 113.6947 119.8576 104.3849 120.4991 135.2973 104.1748 118.9692 119.9139 121.1128 120.0046 119.9991 119.9962 112.852 126.239 120.904 123.9891 123.1566 112.8535 109.1245 115.8203 135.0548 119.9977 120.6191 119.3832 120.0103 120.6069 119.3828 120.0028 120.0059 119.9913 119.9935 120.0066 119.9999 119.9995 119.9997 120.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 7 7 4 4 3 3 20 20 1 1 9 9 11 11 7 7 11 11 7 7 9 9 3 3 6 6 7 7 13 13 7 7 12 12 5 5 6 6 8 8 18 18 8 8 19 19 12 12 21 21 13 13 22 22 1 1 1 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 11 11 4 4 7 7 10 10 10 10 9 9 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 9 6 17 10 20 6 8 2 9 2 9 6 10 3 8 3 8 5 10 5 10 1 17 1 17 12 13 12 13 14 18 14 18 15 19 15 19 2 4 2 4 16 21 16 21 16 22 16 22 15 23 15 23 14 23 14 23 -0.0071 0.7188 -179.463 -0.1548 179.4819 1.2597 -179.4641 179.4479 -0.8741 -0.1685 179.5095 -0.7085 178.4731 -1.3103 179.4225 176.3902 -2.877 179.4679 0.2372 1.136 -178.0947 -179.0415 1.1902 -1.0849 179.1468 -89.2549 90.7304 90.0055 -90.0093 179.9861 -0.0079 0.0008 -179.9932 -179.9768 0.0078 0.0085 179.993 1.3313 -178.3499 -179.5477 0.7712 -0.0101 -179.9996 179.984 -0.0055 -0.0085 179.995 -179.9932 0.0102 0.0101 -179.9947 179.9996 -0.0052 -0.0008 -179.996 179.9957 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 138 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= 6105 NPrTT= 32235 LenC2= 5570 LenP2D= 19316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.88D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00633 0.01362 0.01652 0.01718 0.01879 0.01915 0.01919 0.02125 0.02152 0.02156 0.02156 0.02158 0.02160 0.02163 0.02188 0.02287 0.02347 0.02419 0.03644 0.04970 0.12201 0.14303 0.15709 0.15913 0.16000 0.16001 0.16026 0.16935 0.19643 0.21943 0.22013 0.22512 0.23792 0.24290 0.24510 0.26044 0.28561 0.29810 0.33317 0.35079 0.35208 0.35266 0.35269 0.35357 0.35831 0.36179 0.39385 0.39840 0.42119 0.42220 0.43676 0.44425 0.44972 0.45541 0.46495 0.46577 0.46648 0.47840 0.49770 0.52300 0.59414 0.63293 0.91811 RFO step: Lambda=-4.12050827D-06. 1 2 3 0.00184554 0.00000482 0.00000000 0.00000462 0.00000126 0.00000126 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 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.77775 2.62299 2.37932 2.62204 2.53613 2.68338 1.93505 2.56080 2.75274 2.74392 2.63046 2.80750 2.68638 2.68591 2.79289 2.05294 2.66275 2.06777 2.66739 2.06975 2.67518 2.06994 2.67085 2.07008 2.06996 1.91400 2.06420 2.27882 1.98045 2.02338 1.79693 2.09926 2.36812 1.81455 2.08702 2.03592 2.16022 2.09010 2.11859 2.07431 1.98561 2.18435 2.11256 2.11757 2.24222 1.92330 1.91364 2.01850 2.35055 2.10340 2.07217 2.10761 2.10333 2.09909 2.07949 2.09959 2.08929 2.09429 2.09871 2.08904 2.09538 2.08693 2.09855 2.09770 0.00564 -0.00001 -3.11297 0.02705 3.13155 0.01809 -3.13168 3.10300 -0.05198 -0.00076 3.12744 -0.00928 3.09314 -0.02999 3.12040 3.04782 -0.08497 3.10522 0.00100 0.00952 -3.09469 -3.09012 0.01518 -0.00527 3.10003 -0.50791 2.61289 2.62513 -0.53726 3.13378 -0.00878 0.01246 -3.13010 -3.13284 -0.04596 -0.01187 3.07501 0.06157 -3.06541 -3.12186 0.03434 -0.00189 3.13433 3.14068 -0.00628 0.00071 3.13030 -3.08678 0.04281 -0.00942 3.13758 3.13757 0.00137 0.01000 -3.13699 -3.11955 0.01665 -0.00031 0.00017 0.00000 -0.00038 0.00030 0.00021 0.00000 0.00016 0.00001 -0.00004 -0.00008 -0.00046 0.00010 0.00007 -0.00005 0.00004 -0.00006 0.00000 -0.00001 0.00009 0.00009 0.00000 0.00002 0.00000 0.00000 0.00012 -0.00003 0.00005 -0.00002 -0.00003 -0.00004 0.00004 -0.00008 0.00004 -0.00004 0.00017 -0.00013 0.00024 -0.00023 0.00000 -0.00001 0.00005 -0.00004 0.00001 -0.00003 0.00002 -0.00010 0.00013 -0.00002 -0.00003 -0.00003 0.00005 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00039 0.00019 -0.00002 -0.00001 -0.00002 -0.00006 -0.00003 0.00006 -0.00004 0.00005 0.00017 0.00015 -0.00001 0.00004 -0.00002 0.00003 0.00004 0.00006 0.00005 0.00007 -0.00026 0.00000 -0.00027 -0.00001 0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00002 -0.00008 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00042 0.00014 0.00012 0.00034 -0.00034 -0.00037 0.00001 0.00005 0.00037 -0.00010 -0.00026 0.00089 -0.00005 0.00002 0.00025 -0.00003 0.00004 0.00006 0.00007 -0.00013 -0.00006 0.00001 -0.00002 0.00001 0.00000 0.00023 0.00013 -0.00009 -0.00026 0.00034 -0.00026 -0.00029 0.00031 -0.00010 0.00007 0.00032 -0.00039 0.00003 0.00011 -0.00013 0.00022 -0.00048 0.00021 0.00027 -0.00020 -0.00006 -0.00011 -0.00009 0.00028 0.00010 0.00005 -0.00016 0.00007 -0.00017 0.00010 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00004 -0.00482 0.00465 0.00159 0.00009 -0.00004 0.00041 -0.00047 -0.00126 -0.00078 -0.00112 -0.00063 0.00336 0.00194 -0.00013 0.00082 -0.00190 -0.00095 -0.00202 -0.00064 -0.00076 0.00061 -0.00087 0.00301 -0.00245 0.00143 0.00070 0.00099 -0.00022 0.00007 0.00075 0.00060 0.00047 0.00031 -0.00039 -0.00045 -0.00010 -0.00016 0.00304 0.00251 0.00152 0.00099 -0.00050 -0.00007 -0.00033 0.00009 -0.00023 -0.00024 -0.00017 -0.00018 0.00015 0.00059 -0.00028 0.00016 0.00021 -0.00023 0.00022 -0.00022 -0.00184 0.00009 -0.00026 -0.00131 0.00087 0.00117 -0.00004 0.00016 -0.00071 0.00014 0.00038 -0.00233 0.00029 -0.00001 -0.00082 0.00007 -0.00009 -0.00013 -0.00006 0.00039 0.00029 -0.00002 0.00006 -0.00001 0.00000 0.00036 -0.00015 0.00023 0.00042 -0.00061 0.00065 0.00074 -0.00082 0.00019 -0.00033 -0.00009 0.00042 0.00050 -0.00073 0.00022 -0.00072 0.00125 -0.00048 -0.00046 0.00032 0.00016 -0.00050 0.00066 -0.00014 -0.00024 -0.00012 0.00036 -0.00007 0.00034 -0.00027 0.00008 -0.00004 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00007 -0.00007 -0.00185 0.00369 0.00330 -0.00133 -0.00007 -0.00091 -0.00119 0.00222 0.00402 0.00092 0.00272 -0.00059 0.00093 -0.00015 0.00016 0.00267 0.00299 0.00474 0.00324 0.00274 0.00125 -0.00634 -0.00583 -0.00380 -0.00329 -0.00210 -0.00280 -0.00240 -0.00311 -0.00151 -0.00169 -0.00081 -0.00099 0.00093 0.00101 0.00023 0.00032 -0.00435 -0.00631 -0.00273 -0.00469 0.00069 0.00013 0.00087 0.00032 0.00046 0.00034 0.00036 0.00025 0.00002 -0.00066 0.00058 -0.00010 -0.00059 0.00009 -0.00047 0.00021 -0.00226 0.00022 -0.00014 -0.00098 0.00053 0.00080 -0.00003 0.00021 -0.00034 0.00004 0.00012 -0.00144 0.00024 0.00001 -0.00057 0.00004 -0.00005 -0.00007 0.00001 0.00026 0.00022 0.00000 0.00004 0.00000 0.00000 0.00059 -0.00003 0.00015 0.00016 -0.00027 0.00039 0.00045 -0.00050 0.00009 -0.00027 0.00023 0.00003 0.00054 -0.00063 0.00008 -0.00050 0.00077 -0.00027 -0.00019 0.00013 0.00009 -0.00061 0.00058 0.00014 -0.00013 -0.00007 0.00020 0.00000 0.00017 -0.00017 0.00007 -0.00002 -0.00005 -0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00003 -0.00668 0.00834 0.00488 -0.00123 -0.00011 -0.00050 -0.00167 0.00096 0.00325 -0.00019 0.00209 0.00277 0.00287 -0.00028 0.00098 0.00078 0.00204 0.00272 0.00260 0.00198 0.00186 -0.00721 -0.00282 -0.00625 -0.00187 -0.00139 -0.00181 -0.00262 -0.00304 -0.00075 -0.00109 -0.00034 -0.00068 0.00054 0.00057 0.00013 0.00016 -0.00131 -0.00380 -0.00120 -0.00369 0.00019 0.00007 0.00054 0.00041 0.00023 0.00010 0.00019 0.00006 0.00017 -0.00007 0.00030 0.00006 -0.00038 -0.00014 -0.00025 -0.00001 2.77549 2.62322 2.37917 2.62106 2.53666 2.68418 1.93501 2.56101 2.75240 2.74396 2.63058 2.80605 2.68662 2.68592 2.79231 2.05298 2.66270 2.06770 2.66741 2.07001 2.67540 2.06993 2.67089 2.07008 2.06995 1.91459 2.06418 2.27897 1.98061 2.02311 1.79732 2.09971 2.36761 1.81464 2.08675 2.03614 2.16025 2.09063 2.11796 2.07440 1.98511 2.18511 2.11229 2.11738 2.24235 1.92339 1.91303 2.01908 2.35070 2.10327 2.07211 2.10781 2.10333 2.09926 2.07932 2.09967 2.08927 2.09423 2.09870 2.08904 2.09538 2.08691 2.09860 2.09767 -0.00104 0.00833 -3.10809 0.02581 3.13144 0.01759 -3.13335 3.10397 -0.04873 -0.00095 3.12953 -0.00650 3.09602 -0.03027 3.12137 3.04860 -0.08294 3.10794 0.00360 0.01151 -3.09283 -3.09732 0.01236 -0.01152 3.09816 -0.50930 2.61108 2.62251 -0.54030 3.13302 -0.00988 0.01212 -3.13078 -3.13231 -0.04540 -0.01174 3.07517 0.06027 -3.06921 -3.12307 0.03065 -0.00170 3.13439 3.14122 -0.00587 0.00094 3.13040 -3.08659 0.04287 -0.00924 3.13751 3.13786 0.00143 0.00962 -3.13713 -3.11980 0.01663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000457 0.000110 0.008856 0.001845 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.669652e-06 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 1 1 2 3 3 4 4 5 6 6 6 7 8 8 9 11 12 12 13 13 14 14 15 15 16 5 11 10 4 7 10 20 9 7 9 11 8 12 13 10 17 14 18 15 19 16 21 16 22 23 1.4699 1.388 1.2591 1.3875 1.3421 1.42 1.024 1.3551 1.4567 1.452 1.392 1.4857 1.4216 1.4213 1.4779 1.0864 1.4091 1.0942 1.4115 1.0953 1.4156 1.0954 1.4134 1.0954 1.0954 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 4 3 3 10 1 7 7 9 3 3 6 7 7 12 5 5 6 2 2 4 1 1 6 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 7 10 20 20 9 9 11 11 6 8 8 12 13 13 6 10 10 4 9 9 6 17 17 14 18 18 15 19 19 16 21 21 16 22 22 15 23 23 109.6642 118.2702 130.5668 113.4716 115.9311 102.9564 120.2786 135.683 103.9659 119.5774 116.6496 123.7713 119.7537 121.3865 118.8493 113.767 125.1538 121.0408 121.3278 128.4699 110.1971 109.6435 115.6518 134.6766 120.5159 118.7268 120.7573 120.5117 120.269 119.1462 120.2979 119.7077 119.9937 120.247 119.6929 120.0565 119.5721 120.238 120.1892 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 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 11 5 5 7 7 4 4 3 3 20 20 1 1 9 9 11 11 7 7 11 11 7 7 9 9 3 3 6 6 7 7 13 13 7 7 12 12 5 5 6 6 8 8 18 18 8 8 19 19 12 12 21 21 13 13 22 1 1 1 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 11 11 4 4 7 7 10 10 10 10 9 9 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 9 6 17 10 20 6 8 2 9 2 9 6 10 3 8 3 8 5 10 5 10 1 17 1 17 12 13 12 13 14 18 14 18 15 19 15 19 2 4 2 4 16 21 16 21 16 22 16 22 15 23 15 23 14 23 14 0.323 -0.0005 -178.3601 1.5496 179.4246 1.0364 -179.4323 177.7891 -2.9781 -0.0435 179.1893 -0.5316 177.2241 -1.7185 178.7855 174.6274 -4.8687 177.9158 0.0574 0.5456 -177.3128 -177.0506 0.8697 -0.3019 177.6184 -29.1008 149.7074 150.4088 -30.783 179.5521 -0.5032 0.7136 -179.3417 -179.4986 -2.6335 -0.6799 176.1852 3.5279 -175.6351 -178.8695 1.9675 -0.1085 179.5837 179.948 -0.3599 0.0407 179.3528 -176.8594 2.4528 -0.5395 179.77 179.7693 0.0787 0.5728 -179.7365 -178.7368 -DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:16,14,15,12,13,11,8,6,7,9,10,3,4,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,15.1/rA:23OO1N2NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1;;s3s6;s7;s5s6;s2s4s9;s1s6;s8;s8;s12;s13;s14s15;s11;s12;s13;s4;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.218289 0.000000 4.519540 3.595062 0.000000 4.458689 2.314244 1.379697 0.000000 1.396575 2.896225 4.101322 3.635286 0.000000 2.224793 3.597765 2.361978 2.697126 2.276801 0.000000 3.649659 4.091345 1.304178 2.328222 3.617157 1.436440 0.000000 4.486964 5.567199 2.408326 3.686843 4.811573 2.536473 1.476147 0.000000 2.157451 2.344205 2.778833 2.357544 1.333683 1.398667 2.461497 3.815519 0.000000 3.564472 1.226657 2.475409 1.393025 2.471220 2.466421 2.865444 4.341529 1.436405 0.000000 1.363698 4.522936 3.695421 4.032603 2.253550 1.366960 2.592914 3.185645 2.182027 3.556291 0.000000 5.121802 6.387361 3.267580 4.518982 5.557170 3.387431 2.486806 1.394919 4.645389 5.186441 3.824445 0.000000 5.140433 6.372660 3.278250 4.520785 5.557577 3.387385 2.486738 1.394921 4.638999 5.177133 3.854810 2.416027 0.000000 6.214751 7.760079 4.527740 5.838955 6.807889 4.642809 3.767459 2.416027 5.963409 6.549978 4.880059 1.394901 2.789703 0.000000 6.230252 7.747996 4.535449 5.840345 6.808316 4.642877 3.767482 2.416153 5.958503 6.542633 4.904045 2.789952 1.394869 2.416130 0.000000 6.701925 8.356787 5.044513 6.398263 7.354171 5.157234 4.266014 2.789868 6.521118 7.131347 5.341111 2.416153 2.415948 1.394994 1.394919 0.000000 2.075781 5.600298 4.404728 4.955710 3.244290 2.263761 3.162061 3.272024 3.257267 4.607367 1.079953 3.715831 3.771775 4.519767 4.566067 4.893873 0.000000 5.063159 6.136896 3.332822 4.404716 5.402076 3.440178 2.708492 2.161394 4.524539 5.003292 3.903382 1.086914 3.405165 2.148234 3.876820 3.396948 3.914878 0.000000 5.096552 6.109352 3.351234 4.407789 5.402621 3.439871 2.708138 2.161203 4.512603 4.985838 3.956125 3.405012 1.086837 3.876495 2.148138 3.396700 4.009042 4.310105 0.000000 5.436045 2.587819 2.014974 1.015255 4.517045 3.709312 3.194935 4.423251 3.300262 2.092713 5.047753 5.190573 5.194318 6.460171 6.463145 7.010628 5.963775 5.048301 5.054958 0.000000 6.898063 8.489055 5.339295 6.604598 7.521807 5.448946 4.639224 3.400295 6.726065 7.306240 5.613551 2.154199 3.875785 1.086082 3.400284 2.154126 5.201256 2.471341 4.962573 7.189458 0.000000 6.922748 8.469270 5.350831 6.606677 7.522352 5.448927 4.639160 3.400393 6.718194 7.294400 5.650478 3.876043 2.154184 3.400362 1.086091 2.154158 5.272574 4.962908 2.471280 7.194113 4.297208 0.000000 7.666414 9.442847 6.107841 7.469488 8.386659 6.217451 5.352139 3.875993 7.590953 8.217461 6.316049 3.400391 3.400230 2.154251 2.154196 1.086125 5.771983 4.292138 4.291963 8.054561 2.480949 2.481039 0.000000 1.1945396 0.3405132 0.2921728 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172 173 174 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.89054 -18.75737 -14.08886 -14.08087 -14.06498 -10.03011 -9.99885 -9.97865 -9.96900 -9.95694 -9.93536 -9.92309 -9.92306 -9.92106 -9.92088 -9.92050 -1.11446 -1.00510 -0.96190 -0.84570 -0.82775 -0.79780 -0.77970 -0.71106 -0.70017 -0.66970 -0.63906 -0.59708 -0.56991 -0.55695 -0.54295 -0.53341 -0.49369 -0.47901 -0.46794 -0.45203 -0.43413 -0.42502 -0.41937 -0.39960 -0.39597 -0.37780 -0.37374 -0.35631 -0.34966 -0.32850 -0.32384 -0.31536 -0.27916 -0.27750 -0.26892 -0.24878 -0.24832 -0.23039 -0.22210 -0.11445 -0.08046 -0.05680 -0.05289 -0.02535 0.02202 0.05621 0.07177 0.08141 0.08225 0.08499 0.09665 0.11178 0.11844 0.12508 0.13047 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3.919425 2.173533 3.439213 1.095439 2.179093 4.282778 5.013527 2.487929 7.772953 4.346443 0.000000 7.921030 9.610818 6.134172 7.507486 8.642103 6.363802 5.425998 3.940466 7.775172 8.368959 6.539891 3.442490 3.442228 2.183046 2.180462 1.095374 6.036511 4.352784 4.337436 8.080854 2.514844 2.512876 0.000000 1.1454800 0.3409778 0.2687131 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= 169 169 169 169 169 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 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= 6105 NPrTT= 32235 LenC2= 5555 LenP2D= 19180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.88D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -736.822077694052 -736.211803550621 0.610274143431 -736.759117495242 -0.547313944621 -737.000955831247 -0.241838336005 -737.022757788696 -0.021801957449 -737.049187918991 -0.026430130295 -737.051646600739 -0.002458681748 -737.051879879806 -0.000233279067 -737.051975351011 -0.000095471205 -737.052006480959 -0.000031129948 -737.052010303174 -0.000003822215 -737.051932120897 0.000078182276 -737.051930143222 0.000001977675 -737.051932758012 -0.000002614790 -737.051932719381 0.000000038631 -737.051932778955 -0.000000059574 -737.051932785702 -0.000000006747 -737.051932786045 -0.000000000344 -737.051932786087 -0.000000000042 -737.051932786070 0.000000000017 -737.051932786 20 7.348742740735e+02 -3.721468928637e+03 1.248406703297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.46541744e+00 -1.37516960e-01 -2.84438694e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.002004745 -0.027452807 -0.000715954 -0.050592877 0.023118622 0.000402651 0.007787127 0.038055366 0.000558276 0.013410643 -0.003619650 -0.000334674 -0.043861175 0.002971123 -0.000007247 0.026922109 0.000951811 -0.001938726 -0.001469393 -0.017719720 -0.000686339 -0.009394979 0.005649145 -0.000374882 -0.003665411 0.003836587 0.001191259 0.005035670 -0.004357165 0.000415477 0.027586787 -0.019143466 0.001322844 -0.001115761 -0.001253743 -0.012669201 -0.001338568 -0.000896694 0.012705252 0.005647858 -0.001353492 -0.009570083 0.005534546 -0.001096493 0.009621587 0.012791188 -0.002116785 -0.000015975 0.004662454 -0.001645908 0.000231053 -0.004228013 0.001288465 -0.004371782 -0.004248050 0.001366937 0.004382781 -0.003889815 0.005022266 -0.000167032 0.002987460 -0.000383073 -0.005600664 0.002961271 -0.000225829 0.005603833 0.006472185 -0.000995497 0.000017546 0.050592877 0.012550431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -737.074518249000 -737.074652074694 -0.000133825694 -737.074636387691 0.000015687003 -737.074656086800 -0.000019699108 -737.074656215313 -0.000000128513 -737.074656550225 -0.000000334912 -737.074656568779 -0.000000018554 -737.074656570045 -0.000000001266 -737.074656570322 -0.000000000277 -737.074656570353 -0.000000000030 -737.074656570375 -0.000000000023 -737.074656570 11 7.337153249607e+02 -3.685627011798e+03 1.231208959232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.887180 -18.766737 -14.092523 -14.089829 -14.071089 -10.040154 -10.008217 -9.987837 -9.983652 -9.970559 -9.944404 -9.931130 -9.927978 -9.927284 -9.925807 -9.924599 -1.077453 -0.992360 -0.950650 -0.840330 -0.820178 -0.788412 -0.768731 -0.706039 -0.696094 -0.664160 -0.630593 -0.593196 -0.571039 -0.553343 -0.529640 -0.525477 -0.489554 -0.468935 -0.454462 -0.452290 -0.426648 -0.420122 -0.411451 -0.399867 -0.393666 -0.378521 -0.371245 -0.365338 -0.339938 -0.330517 -0.322628 -0.312672 -0.291884 -0.281692 -0.279727 -0.258267 -0.247598 -0.230246 -0.218994 -0.126312 -0.095618 -0.064027 -0.057909 -0.024707 -0.019093 0.053036 0.057346 0.063746 0.069381 0.084013 0.089640 0.105263 0.115656 0.125007 0.138271 0.146706 0.159678 0.166081 0.172704 0.178761 0.187776 0.205964 0.219754 0.223761 0.232330 0.252380 0.255671 0.260863 0.273571 0.278726 0.288752 0.297135 0.300610 0.311457 0.327520 0.333369 0.344376 0.346049 0.355010 0.363133 0.369959 0.373326 0.376384 0.379167 0.387246 0.396657 0.408151 0.412241 0.418539 0.435047 0.449866 0.459806 0.463037 0.476296 0.480412 0.496197 0.514015 0.519215 0.543857 0.557812 0.559100 0.581421 0.593779 0.606053 0.616209 0.644428 0.648327 0.655666 0.677351 0.684208 0.693847 0.723764 0.770827 0.788703 0.794705 0.817764 0.832035 0.849366 0.860299 0.894045 0.913617 0.923488 0.930845 0.951413 0.971338 0.988504 1.028372 1.042044 1.065821 1.098815 1.115105 1.152041 1.163950 1.206088 1.245622 1.296648 1.319073 1.408628 1.456041 1.474807 1.632310 1.690486 22.228422 22.418222 22.482071 22.530221 22.536957 22.560150 22.602136 22.660828 22.671118 22.696960 22.757604 31.386097 31.458432 31.505727 41.417821 41.537815 29.116101 29.117280 22.045597 22.047470 22.046830 15.956307 15.953862 15.953358 15.949959 15.951593 15.954120 15.954440 15.955635 15.956082 15.955638 15.954523 2.414774 2.231323 2.366734 2.237245 1.819431 1.671474 1.947572 1.708495 1.619262 1.802747 1.779843 1.678127 1.423679 1.656289 1.522757 1.738529 1.212837 1.773362 1.433333 1.340000 1.557311 1.494762 1.552089 1.469393 1.208921 2.243750 2.388650 1.336239 1.238565 1.457545 1.383532 1.704917 2.138090 1.731607 2.078872 1.357314 1.155791 2.351618 1.762086 2.077324 1.932530 1.658791 1.432134 2.572226 2.393414 1.890804 2.046266 1.854792 1.361053 1.675356 2.159296 1.928494 1.159245 1.232934 1.385152 1.467359 1.967697 1.537568 1.148663 1.979683 1.457364 1.106292 1.267520 1.886066 1.318362 1.768452 1.766957 1.293487 1.535548 1.946856 1.768705 2.269349 1.504418 1.836795 1.676768 1.622706 2.149740 1.935291 1.387040 1.652340 1.757178 1.743553 1.571636 1.678538 2.345849 2.177009 2.005777 2.012815 1.815007 2.497345 2.149379 2.025844 1.939220 1.774968 1.889489 2.507807 3.066570 2.042227 2.549911 2.427831 1.995662 2.220131 2.004447 2.727370 2.515090 2.120046 2.225616 2.401531 2.307597 2.659316 2.490575 2.661454 2.375470 2.359756 2.496340 2.648248 2.562438 2.618834 2.447241 2.833331 2.878604 2.614244 2.887355 2.811272 2.923849 2.825908 3.076161 2.923354 2.768201 2.852762 2.683341 3.026256 2.544701 2.928992 2.710847 3.032115 3.246913 4.228299 3.879811 3.097089 5.069695 5.188416 57.417048 57.408964 57.405498 57.407974 57.406682 57.401112 57.402852 57.396931 57.397877 57.384571 57.380369 80.089806 80.063151 80.050122 105.845721 105.842712 7.337153249607D+02 PT2778.700S Tue May 2 23:42:15 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N C C C C C C C C C C C H H H H H H H -0.127583 -0.207496 0.055202 -0.423489 0.035534 0.155967 -0.066068 0.387184 -0.103251 0.187469 -0.292296 -0.394167 -0.393358 -0.225956 -0.226122 -0.238576 0.294084 0.252369 0.252136 0.359362 0.239222 0.239296 0.240538 0.00000 -10.04015 -10.00822 -9.98784 -9.98365 -9.97056 -9.94440 -9.93113 -9.92798 -9.92728 -9.92581 -9.92460 -1.07745 -0.99236 -0.95065 -0.84033 -0.82018 -0.78841 -0.76873 -0.70604 -0.69609 -0.66416 -0.63059 -0.59320 -0.57104 -0.55334 -0.52964 -0.52548 -0.48955 -0.46894 -0.45446 -0.45229 -0.42665 -0.42012 -0.41145 -0.39987 -0.39367 -0.37852 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13268 0.85890 0.98605 0.90617 0.97809 1.15746 1.19559 0.16496 0.35485 0.42823 1.13256 0.85911 0.97908 0.86395 1.05599 1.23566 1.07207 0.23796 0.40565 0.37781 1.15997 0.83001 0.90438 0.79540 0.87111 1.05388 0.91812 0.03621 0.18795 0.25903 1.15928 0.83103 0.83918 0.73736 0.90673 1.03691 1.12252 0.10017 0.28756 0.41524 1.16049 0.82940 0.95565 0.86726 0.98607 0.79902 0.89524 0.18196 0.06791 0.23846 1.17427 0.81388 0.75144 0.43172 0.90228 0.90259 0.84401 -0.09590 -0.08074 0.20631 1.17431 0.81383 0.75824 0.45586 0.92897 0.84510 0.81654 -0.09319 0.06925 0.21484 1.17435 0.81389 0.75488 0.43403 0.88766 0.83939 0.88027 -0.12521 0.07796 -0.11756 1.17432 0.81381 0.76824 0.42554 0.89405 0.89102 0.82399 0.05092 0.01986 0.20321 1.17447 0.81403 0.78866 0.20084 0.85184 0.86728 0.78897 0.02221 0.14839 0.15530 1.17445 0.81395 0.77574 0.55394 0.79883 0.92656 0.81833 0.07715 0.11975 0.18712 1.17439 0.81401 0.75428 0.56172 0.92301 0.81036 0.87529 0.05328 0.20440 0.19827 1.17437 0.81401 0.75057 0.56685 0.92722 0.81339 0.87446 0.08503 0.22130 0.16990 1.17442 0.81413 0.75560 0.53125 0.92253 0.81005 0.87193 0.03384 0.17983 0.13272 1.17441 0.81413 0.75515 0.52710 0.91499 0.81388 0.87664 0.00857 0.20497 0.14319 1.17443 0.81415 0.75714 0.53730 0.94125 0.80246 0.85437 0.14695 0.15424 0.05314 0.50532 0.20174 0.51248 0.22251 0.51781 0.24838 0.48635 0.15483 0.51521 0.25088 0.51543 0.25158 0.51514 0.24908 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 O O N N N C C C C C C C C C C C H H H H H H H -0.162983 -0.219858 -0.016066 -0.435998 0.018543 0.150138 0.016252 0.380360 -0.064963 0.188005 -0.245812 -0.369016 -0.397120 -0.226287 -0.233030 -0.235426 0.292936 0.265004 0.233813 0.358820 0.233910 0.232993 0.235787 0.00000 2.51699067e+00 -1.66427479e-01 -9.84634424e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3976 -0.4230 -0.2503 6.4164 -107.8746 -89.1487 -87.4679 -4.5593 2.6191 -5.1282 -13.0442 5.6817 7.3625 -4.5593 2.6191 -5.1282 177.9196 10.2061 -8.2030 2.6595 -5.1445 -12.9021 3.0411 4.1921 -8.5286 -17.6777 -4003.0013 -830.8102 -385.9316 55.8603 50.3865 -55.2227 180.5738 70.4251 189.3762 -851.1554 -674.6909 -194.0200 41.4436 54.4429 -8.0418 0 -737.0746566 7.178E-9 2.369E-4 -9.6980596,4.2242415,5.4738181,-3.3897207,1.9472224,-3.8127258 C01 [X(C11H7N3O2)] 2.5169907 -0.1664275 -0.0984634 @ -0.000331732 0.000626148 0.000705231 0.000000418 0.000012627 0.000062075 -0.000536174 0.000310953 -0.000183544 0.000555443 0.000038382 0.000036541 0.000051455 -0.000561422 -0.000351266 -0.000136339 -0.000056408 0.000039579 0.000648515 -0.000163955 0.000507146 -0.000548243 0.000039329 -0.000248497 0.000070725 0.000214896 0.000126424 -0.000121683 -0.000221649 -0.000168926 0.000184648 -0.000203136 -0.000496167 0.000231699 0.000104629 -0.000028159 0.000038978 -0.000035998 0.000002652 -0.000122759 0.000016248 -0.000033743 -0.000031533 -0.000009865 0.000017307 0.000065916 -0.000052550 0.000039285 0.000072072 -0.000008424 -0.000117482 -0.000036022 -0.000038130 -0.000002672 -0.000065181 -0.000025476 0.000067850 -0.000003436 0.000001439 0.000004982 0.000008232 -0.000003623 0.000000169 0.000007731 0.000001310 0.000004269 -0.000002730 0.000014676 0.000016946 206.13659999999993 AuxInfo=1/0/N:16,14,15,12,13,11,8,6,7,9,10,3,4,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,15.1/rA:23OO1N2NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1;;s3s6;s7;s5s6;s2s4s9;s1s6;s8;s8;s12;s13;s14s15;s11;s12;s13;s4;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000033029 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H7N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,11,8,6,7,9,10,3,4,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,15.1/rA:23OO1N2NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1;;s3s6;s7;s5s6;s2s4s9;s1s6;s8;s8;s12;s13;s14s15;s11;s12;s13;s4;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12858.inp" -scrdir="/scratch/" chk=000033029-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 000033029 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000681 0.000234 0.019783 0.005032 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.364993e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.6280786771 174 412 174 55 55 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 0 206.13659999999993 AuxInfo=1/0/N:16,14,15,12,13,11,8,6,7,9,10,3,4,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,15.1/rA:23OO1N2NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1;;s3s6;s7;s5s6;s2s4s9;s1s6;s8;s8;s12;s13;s14s15;s11;s12;s13;s4;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.423956 0.000000 4.620605 3.660003 0.000000 4.518885 2.336830 1.387521 0.000000 1.469921 3.044582 4.197439 3.674492 0.000000 2.272278 3.745876 2.419298 2.718716 2.351745 0.000000 3.717065 4.200458 1.342062 2.343134 3.702161 1.456687 0.000000 4.609772 5.680170 2.407684 3.688775 4.946863 2.595215 1.485664 0.000000 2.211384 2.466744 2.852793 2.376919 1.355115 1.452020 2.522544 3.909239 0.000000 3.660546 1.259079 2.550337 1.419983 2.515333 2.550646 2.948594 4.432097 1.477932 0.000000 1.388029 4.706910 3.777801 4.076556 2.336758 1.391978 2.638387 3.290286 2.240886 3.653544 0.000000 5.895320 6.440469 2.859440 4.227677 6.133362 3.820181 2.514813 1.421570 5.002827 5.251044 4.600189 0.000000 4.622929 6.590664 3.663486 4.832391 5.304093 3.103083 2.535122 1.421324 4.524660 5.342706 3.255873 2.447622 0.000000 6.932126 7.838367 4.245971 5.624195 7.351052 5.013224 3.811869 2.457760 6.296550 6.637937 5.572070 1.409069 2.823077 0.000000 5.891994 7.964421 4.825542 6.093409 6.678154 4.493972 3.827521 2.459623 5.926663 6.712929 4.530080 2.824081 1.411524 2.444685 0.000000 6.935616 8.517144 5.065522 6.430930 7.590658 5.291488 4.330637 2.845099 6.692040 7.274128 5.548182 2.449939 2.449455 1.415644 1.413355 0.000000 2.100564 5.788582 4.487183 5.001847 3.334877 2.290037 3.207461 3.389428 3.322464 4.710452 1.086368 4.665345 2.961067 5.399093 4.023244 5.137890 0.000000 6.239091 6.090671 2.556425 3.820076 6.248935 4.076099 2.705035 2.171042 5.027291 4.994708 5.059526 1.094216 3.434199 2.181689 3.918226 3.445929 5.304166 0.000000 3.950048 6.396028 3.995700 4.950495 4.758742 2.839747 2.766453 2.188410 4.185338 5.192530 2.680198 3.444944 1.095265 3.917183 2.167469 3.434715 2.321170 4.344294 0.000000 5.497357 2.527132 2.026215 1.023984 4.543915 3.741014 3.226355 4.433773 3.313807 2.082443 5.100165 4.735261 5.652287 6.100394 6.837837 7.034866 6.020875 4.144034 5.851386 0.000000 7.916923 8.524924 4.907595 6.253347 8.267461 5.951464 4.684996 3.447330 7.165857 7.371561 6.577058 2.171423 3.918436 1.095363 3.438434 2.180416 6.429701 2.511519 5.012465 6.596538 0.000000 6.245228 8.727943 5.779079 6.988447 7.182216 5.162268 4.706412 3.448924 6.580949 7.489428 4.957391 3.919425 2.173534 3.439213 1.095439 2.179093 4.282778 5.013526 2.487928 7.772953 4.346443 0.000000 7.921030 9.610818 6.134172 7.507487 8.642103 6.363803 5.425998 3.940465 7.775173 8.368960 6.539891 3.442490 3.442229 2.183046 2.180462 1.095374 6.036511 4.352783 4.337436 8.080854 2.514844 2.512877 0.000000 C11H7N3O2 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 0 206.13659999999993 AuxInfo=1/0/N:16,14,15,12,13,11,8,6,7,9,10,3,4,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,15.1/rA:23OO1N2NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1;;s3s6;s7;s5s6;s2s4s9;s1s6;s8;s8;s12;s13;s14s15;s11;s12;s13;s4;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1454801 0.3409778 0.2687131 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= 6105 NPrTT= 32235 LenC2= 5555 LenP2D= 19180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.88D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -736.853040553960 -736.177853189414 0.675187364546 -736.720260314469 -0.542407125055 -737.009789475599 -0.289529161130 -737.026438671215 -0.016649195616 -737.071275376005 -0.044836704791 -737.074027210650 -0.002751834645 -737.074527237733 -0.000500027083 -737.074655194818 -0.000127957084 -737.074678562733 -0.000023367915 -737.074640786117 0.000037776615 -737.074636820497 0.000003965620 -737.074641334488 -0.000004513991 -737.074641402337 -0.000000067849 -737.074641442867 -0.000000040530 -737.074641449596 -0.000000006729 -737.074641450122 -0.000000000526 -737.074641450176 -0.000000000054 -737.074641450191 -0.000000000015 -737.074641450 19 7.337154653007e+02 -3.685627381824e+03 1.231209196396e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594561. 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= 15225 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= 9.09D-15 1.39D-09 XBig12= 7.37D+02 1.90D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.09D-15 1.39D-09 XBig12= 3.28D+02 4.75D+00. 69 vectors produced by pass 2 Test12= 9.09D-15 1.39D-09 XBig12= 1.83D+00 1.81D-01. 69 vectors produced by pass 3 Test12= 9.09D-15 1.39D-09 XBig12= 1.83D-03 4.90D-03. 62 vectors produced by pass 4 Test12= 9.09D-15 1.39D-09 XBig12= 7.46D-07 7.38D-05. 18 vectors produced by pass 5 Test12= 9.09D-15 1.39D-09 XBig12= 7.24D-11 9.06D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.39D-09 XBig12= 1.34D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 358 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.369 -15.760 151.866 4.081 7.605 64.961 489.870 -67.775 384.551 14.120 16.761 107.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1165.900S Tue May 2 23:47:24 2017 -18.88717 -18.76674 -14.09253 -14.08983 -14.07109 -10.04015 -10.00821 -9.98784 -9.98365 -9.97056 -9.94440 -9.93112 -9.92797 -9.92728 -9.92580 -9.92459 -1.07745 -0.99236 -0.95065 -0.84033 -0.82018 -0.78841 -0.76873 -0.70604 -0.69609 -0.66416 -0.63059 -0.59319 -0.57104 -0.55334 -0.52964 -0.52548 -0.48955 -0.46894 -0.45446 -0.45229 -0.42665 -0.42012 -0.41145 -0.39986 -0.39366 -0.37852 -0.37124 -0.36533 -0.33993 -0.33051 -0.32262 -0.31267 -0.29188 -0.28169 -0.27973 -0.25827 -0.24760 -0.23025 -0.21899 -0.12631 -0.09562 -0.06402 -0.05791 -0.02471 -0.01909 0.05303 0.05735 0.06375 0.06939 0.08401 0.08965 0.10527 0.11567 0.12501 0.13825 0.14670 0.15968 0.16607 0.17268 0.17877 0.18778 0.20593 0.21974 0.22380 0.23229 0.25239 0.25567 0.26089 0.27360 0.27872 0.28876 0.29715 0.30061 0.31147 0.32753 0.33335 0.34438 0.34608 0.35508 0.36314 0.36998 0.37335 0.37636 0.37918 0.38724 0.39666 0.40816 0.41228 0.41855 0.43506 0.44987 0.45982 0.46303 0.47631 0.48046 0.49621 0.51402 0.51921 0.54386 0.55783 0.55910 0.58144 0.59380 0.60608 0.61623 0.64446 0.64835 0.65567 0.67734 0.68421 0.69384 0.72376 0.77081 0.78870 0.79470 0.81775 0.83203 0.84936 0.86030 0.89406 0.91360 0.92346 0.93085 0.95141 0.97133 0.98847 1.02844 1.04198 1.06580 1.09879 1.11511 1.15206 1.16394 1.20609 1.24562 1.29663 1.31906 1.40860 1.45605 1.47485 1.63232 1.69049 22.22842 22.41822 22.48207 22.53022 22.53696 22.56015 22.60214 22.66083 22.67112 22.69696 22.75761 31.38609 31.45843 31.50573 41.41783 41.53781 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 O O N N N C C C C C C C C C C C H H H H H H H -0.162972 -0.219838 -0.016015 -0.436046 0.018540 0.150372 0.016161 0.380562 -0.065109 0.188034 -0.245793 -0.369097 -0.397252 -0.226313 -0.233056 -0.235403 0.292900 0.265023 0.233808 0.358826 0.233919 0.232986 0.235765 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N C C C C C C C C C C C -0.162972 -0.219838 -0.016015 -0.077220 0.018540 0.150372 0.016161 0.380562 -0.065109 0.188034 0.047107 -0.104075 -0.163444 0.007606 -0.000070 0.000362 0.00000 -2.51991122e+00 1.30473372e-01 -7.74453974e-02 2.33369268e+02 -1.57599794e+01 1.51866174e+02 4.08115975e+00 7.60525197e+00 6.49611443e+01 -7.5356 -3.0062 -0.0011 -0.0010 -0.0008 7.0288 50.3088 63.0289 102.4239 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.2469 63.0256 102.4234 144.6589 195.3008 236.7527 256.5674 297.9559 315.0374 374.3029 404.2796 485.1700 502.4528 544.3734 566.6216 588.9140 597.7960 614.9743 642.2712 660.6391 700.8014 727.8789 750.5707 764.3134 776.8193 784.0916 810.5201 854.3335 889.1206 928.2891 941.0831 980.2067 989.9636 1001.0320 1025.9039 1048.3893 1070.0624 1088.6348 1104.6571 1175.6017 1189.2922 1198.4505 1224.6841 1315.5938 1326.4945 1369.0741 1379.6314 1387.3638 1434.3365 1437.1416 1487.3693 1503.6390 1567.3015 1588.0391 1612.5624 1646.0505 3130.1731 3138.4300 3150.4299 3161.8014 3172.7269 3257.4287 3532.6179 4.3400 7.5635 5.5963 7.0591 5.4156 7.6487 7.8582 7.0093 8.5929 6.7666 2.8544 4.3201 11.3486 7.2658 5.7441 6.0152 6.4166 6.3261 7.0216 3.7014 1.8309 7.8379 1.3369 3.3741 2.2643 4.4555 2.2424 1.2495 7.5480 1.5624 5.2074 1.4448 5.0952 1.3343 2.3889 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