Gaussian 09 GINC-KIMIK2076 CBGUSER 000014237 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.0737 0 1 AuxInfo=1/0/N:5,6,7,8,4,9,3,1,2/E:(1,2,3)/CRV:6.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s2s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30662.inp" -scrdir="/scratch/" chk=000014237.chk nprocshared=4 mem=3GB #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 000014237 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 23 9 4 5 6 7 8 10 11 12 13 14 15 16 17 18 19 20 9 21 22 1.3564 0.9809 1.2241 1.5511 1.5376 1.5412 1.5376 1.5282 1.0989 1.0991 1.0956 1.0957 1.0957 1.0967 1.0958 1.0947 1.0957 1.0947 1.0962 1.5084 1.0934 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 6 3 3 3 8 8 10 3 3 3 12 12 13 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 9 9 21 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 23 5 6 7 6 7 7 8 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 22 21 22 22 2 8 8 111.9172 111.202 108.1906 111.1237 108.4916 109.246 108.5058 115.668 108.7453 108.5289 108.8869 108.9738 105.566 110.8588 111.0887 111.4775 107.7147 107.7723 107.763 110.7096 111.3324 112.4146 107.3577 106.5288 108.2463 110.9098 112.1066 111.0015 107.928 107.6319 107.0583 110.4699 111.3506 110.6088 106.886 107.7861 109.6071 123.4213 112.5937 123.9796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 10 10 10 11 11 11 4 4 21 21 22 22 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 2 8 8 10 11 8 10 11 8 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 22 9 21 22 9 21 22 1 2 1 2 1 2 0.3062 179.4906 -177.4347 59.7216 -54.6473 -58.3856 178.7707 64.4017 60.6346 -62.2091 -176.578 -60.9498 58.7817 178.9879 -179.8186 -60.087 60.1192 62.0657 -178.2028 -57.9966 -172.6926 -53.3486 68.2986 -51.942 67.402 -170.9508 66.6428 -174.0132 -52.366 57.3408 -63.3803 176.9444 -65.7213 173.5576 53.8823 176.1718 55.4507 -64.2245 177.0773 58.4696 -63.6663 -60.1539 -178.7616 59.1026 54.5255 -64.0823 173.7819 177.1893 -3.6316 -61.5163 117.6628 56.2374 -124.5835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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= 3403 NPrTT= 16884 LenC2= 3265 LenP2D= 11661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.45D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00236 0.00266 0.00274 0.00383 0.00653 0.02264 0.03232 0.03693 0.04530 0.04596 0.04832 0.04938 0.05030 0.05266 0.05337 0.05425 0.05462 0.05472 0.05485 0.05508 0.08791 0.09503 0.12535 0.13186 0.14211 0.14311 0.14591 0.15928 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16120 0.16199 0.21770 0.22324 0.23804 0.26043 0.28134 0.28687 0.29066 0.29512 0.31018 0.32164 0.33781 0.33856 0.34003 0.34112 0.34138 0.34160 0.34164 0.34200 0.34205 0.34277 0.34334 0.34417 0.35134 0.42239 0.50767 0.83835 RFO step: Lambda=-7.33210409D-07. 1 2 3 0.00148152 0.00000161 0.00000000 0.00000221 0.00000174 0.00000174 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.65903 1.88229 2.36360 2.94916 2.93535 2.93387 2.93389 2.91097 2.09325 2.09291 2.09094 2.09103 2.09047 2.09015 2.09127 2.08985 2.09126 2.09003 2.09047 2.86424 2.09240 2.09081 1.90165 1.87695 1.93638 1.93622 1.90080 1.89946 1.91303 2.01286 1.89886 1.90039 1.89798 1.89757 1.84930 1.93742 1.93862 1.93590 1.88189 1.88386 1.88390 1.92765 1.93788 1.95356 1.88221 1.87337 1.88639 1.93776 1.95470 1.92811 1.88599 1.88156 1.87285 1.96725 1.94775 1.95304 1.87020 1.87527 1.84353 2.12046 1.93574 2.22698 -0.00362 3.13424 -3.14151 1.00439 -1.00355 -1.06447 3.08142 1.07348 1.06635 -1.07094 -3.07888 -1.04656 1.04711 -3.14089 3.13694 -1.05258 1.04260 1.05220 -3.13732 -1.04214 -3.05027 -0.96314 1.14667 -0.98764 1.09950 -3.07388 1.08864 -3.10741 -0.99761 0.96469 -1.14530 3.05124 -1.09703 3.07616 0.98952 3.10906 0.99907 -1.08758 3.12198 1.01644 -1.04523 -1.02345 -3.12899 1.09253 0.98252 -1.12302 3.09850 3.09143 -0.05418 -1.04237 2.09520 0.93177 -2.21384 0.00019 -0.00011 -0.00050 0.00001 -0.00014 0.00012 0.00005 0.00005 0.00006 0.00003 0.00003 0.00002 -0.00001 0.00008 0.00004 0.00003 0.00004 0.00003 0.00003 0.00007 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00002 0.00002 0.00002 -0.00007 -0.00002 0.00002 0.00002 0.00007 0.00001 0.00002 -0.00004 -0.00005 -0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00005 0.00001 0.00004 0.00004 0.00015 -0.00020 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00005 -0.00014 -0.00015 -0.00034 -0.00015 -0.00015 0.00009 -0.00007 -0.00007 -0.00008 -0.00009 -0.00009 -0.00009 -0.00014 -0.00007 -0.00010 -0.00011 -0.00010 -0.00010 -0.00011 0.00002 -0.00013 -0.00010 0.00025 0.00032 -0.00028 -0.00010 0.00003 0.00011 -0.00006 0.00000 0.00003 -0.00011 -0.00001 0.00016 -0.00008 0.00005 0.00003 -0.00009 0.00001 0.00000 0.00000 0.00015 0.00012 0.00012 -0.00013 -0.00021 -0.00007 0.00007 0.00003 0.00005 -0.00007 -0.00004 -0.00005 -0.00002 -0.00011 -0.00026 0.00001 0.00011 0.00032 0.00003 0.00014 -0.00013 -0.00006 0.00017 0.00026 0.00025 0.00039 0.00033 0.00032 0.00046 -0.00001 -0.00002 0.00012 -0.00054 -0.00047 -0.00051 -0.00041 -0.00035 -0.00039 -0.00042 -0.00035 -0.00039 -0.00027 -0.00026 -0.00018 -0.00002 -0.00001 0.00006 0.00009 0.00010 0.00018 -0.00005 -0.00003 -0.00002 -0.00044 -0.00043 -0.00042 -0.00051 -0.00050 -0.00048 0.00018 0.00026 0.00011 0.00021 0.00029 0.00014 0.00019 0.00028 0.00013 -0.00006 0.00019 -0.00021 0.00004 0.00021 0.00046 0.00055 -0.00014 -0.00041 0.00014 -0.00041 0.00028 0.00018 0.00019 0.00022 0.00015 0.00012 0.00009 0.00004 0.00027 0.00017 0.00015 0.00016 0.00013 0.00016 0.00007 -0.00003 0.00003 -0.00040 -0.00012 0.00003 0.00015 -0.00003 0.00006 -0.00010 -0.00001 0.00009 -0.00009 -0.00003 0.00030 -0.00030 0.00007 0.00011 -0.00038 -0.00005 0.00013 0.00014 0.00030 -0.00001 0.00006 -0.00016 -0.00025 0.00003 0.00005 0.00002 0.00020 -0.00006 -0.00011 -0.00012 -0.00028 0.00002 -0.00037 0.00015 0.00015 0.00040 0.00064 -0.00095 0.00031 0.00004 0.00015 -0.00082 -0.00085 -0.00051 -0.00092 -0.00095 -0.00060 -0.00092 -0.00095 -0.00060 -0.00082 -0.00077 -0.00077 -0.00077 -0.00072 -0.00072 -0.00067 -0.00061 -0.00062 0.00038 0.00037 0.00045 0.00024 0.00023 0.00030 0.00023 0.00023 0.00030 -0.00218 -0.00215 -0.00215 -0.00216 -0.00214 -0.00213 -0.00210 -0.00208 -0.00207 0.00205 0.00205 0.00178 0.00215 0.00215 0.00187 0.00194 0.00194 0.00167 0.00103 0.00115 0.00098 0.00110 0.00158 0.00170 0.00040 -0.00029 -0.00075 0.00000 -0.00057 0.00037 0.00011 0.00011 0.00014 0.00007 0.00004 0.00000 -0.00010 0.00020 0.00007 0.00004 0.00006 0.00003 0.00005 0.00009 -0.00016 -0.00008 -0.00015 0.00020 -0.00025 0.00005 0.00000 0.00017 -0.00016 0.00000 0.00012 -0.00020 -0.00004 0.00046 -0.00037 0.00012 0.00013 -0.00048 -0.00003 0.00013 0.00014 0.00045 0.00011 0.00018 -0.00029 -0.00046 -0.00003 0.00012 0.00005 0.00025 -0.00012 -0.00015 -0.00017 -0.00031 -0.00010 -0.00063 0.00016 0.00026 0.00072 0.00066 -0.00082 0.00017 -0.00002 0.00032 -0.00056 -0.00060 -0.00012 -0.00058 -0.00062 -0.00014 -0.00092 -0.00096 -0.00048 -0.00136 -0.00124 -0.00129 -0.00119 -0.00106 -0.00111 -0.00109 -0.00097 -0.00101 0.00011 0.00011 0.00027 0.00021 0.00021 0.00037 0.00033 0.00033 0.00048 -0.00222 -0.00219 -0.00217 -0.00260 -0.00257 -0.00255 -0.00261 -0.00257 -0.00256 0.00223 0.00232 0.00189 0.00236 0.00244 0.00202 0.00214 0.00222 0.00180 0.00097 0.00134 0.00076 0.00113 0.00179 0.00216 2.65943 1.88200 2.36285 2.94916 2.93479 2.93424 2.93400 2.91108 2.09338 2.09298 2.09098 2.09103 2.09037 2.09035 2.09134 2.08989 2.09132 2.09005 2.09052 2.86433 2.09224 2.09073 1.90149 1.87716 1.93613 1.93627 1.90079 1.89964 1.91288 2.01286 1.89898 1.90019 1.89794 1.89803 1.84893 1.93754 1.93875 1.93542 1.88186 1.88399 1.88404 1.92811 1.93798 1.95374 1.88192 1.87292 1.88636 1.93788 1.95475 1.92836 1.88586 1.88141 1.87267 1.96695 1.94766 1.95240 1.87035 1.87554 1.84425 2.12112 1.93492 2.22714 -0.00364 3.13456 3.14112 1.00378 -1.00367 -1.06505 3.08080 1.07334 1.06543 -1.07191 -3.07936 -1.04792 1.04587 3.14101 3.13575 -1.05364 1.04149 1.05111 -3.13829 -1.04315 -3.05016 -0.96302 1.14694 -0.98742 1.09971 -3.07352 1.08896 -3.10709 -0.99713 0.96247 -1.14749 3.04907 -1.09963 3.07359 0.98697 3.10645 0.99649 -1.09013 3.12421 1.01875 -1.04334 -1.02109 -3.12655 1.09455 0.98466 -1.12080 3.10030 3.09240 -0.05284 -1.04161 2.09634 0.93356 -2.21168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000500 0.000064 0.007159 0.001481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.323560e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 23 9 4 5 6 7 8 10 11 12 13 14 15 16 17 18 19 20 9 21 22 1.4071 0.9961 1.2508 1.5606 1.5533 1.5525 1.5526 1.5404 1.1077 1.1075 1.1065 1.1065 1.1062 1.1061 1.1067 1.1059 1.1066 1.106 1.1062 1.5157 1.1073 1.1064 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 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 9 4 4 4 5 5 6 3 3 3 8 8 10 3 3 3 12 12 13 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 9 9 21 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 23 5 6 7 6 7 7 8 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 22 21 22 22 2 8 8 108.9565 107.5416 110.9462 110.9374 108.9076 108.8313 109.6088 115.3284 108.7964 108.8843 108.7462 108.7229 105.9572 111.0061 111.0746 110.9188 107.8246 107.937 107.9393 110.4464 111.0321 111.9307 107.8428 107.3363 108.0821 111.0255 111.9962 110.4725 108.0591 107.8056 107.3063 112.7152 111.5979 111.9008 107.1544 107.4453 105.6266 121.4934 110.9099 127.5963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 23 23 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 10 10 10 11 11 11 4 4 21 21 22 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 2 8 8 10 11 8 10 11 8 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 22 9 21 22 9 21 22 1 2 1 2 1 -0.2073 179.5789 180.005 57.5471 -57.4994 -60.9897 176.5525 61.506 61.0973 -61.3606 -176.4071 -59.9633 59.9951 180.0401 179.7332 -60.3084 59.7366 60.2865 -179.755 -59.7101 -174.7676 -55.1836 65.6993 -56.5875 62.9966 -176.1206 62.3743 -178.0417 -57.1588 55.2729 -65.621 174.8231 -62.855 176.2511 56.6952 178.1362 57.2422 -62.3136 178.8761 58.2375 -59.8872 -58.6393 -179.2778 62.5974 56.2943 -64.3443 177.531 177.1258 -3.1044 -59.7237 120.0462 53.3866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 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1.788335 0.000000 4.862363 5.121130 2.217185 2.883411 3.509358 1.105903 2.783388 2.861907 4.257381 3.892555 3.258295 4.381912 3.822983 3.784075 1.781956 1.790925 0.000000 5.476496 5.136231 2.206344 2.786147 2.801789 3.511374 1.106649 3.423769 4.598496 2.569868 3.788214 2.599490 3.819558 3.162892 3.826170 4.376524 3.803062 0.000000 4.842440 5.172062 2.218086 2.883612 3.509103 2.785097 1.105994 2.863098 4.274358 3.255216 3.893904 3.820286 4.383105 3.783574 3.148029 3.804286 2.573016 1.790737 0.000000 6.405833 6.275257 2.198990 3.527489 2.742256 2.803299 1.106230 4.164538 5.598467 3.787453 4.356803 3.087419 3.769924 2.527708 2.614853 3.826696 3.145835 1.788047 1.781822 0.000000 2.634644 3.152667 2.891771 2.203305 4.296534 2.804330 3.509272 1.107252 2.124460 3.102916 2.555605 4.815431 4.479826 5.037607 3.842043 2.997643 2.259876 4.083058 3.101913 4.398423 0.000000 2.589873 3.188301 2.908436 2.206461 4.308337 3.531564 2.823800 1.106409 2.127666 2.548503 3.104079 4.484338 4.826677 5.053134 4.422992 4.100020 3.126106 3.010152 2.283212 3.863405 1.763558 0.000000 0.996067 2.387318 5.863893 4.507010 7.017978 6.255900 6.251614 3.274136 1.970449 4.659121 4.662671 7.102204 7.106697 7.982089 7.324974 6.294476 5.794284 6.288611 5.789344 7.321125 3.540549 3.513214 0.000000 3.0532834 0.7325915 0.6869312 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= 117 117 117 117 117 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 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= 3403 NPrTT= 16884 LenC2= 3258 LenP2D= 11609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.65D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.729069727118 -424.840600724761 -0.111530997643 -424.936823718804 -0.096222994043 -424.175237350191 0.761586368613 -424.968225709253 -0.792988359062 -425.048852440203 -0.080626730950 -425.050756417238 -0.001903977035 -425.050943728566 -0.000187311328 -425.050959626778 -0.000015898212 -425.051209037335 -0.000249410557 -425.051209013576 0.000000023758 -425.051209191763 -0.000000178186 -425.051209411572 -0.000000219809 -425.051209455921 -0.000000044350 -425.051209456521 -0.000000000599 -425.051209456551 -0.000000000030 -425.051209456558 -0.000000000008 -425.051209457 17 4.234100312503e+02 -1.939877208699e+03 6.174891344480e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25704225. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.41728513e-02 5.59329038e-01 -8.22653682e-03 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 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012643827 0.029509381 0.000005335 -0.015005728 -0.043206435 0.000671756 -0.002497058 0.010404476 -0.006955384 0.008302409 -0.006198309 0.002633400 -0.005385283 -0.003049205 0.001665482 0.005462015 0.001359041 -0.002476062 0.000315728 -0.000936306 0.002792313 -0.000541016 -0.005030918 0.002470495 0.027913600 0.012109965 -0.000402363 -0.001439796 -0.003152310 0.004978548 -0.000933175 -0.003418383 -0.003759698 -0.000435308 -0.004310581 0.006093923 -0.001198202 -0.004669126 -0.005222324 0.005459999 0.003373695 -0.000388559 0.006577010 0.001435044 -0.000885669 -0.002273255 -0.004097864 -0.005502331 -0.004359358 0.005444926 -0.000018878 -0.000946926 -0.002944245 0.006912609 -0.004308805 0.005697479 -0.000288962 0.006363374 0.001509264 -0.000555403 0.001518914 0.007810085 -0.003807528 0.000272784 0.008719296 0.002100619 -0.010218096 -0.006358968 -0.000061320 0.043206435 0.008729862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -425.057589716141 -425.057624130611 -0.000034414469 -425.057620291869 0.000003838741 -425.057625339396 -0.000005047527 -425.057625627933 -0.000000288537 -425.057625651468 -0.000000023535 -425.057625654563 -0.000000003095 -425.057625654623 -0.000000000060 -425.057625654634 -0.000000000011 -425.057625655 9 4.229018118810e+02 -1.926083634665e+03 6.109025333867e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25702936. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 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 O O O O O O O O O O O O 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 -18.808880 -18.767073 -10.037670 -9.915389 -9.914773 -9.894334 -9.882110 -9.882039 -9.879898 -1.014861 -0.934786 -0.751117 -0.700782 -0.615289 -0.614572 -0.605466 -0.534193 -0.474894 -0.444407 -0.432515 -0.411507 -0.394264 -0.393533 -0.381716 -0.363685 -0.350343 -0.334362 -0.330330 -0.318095 -0.317229 -0.304502 -0.278606 -0.277216 -0.276275 -0.274130 -0.232854 -0.050359 0.038792 0.069222 0.095436 0.110853 0.111203 0.120746 0.132454 0.138600 0.142521 0.146190 0.165887 0.167431 0.170274 0.176855 0.182495 0.193635 0.197007 0.218810 0.235782 0.244232 0.253534 0.265363 0.281040 0.282661 0.291091 0.300577 0.307936 0.328454 0.356290 0.370411 0.382197 0.384920 0.386421 0.408530 0.425435 0.439711 0.465759 0.484780 0.499173 0.509491 0.539524 0.552813 0.609130 0.621943 0.657730 0.684984 0.750223 0.774422 0.812073 0.846783 0.879199 0.908795 0.952425 0.958594 0.971049 0.997802 1.038863 1.046704 1.060499 1.065701 1.113192 1.130387 1.159485 1.170554 1.213251 1.255683 1.280783 1.296714 1.303242 1.445761 1.565123 1.684564 22.384544 22.503711 22.618017 22.637821 22.645925 22.669592 22.687278 41.454245 41.524885 29.116197 29.117232 15.957880 15.955489 15.961531 15.957614 15.956591 15.956795 15.956582 2.509677 2.858578 1.331460 1.481783 1.327566 1.333116 1.561130 1.760674 1.314206 1.535049 1.049957 2.220051 1.081070 1.095031 1.180656 1.312678 1.128643 2.157362 1.149863 1.155047 1.053891 1.149259 1.582399 1.343533 1.332864 2.073413 2.436040 2.263109 1.560195 1.086719 1.028103 1.103941 1.077037 1.140771 1.239237 1.220899 2.101131 1.063023 1.226247 0.981090 1.532031 1.299417 0.926381 1.270599 1.142608 1.334614 1.423313 1.578524 1.578285 1.379233 1.733631 1.239859 1.198690 1.327682 1.082848 1.692308 1.996888 2.039972 1.459630 1.840082 0.987494 2.149941 2.916340 1.516302 2.803683 1.738333 3.065158 2.350922 2.200327 1.849552 2.620820 1.998750 2.572560 2.156639 2.519824 2.741470 2.585020 3.086449 2.720709 3.001853 3.193270 3.158528 2.986342 3.036549 2.689399 2.559279 2.722028 2.627881 2.640729 2.579468 2.624437 2.617030 2.631787 2.852987 2.645455 2.928075 2.660503 2.952315 4.798172 5.186555 57.405575 57.409577 57.403651 57.398438 57.398497 57.387114 57.373548 105.854686 105.842865 4.229018118810D+02 PT495.200S 2017-04-20T09:13:59.000+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 O O C C C C C C C H H H H H H H H H H H H H H -0.395789 -0.218244 0.342138 -0.406078 -0.731874 -0.750229 -0.744856 -0.534694 0.156875 0.218642 0.222939 0.214911 0.215679 0.212773 0.215401 0.217207 0.215153 0.215187 0.216149 0.214690 0.265873 0.259599 0.378548 0.00000 -9.89433 -9.88211 -9.88204 -9.87990 -1.01486 -0.93479 -0.75112 -0.70078 -0.61529 -0.61457 -0.60547 -0.53419 -0.47489 -0.44441 -0.43252 -0.41151 -0.39426 -0.39353 -0.38172 -0.36369 -0.35034 -0.33436 -0.33033 -0.31810 -0.31723 -0.30450 -0.27861 -0.27722 -0.27628 -0.27413 -0.23285 -0.05036 0.03879 0.06922 0.09544 0.11085 0.11120 0.12075 0.13245 0.13860 0.14252 0.14619 0.16589 0.16743 0.17027 0.17685 0.18250 0.19364 0.19701 0.21881 0.23578 0.24423 0.25353 0.26536 0.28104 0.28266 0.29109 0.30058 0.30794 0.32845 0.35629 0.37041 0.38220 0.38492 0.38642 0.40853 0.42543 0.43971 0.46576 0.48478 0.49917 0.50949 0.53952 0.55281 0.60913 0.62194 0.65773 0.68498 0.75022 0.77442 0.81207 0.84678 0.87920 0.90880 0.95243 0.95859 0.97105 0.99780 1.03886 1.04670 1.06050 1.06570 1.11319 1.13039 1.15949 1.17055 1.21325 1.25568 1.28078 1.29671 1.30324 1.44576 1.56512 1.68456 22.38454 22.50371 22.61802 22.63782 22.64592 22.66959 22.68728 41.45425 41.52489 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 O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80888 -18.76707 -10.03767 -9.91539 -9.91477 -9.89433 -9.88211 -9.88204 -9.87990 -1.01486 -0.93479 -0.75112 -0.70078 -0.61529 -0.61457 -0.60547 -0.53419 -0.47489 -0.44441 -0.43252 -0.41151 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13238 0.85936 0.95485 0.89105 0.99557 1.17804 1.26755 0.20961 0.41173 0.51916 1.13255 0.85916 0.97802 0.85296 1.29554 1.06572 1.01267 0.43230 0.22789 0.37496 1.17441 0.81408 0.72634 0.47575 0.84954 0.85139 0.84943 0.00964 -0.04224 -0.03785 1.17431 0.81419 0.72285 0.64100 0.84867 0.87600 0.92962 0.04276 0.10746 0.23521 1.17428 0.81425 0.72499 0.70547 0.89441 0.88443 0.91746 0.19737 0.17069 0.23455 1.17427 0.81428 0.72417 0.70927 0.91547 0.90553 0.87870 0.23229 0.21353 0.16249 1.17427 0.81428 0.72415 0.70902 0.91482 0.89855 0.88617 0.23130 0.19969 0.17781 1.17422 0.81416 0.72519 0.64635 0.84665 0.91132 0.93661 0.07241 0.15677 0.23409 1.17473 0.81392 0.81087 0.24779 0.88041 0.82849 0.69806 0.11279 0.07027 0.19011 0.51254 0.27353 0.51220 0.27054 0.51099 0.27713 0.51094 0.27680 0.51107 0.27915 0.51067 0.27710 0.51082 0.27601 0.51287 0.27652 0.51087 0.27645 0.51284 0.27530 0.51064 0.27733 0.50678 0.23177 0.50719 0.23076 0.47351 0.15085 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 C C C C C C C H H H H H H H H H H H H H H -0.419311 -0.231760 0.329498 -0.392068 -0.717905 -0.729995 -0.730070 -0.517766 0.172563 0.213924 0.217256 0.211882 0.212257 0.209776 0.212228 0.213172 0.210618 0.212680 0.211865 0.212028 0.261453 0.262041 0.375634 0.00000 2.74598001e-01 5.46032042e-01 -2.11803068e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6980 1.3879 -0.0538 1.5544 -52.0458 -62.5546 -55.9571 -3.1506 -0.0146 0.1750 4.8067 -5.7021 0.8954 -3.1506 -0.0146 0.1750 -68.2398 -0.4210 0.4716 6.2880 9.1535 0.3046 -11.2320 -4.0347 -0.8828 -0.5400 -1367.9824 -364.3450 -250.1795 -18.0123 3.8743 -5.6209 2.0598 12.0796 0.8764 -389.6076 -323.6691 -98.6077 1.5102 3.8305 -4.2858 0 -425.0576257 8.139E-9 1.362E-4 3.5736422,-4.2393699,0.6657277,-2.3424134,-0.0108228,0.1301226 C01 [X(C7H14O2)] 0.274598 0.546032 -0.0211803 @ -0.000142236 0.000186256 -0.000001364 0.000164592 0.000472161 0.000015685 0.000088578 -0.000198443 0.000093514 0.000011033 0.000062502 -0.000028897 -0.000067120 0.000097346 -0.000031605 -0.000066893 -0.000007614 0.000014218 -0.000012173 -0.000004606 -0.000048930 -0.000068942 0.000298845 -0.000025805 -0.000142657 -0.000848503 -0.000013363 -0.000024835 -0.000061243 0.000028701 0.000035399 -0.000049858 -0.000006993 -0.000000190 -0.000021131 0.000020495 -0.000006256 -0.000021371 -0.000002231 -0.000027118 0.000041522 -0.000007154 0.000060658 0.000052729 -0.000056563 0.000007419 -0.000014938 -0.000043134 0.000008817 0.000042906 -0.000016535 -0.000006497 0.000003943 0.000040541 -0.000002532 0.000031720 0.000002360 0.000028405 0.000021215 0.000024773 -0.000000884 -0.000062912 0.000003202 0.000057877 -0.000057638 0.000034633 0.000105555 0.000037113 0.000004452 116.0737 AuxInfo=1/0/N:5,6,7,8,4,9,3,1,2/E:(1,2,3)/CRV:6.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s2s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000014237 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:5,6,7,8,4,9,3,1,2/E:(1,2,3)/CRV:6.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s2s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25244.inp" -scrdir="/scratch/" chk=000014237-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000014237 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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| 0.000850 0.000138 0.127634 0.019308 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.582901e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 467.2216490822 118 272 118 36 36 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 0 116.0737 AuxInfo=1/0/N:5,6,7,8,4,9,3,1,2/E:(1,2,3)/CRV:6.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s2s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320156 0.000000 5.027707 4.460851 0.000000 3.782043 2.906305 1.560628 0.000000 6.280805 5.231497 1.553322 2.511900 0.000000 5.374428 5.154256 1.552538 2.564817 2.527074 0.000000 5.356795 5.204368 1.552550 2.564692 2.525881 2.537445 0.000000 2.408233 2.484941 2.620184 1.540420 3.934572 3.127538 3.128429 0.000000 1.407098 1.250763 3.961194 2.544286 5.051700 4.507228 4.523149 1.515693 0.000000 4.055577 2.851481 2.185534 1.107700 2.705183 3.514378 2.803050 2.167171 2.772613 0.000000 4.071732 2.785597 2.186552 1.107523 2.706080 2.805694 3.514809 2.166738 2.753866 1.768657 0.000000 6.435466 5.196713 2.206652 2.756899 1.106478 3.503708 2.780184 4.215069 5.162387 2.481684 3.053724 0.000000 6.447733 5.162703 2.207557 2.758221 1.106526 2.782909 3.503397 4.216370 5.154242 3.054606 2.484167 1.788366 0.000000 7.192234 6.299680 2.205355 3.493887 1.106228 2.775704 2.773994 4.797438 6.032316 3.732194 3.733639 1.789402 1.789466 0.000000 6.421179 6.232192 2.198518 3.527176 2.742425 1.106061 2.803339 4.163857 5.585140 4.355602 3.789281 3.769701 3.088398 2.528682 0.000000 5.504724 5.047199 2.206418 2.785722 2.804541 1.106650 3.511405 3.421140 4.570146 3.788394 2.572382 3.821581 2.604330 3.166729 1.788335 0.000000 4.862362 5.121130 2.217184 2.883410 3.509358 1.105902 2.783387 2.861907 4.257381 3.892555 3.258295 4.381911 3.822983 3.784074 1.781955 1.790925 0.000000 5.476495 5.136230 2.206344 2.786147 2.801789 3.511374 1.106649 3.423769 4.598496 2.569868 3.788214 2.599489 3.819558 3.162892 3.826169 4.376523 3.803061 0.000000 4.842439 5.172062 2.218086 2.883612 3.509104 2.785097 1.105994 2.863098 4.274359 3.255217 3.893904 3.820286 4.383105 3.783575 3.148029 3.804286 2.573015 1.790736 0.000000 6.405833 6.275257 2.198990 3.527490 2.742257 2.803300 1.106230 4.164539 5.598468 3.787453 4.356804 3.087419 3.769925 2.527708 2.614853 3.826696 3.145836 1.788047 1.781822 0.000000 2.634643 3.152667 2.891771 2.203305 4.296535 2.804330 3.509272 1.107252 2.124460 3.102916 2.555605 4.815431 4.479827 5.037607 3.842043 2.997643 2.259876 4.083058 3.101913 4.398423 0.000000 2.589873 3.188301 2.908436 2.206461 4.308337 3.531564 2.823800 1.106408 2.127666 2.548502 3.104080 4.484338 4.826678 5.053134 4.422992 4.100020 3.126106 3.010151 2.283212 3.863406 1.763557 0.000000 0.996067 2.387319 5.863893 4.507011 7.017978 6.255900 6.251614 3.274136 1.970449 4.659120 4.662671 7.102204 7.106698 7.982089 7.324974 6.294476 5.794284 6.288610 5.789345 7.321125 3.540549 3.513214 0.000000 C7H14O2 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 0 116.0737 AuxInfo=1/0/N:5,6,7,8,4,9,3,1,2/E:(1,2,3)/CRV:6.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s2s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.0532826 0.7325916 0.6869312 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= 3403 NPrTT= 16884 LenC2= 3258 LenP2D= 11609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.65D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.745580131400 -424.851405652151 -0.105825520750 -424.924559223614 -0.073153571463 -424.257654928897 0.666904294717 -424.994096946427 -0.736442017530 -425.052139153534 -0.058042207107 -425.056831177012 -0.004692023477 -425.057390885907 -0.000559708896 -425.057409585730 -0.000018699823 -425.057621449884 -0.000211864154 -425.057621548427 -0.000000098543 -425.057621651865 -0.000000103437 -425.057621764791 -0.000000112927 -425.057621794193 -0.000000029402 -425.057621795273 -0.000000001080 -425.057621795318 -0.000000000044 -425.057621795320 -0.000000000002 -425.057621795 17 4.229018191215e+02 -1.926083602722e+03 6.109025127229e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25703136. IVT= 61984 IEndB= 61984 NGot= 402653184 MDV= 377940470 LenX= 377940470 LenY= 377926105 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= 7021 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25703484. 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= 7021 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= 4.10D-15 1.39D-09 XBig12= 9.72D+01 4.30D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 7.29D+01 2.35D+00. 69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 1.50D-01 6.59D-02. 69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 7.47D-05 1.45D-03. 31 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 4.96D-09 9.41D-06. 4 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 1.80D-13 5.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 311 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.545 1.087 80.580 0.086 -0.009 68.303 130.732 0.319 150.971 0.312 0.067 107.920 (Enter /mnt/data/applications/G09/g09/l716.exe) PT588.100S 2017-04-20T09:16:37.000+02:00 -18.80888 -18.76707 -10.03767 -9.91539 -9.91477 -9.89433 -9.88211 -9.88204 -9.87990 -1.01486 -0.93479 -0.75112 -0.70078 -0.61529 -0.61457 -0.60547 -0.53419 -0.47489 -0.44441 -0.43252 -0.41151 -0.39426 -0.39353 -0.38172 -0.36368 -0.35034 -0.33436 -0.33033 -0.31809 -0.31723 -0.30450 -0.27861 -0.27721 -0.27628 -0.27413 -0.23285 -0.05036 0.03879 0.06922 0.09543 0.11086 0.11120 0.12075 0.13245 0.13860 0.14252 0.14619 0.16589 0.16743 0.17027 0.17686 0.18249 0.19364 0.19701 0.21881 0.23578 0.24423 0.25353 0.26536 0.28104 0.28266 0.29109 0.30058 0.30794 0.32845 0.35629 0.37041 0.38220 0.38492 0.38642 0.40853 0.42543 0.43971 0.46576 0.48478 0.49917 0.50949 0.53953 0.55283 0.60913 0.62194 0.65773 0.68498 0.75022 0.77442 0.81207 0.84678 0.87920 0.90879 0.95242 0.95860 0.97105 0.99780 1.03886 1.04670 1.06050 1.06570 1.11319 1.13039 1.15948 1.17055 1.21325 1.25568 1.28079 1.29672 1.30324 1.44576 1.56512 1.68456 22.38454 22.50371 22.61802 22.63782 22.64593 22.66959 22.68728 41.45424 41.52488 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 C C C C C C C H H H H H H H H H H H H H H -0.419310 -0.231760 0.329570 -0.392088 -0.717903 -0.730025 -0.730085 -0.517784 0.172562 0.213926 0.217256 0.211875 0.212248 0.209770 0.212233 0.213174 0.210623 0.212680 0.211866 0.212030 0.261459 0.262046 0.375635 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.043675 -0.231760 0.329570 0.039095 -0.084010 -0.093995 -0.093509 0.005722 0.172562 0.00000 2.73608165e-01 -5.46916456e-01 4.94146118e-03 9.55446154e+01 1.08663210e+00 8.05803534e+01 8.63484470e-02 -8.68371055e-03 6.83034214e+01 -8.6378 -6.3837 -0.0011 -0.0008 -0.0008 13.9363 19.1300 62.0013 87.7402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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