Gaussian 09 GINC-KIMIK2076 CBGUSER 000090439 EM64L-G09RevD.01 16-Jun-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 152.06119999999999 0 1 AuxInfo=1/0/N:11,9,7,8,6,10,4,2,3,5,1/CRV:6.3,10.1/rA:21OOOOO1CCCCC3CHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s6;s1s5s8;s9;s6;s7;s8;s9;s11;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23917.inp" -scrdir="/scratch/" chk=000090439.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 000090439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 11 11 11 6 10 7 19 8 20 9 21 10 7 9 12 8 13 10 14 11 15 16 17 18 1.4351 1.3699 1.4159 0.9723 1.4063 0.9725 1.4251 0.9727 1.2208 1.5163 1.5189 1.0977 1.5126 1.0952 1.5048 1.0958 1.5219 1.0955 1.0942 1.0955 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 9 1 1 1 7 7 9 2 2 2 6 6 8 3 3 3 7 7 10 4 4 4 6 6 11 1 1 5 9 9 9 16 16 17 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 19 20 21 7 9 12 9 12 12 6 8 13 8 13 13 7 10 14 10 14 14 6 11 15 11 15 15 5 8 8 16 17 18 17 18 18 109.5876 108.5179 107.5973 107.7968 104.8278 109.6218 108.0893 112.9328 111.7372 109.4279 110.3368 111.6749 108.3911 101.6697 113.8873 110.8278 112.5982 112.0134 108.9326 102.0055 111.9176 109.2306 109.3091 109.1299 107.393 111.9606 109.8667 109.0697 124.6491 109.2584 126.0924 111.3501 110.1153 111.5879 108.4664 108.7896 106.358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 19 19 19 20 20 20 21 21 21 1 1 1 9 9 9 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 3 3 7 7 14 14 4 4 4 6 6 6 15 15 15 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 10 10 7 7 7 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 9 12 5 8 6 8 13 7 10 14 6 11 15 2 8 13 2 8 13 2 8 13 4 11 15 4 11 15 4 11 15 3 10 14 3 10 14 3 10 14 1 5 1 5 1 5 16 17 18 16 17 18 16 17 18 21.3233 142.8102 -97.9845 -179.5307 0.5762 57.0065 -55.2923 -177.6599 179.7919 -65.9216 55.0271 59.7247 -63.0238 178.8745 -152.487 -33.8827 85.3625 88.2253 -153.1704 -33.9252 -35.6579 82.9465 -157.8083 -59.0995 61.9441 -176.7055 57.378 178.4216 -60.228 -177.4776 -56.434 64.9164 -89.0632 150.6993 34.0495 153.2937 33.0562 -83.5935 31.8966 -88.3409 155.0094 -142.6725 37.4363 -22.0268 158.0821 96.5513 -83.3399 -179.8548 -59.5006 58.3702 58.998 179.3522 -62.777 -62.8107 57.5435 175.4142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3576 LenP2D= 12808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.99D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00421 0.00534 0.00697 0.01137 0.01362 0.01504 0.02431 0.03565 0.04192 0.04365 0.04787 0.04927 0.05554 0.05664 0.05725 0.05921 0.06349 0.06496 0.07505 0.07844 0.08207 0.11539 0.14187 0.15907 0.15994 0.16011 0.16062 0.16312 0.16692 0.16999 0.18111 0.19541 0.20254 0.22357 0.24478 0.27612 0.29085 0.30173 0.30405 0.31201 0.33626 0.33935 0.34155 0.34203 0.34225 0.34343 0.34401 0.34701 0.41662 0.43740 0.44975 0.47171 0.52842 0.52891 0.53013 0.95287 RFO step: Lambda=-9.90193964D-07. 1 2 3 0.00270404 0.00000388 0.00000000 0.00000810 0.00000757 0.00000757 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.86138 2.65154 2.74818 1.87420 2.73077 1.87981 2.77806 1.87627 2.34469 2.94161 2.90939 2.09216 2.90767 2.08276 2.91604 2.11160 2.90483 2.08846 2.08963 2.08406 2.08902 1.90311 1.91897 1.89523 1.88187 1.83509 1.87768 1.87416 1.99502 1.93573 1.93831 1.95440 2.04136 1.84104 1.79613 1.92072 1.91017 1.97458 1.96086 1.93592 1.80007 1.91292 1.87256 1.91032 1.95376 1.82019 1.97079 1.87128 1.92979 2.15824 1.91493 2.20993 1.94028 1.91400 1.93725 1.88930 1.88497 1.89677 0.26515 2.39819 -1.79736 -3.04280 0.08538 1.29906 -0.76741 -2.89501 -2.63295 -0.60336 1.49240 1.19035 -1.00844 -3.09532 -2.70757 -0.50060 1.53385 1.52047 -2.55575 -0.52129 -0.68708 1.51988 -2.72885 -1.00932 1.17970 -2.97368 1.02133 -3.07284 -0.94303 -3.05564 -0.86662 1.26318 -1.47312 2.68735 0.69730 2.66002 0.53731 -1.45274 0.61807 -1.50465 2.78849 -2.53486 0.59283 -0.40290 2.72479 1.61621 -1.53929 -3.01881 -0.93019 1.16582 1.09903 -3.09554 -0.99952 -0.99755 1.09107 -3.09610 -0.00010 0.00041 -0.00016 0.00012 -0.00028 0.00001 0.00004 0.00004 -0.00011 0.00015 0.00004 0.00005 -0.00001 0.00007 0.00013 0.00009 -0.00003 0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00008 -0.00012 0.00002 0.00001 -0.00002 -0.00004 -0.00002 0.00004 0.00000 -0.00004 0.00002 0.00006 -0.00007 0.00001 0.00000 0.00001 0.00005 0.00000 -0.00003 -0.00003 -0.00002 0.00004 -0.00006 0.00000 0.00001 0.00002 -0.00006 -0.00005 0.00011 -0.00003 0.00003 -0.00005 0.00001 0.00000 0.00004 0.00001 -0.00002 0.00002 -0.00002 -0.00004 0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00004 0.00000 0.00004 -0.00002 0.00002 0.00005 -0.00004 0.00000 0.00003 0.00002 0.00001 0.00006 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00007 0.00004 0.00001 0.00005 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00003 -0.00004 -0.00002 0.00001 -0.00042 0.00043 -0.00017 0.00049 -0.00052 0.00028 -0.00014 0.00032 0.00026 0.00074 0.00000 0.00030 0.00028 0.00027 0.00087 0.00022 -0.00002 0.00028 0.00006 -0.00007 0.00010 0.00017 -0.00043 0.00008 -0.00017 -0.00042 0.00013 0.00034 0.00005 -0.00043 0.00034 0.00049 0.00030 -0.00019 0.00004 -0.00111 0.00036 0.00038 0.00027 0.00072 -0.00048 -0.00065 -0.00037 0.00017 0.00031 -0.00069 0.00010 -0.00042 0.00044 -0.00039 -0.00002 0.00045 -0.00029 0.00012 -0.00064 0.00041 -0.00038 0.00082 0.00193 0.00182 0.00247 -0.00124 -0.00159 0.00102 0.00034 -0.00018 0.00008 -0.00009 0.00013 0.00144 0.00095 0.00069 -0.00233 -0.00162 -0.00167 -0.00223 -0.00152 -0.00158 -0.00237 -0.00166 -0.00171 0.00073 0.00135 0.00167 0.00032 0.00094 0.00126 0.00006 0.00067 0.00099 0.00168 0.00145 0.00238 0.00082 0.00060 0.00152 0.00192 0.00170 0.00262 0.00030 -0.00010 0.00059 0.00020 -0.00052 -0.00091 -0.00216 -0.00175 -0.00107 -0.00271 -0.00230 -0.00161 -0.00255 -0.00214 -0.00146 -0.00018 0.00057 -0.00030 -0.00012 -0.00051 -0.00020 0.00018 -0.00014 -0.00031 -0.00008 0.00004 -0.00004 -0.00022 0.00006 -0.00001 0.00015 -0.00003 -0.00013 0.00005 -0.00003 0.00002 -0.00029 0.00046 0.00063 -0.00043 -0.00011 0.00023 -0.00009 -0.00030 0.00013 0.00014 0.00015 0.00000 0.00047 -0.00035 -0.00030 -0.00001 0.00023 0.00013 0.00020 -0.00017 -0.00002 -0.00043 -0.00032 0.00007 -0.00032 0.00005 0.00034 0.00016 0.00009 -0.00019 0.00010 -0.00007 0.00028 0.00009 -0.00007 -0.00012 -0.00013 0.00145 0.00115 0.00140 -0.00058 -0.00048 0.00139 0.00174 0.00140 0.00083 0.00086 0.00053 -0.00006 0.00006 0.00002 -0.00172 -0.00187 -0.00220 -0.00177 -0.00191 -0.00224 -0.00183 -0.00197 -0.00230 -0.00048 -0.00059 -0.00012 -0.00064 -0.00076 -0.00028 -0.00058 -0.00070 -0.00023 0.00165 0.00148 0.00206 0.00173 0.00155 0.00213 0.00226 0.00209 0.00267 -0.00096 -0.00085 -0.00072 -0.00061 -0.00099 -0.00089 0.00067 0.00072 0.00080 0.00100 0.00105 0.00113 0.00041 0.00047 0.00054 -0.00061 0.00100 -0.00047 0.00037 -0.00103 0.00008 0.00005 0.00018 -0.00005 0.00066 0.00004 0.00026 0.00006 0.00032 0.00087 0.00037 -0.00005 0.00014 0.00010 -0.00010 0.00012 -0.00010 0.00003 0.00071 -0.00060 -0.00053 0.00035 0.00025 -0.00026 -0.00030 0.00048 0.00063 0.00031 0.00027 -0.00029 -0.00142 0.00035 0.00060 0.00038 0.00092 -0.00062 -0.00069 -0.00080 -0.00015 0.00038 -0.00101 0.00015 -0.00008 0.00060 -0.00033 -0.00019 0.00052 -0.00035 0.00040 -0.00055 0.00035 -0.00050 0.00069 0.00338 0.00297 0.00387 -0.00180 -0.00207 0.00242 0.00207 0.00122 0.00090 0.00077 0.00066 0.00138 0.00101 0.00071 -0.00405 -0.00350 -0.00387 -0.00400 -0.00344 -0.00382 -0.00419 -0.00364 -0.00401 0.00025 0.00075 0.00155 -0.00032 0.00018 0.00098 -0.00053 -0.00003 0.00077 0.00333 0.00294 0.00444 0.00255 0.00217 0.00367 0.00418 0.00379 0.00529 -0.00066 -0.00095 -0.00013 -0.00041 -0.00151 -0.00179 -0.00150 -0.00103 -0.00027 -0.00172 -0.00125 -0.00049 -0.00214 -0.00168 -0.00091 2.86077 2.65254 2.74771 1.87457 2.72973 1.87989 2.77810 1.87645 2.34464 2.94227 2.90943 2.09242 2.90774 2.08309 2.91691 2.11197 2.90478 2.08860 2.08973 2.08396 2.08914 1.90301 1.91900 1.89595 1.88127 1.83456 1.87803 1.87441 1.99477 1.93543 1.93879 1.95503 2.04167 1.84131 1.79584 1.91930 1.91052 1.97518 1.96124 1.93683 1.79945 1.91223 1.87177 1.91017 1.95415 1.81918 1.97094 1.87120 1.93039 2.15790 1.91474 2.21045 1.93992 1.91440 1.93671 1.88964 1.88447 1.89746 0.26853 2.40116 -1.79349 -3.04460 0.08332 1.30148 -0.76534 -2.89379 -2.63205 -0.60258 1.49306 1.19173 -1.00743 -3.09461 -2.71162 -0.50410 1.52998 1.51647 -2.55919 -0.52511 -0.69128 1.51624 -2.73286 -1.00907 1.18045 -2.97214 1.02101 -3.07266 -0.94206 -3.05617 -0.86665 1.26395 -1.46979 2.69030 0.70174 2.66258 0.53947 -1.44908 0.62225 -1.50086 2.79378 -2.53552 0.59188 -0.40303 2.72438 1.61470 -1.54108 -3.02031 -0.93122 1.16556 1.09731 -3.09679 -1.00001 -0.99969 1.08940 -3.09701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000414 0.000065 0.008276 0.002704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.646618e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 11 11 11 6 10 7 19 8 20 9 21 10 7 9 12 8 13 10 14 11 15 16 17 18 1.5142 1.4031 1.4543 0.9918 1.4451 0.9948 1.4701 0.9929 1.2408 1.5566 1.5396 1.1071 1.5387 1.1022 1.5431 1.1174 1.5372 1.1052 1.1058 1.1028 1.1055 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 7 8 9 1 1 1 7 7 9 2 2 2 6 6 8 3 3 3 7 7 10 4 4 4 6 6 11 1 1 5 9 9 9 16 16 17 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 19 20 21 7 9 12 9 12 12 6 8 13 8 13 13 7 10 14 10 14 14 6 11 15 11 15 15 5 8 8 16 17 18 17 18 18 109.0401 109.9491 108.5889 107.8233 105.1432 107.5833 107.3814 114.3065 110.9094 111.057 111.979 116.9614 105.4836 102.9106 110.0492 109.4449 113.1351 112.3489 110.9198 103.1363 109.602 107.2899 109.453 111.9425 104.2892 112.9179 107.2167 110.569 123.6579 109.7173 126.6198 111.1698 109.6641 110.9965 108.2488 108.0009 108.6772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 10 10 6 6 19 19 19 20 20 20 21 21 21 1 1 1 9 9 9 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 3 3 7 7 14 14 4 4 4 6 6 6 15 15 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 10 10 7 7 7 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 7 9 12 5 8 6 8 13 7 10 14 6 11 15 2 8 13 2 8 13 2 8 13 4 11 15 4 11 15 4 11 15 3 10 14 3 10 14 3 10 14 1 5 1 5 1 5 16 17 18 16 17 18 16 17 15.192 137.4062 -102.9809 -174.3398 4.8921 74.4307 -43.9694 -165.8717 -150.8572 -34.5698 85.5082 68.2021 -57.7796 -177.3487 -155.1325 -28.6825 87.8831 87.1165 -146.4335 -29.8679 -39.367 87.083 -156.3514 -57.8298 67.5917 -170.3794 58.5179 -176.0606 -54.0317 -175.0753 -49.6538 72.3751 -84.4033 153.9741 39.9526 152.408 30.7854 -83.236 35.4127 -86.2099 159.7686 -145.2369 33.9666 -23.0846 156.1189 92.6019 -88.1946 -172.9651 -53.296 66.7967 62.9697 -177.3611 -57.2684 -57.1552 62.5139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 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0.000000 3.911131 0.991783 3.522687 4.726253 5.013466 2.805753 2.020582 2.666660 3.878254 3.873667 4.995988 2.586240 2.876270 2.393664 3.656844 4.869334 5.843386 5.481443 0.000000 3.820345 4.211309 0.994753 5.202870 2.490907 4.262285 3.289792 1.998548 5.410344 2.495434 6.590426 4.865082 3.388260 2.548490 5.887694 7.072656 7.410966 6.452608 4.378910 0.000000 2.500880 4.577744 4.742456 0.992879 3.967746 2.685310 3.378135 4.030041 2.010096 3.331160 2.646546 3.660177 3.017546 4.918203 2.872650 3.683222 2.926014 2.567172 5.222866 5.051414 0.000000 1.5352955 0.8415062 0.6514366 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3572 LenP2D= 12686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.70D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -609.714314853868 -609.797842316846 -0.083527462978 -609.881019790483 -0.083177473637 -609.237851296386 0.643168494097 -609.931949576508 -0.694098280122 -609.989775494623 -0.057825918115 -609.995077121171 -0.005301626548 -609.995434434547 -0.000357313375 -609.995444424430 -0.000009989883 -609.995445108297 -0.000000683867 -609.995479801157 -0.000034692860 -609.995479905048 -0.000000103891 -609.995479859107 0.000000045941 -609.995479961819 -0.000000102712 -609.995479964958 -0.000000003140 -609.995479964979 -0.000000000021 -609.995479964986 -0.000000000007 -609.995479965 17 6.083646814573e+02 -2.810224479120e+03 9.025054996390e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.60407692e-01 -1.58707761e-01 1.60126559e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.016147623 0.037808174 -0.002008826 0.009762413 -0.033632944 -0.011616448 -0.007845931 -0.014080837 -0.020433795 0.001618542 -0.016186999 -0.026713547 -0.015162351 0.027178406 -0.005094033 0.020775262 -0.018186562 0.001858696 -0.014150055 -0.006663042 0.010621849 0.000840615 0.000055936 -0.004419612 0.011085591 0.009084550 0.013366981 -0.011314267 -0.000565110 0.004750257 0.007945159 0.001698304 0.003716276 -0.000854201 -0.004021273 0.007279228 0.002910652 0.000041856 -0.002717030 0.004194799 -0.002390284 0.015107581 -0.002649306 -0.006635895 -0.001657183 0.002051797 0.000314732 0.007749363 0.004490572 -0.002816522 -0.001939853 -0.004805858 0.005644924 0.001608140 -0.002956440 -0.002328143 0.016892147 -0.016993571 0.008686724 -0.002149401 -0.005091044 0.016994006 -0.004200790 0.037808174 0.011958725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.014473255360 -610.014726699899 -0.000253444539 -610.014723697314 0.000003002585 -610.014731308693 -0.000007611379 -610.014725713508 0.000005595185 -610.014725390690 0.000000322819 -610.014725933518 -0.000000542828 -610.014725932242 0.000000001276 -610.014725974025 -0.000000041783 -610.014725975730 -0.000000001705 -610.014725975766 -0.000000000036 -610.014725975775 -0.000000000009 -610.014725976 12 6.073803719541e+02 -2.776763137478e+03 8.865133898929e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.835875 -18.793632 -18.790286 -18.786402 -18.772941 -10.055008 -9.995397 -9.988829 -9.983341 -9.975084 -9.903175 -1.038098 -0.975713 -0.966066 -0.952576 -0.941529 -0.745550 -0.721895 -0.661691 -0.592081 -0.577527 -0.543901 -0.502752 -0.488269 -0.485242 -0.447733 -0.431108 -0.418394 -0.406486 -0.400374 -0.388558 -0.371796 -0.361487 -0.344149 -0.337326 -0.317078 -0.306681 -0.293956 -0.282868 -0.267723 -0.246373 -0.244056 -0.237350 -0.078549 -0.003028 0.017382 0.032666 0.053404 0.074406 0.082141 0.095285 0.100191 0.112568 0.125300 0.134841 0.141474 0.153863 0.168711 0.175432 0.182729 0.197617 0.212562 0.221196 0.236704 0.246977 0.265253 0.281267 0.291612 0.304073 0.327462 0.332590 0.352037 0.357967 0.372896 0.388738 0.397909 0.413984 0.416252 0.439236 0.470770 0.477199 0.490215 0.554496 0.597866 0.625906 0.639830 0.656802 0.683095 0.717486 0.749039 0.765679 0.777634 0.789283 0.833060 0.837225 0.841859 0.857383 0.863250 0.916258 0.924676 0.953776 0.967015 0.992685 1.006821 1.035231 1.064836 1.077886 1.087454 1.101303 1.152811 1.186110 1.199094 1.270604 1.399856 1.602885 1.613562 1.661700 1.745634 1.762851 22.342287 22.440347 22.516306 22.568151 22.605286 22.621379 41.461161 41.469484 41.479504 41.513866 41.532284 29.115721 29.117022 29.117981 29.117979 29.118573 15.956049 15.957522 15.957409 15.958057 15.959955 15.955997 2.441491 2.645547 2.507504 2.660551 2.562468 1.852673 1.689592 1.635533 1.632669 1.654204 1.795156 1.340930 1.737368 1.685532 1.548802 1.438583 1.519704 1.727288 2.101160 1.532921 1.848457 1.743184 1.408326 1.383583 2.281149 2.240005 2.294444 2.184711 2.298243 2.362157 2.324403 2.279587 2.312116 2.202922 1.616443 1.693621 1.565304 1.569650 1.651839 1.908544 1.640523 1.628823 2.186530 1.881987 1.388874 1.488754 1.460947 1.582459 1.382216 1.650083 2.016833 2.092050 1.830842 1.881182 1.764656 2.004469 1.608071 1.594790 2.027946 1.751660 1.772551 1.847241 2.174886 2.201385 2.234351 1.956541 1.953921 2.360004 1.970745 1.732638 3.155569 1.981467 2.653345 2.349310 2.322469 2.465009 2.412184 2.671224 2.663910 2.676558 2.775277 2.634436 2.975380 2.959247 2.710805 2.926313 2.794177 2.949523 2.949171 2.941152 2.935834 2.787383 2.776796 2.732278 2.642310 2.936307 2.788848 2.629391 2.845135 2.835588 2.848320 3.019169 3.082390 5.009098 4.886849 4.706452 5.329034 5.066705 57.410646 57.414958 57.406477 57.401266 57.378202 57.375787 105.852624 105.849533 105.850467 105.843011 105.841936 6.073803719541D+02 PT810S 2017-06-16T19:58:19.000+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 O O O O O C C C C C C H H H H H H H H H H -0.204430 -0.392656 -0.396104 -0.416424 -0.181841 -0.180167 -0.143886 -0.271688 -0.071840 0.170866 -0.721060 0.239940 0.346343 0.234492 0.255918 0.207812 0.249641 0.233750 0.325189 0.363899 0.352245 0.00000 -10.05501 -9.99540 -9.98883 -9.98334 -9.97508 -9.90318 -1.03810 -0.97571 -0.96607 -0.95258 -0.94153 -0.74555 -0.72190 -0.66169 -0.59208 -0.57753 -0.54390 -0.50275 -0.48827 -0.48524 -0.44773 -0.43111 -0.41839 -0.40649 -0.40037 -0.38856 -0.37180 -0.36149 -0.34415 -0.33733 -0.31708 -0.30668 -0.29396 -0.28287 -0.26772 -0.24637 -0.24406 -0.23735 -0.07855 -0.00303 0.01738 0.03267 0.05340 0.07441 0.08214 0.09528 0.10019 0.11257 0.12530 0.13484 0.14147 0.15386 0.16871 0.17543 0.18273 0.19762 0.21256 0.22120 0.23670 0.24698 0.26525 0.28127 0.29161 0.30407 0.32746 0.33259 0.35204 0.35797 0.37290 0.38874 0.39791 0.41398 0.41625 0.43924 0.47077 0.47720 0.49021 0.55450 0.59787 0.62591 0.63983 0.65680 0.68309 0.71749 0.74904 0.76568 0.77763 0.78928 0.83306 0.83722 0.84186 0.85738 0.86325 0.91626 0.92468 0.95378 0.96701 0.99268 1.00682 1.03523 1.06484 1.07789 1.08745 1.10130 1.15281 1.18611 1.19909 1.27060 1.39986 1.60289 1.61356 1.66170 1.74563 1.76285 22.34229 22.44035 22.51631 22.56815 22.60529 22.62138 41.46116 41.46948 41.47950 41.51387 41.53228 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 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 -18.83587 -18.79363 -18.79029 -18.78640 -18.77294 -10.05501 -9.99540 -9.98883 -9.98334 -9.97508 -9.90318 -1.03810 -0.97571 -0.96607 -0.95258 -0.94153 -0.74555 -0.72190 -0.66169 -0.59208 -0.57753 -0.54390 -0.50275 -0.48827 -0.48524 -0.44773 -0.43111 -0.41839 -0.40649 -0.40037 -0.38856 -0.37180 -0.36149 -0.34415 -0.33733 -0.31708 -0.30668 -0.29396 -0.28287 -0.26772 -0.24637 -0.24406 -0.23735 -0.07855 -0.00303 0.01738 0.03267 0.05340 0.07441 0.08214 0.09528 0.10019 0.11257 0.12530 0.13484 0.14147 0.15386 0.16871 0.17543 0.18273 0.19762 0.21256 0.22120 0.23670 0.24698 0.26525 0.28127 0.29161 0.30407 0.32746 0.33259 0.35204 0.35797 0.37290 0.38874 0.39791 0.41398 0.41625 0.43924 0.47077 0.47720 0.49021 0.55450 0.59787 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 1.13246 0.85920 0.95735 0.89945 1.03813 1.11614 1.24172 0.22352 0.32706 0.43818 1.13237 0.85943 0.94894 0.91425 1.31375 1.07129 1.05047 0.50836 0.35801 0.25229 1.13235 0.85944 0.94727 0.91685 1.08849 1.15361 1.19819 0.31139 0.39698 0.41788 1.13237 0.85947 0.94773 0.91252 1.32129 1.07785 1.03509 0.51408 0.29252 0.33909 1.13256 0.85911 0.98168 0.85014 1.19072 1.16267 1.01545 0.35919 0.29443 0.35658 1.17453 0.81390 0.75174 0.57465 0.89404 0.68585 0.94815 0.03016 0.02597 0.21069 1.17440 0.81405 0.74178 0.54248 0.86577 0.75265 0.94555 0.02667 0.03751 0.22161 1.17436 0.81408 0.73886 0.57531 0.83774 0.87154 0.87003 0.08795 0.10763 0.14113 1.17445 0.81411 0.74544 0.53735 0.87971 0.94916 0.71694 0.04229 0.19037 0.02477 1.17464 0.81398 0.80657 0.25546 0.79480 0.91492 0.72794 0.08553 0.09288 0.15073 1.17422 0.81433 0.72448 0.69408 0.89905 0.90533 0.91615 0.18172 0.18883 0.21662 0.51343 0.25573 0.50685 0.18369 0.50819 0.26914 0.51381 0.23864 0.50823 0.27915 0.50771 0.24439 0.50748 0.25785 0.48846 0.17842 0.47697 0.15710 0.48335 0.16438 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C H H H H H H H H H H -0.233214 -0.409158 -0.422457 -0.431992 -0.202547 -0.109674 -0.122497 -0.218644 -0.074579 0.182550 -0.714823 0.230842 0.309463 0.222676 0.247548 0.212627 0.247898 0.234666 0.333126 0.365924 0.352266 0.00000 4.73540338e-01 -9.79411670e-03 1.46194339e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2036 -0.0249 3.7159 3.9060 -63.0397 -77.6585 -61.9346 2.8067 0.5512 -6.9566 4.5046 -10.1143 5.6097 2.8067 0.5512 -6.9566 -10.6313 6.9042 7.5484 16.4756 6.0702 7.7145 -14.3280 -2.5305 2.1358 2.1843 -1281.8605 -714.4120 -241.5357 -41.7598 20.2054 5.1493 -0.6461 3.2578 -9.3842 -371.5232 -275.6670 -118.6131 -11.2822 -25.8495 0.5637 0 -610.014726 5.691E-9 1.506E-4 3.3490428,-7.5197051,4.1706623,2.0867443,0.40982,-5.1720581 C01 [X(C6H10O5)] 0.4735403 -0.0097941 1.4619434 @ 0.000468299 -0.000040404 0.000034411 0.000049907 0.000124680 -0.000229181 0.000238048 0.000110001 0.000186371 -0.000023588 -0.000149205 -0.000128672 0.000121400 -0.000039182 0.000062425 0.000090090 0.000195000 -0.000050788 -0.000165011 -0.000255440 0.000217062 -0.000277808 -0.000326841 -0.000327354 0.000068799 0.000147874 0.000189473 -0.000544227 0.000131288 -0.000052747 0.000095316 -0.000021142 -0.000120252 -0.000051753 -0.000004941 0.000055318 0.000066490 0.000086792 -0.000081541 0.000063797 0.000058090 0.000124466 -0.000025116 -0.000025196 -0.000116551 -0.000024147 -0.000011844 0.000033644 -0.000007811 -0.000012429 0.000015758 -0.000053698 -0.000002439 0.000044316 -0.000058930 -0.000013662 0.000084707 -0.000036452 -0.000012734 -0.000008335 0.000006395 0.000061733 0.000067470 152.06119999999999 AuxInfo=1/0/N:11,9,7,8,6,10,4,2,3,5,1/CRV:6.3,10.1/rA:21OOOOO1CCCCC3CHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s6;s1s5s8;s9;s6;s7;s8;s9;s11;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000090439 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.06119999999999 0 1 AuxInfo=1/0/N:11,9,7,8,6,10,4,2,3,5,1/CRV:6.3,10.1/rA:21OOOOO1CCCCC3CHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s6;s1s5s8;s9;s6;s7;s8;s9;s11;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24452.inp" -scrdir="/scratch/" chk=000090439-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 000090439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000657 0.000164 0.031384 0.012711 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.589753e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 672.8546310248 130 304 130 43 43 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 21 21 21 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 0 152.06119999999999 AuxInfo=1/0/N:11,9,7,8,6,10,4,2,3,5,1/CRV:6.3,10.1/rA:21OOOOO1CCCCC3CHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s6;s1s5s8;s9;s6;s7;s8;s9;s11;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.709984 0.000000 3.607725 3.280192 0.000000 2.838565 3.987732 4.712782 0.000000 2.331959 4.904266 2.931626 4.509594 0.000000 1.514177 2.496506 3.696639 2.457435 3.569087 0.000000 2.438708 1.454276 2.490569 3.001418 3.591381 1.556634 0.000000 2.410584 2.551765 1.445059 3.996661 2.490940 2.420936 1.538675 0.000000 2.464045 3.327953 4.826023 1.470085 4.625934 1.539582 2.601223 3.761222 0.000000 1.403133 3.732963 2.482974 3.665502 1.240756 2.376494 2.414106 1.543102 3.566289 0.000000 3.044190 4.633404 6.119295 2.492566 5.316667 2.564444 3.968269 4.924810 1.537172 4.403553 0.000000 2.126038 2.638559 4.299196 3.425325 4.128948 1.107125 2.208837 2.903548 2.195653 2.967725 2.758457 0.000000 2.919845 2.045837 2.590808 2.541140 3.893602 2.194126 1.102151 2.170566 2.667736 2.867512 4.173886 3.087128 0.000000 2.920072 2.704839 2.118940 4.866335 2.983781 2.854416 2.183974 1.117409 4.350586 2.157474 5.359913 2.913294 3.072732 0.000000 3.406471 3.019739 5.160173 2.045613 5.487768 2.144514 2.766767 4.188008 1.105164 4.350625 2.185863 2.578619 2.750935 4.715643 0.000000 3.529947 4.684311 6.554677 3.448631 5.847839 2.859473 4.286275 5.249635 2.193934 4.870023 1.105783 2.608997 4.700003 5.472095 2.526103 0.000000 3.994828 5.375053 6.923403 2.699076 6.181970 3.510095 4.768080 5.830578 2.172572 5.319138 1.102837 3.793035 4.776321 6.353603 2.536033 1.789626 0.000000 2.704135 5.190021 6.139980 2.824696 4.810201 2.812196 4.293629 4.938921 2.191501 4.092636 1.105460 3.040307 4.544084 5.370701 3.107881 1.788943 1.794189 0.000000 3.911131 0.991783 3.522687 4.726253 5.013467 2.805753 2.020582 2.666660 3.878254 3.873667 4.995988 2.586240 2.876270 2.393664 3.656845 4.869334 5.843387 5.481443 0.000000 3.820345 4.211309 0.994753 5.202870 2.490906 4.262285 3.289792 1.998548 5.410344 2.495433 6.590426 4.865081 3.388259 2.548489 5.887694 7.072656 7.410965 6.452608 4.378910 0.000000 2.500880 4.577744 4.742456 0.992879 3.967745 2.685311 3.378134 4.030041 2.010096 3.331160 2.646546 3.660176 3.017546 4.918203 2.872649 3.683223 2.926015 2.567173 5.222866 5.051413 0.000000 C6H10O5 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 0 152.06119999999999 AuxInfo=1/0/N:11,9,7,8,6,10,4,2,3,5,1/CRV:6.3,10.1/rA:21OOOOO1CCCCC3CHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s6;s1s5s8;s9;s6;s7;s8;s9;s11;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5352955 0.8415061 0.6514365 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= 3741 NPrTT= 19176 LenC2= 3572 LenP2D= 12686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.70D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -609.741689532332 -609.816505337277 -0.074815804945 -609.885592947049 -0.069087609771 -609.260879426543 0.624713520505 -609.957951537765 -0.697072111221 -610.005697446086 -0.047745908321 -610.014106263221 -0.008408817135 -610.014712659714 -0.000606396493 -610.014723391487 -0.000010731774 -610.014725964996 -0.000002573508 -610.014741668947 -0.000015703951 -610.014741822640 -0.000000153693 -610.014741820279 0.000000002360 -610.014741852685 -0.000000032406 -610.014741853127 -0.000000000442 -610.014741853332 -0.000000000204 -610.014741853375 -0.000000000044 -610.014741853379 -0.000000000004 -610.014741853 18 6.073802896135e+02 -2.776763000052e+03 8.865133375600e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.67D-15 1.52D-09 XBig12= 9.19D+01 4.05D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.67D-15 1.52D-09 XBig12= 5.29D+01 2.30D+00. 63 vectors produced by pass 2 Test12= 5.67D-15 1.52D-09 XBig12= 1.05D-01 3.38D-02. 63 vectors produced by pass 3 Test12= 5.67D-15 1.52D-09 XBig12= 5.65D-05 7.36D-04. 39 vectors produced by pass 4 Test12= 5.67D-15 1.52D-09 XBig12= 5.52D-09 6.19D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.52D-09 XBig12= 4.85D-13 7.24D-08. 1 vectors produced by pass 6 Test12= 5.67D-15 1.52D-09 XBig12= 2.06D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 295 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.452 7.089 80.596 -4.429 -3.577 64.504 137.615 23.020 143.912 -10.692 -7.626 109.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT608.500S 2017-06-16T20:01:16.000+02:00 -18.83588 -18.79363 -18.79029 -18.78640 -18.77295 -10.05501 -9.99540 -9.98883 -9.98334 -9.97508 -9.90317 -1.03810 -0.97571 -0.96607 -0.95258 -0.94153 -0.74555 -0.72189 -0.66169 -0.59208 -0.57753 -0.54390 -0.50275 -0.48827 -0.48524 -0.44774 -0.43111 -0.41839 -0.40649 -0.40037 -0.38856 -0.37179 -0.36149 -0.34415 -0.33733 -0.31708 -0.30668 -0.29396 -0.28287 -0.26772 -0.24638 -0.24406 -0.23735 -0.07855 -0.00303 0.01738 0.03267 0.05341 0.07441 0.08213 0.09529 0.10019 0.11257 0.12530 0.13485 0.14147 0.15387 0.16871 0.17543 0.18273 0.19762 0.21256 0.22119 0.23670 0.24697 0.26526 0.28126 0.29163 0.30407 0.32748 0.33260 0.35203 0.35796 0.37289 0.38875 0.39790 0.41397 0.41623 0.43922 0.47078 0.47720 0.49023 0.55449 0.59787 0.62591 0.63983 0.65680 0.68310 0.71748 0.74904 0.76569 0.77765 0.78928 0.83305 0.83723 0.84186 0.85738 0.86325 0.91627 0.92467 0.95377 0.96702 0.99268 1.00682 1.03523 1.06484 1.07787 1.08744 1.10130 1.15281 1.18610 1.19910 1.27059 1.39985 1.60288 1.61356 1.66169 1.74565 1.76285 22.34229 22.44035 22.51631 22.56815 22.60529 22.62138 41.46116 41.46948 41.47950 41.51386 41.53228 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 O O O O O C C C C C C H H H H H H H H H H -0.233237 -0.409137 -0.422421 -0.431985 -0.202549 -0.109647 -0.122618 -0.218665 -0.074625 0.182608 -0.714768 0.230828 0.309498 0.222666 0.247555 0.212632 0.247885 0.234654 0.333131 0.365920 0.352274 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O O C C C C C C -0.233237 -0.076006 -0.056501 -0.079711 -0.202549 0.121181 0.186880 0.004001 0.172931 0.182608 -0.019597 0.00000 4.81774216e-01 2.23554558e-01 -1.44198781e+00 9.14516088e+01 7.08889379e+00 8.05956907e+01 -4.42853604e+00 -3.57655552e+00 6.45041019e+01 -6.2179 -5.7399 -0.0010 -0.0010 0.0004 18.2819 59.6887 77.1468 98.7190 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 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