Gaussian 09 GINC-KIMIK2030 CBGUSER 000147487 EM64L-G09RevD.01 20-Jul-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 206.1332999999999 0 1 AuxInfo=1/0/N:14,15,8,11,13,9,12,5,6,7,10,16,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:25OOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHH/rB:;;;;;s1s5;s5s6;s5;s2s6;s7s10;s4s6;s1s9;s9;s12;s2s3s4;s8;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27554.inp" -scrdir="/scratch/" chk=000147487.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 000147487 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 5 5 6 6 6 7 8 9 9 10 11 12 13 14 14 14 15 15 15 7 13 10 16 16 12 16 7 8 9 8 10 12 11 17 13 14 11 18 15 19 20 21 22 23 24 25 1.3627 1.3583 1.4029 1.4035 1.2281 1.2939 1.3759 1.3919 1.409 1.4204 1.4019 1.3862 1.4682 1.3929 1.0847 1.3756 1.4752 1.397 1.0832 1.5091 1.0806 1.095 1.0948 1.0949 1.0936 1.0937 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 10 12 7 7 8 8 8 10 1 1 5 5 5 6 5 5 13 2 2 6 7 7 10 4 4 6 1 1 9 9 9 9 20 20 21 12 12 12 23 23 24 2 2 3 1 2 4 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 13 16 16 8 9 9 10 12 12 5 11 11 6 17 17 13 14 14 6 11 11 10 18 18 6 15 15 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 4 4 106.9027 121.0199 122.3059 118.8269 105.7109 135.4622 120.7187 123.5777 115.7036 110.2346 125.5773 124.1881 118.2349 119.7269 122.0382 106.4079 127.1748 126.4173 120.21 117.1886 122.6014 115.43 122.0577 122.5122 122.7164 117.9656 119.318 110.7439 115.4423 133.8138 111.5549 110.5714 110.5673 107.8608 107.864 108.2994 109.9932 109.9958 110.2743 109.914 108.3148 108.3124 119.1647 118.044 122.7912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 13 13 7 7 16 16 10 10 16 16 12 12 8 8 9 9 7 7 9 9 7 7 8 8 10 10 12 12 8 8 12 12 8 8 10 10 1 1 5 5 5 5 14 14 5 5 5 13 13 13 2 2 6 6 4 4 4 6 6 6 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 7 7 13 13 10 10 16 16 12 12 16 16 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 5 11 9 19 6 11 3 4 6 15 2 3 1 11 1 11 6 17 6 17 13 14 13 14 5 17 5 17 2 11 2 11 4 15 4 15 10 18 10 18 1 19 1 19 20 21 22 20 21 22 7 18 7 18 23 24 25 23 24 25 -0.0087 179.9675 0.0032 179.9869 -0.0677 179.9965 -179.9437 -0.0414 -0.0818 179.98 0.1165 -179.9851 -179.9776 0.0458 0.0107 -179.9659 -0.0425 179.9801 179.9737 -0.0038 -0.0084 -179.9352 179.977 0.0501 0.0198 179.9967 179.9875 -0.0356 -179.9294 0.0029 0.1005 -179.9672 -179.9987 -0.0613 -0.0295 179.9079 -179.9958 -0.0071 -0.0228 179.9659 0.0033 -179.9762 179.9309 -0.0486 -179.9173 -59.8856 60.0497 0.1699 120.2016 -119.8631 179.932 -0.0566 -0.0022 -179.9908 -119.4332 119.3619 -0.035 60.6265 -60.5784 -179.9753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5976 LenP2D= 20546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.56D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00646 0.01094 0.01276 0.01568 0.01639 0.01849 0.01872 0.01978 0.02014 0.02051 0.02079 0.02117 0.02157 0.02170 0.02254 0.02373 0.02381 0.07174 0.07339 0.07341 0.07402 0.08320 0.10517 0.15651 0.16000 0.16000 0.16000 0.16001 0.16024 0.16038 0.16149 0.17066 0.22840 0.23357 0.23945 0.24753 0.25000 0.25000 0.25000 0.25049 0.25083 0.26447 0.28047 0.31701 0.33971 0.34251 0.34263 0.34306 0.34379 0.34394 0.35344 0.35596 0.35790 0.36120 0.36679 0.38714 0.39396 0.41266 0.41841 0.43914 0.44585 0.45368 0.45974 0.46683 0.49153 0.52018 0.53581 0.65853 0.91106 RFO step: Lambda=-1.81905798D-05. 1 2 3 0.00117457 0.00000330 0.00000000 0.00003433 0.00003426 0.00003426 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.65018 2.70278 2.63694 2.79618 2.33663 2.52596 2.65836 2.70919 2.65579 2.76611 2.68731 2.71868 2.76396 2.63879 2.06729 2.60126 2.84178 2.66334 2.06201 2.85355 2.05358 2.08370 2.09021 2.09023 2.09032 2.09031 2.07702 1.83738 2.10107 2.11799 2.07443 1.86036 2.34839 2.08506 2.16003 2.03810 1.91850 2.19307 2.17161 2.07799 2.11052 2.09468 1.84883 2.20820 2.22616 2.09907 2.04064 2.14347 2.01381 2.15803 2.11135 2.14989 2.02714 2.10615 1.95970 1.99942 2.32406 1.94642 1.93979 1.93984 1.88035 1.88034 1.87398 1.94015 1.94009 1.90304 1.87289 1.90348 1.90349 2.02285 2.06025 2.20009 0.00002 -3.14155 0.00001 -3.14157 0.00082 -3.14076 -3.14015 -0.00158 -0.00041 3.14097 0.00137 3.13960 3.14156 -0.00005 -0.00005 3.14152 0.00001 3.14154 -3.14155 -0.00003 0.00006 3.14158 -3.14156 -0.00003 0.00000 -3.14152 3.14146 -0.00006 -3.14157 0.00001 0.00015 -3.14145 3.14134 -0.00004 -0.00039 3.14142 -3.14155 -0.00001 0.00006 -3.14158 -0.00004 3.14154 -3.14157 0.00002 -3.14055 -1.04201 1.04407 0.00097 2.09951 -2.09760 3.14153 -0.00001 -0.00004 -3.14159 -2.09889 2.09919 0.00016 1.04251 -1.04261 3.14155 -0.00090 -0.00068 -0.00028 0.00147 -0.00008 -0.00043 -0.00141 0.00040 0.00039 -0.00018 0.00000 0.00018 0.00050 0.00024 0.00000 0.00066 0.00021 0.00015 0.00006 0.00012 0.00000 0.00004 0.00007 0.00006 -0.00002 -0.00001 0.00007 0.00041 -0.00015 0.00084 -0.00004 0.00006 -0.00002 0.00030 -0.00022 -0.00008 -0.00011 0.00008 0.00003 -0.00017 -0.00001 0.00019 -0.00034 0.00019 0.00015 0.00005 0.00006 -0.00011 -0.00001 -0.00014 0.00015 -0.00031 0.00039 -0.00007 -0.00002 0.00005 -0.00003 0.00006 0.00006 0.00005 -0.00007 -0.00007 -0.00004 -0.00008 -0.00005 -0.00003 0.00015 0.00001 0.00000 -0.00034 -0.00035 0.00069 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00015 0.00010 0.00005 0.00006 -0.00010 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00006 -0.00005 0.00000 -0.00210 -0.00092 -0.00180 0.00501 -0.00123 -0.00055 -0.00423 -0.00169 0.00027 -0.00160 -0.00001 -0.00161 -0.00064 -0.00029 -0.00049 0.00025 -0.00081 0.00048 -0.00026 0.00036 -0.00030 -0.00044 -0.00051 -0.00051 -0.00055 -0.00055 -0.00020 0.00072 -0.00049 0.00195 0.00008 0.00004 -0.00012 0.00097 -0.00106 0.00010 0.00015 -0.00014 -0.00001 -0.00053 -0.00040 0.00093 0.00029 -0.00055 0.00026 0.00057 0.00051 -0.00108 0.00058 -0.00087 0.00029 -0.00053 -0.00033 0.00087 -0.00120 -0.00097 0.00217 0.00047 -0.00032 -0.00032 -0.00015 -0.00015 0.00048 -0.00044 -0.00047 0.00017 0.00192 -0.00059 -0.00058 -0.00064 -0.00150 0.00277 0.00002 -0.00006 -0.00001 -0.00006 -0.00065 -0.00061 -0.00205 0.00141 0.00066 0.00034 -0.00140 0.00260 -0.00001 0.00007 -0.00003 0.00005 0.00006 0.00001 0.00008 0.00003 0.00002 0.00008 0.00001 0.00006 -0.00012 -0.00007 0.00012 0.00018 0.00010 0.00006 -0.00013 -0.00017 -0.00008 0.00025 0.00016 0.00050 -0.00003 0.00002 -0.00012 -0.00007 -0.00001 0.00006 -0.00007 0.00000 -0.00019 -0.00028 -0.00010 -0.00012 -0.00021 -0.00003 0.00002 -0.00003 0.00005 0.00001 0.00108 -0.00073 0.00018 0.00077 -0.00104 -0.00013 -0.00050 -0.00019 -0.00044 0.00416 0.00019 -0.00004 -0.00198 0.00185 0.00023 0.00066 0.00012 0.00167 0.00079 0.00051 0.00038 0.00076 0.00090 0.00021 0.00034 -0.00006 0.00020 0.00045 0.00054 0.00054 0.00030 0.00032 0.00035 0.00041 -0.00064 0.00198 -0.00010 0.00029 -0.00019 0.00069 -0.00058 -0.00011 -0.00051 0.00031 0.00020 -0.00032 0.00018 0.00013 -0.00081 0.00051 0.00030 0.00043 0.00000 -0.00043 -0.00004 -0.00029 0.00033 -0.00082 0.00128 -0.00046 0.00062 0.00042 -0.00103 -0.00001 0.00044 0.00039 -0.00022 -0.00022 -0.00042 -0.00002 0.00015 -0.00076 -0.00005 0.00036 0.00035 -0.00213 -0.00084 0.00297 -0.00008 0.00001 -0.00002 0.00005 -0.00012 -0.00025 0.00013 0.00025 -0.00029 0.00078 -0.00004 0.00008 0.00009 -0.00001 0.00015 0.00005 -0.00014 0.00006 -0.00022 -0.00002 -0.00015 -0.00009 -0.00008 -0.00002 0.00021 0.00001 0.00012 -0.00008 -0.00028 -0.00014 -0.00020 -0.00006 0.00050 -0.00062 0.00041 -0.00070 -0.00003 -0.00002 0.00008 0.00009 0.00011 0.00003 0.00004 -0.00003 -0.00019 -0.00019 -0.00017 -0.00012 -0.00011 -0.00010 0.00013 0.00011 -0.00001 -0.00002 -0.00046 -0.00048 -0.00051 0.00058 0.00056 0.00053 -0.00261 -0.00112 -0.00224 0.00919 -0.00104 -0.00058 -0.00620 0.00017 0.00050 -0.00094 0.00011 0.00004 0.00014 0.00022 -0.00012 0.00100 0.00009 0.00068 0.00008 0.00030 -0.00010 0.00001 0.00004 0.00003 -0.00025 -0.00023 0.00015 0.00113 -0.00109 0.00399 -0.00003 0.00033 -0.00030 0.00167 -0.00163 -0.00004 -0.00035 0.00017 0.00019 -0.00085 -0.00021 0.00106 -0.00053 -0.00003 0.00056 0.00100 0.00052 -0.00152 0.00054 -0.00116 0.00062 -0.00136 0.00095 0.00041 -0.00058 -0.00055 0.00113 0.00046 0.00012 0.00007 -0.00037 -0.00037 0.00006 -0.00047 -0.00032 -0.00059 0.00187 -0.00023 -0.00024 -0.00301 -0.00250 0.00551 -0.00006 -0.00005 -0.00002 -0.00001 -0.00078 -0.00087 -0.00198 0.00167 0.00035 0.00110 -0.00144 0.00262 0.00008 0.00006 0.00012 0.00011 -0.00008 0.00007 -0.00014 0.00001 -0.00013 -0.00001 -0.00007 0.00005 0.00009 -0.00006 0.00025 0.00010 -0.00017 -0.00008 -0.00032 -0.00022 0.00042 -0.00037 0.00057 -0.00021 -0.00006 0.00000 -0.00004 0.00002 0.00010 0.00008 -0.00003 -0.00004 -0.00038 -0.00047 -0.00027 -0.00023 -0.00032 -0.00013 0.00014 0.00008 0.00005 -0.00001 0.00062 -0.00121 -0.00033 0.00136 -0.00047 0.00040 2.64758 2.70167 2.63470 2.80538 2.33559 2.52538 2.65216 2.70935 2.65629 2.76517 2.68742 2.71871 2.76410 2.63901 2.06718 2.60227 2.84187 2.66402 2.06209 2.85385 2.05348 2.08371 2.09025 2.09026 2.09007 2.09008 2.07717 1.83852 2.09998 2.12198 2.07441 1.86069 2.34809 2.08673 2.15840 2.03806 1.91814 2.19324 2.17180 2.07713 2.11031 2.09575 1.84830 2.20817 2.22671 2.10007 2.04116 2.14195 2.01435 2.15687 2.11197 2.14853 2.02809 2.10656 1.95912 1.99887 2.32519 1.94688 1.93990 1.93992 1.87997 1.87997 1.87403 1.93968 1.93977 1.90245 1.87476 1.90325 1.90326 2.01984 2.05775 2.20559 -0.00004 3.14159 -0.00001 -3.14159 0.00004 3.14156 3.14105 0.00008 -0.00006 -3.14111 -0.00007 -3.14097 -3.14155 0.00001 0.00007 -3.14156 -0.00006 -3.14158 3.14149 -0.00002 -0.00007 3.14157 3.14155 0.00001 0.00009 -3.14158 -3.14148 0.00003 3.14145 -0.00006 -0.00016 3.14151 -3.14143 -0.00041 0.00018 3.14120 3.14157 -0.00001 0.00002 -3.14156 0.00005 -3.14156 3.14159 -0.00002 -3.14093 -1.04247 1.04380 0.00073 2.09919 -2.09773 -3.14151 0.00007 0.00001 3.14159 -2.09826 2.09798 -0.00017 1.04386 -1.04308 -3.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001474 0.000267 0.005599 0.001175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.875192e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 5 5 6 6 6 7 8 9 9 10 11 12 13 14 14 14 15 15 15 7 13 10 16 16 12 16 7 8 9 8 10 12 11 17 13 14 11 18 15 19 20 21 22 23 24 25 1.4024 1.4303 1.3954 1.4797 1.2365 1.3367 1.4067 1.4336 1.4054 1.4638 1.4221 1.4387 1.4626 1.3964 1.094 1.3765 1.5038 1.4094 1.0912 1.51 1.0867 1.1026 1.1061 1.1061 1.1062 1.1061 1.0991 -DE/DX = -0.0009|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = 0.0015|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0014|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 10 12 7 7 8 8 8 10 1 1 5 5 5 6 5 5 13 2 2 6 7 7 10 4 4 6 1 1 9 9 9 9 20 20 21 12 12 12 23 23 24 2 2 3 1 2 4 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 13 16 16 8 9 9 10 12 12 5 11 11 6 17 17 13 14 14 6 11 11 10 18 18 6 15 15 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 4 4 105.2743 120.3825 121.352 118.8563 106.5909 134.5528 119.4651 123.7603 116.7745 109.9219 125.6538 124.4242 119.0598 120.9238 120.0165 105.9302 126.5205 127.5493 120.2678 116.9203 122.8119 115.3827 123.6458 120.9716 123.1795 116.1467 120.6738 112.2827 114.5584 133.159 111.5217 111.1417 111.1449 107.7359 107.7353 107.371 111.1624 111.1592 109.036 107.3088 109.0613 109.062 115.9006 118.0436 126.0556 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0007 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 13 13 7 7 16 16 10 10 16 16 12 12 8 8 9 9 7 7 9 9 7 7 8 8 10 10 12 12 8 8 12 12 8 8 10 10 1 1 5 5 5 5 14 14 5 5 5 13 13 13 2 2 6 6 4 4 4 6 6 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 7 7 13 13 10 10 16 16 12 12 16 16 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 5 11 9 19 6 11 3 4 6 15 2 3 1 11 1 11 6 17 6 17 13 14 13 14 5 17 5 17 2 11 2 11 4 15 4 15 10 18 10 18 1 19 1 19 20 21 22 20 21 22 7 18 7 18 23 24 25 23 24 0.0014 180.0025 0.0008 -179.9989 0.0468 180.0477 180.0827 -0.0907 -0.0237 -180.0355 0.0787 -180.1142 -180.0018 -0.0029 -0.0028 -180.0039 0.0008 -180.0032 180.0022 -0.0018 0.0032 179.9995 180.0019 -0.0018 0.0002 -179.9958 -180.0076 -0.0036 180.0016 0.0007 0.0089 180.0079 -180.0147 -0.0024 -0.0223 179.99 180.0023 -0.0006 0.0036 -179.9994 -0.0025 -180.0029 180.0012 0.0009 -179.9401 -59.7025 59.8207 0.0554 120.293 -120.1838 -180.0033 -0.0005 -0.0024 180.0004 -120.2574 120.2746 0.0092 59.7311 -59.7369 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:14,15,8,11,13,9,12,5,6,7,10,16,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:25OOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHH/rB:;;;;;s1s5;s5s6;s5;s2s6;s7s10;s4s6;s1s9;s9;s12;s2s3s4;s8;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.833268 0.000000 7.102764 2.271102 0.000000 6.329119 2.383052 2.287269 0.000000 2.259774 4.179917 6.244602 4.837677 0.000000 4.096713 2.418013 4.051253 2.425535 2.412414 0.000000 1.362740 3.637030 5.879795 4.973422 1.391916 2.743440 0.000000 3.574981 3.705512 5.453156 3.708453 1.409041 1.401903 2.411251 0.000000 2.249603 5.557118 7.659149 6.229265 1.420374 3.807110 2.241783 2.618388 0.000000 3.657354 1.402892 3.549543 2.773404 2.777064 1.386227 2.358534 2.423300 4.159945 0.000000 2.450679 2.389673 4.660726 4.168550 2.460968 2.441284 1.392875 2.855163 3.591289 1.396961 0.000000 5.564085 2.731153 3.462126 1.293857 3.791013 1.468224 4.208000 2.529382 5.126259 2.417185 3.735430 0.000000 1.358285 5.821000 8.052055 6.954271 2.239081 4.563291 2.185941 3.638770 1.375577 4.508720 3.537193 5.995087 0.000000 3.674862 6.746087 8.713117 7.023301 2.593410 4.693911 3.681813 3.321371 1.475176 5.346893 4.982007 5.802115 2.545132 0.000000 6.471754 4.239975 4.690574 2.404702 4.394281 2.569589 5.179230 2.986156 5.520970 3.803340 5.006706 1.509070 6.623146 5.823286 0.000000 6.081565 1.403519 1.228062 1.375939 5.054520 2.823688 4.801135 4.225538 6.473698 2.442816 3.690845 2.338839 6.943306 7.494649 3.703992 0.000000 4.422440 4.595512 6.098130 4.092939 2.162801 2.180653 3.394950 1.084697 2.959828 3.415959 3.939792 2.805832 4.206818 3.158576 2.670284 4.882570 0.000000 2.767188 2.641412 4.799192 4.804486 3.441573 3.429676 2.171384 3.938297 4.405443 2.179747 1.083161 4.596877 4.054788 5.853164 5.958796 4.043276 5.022893 0.000000 2.067267 6.808574 9.060038 8.027747 3.311233 5.642725 3.181096 4.701213 2.262280 5.533974 4.466343 7.075582 1.080555 3.026956 7.679263 7.975832 5.202810 4.828914 0.000000 4.011551 7.658635 9.697180 8.080400 3.479570 5.717932 4.352267 4.371975 2.135898 6.256074 5.721264 6.875574 2.695551 1.094994 6.917394 8.488940 4.253563 6.487494 2.763017 0.000000 4.270629 6.882512 8.735617 6.937260 2.924981 4.724634 4.112009 3.359097 2.123581 5.516325 5.315016 5.692440 3.252830 1.094770 5.559514 7.516185 3.005144 6.236929 3.771148 1.769991 0.000000 4.269080 6.884244 8.737936 6.939705 2.925942 4.726786 4.111717 3.361427 2.123596 5.517572 5.315211 5.695057 3.251063 1.094859 5.562204 7.518556 3.008608 6.236725 3.768473 1.770099 1.774804 0.000000 6.445612 4.733834 5.347164 3.116914 4.309838 2.859078 5.222271 2.958141 5.305728 4.142854 5.219921 2.145190 6.468958 5.469494 1.093623 4.333889 2.461451 6.210406 7.493835 6.544801 5.017628 5.327458 0.000000 6.444490 4.733260 5.346983 3.116584 4.309581 2.858812 5.221233 2.958299 5.305760 4.141842 5.218638 2.145274 6.468380 5.469874 1.093690 4.333816 2.462767 6.208939 7.493159 6.545623 5.325139 5.020528 1.790801 0.000000 7.496142 4.718472 4.638019 2.497744 5.467262 3.481206 6.177817 4.063369 6.614429 4.566319 5.864561 2.149321 7.702062 6.897466 1.094406 3.873304 3.754484 6.746064 8.762945 7.989666 6.599853 6.602573 1.773679 1.773706 0.000000 1.2133320 0.3439996 0.2689272 -10.00051 -9.99034 -9.98964 -9.97392 -9.94760 -9.94589 -9.93787 -9.93784 -9.93475 -9.91384 -9.91039 -1.07439 -1.04702 -0.96047 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.85023 -18.83209 -18.75450 -14.01445 -10.04901 -10.00051 -9.99034 -9.98964 -9.97392 -9.94760 -9.94589 -9.93787 -9.93784 -9.93475 -9.91384 -9.91039 -1.07439 -1.04702 -0.96047 -0.89130 -0.82983 -0.77812 -0.74311 -0.71159 -0.69743 -0.66528 -0.63451 -0.61211 -0.58556 -0.56230 -0.52081 -0.51122 -0.49534 -0.45251 -0.44153 -0.43980 -0.43149 -0.42819 -0.40950 -0.40388 -0.39685 -0.39332 -0.37447 -0.36684 -0.36500 -0.36313 -0.35808 -0.34003 -0.32753 -0.32282 -0.29646 -0.27073 -0.24421 -0.23349 -0.22486 -0.21448 -0.11590 -0.07321 -0.04318 -0.00969 0.03532 0.04058 0.06643 0.07153 0.08690 0.10018 0.10794 0.10981 0.12196 0.12392 0.12849 0.13944 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2.181696 1.091167 4.652491 4.167687 5.983036 6.028052 4.099017 5.087365 0.000000 2.125679 6.882155 9.166574 8.140476 3.346591 5.712698 3.248108 4.728515 2.263228 5.610032 4.546547 7.133205 1.086706 3.062522 7.742822 8.101415 5.239448 4.952260 0.000000 4.138713 7.753608 9.816637 8.177543 3.546047 5.787991 4.468738 4.410438 2.166534 6.358314 5.837373 6.919115 2.748015 1.102648 6.961181 8.610567 4.288948 6.637528 2.812315 0.000000 4.393775 6.965820 8.840395 7.012351 2.986272 4.778514 4.220091 3.391813 2.164421 5.608276 5.420828 5.718241 3.302709 1.106092 5.587294 7.615940 3.031793 6.367814 3.818865 1.783912 0.000000 4.393562 6.966840 8.841523 7.013890 2.987050 4.779861 4.220452 3.393233 2.164467 5.609254 5.421374 5.719776 3.302190 1.106099 5.588998 7.617473 3.033574 6.368177 3.817928 1.783912 1.782536 0.000000 6.556809 4.832832 5.459788 3.161212 4.356139 2.896591 5.304275 3.007753 5.365120 4.235458 5.316530 2.170207 6.532483 5.497120 1.106152 4.405684 2.476355 6.307327 7.558881 6.577664 5.033504 5.341363 0.000000 6.556712 4.832686 5.459476 3.161275 4.356125 2.896578 5.304177 3.007816 5.365114 4.235333 5.316374 2.170163 6.532435 5.497193 1.106146 4.406020 2.476533 6.307138 7.558838 6.578005 5.339645 5.035194 1.781910 0.000000 7.583556 4.765214 4.691038 2.462821 5.500417 3.480332 6.228149 4.101102 6.676641 4.608567 5.917675 2.137969 7.761875 6.943337 1.099111 3.869274 3.776077 6.790179 8.827304 8.042175 6.638103 6.639819 1.796028 1.796031 0.000000 1.1594408 0.3365105 0.2616779 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5957 LenP2D= 20393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.94D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -741.835709899251 -741.911000329234 -0.075290429983 -741.949151314324 -0.038150985091 -741.617213397909 0.331937916415 -742.124875219375 -0.507661821466 -742.135393508653 -0.010518289278 -742.144029842665 -0.008636334012 -742.144701267497 -0.000671424832 -742.144741792901 -0.000040525404 -742.144750969688 -0.000009176787 -742.144854416544 -0.000103446856 -742.144853230685 0.000001185859 -742.144854863530 -0.000001632846 -742.144854826662 0.000000036868 -742.144854896804 -0.000000070142 -742.144854901338 -0.000000004534 -742.144854901496 -0.000000000158 -742.144854901492 0.000000000004 -742.144854901507 -0.000000000014 -742.144854902 19 7.398883008166e+02 -3.795439490078e+03 1.281510926116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.12321148e+00 -1.56313723e+00 4.97003560e-04 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007777039 0.050290951 0.000025733 -0.018763506 0.021201083 0.000010250 0.017474161 0.017802176 -0.000100366 0.027196432 -0.013739743 -0.000099556 0.017252485 -0.024242003 0.000007477 0.007046853 -0.034765729 -0.000005373 0.030300085 0.021513237 0.000007148 -0.013269066 -0.000334378 -0.000038678 -0.025977519 -0.005126012 0.000057906 0.003043468 0.035291230 -0.000098212 -0.002193250 0.006402997 0.000024951 -0.027787657 -0.022881697 0.000086952 -0.024258586 -0.023228354 -0.000025614 -0.005215809 -0.006591509 -0.000011508 0.005849494 0.005290208 0.000015582 0.012380539 -0.003909251 0.000215384 0.002021937 -0.006103455 0.000000109 0.002850114 0.005486220 0.000001767 -0.004651012 -0.001258155 -0.000010379 -0.004989893 -0.000349606 -0.000001737 0.000771611 -0.006329880 -0.004884943 0.000745958 -0.006288324 0.004857416 -0.005821814 -0.004575794 -0.004231203 -0.005805672 -0.004544012 0.004200366 0.004023611 0.000989800 -0.000003472 0.050290951 0.013558503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -742.159966487180 -742.160949561864 -0.000983074684 -742.160763346844 0.000186215020 -742.160981297109 -0.000217950265 -742.160987738694 -0.000006441584 -742.160989875009 -0.000002136315 -742.161111784306 -0.000121909298 -742.161111998833 -0.000000214527 -742.161111876797 0.000000122036 -742.161112071147 -0.000000194350 -742.161112075517 -0.000000004370 -742.161112076116 -0.000000000599 -742.161112076187 -0.000000000071 -742.161112076206 -0.000000000019 -742.161112076 14 7.387906988257e+02 -3.761369590416e+03 1.265259944711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.848073 -18.828732 -18.764419 -14.023878 -10.053144 -10.004835 -9.996173 -9.995902 -9.977912 -9.953128 -9.949602 -9.946095 -9.945633 -9.940277 -9.922807 -9.916404 -1.036480 -1.025679 -0.958743 -0.877624 -0.817195 -0.769435 -0.735715 -0.704940 -0.690814 -0.660130 -0.621893 -0.603697 -0.576945 -0.554178 -0.514799 -0.504622 -0.486268 -0.438165 -0.437967 -0.430565 -0.426506 -0.423053 -0.407291 -0.399403 -0.397984 -0.388845 -0.375352 -0.368871 -0.363297 -0.360299 -0.356275 -0.340190 -0.323392 -0.321766 -0.292869 -0.270782 -0.241738 -0.240733 -0.231977 -0.215595 -0.121417 -0.075597 -0.050400 -0.017576 0.021821 0.029515 0.050165 0.063135 0.076084 0.095472 0.095929 0.100837 0.111801 0.117806 0.126049 0.128437 0.143077 0.147331 0.149213 0.160106 0.168197 0.176343 0.192857 0.205390 0.214561 0.215899 0.228059 0.228803 0.243474 0.249324 0.253289 0.262308 0.269974 0.276395 0.288449 0.302191 0.307442 0.309688 0.318551 0.322854 0.328947 0.335855 0.344396 0.347444 0.361951 0.366657 0.374679 0.382207 0.396039 0.398503 0.402549 0.420876 0.422690 0.439198 0.443492 0.461001 0.498252 0.507880 0.512567 0.513783 0.522635 0.540279 0.573798 0.589979 0.597070 0.602953 0.623668 0.653814 0.669636 0.710503 0.726444 0.740312 0.749899 0.773954 0.796997 0.819629 0.821988 0.831762 0.855787 0.872838 0.887092 0.893630 0.925126 0.937485 0.973937 0.984534 1.027946 1.037006 1.040966 1.051461 1.065177 1.071481 1.095603 1.108535 1.132752 1.148537 1.201144 1.241992 1.273462 1.289196 1.327506 1.372130 1.407114 1.619532 1.695146 1.760244 22.252018 22.395963 22.458118 22.490961 22.544752 22.568927 22.594721 22.611049 22.646481 22.698743 22.718954 22.765689 31.504237 41.483205 41.507078 41.533846 29.115882 29.114781 29.116753 22.044839 15.957813 15.955070 15.955575 15.953485 15.955315 15.952552 15.953485 15.952164 15.954111 15.953041 15.956265 15.954654 2.480003 2.452825 2.735784 2.029215 1.657699 1.687448 1.733009 1.731423 1.625246 1.567719 1.653905 1.916554 1.740788 1.469861 1.759680 1.639393 1.423482 1.222541 1.476526 1.234338 1.851280 1.303939 1.374004 1.612867 1.166949 1.134865 2.186970 1.516907 1.674729 1.363220 1.486506 2.219142 1.530853 1.908614 1.596458 1.438114 2.506067 1.731631 2.048978 1.660035 1.776744 1.732270 1.915835 1.770800 2.116595 2.294017 2.270221 1.354315 1.416477 1.406313 1.994634 1.338189 1.525670 1.126073 1.286098 1.292604 1.727502 1.947530 0.987265 1.042893 1.832754 1.719086 2.066511 1.409127 1.255538 1.354677 1.247522 1.383574 1.666814 1.214423 1.739471 1.193182 1.271306 2.306520 1.961875 1.619043 1.744728 1.465595 1.340799 2.357641 1.822669 1.576557 2.036202 2.264699 1.417449 2.247906 2.272963 1.969904 1.483639 2.518879 1.407658 1.477554 2.038286 2.479985 2.130684 2.974834 3.073596 2.270064 1.592989 1.540092 2.351424 2.703000 2.708335 2.245104 2.504614 2.120505 2.837502 3.255273 2.233008 2.253532 2.648931 2.592212 2.663395 2.265671 2.388297 2.392900 2.636402 2.309417 2.906242 2.635506 2.902915 2.916620 2.787947 2.720402 2.799745 2.790121 2.806741 2.843709 2.529010 2.530510 2.738620 2.793963 2.779233 2.942555 2.885439 2.876782 3.119114 2.824124 2.630680 2.999439 3.020973 2.992497 3.684996 5.070752 5.340522 5.460653 57.409249 57.395855 57.407725 57.410478 57.410492 57.410496 57.396030 57.390592 57.396899 57.399055 57.392129 57.383894 80.070118 105.846432 105.845822 105.841379 7.387906988257D+02 PT1035.200S 2017-07-20T01:13:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N C C C C C C C C C C C C H H H H H H H H H -0.185196 -0.222870 -0.153300 -0.008641 0.139540 0.252645 0.244256 -0.547790 0.267946 0.270946 -0.521017 0.058469 -0.332376 -0.800539 -0.775319 -0.007806 0.271632 0.295363 0.280786 0.238869 0.238614 0.238702 0.238573 0.238625 0.279887 0.00000 -10.00483 -9.99617 -9.99590 -9.97791 -9.95313 -9.94960 -9.94610 -9.94563 -9.94028 -9.92281 -9.91640 -1.03648 -1.02568 -0.95874 -0.87762 -0.81719 -0.76943 -0.73571 -0.70494 -0.69081 -0.66013 -0.62189 -0.60370 -0.57694 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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|24 H 1S|2S|25 H 1S|2S 1.13241 0.85924 0.95869 0.89840 0.98534 1.18447 1.24334 0.17261 0.33856 0.45685 1.13242 0.85921 0.95669 0.90127 0.97862 1.20044 1.23152 0.14266 0.38176 0.45924 1.13256 0.85911 0.98549 0.83753 1.10159 1.25664 1.01048 0.25142 0.35807 0.35635 1.15979 0.83023 0.89287 0.75113 1.08648 0.96521 0.86982 0.15904 0.03348 0.29606 1.17428 0.81384 0.74758 0.48534 0.92187 0.90189 0.81529 -0.07005 -0.17477 0.23115 1.17424 0.81392 0.74400 0.45470 0.91784 0.89550 0.83120 -0.12280 -0.20086 0.24272 1.17441 0.81382 0.77272 0.33598 0.82941 0.89686 0.82039 -0.05111 -0.04241 0.19967 1.17433 0.81388 0.74453 0.62666 0.91102 0.95137 0.75897 0.14964 0.16969 0.24201 1.17432 0.81398 0.74984 0.37004 0.88743 0.91356 0.80669 -0.12176 -0.10168 0.22800 1.17443 0.81384 0.77144 0.34550 0.80113 0.92689 0.80566 -0.05482 -0.04612 0.19604 1.17425 0.81410 0.74223 0.58178 0.89471 0.95843 0.80712 0.12681 0.17999 0.23253 1.17453 0.81385 0.77724 0.37829 0.88858 0.93685 0.68910 0.07820 -0.02416 0.20399 1.17447 0.81401 0.76812 0.54129 0.87293 0.82328 0.84289 0.15599 0.08109 0.24086 1.17417 0.81434 0.72198 0.72227 0.92433 0.88151 0.93275 0.22634 0.18083 0.21456 1.17417 0.81427 0.72549 0.72199 0.96138 0.85930 0.92353 0.26736 0.13907 0.18833 1.17459 0.81412 0.80030 0.26516 0.81841 0.85380 0.77654 0.11458 0.19868 0.16951 0.51438 0.22195 0.50439 0.20312 0.51073 0.21083 0.50922 0.25210 0.50695 0.25446 0.50695 0.25442 0.50508 0.25615 0.50509 0.25615 0.50500 0.21577 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N C C C C C C C C C C C C H H H H H H H H H -0.229903 -0.243823 -0.149236 -0.044114 0.153584 0.249535 0.250245 -0.542112 0.279579 0.266005 -0.511971 0.083537 -0.314917 -0.793085 -0.774895 0.014318 0.263669 0.292485 0.278444 0.238673 0.238587 0.238630 0.238769 0.238760 0.279237 0.00000 -3.06626490e+00 -1.72883073e+00 -1.19914614e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7937 -4.3942 -0.0030 8.9471 -108.5887 -86.3526 -92.6738 -3.7507 -0.0121 -0.0046 -12.7170 9.5191 3.1979 -3.7507 -0.0121 -0.0046 -203.1385 -5.5718 -0.0325 -5.7713 -31.6817 -0.0815 12.3092 5.3190 -0.0137 -0.0159 -4088.5684 -1173.8533 -106.7290 -118.2152 -0.4132 -31.7333 0.0322 -0.2668 0.0287 -887.4170 -666.3933 -220.5009 -0.0618 -0.1000 3.6803 0 -742.1611121 9.128E-9 6.274E-4 -9.4547851,7.0772267,2.3775584,-2.7885522,-0.0090234,-0.0034504 C01 [X(C12H9N1O3)] -3.0662649 -1.7288307 -0.0011991 @ 0.000343555 -0.001240951 0.000002601 -0.001455675 0.000814900 -0.000081909 -0.000286879 0.000347558 -0.000158863 -0.001173683 0.001869013 -0.000134882 -0.000637631 0.000086585 0.000004617 -0.000691454 0.000526505 0.000005596 -0.000775298 0.000960119 0.000005058 0.000503643 -0.000584589 0.000005986 0.000417923 -0.000694347 -0.000008705 0.000616432 0.000143734 -0.000026301 0.000247496 0.000050155 -0.000000978 0.001170339 -0.000645993 -0.000051725 0.000253827 0.001328645 0.000000648 -0.000000425 0.000022304 0.000001462 -0.000438739 -0.000247691 0.000035910 0.001994441 -0.002726255 0.000406631 -0.000096586 0.000007843 -0.000001531 -0.000128361 0.000082462 -0.000001764 -0.000013755 -0.000033173 -0.000000296 -0.000045373 -0.000059706 0.000001320 -0.000033444 -0.000068912 -0.000046346 -0.000029713 -0.000067202 0.000044220 0.000095064 0.000076242 -0.000067471 0.000091810 0.000059629 0.000067089 0.000072485 -0.000006874 -0.000000369 206.1332999999999 AuxInfo=1/0/N:14,15,8,11,13,9,12,5,6,7,10,16,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:25OOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHH/rB:;;;;;s1s5;s5s6;s5;s2s6;s7s10;s4s6;s1s9;s9;s12;s2s3s4;s8;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000147487 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:14,15,8,11,13,9,12,5,6,7,10,16,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:25OOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHH/rB:;;;;;s1s5;s5s6;s5;s2s6;s7s10;s4s6;s1s9;s9;s12;s2s3s4;s8;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-327.inp" -scrdir="/scratch/" chk=000147487-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 000147487 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002708 0.000629 0.010242 0.002342 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.537504e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1015.1578248444 178 420 178 56 56 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:14,15,8,11,13,9,12,5,6,7,10,16,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:25OOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHH/rB:;;;;;s1s5;s5s6;s5;s2s6;s7s10;s4s6;s1s9;s9;s12;s2s3s4;s8;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.873646 0.000000 7.178368 2.305804 0.000000 6.445460 2.474995 2.356986 0.000000 2.322122 4.207852 6.303248 4.899661 0.000000 4.178448 2.457776 4.102119 2.462896 2.436971 0.000000 1.402416 3.639659 5.918494 5.048623 1.433640 2.788034 0.000000 3.634026 3.747525 5.523727 3.768465 1.405383 1.422061 2.444419 0.000000 2.330982 5.628927 7.761804 6.328643 1.463763 3.870365 2.323000 2.646536 0.000000 3.709842 1.395408 3.576694 2.847056 2.812458 1.438663 2.371389 2.470770 4.238837 0.000000 2.489905 2.390463 4.696110 4.255384 2.503729 2.500710 1.396388 2.902377 3.674398 1.409376 0.000000 5.640486 2.802698 3.548693 1.336679 3.806192 1.462625 4.247066 2.544261 5.174163 2.470799 3.793225 0.000000 1.430251 5.886755 8.150337 7.059332 2.267925 4.626742 2.251491 3.660779 1.376529 4.578352 3.611982 6.046786 0.000000 3.790497 6.827959 8.819534 7.107561 2.650275 4.751435 3.785668 3.351063 1.503804 5.436940 5.084195 5.834740 2.584452 0.000000 6.568108 4.312226 4.774750 2.417819 4.429955 2.583201 5.241820 3.025481 5.579980 3.869535 5.079509 1.510035 6.683130 5.860216 0.000000 6.189369 1.479676 1.236490 1.406744 5.121774 2.869133 4.866417 4.291192 6.585044 2.495033 3.762389 2.392138 7.059238 7.600787 3.743315 0.000000 4.501848 4.637765 6.162814 4.126634 2.179914 2.185285 3.447719 1.093963 2.996321 3.464890 3.996309 2.795075 4.239261 3.186332 2.683064 4.931500 0.000000 2.827870 2.620910 4.805344 4.881036 3.503729 3.487840 2.197491 3.993469 4.514322 2.181695 1.091167 4.652492 4.167687 5.983036 6.028053 4.099017 5.087365 0.000000 2.125679 6.882155 9.166575 8.140477 3.346592 5.712698 3.248108 4.728515 2.263228 5.610032 4.546548 7.133206 1.086706 3.062523 7.742823 8.101416 5.239448 4.952260 0.000000 4.138713 7.753609 9.816638 8.177543 3.546048 5.787991 4.468738 4.410439 2.166534 6.358315 5.837373 6.919116 2.748015 1.102649 6.961182 8.610568 4.288948 6.637528 2.812315 0.000000 4.393775 6.965820 8.840395 7.012351 2.986272 4.778514 4.220091 3.391812 2.164422 5.608276 5.420828 5.718241 3.302709 1.106092 5.587295 7.615940 3.031793 6.367814 3.818865 1.783913 0.000000 4.393561 6.966839 8.841522 7.013890 2.987050 4.779860 4.220451 3.393232 2.164467 5.609254 5.421374 5.719776 3.302189 1.106099 5.588998 7.617473 3.033574 6.368177 3.817928 1.783912 1.782536 0.000000 6.556809 4.832832 5.459788 3.161212 4.356140 2.896591 5.304274 3.007753 5.365120 4.235459 5.316530 2.170207 6.532483 5.497120 1.106152 4.405685 2.476355 6.307327 7.558881 6.577664 5.033503 5.341363 0.000000 6.556711 4.832687 5.459476 3.161276 4.356125 2.896578 5.304177 3.007816 5.365115 4.235334 5.316374 2.170163 6.532435 5.497193 1.106146 4.406021 2.476533 6.307139 7.558838 6.578005 5.339645 5.035193 1.781910 0.000000 7.583556 4.765214 4.691039 2.462821 5.500417 3.480331 6.228148 4.101102 6.676641 4.608567 5.917674 2.137969 7.761874 6.943336 1.099110 3.869274 3.776077 6.790179 8.827304 8.042175 6.638102 6.639818 1.796028 1.796031 0.000000 C12H9NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:14,15,8,11,13,9,12,5,6,7,10,16,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:25OOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHH/rB:;;;;;s1s5;s5s6;s5;s2s6;s7s10;s4s6;s1s9;s9;s12;s2s3s4;s8;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1594407 0.3365105 0.2616779 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= 6555 NPrTT= 34293 LenC2= 5957 LenP2D= 20393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.94D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -741.866564965338 -741.929618181514 -0.063053216176 -741.935960334190 -0.006342152677 -741.660945558298 0.275014775892 -742.146958270537 -0.486012712239 -742.150226502904 -0.003268232367 -742.160165522516 -0.009939019612 -742.160929331612 -0.000763809096 -742.160965669445 -0.000036337833 -742.160974211105 -0.000008541660 -742.161112100834 -0.000137889728 -742.161110490410 0.000001610424 -742.161112587916 -0.000002097506 -742.161112555258 0.000000032658 -742.161112619756 -0.000000064498 -742.161112628822 -0.000000009066 -742.161112629039 -0.000000000217 -742.161112629044 -0.000000000005 -742.161112629069 -0.000000000025 -742.161112629 19 7.387906960493e+02 -3.761369522168e+03 1.265259888645e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781489. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.76D-15 1.28D-09 XBig12= 8.12D+02 1.95D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.76D-15 1.28D-09 XBig12= 2.67D+02 3.31D+00. 75 vectors produced by pass 2 Test12= 8.76D-15 1.28D-09 XBig12= 1.67D+00 1.33D-01. 75 vectors produced by pass 3 Test12= 8.76D-15 1.28D-09 XBig12= 1.24D-03 3.10D-03. 61 vectors produced by pass 4 Test12= 8.76D-15 1.28D-09 XBig12= 4.99D-07 7.35D-05. 17 vectors produced by pass 5 Test12= 8.76D-15 1.28D-09 XBig12= 2.39D-11 4.18D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.28D-09 XBig12= 4.25D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 380 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.916 -0.139 150.861 -0.027 0.003 65.983 537.315 -10.219 330.598 -0.086 -0.001 103.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1280.800S 2017-07-20T01:19:12.000+02:00 -18.84807 -18.82873 -18.76442 -14.02388 -10.05314 -10.00483 -9.99617 -9.99590 -9.97791 -9.95313 -9.94960 -9.94610 -9.94564 -9.94028 -9.92281 -9.91640 -1.03648 -1.02568 -0.95874 -0.87762 -0.81719 -0.76944 -0.73572 -0.70494 -0.69081 -0.66013 -0.62189 -0.60370 -0.57694 -0.55418 -0.51480 -0.50462 -0.48627 -0.43817 -0.43797 -0.43057 -0.42651 -0.42305 -0.40729 -0.39940 -0.39798 -0.38885 -0.37535 -0.36887 -0.36330 -0.36030 -0.35628 -0.34019 -0.32339 -0.32177 -0.29287 -0.27078 -0.24174 -0.24073 -0.23198 -0.21560 -0.12142 -0.07560 -0.05040 -0.01758 0.02182 0.02952 0.05016 0.06313 0.07609 0.09547 0.09593 0.10084 0.11180 0.11781 0.12605 0.12844 0.14308 0.14733 0.14921 0.16010 0.16820 0.17634 0.19286 0.20539 0.21456 0.21589 0.22806 0.22880 0.24347 0.24932 0.25329 0.26231 0.26997 0.27640 0.28845 0.30220 0.30744 0.30969 0.31855 0.32285 0.32895 0.33585 0.34439 0.34744 0.36195 0.36666 0.37468 0.38221 0.39603 0.39850 0.40255 0.42087 0.42269 0.43920 0.44350 0.46100 0.49825 0.50788 0.51256 0.51378 0.52264 0.54028 0.57380 0.58997 0.59707 0.60295 0.62366 0.65381 0.66963 0.71050 0.72644 0.74031 0.74990 0.77395 0.79700 0.81963 0.82198 0.83177 0.85579 0.87283 0.88709 0.89363 0.92513 0.93748 0.97394 0.98452 1.02794 1.03700 1.04097 1.05146 1.06517 1.07148 1.09560 1.10854 1.13275 1.14854 1.20115 1.24198 1.27346 1.28920 1.32751 1.37213 1.40712 1.61954 1.69515 1.76025 22.25202 22.39596 22.45812 22.49096 22.54475 22.56893 22.59472 22.61105 22.64648 22.69874 22.71895 22.76569 31.50424 41.48321 41.50708 41.53385 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N C C C C C C C C C C C C H H H H H H H H H -0.229906 -0.243826 -0.149238 -0.044107 0.153540 0.249430 0.250273 -0.542025 0.279549 0.266060 -0.511968 0.083555 -0.314913 -0.793077 -0.774894 0.014302 0.263664 0.292486 0.278445 0.238671 0.238586 0.238630 0.238769 0.238759 0.279236 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 O N C C C C C C C C C C C C -0.229906 -0.243826 -0.149238 -0.044107 0.153540 0.249430 0.250273 -0.278362 0.279549 0.266060 -0.219482 0.083555 -0.036469 -0.077189 -0.018130 0.014302 0.00000 3.09083713e+00 1.68452946e+00 -1.19890198e-03 2.48915572e+02 -1.39496630e-01 1.50861349e+02 -2.65456492e-02 3.37678701e-03 6.59828728e+01 -9.0679 -4.6522 0.0006 0.0007 0.0011 2.8435 40.9376 95.3874 127.5733 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.9125 95.3835 127.5645 143.8255 146.3677 157.3386 201.8825 235.9656 243.9365 302.9851 303.0803 367.0029 389.0863 411.9777 436.8859 501.3755 531.2100 553.8168 557.3388 583.5003 607.9737 659.5422 687.2240 722.2408 729.4662 744.2231 751.0411 774.1292 785.9650 823.8900 868.7781 895.3677 912.0817 979.4138 992.4431 1030.6776 1038.3132 1046.4594 1056.3161 1086.8513 1116.7517 1199.1859 1238.9309 1259.6693 1305.8705 1340.8548 1386.4031 1403.0607 1410.3793 1439.2711 1454.2071 1459.0820 1465.4896 1469.4434 1476.9814 1537.3537 1588.3242 1597.6757 1634.3142 1689.7284 2980.9016 2986.4019 3057.1931 3064.1162 3093.7592 3133.5678 3161.1661 3199.3351 3257.0503 5.8269 4.5738 3.3885 1.0931 1.3039 3.5261 3.3600 4.4055 4.1814 6.3215 4.4212 5.2537 8.1339 4.8553 3.1100 6.0289 5.4540 6.2870 3.7020 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