Gaussian 09 GINC-KIMIK2026 CBGUSER 000111207 EM64L-G09RevD.01 8-Aug-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 150.06849999999997 0 1 AuxInfo=1/0/N:11,10,7,6,9,8,5,4,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:22OOO1O1NCCC3C3CCHHHHHHHHHHH/rB:;;;;s5;s6;s1s3s6;s2s4s7;s1;s2;s6;s7;s7;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17097.inp" -scrdir="/scratch/" chk=000111207.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 000111207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 8 10 9 11 8 9 6 15 16 7 8 12 9 13 14 17 18 19 20 21 22 1.3671 1.431 1.3638 1.4311 1.2243 1.2243 1.4639 1.0197 1.0192 1.5282 1.5199 1.0956 1.5103 1.0959 1.098 1.0941 1.0942 1.0933 1.0942 1.0941 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 6 15 5 5 5 7 7 8 6 6 6 9 9 13 1 1 3 2 2 4 1 1 1 17 17 18 2 2 2 20 20 21 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 15 16 16 7 8 12 8 12 12 9 13 14 13 14 14 3 6 6 4 7 7 17 18 19 18 19 19 20 21 22 21 22 22 115.5963 115.4391 109.5057 109.9641 105.7962 109.5137 106.9581 109.0489 110.3918 111.9816 108.8078 111.7396 111.1972 109.8357 107.4042 109.2947 107.2303 125.5119 109.1624 125.318 126.2137 110.0757 123.7103 110.2506 110.2369 108.1118 110.7273 108.7297 108.7165 110.2482 110.26 108.119 110.714 108.7126 108.719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 8 11 11 9 9 9 15 15 15 16 16 16 5 5 5 8 8 8 12 12 12 5 5 7 7 12 12 6 6 13 13 14 14 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 10 10 10 9 9 11 11 11 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 3 6 17 18 19 4 7 20 21 22 7 8 12 7 8 12 9 13 14 9 13 14 9 13 14 1 3 1 3 1 3 2 4 2 4 2 4 -0.0005 179.0295 61.2448 -61.3074 179.9806 -0.0067 -179.8376 61.2358 -61.3137 179.9538 178.721 -61.6396 55.8678 62.8763 -177.4843 -59.9769 -60.4036 179.5948 61.0631 -177.9116 62.0868 -56.4449 60.6915 -59.3102 -177.8418 177.9357 -3.032 -62.9917 116.0406 60.27 -120.6977 146.6912 -33.1448 -91.1049 89.0591 24.9122 -154.9238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 132 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3630 LenP2D= 12586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.98D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00207 0.00436 0.00731 0.01276 0.01282 0.02112 0.02199 0.02674 0.03988 0.03990 0.04719 0.04885 0.05327 0.05615 0.06340 0.08978 0.10185 0.10297 0.10754 0.10761 0.12948 0.15092 0.15969 0.16005 0.16025 0.16051 0.16118 0.16181 0.16531 0.17202 0.19607 0.22262 0.22655 0.24184 0.25077 0.25151 0.25930 0.27772 0.28772 0.31843 0.32663 0.33732 0.33956 0.34323 0.34340 0.34345 0.34367 0.34440 0.34450 0.34627 0.37434 0.40935 0.42789 0.44450 0.46355 0.50075 0.52540 0.92398 1.01759 RFO step: Lambda=-9.50617844D-08. 1 2 3 0.00249314 0.00000459 0.00000000 0.00000408 0.00000012 0.00000012 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 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 2.63319 2.80491 2.63412 2.80506 2.36571 2.37113 2.76340 1.93314 1.92909 2.93162 2.89228 2.11116 2.86834 2.08889 2.08647 2.08404 2.08373 2.07624 2.08404 2.08422 2.07633 2.01890 2.02090 1.99861 1.98896 2.02359 1.94138 1.90128 1.97185 1.94098 1.86537 1.84091 1.92902 1.94040 1.91418 1.90126 1.89787 1.87996 2.14939 1.94516 2.18813 2.14404 1.93133 2.20775 1.92246 1.92314 1.82781 1.90619 1.94143 1.94190 1.92313 1.92467 1.82773 1.90558 1.94072 1.94119 0.01125 -3.09769 1.05674 -1.04746 -3.13740 0.00577 3.13634 1.05207 -1.05277 3.14057 -2.49151 -0.34595 1.69373 1.40436 -2.73327 -0.69359 -1.10730 3.06221 0.98499 3.05330 0.93962 -1.13760 1.05252 -1.06116 -3.13838 -2.98053 0.19458 -0.83473 2.34038 1.18122 -1.92686 3.04383 -0.10929 -1.10260 2.02747 0.94176 -2.21136 -0.00011 -0.00003 0.00000 -0.00005 0.00013 0.00008 0.00003 0.00000 0.00001 -0.00009 0.00002 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00009 -0.00004 -0.00008 -0.00002 0.00002 0.00001 -0.00004 -0.00005 0.00004 -0.00052 0.00024 0.00024 0.00005 0.00001 0.00004 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00024 -0.00041 -0.00007 0.00004 -0.00025 0.00004 0.00057 0.00019 -0.00059 0.00035 -0.00008 0.00026 -0.00005 -0.00013 -0.00038 -0.00004 0.00018 -0.00016 -0.00003 -0.00001 0.00004 0.00001 0.00001 0.00005 0.00004 -0.00005 -0.00006 0.00004 -0.00004 0.00000 0.00009 -0.00004 -0.00005 0.00028 0.00092 -0.00020 -0.00026 -0.00022 -0.00002 -0.00004 -0.00035 -0.00046 -0.00037 -0.00361 -0.00305 -0.00391 -0.00277 -0.00220 -0.00307 -0.00006 -0.00018 0.00018 -0.00015 -0.00028 0.00008 0.00014 0.00002 0.00038 0.00216 0.00282 0.00241 0.00307 0.00259 0.00324 0.00150 0.00148 0.00159 0.00157 0.00104 0.00102 -0.00011 -0.00005 0.00002 -0.00007 0.00007 0.00006 0.00024 0.00006 0.00006 -0.00010 -0.00005 0.00003 -0.00010 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00017 -0.00022 -0.00031 -0.00002 0.00005 0.00009 0.00008 -0.00008 -0.00011 -0.00007 0.00019 -0.00013 0.00002 -0.00009 0.00008 0.00006 0.00003 -0.00009 0.00005 -0.00003 -0.00002 -0.00004 -0.00004 -0.00004 -0.00005 0.00009 0.00008 -0.00001 0.00001 0.00001 -0.00009 0.00005 0.00003 -0.00012 0.00008 -0.00024 -0.00013 -0.00018 0.00013 0.00009 -0.00029 -0.00017 -0.00023 -0.00141 -0.00129 -0.00135 -0.00047 -0.00036 -0.00042 -0.00026 -0.00036 -0.00050 -0.00036 -0.00046 -0.00060 -0.00021 -0.00032 -0.00045 0.00078 0.00097 0.00083 0.00103 0.00071 0.00090 0.00127 0.00123 0.00148 0.00143 0.00153 0.00149 -0.00020 -0.00009 -0.00006 -0.00009 0.00008 0.00007 0.00020 0.00002 0.00009 -0.00062 0.00019 0.00027 -0.00005 0.00003 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00004 0.00000 -0.00041 -0.00063 -0.00038 0.00002 -0.00020 0.00013 0.00064 0.00011 -0.00070 0.00028 0.00011 0.00013 -0.00002 -0.00022 -0.00030 0.00002 0.00021 -0.00025 0.00002 -0.00005 0.00002 -0.00003 -0.00004 0.00001 0.00000 0.00004 0.00002 0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00016 0.00100 -0.00043 -0.00039 -0.00040 0.00011 0.00005 -0.00064 -0.00063 -0.00060 -0.00502 -0.00434 -0.00526 -0.00324 -0.00256 -0.00349 -0.00031 -0.00054 -0.00032 -0.00051 -0.00074 -0.00052 -0.00007 -0.00030 -0.00007 0.00294 0.00379 0.00325 0.00410 0.00329 0.00415 0.00277 0.00271 0.00307 0.00301 0.00257 0.00251 2.63298 2.80482 2.63406 2.80497 2.36579 2.37120 2.76360 1.93316 1.92919 2.93100 2.89247 2.11143 2.86829 2.08892 2.08650 2.08405 2.08373 2.07625 2.08404 2.08423 2.07635 2.01895 2.02090 1.99820 1.98833 2.02321 1.94140 1.90108 1.97198 1.94162 1.86548 1.84021 1.92930 1.94051 1.91431 1.90124 1.89766 1.87966 2.14941 1.94537 2.18788 2.14407 1.93128 2.20777 1.92244 1.92311 1.82782 1.90619 1.94147 1.94192 1.92316 1.92463 1.82775 1.90557 1.94074 1.94117 0.01141 -3.09670 1.05631 -1.04785 -3.13780 0.00588 3.13639 1.05143 -1.05340 3.13997 -2.49653 -0.35029 1.68847 1.40111 -2.73583 -0.69707 -1.10761 3.06166 0.98467 3.05278 0.93887 -1.13812 1.05245 -1.06146 -3.13845 -2.97759 0.19837 -0.83148 2.34448 1.18451 -1.92271 3.04660 -0.10658 -1.09953 2.03048 0.94434 -2.20884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000026 0.009401 0.002493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.917960e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 8 10 9 11 8 9 6 15 16 7 8 12 9 13 14 17 18 19 20 21 22 1.3934 1.4843 1.3939 1.4844 1.2519 1.2547 1.4623 1.023 1.0208 1.5513 1.5305 1.1172 1.5179 1.1054 1.1041 1.1028 1.1027 1.0987 1.1028 1.1029 1.0987 -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 = 0.0|-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 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 8 9 6 6 15 5 5 5 7 7 8 6 6 6 9 9 13 1 1 3 2 2 4 1 1 1 17 17 18 2 2 2 20 20 21 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 15 16 16 7 8 12 8 12 12 9 13 14 13 14 14 3 6 6 4 7 7 17 18 19 18 19 19 20 21 22 21 22 22 115.6746 115.7893 114.5117 113.9592 115.9431 111.2329 108.9356 112.9785 111.2101 106.8776 105.4762 110.5246 111.177 109.6743 108.9343 108.7402 107.7139 123.1511 111.4494 125.3704 122.8447 110.6571 126.4948 110.1491 110.1879 104.7257 109.2169 111.2358 111.2627 110.1874 110.2753 104.7214 109.1814 111.1951 111.2219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 8 11 11 9 9 9 15 15 15 16 16 16 5 5 5 8 8 8 12 12 12 5 5 7 7 12 12 6 6 13 13 14 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 10 10 10 9 9 11 11 11 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 3 6 17 18 19 4 7 20 21 22 7 8 12 7 8 12 9 13 14 9 13 14 9 13 14 1 3 1 3 1 3 2 4 2 4 2 0.6447 -177.4848 60.5468 -60.0148 -179.7598 0.3309 179.6989 60.2789 -60.3195 179.9414 -142.753 -19.8214 97.0437 80.4637 -156.6046 -39.7395 -63.4436 175.4514 56.4359 174.941 53.836 -65.1796 60.3049 -60.8001 -179.8157 -170.7718 11.1488 -47.8265 134.0941 67.6787 -110.4008 174.3985 -6.2619 -63.1742 116.1654 53.959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.06849999999997 AuxInfo=1/0/N:11,10,7,6,9,8,5,4,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:22OOO1O1NCCC3C3CCHHHHHHHHHHH/rB:;;;;s5;s6;s1s3s6;s2s4s7;s1;s2;s6;s7;s7;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.209248 0.000000 2.304806 5.565790 0.000000 4.776636 2.309034 5.279431 0.000000 3.602931 3.852712 2.685494 3.164677 0.000000 2.354373 3.628906 2.441357 2.868044 1.463876 0.000000 2.880100 2.356854 3.453167 2.415008 2.443947 1.528207 0.000000 1.367100 4.791398 1.224251 4.350075 2.398093 1.519878 2.502812 0.000000 4.278136 1.363759 4.751589 1.224308 2.932336 2.515166 1.510273 3.852486 0.000000 1.430977 6.474613 2.712435 6.203363 4.765113 3.688225 4.195781 2.367910 5.648888 0.000000 6.541244 1.431073 6.867020 2.718906 4.845635 4.808524 3.685522 6.100989 2.363148 7.849311 0.000000 2.608801 4.105142 3.129233 2.714978 2.095289 1.095621 2.188433 2.141057 2.800594 3.967941 5.116761 0.000000 2.603235 2.846801 3.878997 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13231 0.85935 0.94768 0.87241 1.09352 1.11653 1.24546 0.25722 0.27296 0.44539 1.13234 0.85931 0.95272 0.86672 1.00925 1.24979 1.19024 0.14287 0.44780 0.37031 1.13250 0.85917 0.97839 0.83772 1.21078 1.15868 1.02276 0.34403 0.33838 0.31122 1.13248 0.85920 0.97365 0.84410 1.30264 1.02643 1.07204 0.41911 0.35380 0.24608 1.15941 0.83094 0.84354 0.82290 0.95562 0.90050 1.20509 0.15555 0.14995 0.53908 1.17428 0.81408 0.73314 0.59461 0.86409 0.82231 0.94102 0.09961 0.01238 0.15776 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AuxInfo=1/0/N:11,10,7,6,9,8,5,4,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:22OOO1O1NCCC3C3CCHHHHHHHHHHH/rB:;;;;s5;s6;s1s3s6;s2s4s7;s1;s2;s6;s7;s7;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.078428 0.000000 2.327374 5.981732 0.000000 4.897068 2.326928 5.283679 0.000000 3.668760 4.227322 2.763332 2.997186 0.000000 2.417414 3.755570 2.475470 2.846023 1.462331 0.000000 2.832316 2.395762 3.622258 2.478657 2.487622 1.551346 0.000000 1.393422 4.937575 1.251880 4.358743 2.435878 1.530529 2.543077 0.000000 4.235074 1.393915 4.905001 1.254749 2.995746 2.522251 1.517861 3.879748 0.000000 1.484295 6.466467 2.736500 6.377137 4.869525 3.790342 4.256483 2.436583 5.698824 0.000000 6.471320 1.484376 7.297438 2.734866 5.233717 4.958865 3.772460 6.275535 2.438594 7.888814 0.000000 2.692141 4.040977 3.080075 2.727173 2.159173 1.117178 2.158962 2.122057 2.730525 4.055305 5.081968 0.000000 2.475394 2.678119 3.967034 3.149602 3.445749 2.206252 1.105393 2.763080 2.148175 3.838792 4.072620 2.511147 0.000000 3.196653 2.603784 3.687498 3.198395 2.717983 2.186110 1.104110 2.829469 2.144716 4.439146 4.021047 3.081808 1.784278 0.000000 3.849241 5.215649 2.304624 3.991973 1.022973 2.103839 3.331022 2.471333 4.006433 4.812750 6.245142 2.748589 4.198141 3.435145 0.000000 4.473714 4.154274 3.711444 2.490995 1.020831 2.095928 2.908883 3.328477 2.890059 5.749539 4.904710 2.408840 3.900110 3.278828 1.732706 0.000000 2.132389 7.203473 2.729618 6.792291 5.088899 4.129273 4.910613 2.731465 6.286344 1.102827 8.578927 4.229979 4.597217 5.198550 4.875874 5.929147 0.000000 2.132750 6.736755 2.715143 6.816488 5.027981 4.154677 4.542027 2.728143 6.050725 1.102660 8.202638 4.664281 4.253479 4.455895 4.870843 5.992855 1.797942 0.000000 2.058965 6.672011 3.800657 6.804732 5.701091 4.474716 4.676798 3.313499 6.055047 1.098698 8.073212 4.622252 4.016646 4.909506 5.766491 6.527457 1.816898 1.817051 0.000000 6.934030 2.132939 7.423722 2.722730 5.084486 5.122679 4.129698 6.521761 2.732445 8.373281 1.102825 5.307253 4.673423 4.286080 6.061576 4.616675 9.005348 8.629263 8.681891 0.000000 6.643540 2.134118 7.607097 2.720358 5.565628 5.171403 4.128128 6.524555 2.734129 8.079286 1.102924 5.052509 4.296949 4.624583 6.587318 5.150415 8.696815 8.528788 8.204796 1.797760 0.000000 7.072552 2.059012 8.027937 3.799230 6.119405 5.789631 4.453024 6.995786 3.314973 8.423182 1.098747 5.989294 4.614891 4.534310 7.113841 5.877884 9.202160 8.676694 8.520470 1.816495 1.816867 0.000000 2.3139159 0.4919831 0.4282691 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3618 LenP2D= 12487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.99D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -589.873827660512 -589.952915210216 -0.079087549704 -590.021593360535 -0.068678150319 -589.585203241776 0.436390118759 -590.116476040202 -0.531272798426 -590.141131975360 -0.024655935158 -590.152005280924 -0.010873305564 -590.152233056928 -0.000227776003 -590.152237335521 -0.000004278593 -590.152242868035 -0.000005532514 -590.152234091114 0.000008776920 -590.152234076426 0.000000014688 -590.152234167117 -0.000000090691 -590.152234202531 -0.000000035415 -590.152234208868 -0.000000006337 -590.152234208898 -0.000000000030 -590.152234208920 -0.000000000022 -590.152234208920 0.000000000000 -590.152234209 18 5.882856121786e+02 -2.668825814091e+03 8.477589639996e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.28925855e-01 8.54298737e-01 2.98542122e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.011116852 0.013503442 0.012300811 -0.006513280 0.007483162 -0.015731556 -0.025747909 -0.018056510 -0.016785585 0.021370163 -0.016834274 0.036957153 0.006599090 -0.010569053 -0.000713773 -0.001266302 -0.009354930 -0.003287619 -0.000150400 0.004956069 -0.005159152 0.029059741 0.005210169 0.011647116 -0.034767232 0.010037160 -0.023247861 -0.021003571 0.011231232 -0.003678343 0.025750262 -0.000577179 -0.000079477 -0.000137712 0.012608696 0.011296352 -0.004172929 0.005260907 0.002971374 -0.000136898 -0.000945379 -0.003074183 -0.010243188 -0.007916658 -0.005201743 0.011962223 -0.000199172 0.000084392 -0.005711708 -0.004965711 -0.001434717 -0.003491882 -0.002522370 -0.006416483 0.003111951 0.004346178 0.003667016 0.002469361 -0.005272510 0.004568083 0.003315885 0.000246932 0.007036411 -0.001412519 0.002329795 -0.005718215 0.036957153 0.012056298 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -590.170638664872 -590.170677513865 -0.000038848993 -590.170677761146 -0.000000247281 -590.170677745549 0.000000015598 -590.170677805769 -0.000000060220 -590.170677808166 -0.000000002397 -590.170677808251 -0.000000000085 -590.170677808273 -0.000000000022 -590.170677808 8 5.875344352085e+02 -2.647108418225e+03 8.375413750859e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O 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 -18.817254 -18.810594 -18.770522 -18.764985 -13.965697 -10.035350 -10.032707 -9.958041 -9.954099 -9.952837 -9.915407 -1.018300 -1.011739 -0.940475 -0.933729 -0.808454 -0.711939 -0.681008 -0.648489 -0.597202 -0.514763 -0.502663 -0.479602 -0.451810 -0.441830 -0.429597 -0.421587 -0.415699 -0.406920 -0.404927 -0.375899 -0.374516 -0.363456 -0.353724 -0.334286 -0.323065 -0.308309 -0.306509 -0.267435 -0.261072 -0.238982 -0.232852 -0.174705 -0.056006 -0.045452 0.032750 0.041086 0.077499 0.087748 0.104216 0.112382 0.127599 0.141054 0.153792 0.159893 0.163881 0.165150 0.169084 0.177284 0.186001 0.195074 0.210800 0.219919 0.228047 0.231381 0.233374 0.250318 0.259669 0.277743 0.294573 0.300011 0.315887 0.332752 0.340384 0.354723 0.381600 0.402554 0.419811 0.424392 0.451307 0.481390 0.485151 0.490544 0.510384 0.516768 0.560072 0.598322 0.640351 0.644272 0.679731 0.714989 0.733987 0.749918 0.799630 0.811253 0.818950 0.830900 0.836410 0.854822 0.862304 0.892000 0.913136 0.966911 0.988308 1.023293 1.030317 1.044542 1.052550 1.061767 1.077490 1.081525 1.123183 1.157051 1.227472 1.279158 1.364463 1.441657 1.643535 1.646198 1.691957 1.725907 22.354760 22.444941 22.496304 22.503820 22.599674 22.653260 31.488735 41.492183 41.497723 41.528207 41.542189 29.116023 29.115992 29.117115 29.117117 22.049216 15.956449 15.957581 15.958512 15.958909 15.958529 15.954875 2.488322 2.491216 2.816444 2.819293 1.770999 1.624492 1.670317 1.653789 1.653501 1.904768 1.806930 1.250889 1.228749 1.543368 1.367247 1.487608 1.986543 1.292122 2.109838 1.460552 1.354930 1.548024 1.560699 1.614993 1.630176 2.082700 2.166406 2.302675 2.309891 2.445926 2.412638 1.650854 2.254714 2.311876 2.021119 2.029774 1.358219 1.230041 1.470885 1.326102 1.336630 2.011589 1.865510 1.314797 1.286558 1.164407 1.170098 1.440882 1.591527 1.583449 2.150370 1.821959 1.324860 1.413833 1.571806 1.377842 1.482649 1.840357 2.312462 1.694970 2.024355 1.532001 1.701866 1.895812 2.151194 1.892607 2.067593 1.913348 1.810175 1.993518 2.407183 2.396765 2.993575 2.557469 2.260080 2.208117 2.458156 2.453343 2.475028 2.570005 2.569812 2.580526 2.688526 2.652833 2.695946 2.820626 2.717200 2.777271 2.898225 2.842887 2.938845 3.024592 2.683787 2.673571 2.819456 2.601975 2.668756 2.649079 2.767359 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13240 0.85929 0.95145 0.89234 1.08318 1.07750 1.25533 0.29142 0.25711 0.47131 1.13242 0.85926 0.95388 0.89066 0.98516 1.21516 1.21184 0.16735 0.42436 0.42141 1.13254 0.85916 0.97656 0.85703 1.17463 1.18284 1.01846 0.31697 0.35166 0.37076 1.13253 0.85918 0.97436 0.86114 1.28821 1.04739 1.04352 0.42113 0.33023 0.29946 1.15921 0.83130 0.82064 0.77961 0.99991 0.89579 1.20966 0.23424 0.17557 0.53794 1.17433 0.81412 0.73178 0.58672 0.85107 0.82128 0.92950 0.06169 0.00443 0.17040 1.17425 0.81411 0.72966 0.64009 0.83604 0.92526 0.92634 0.08151 0.16906 0.19121 1.17466 0.81388 0.80714 0.25659 0.91905 0.78609 0.72223 0.05929 0.07308 0.17808 1.17469 0.81396 0.80980 0.24445 0.89235 0.75313 0.77438 0.04117 0.12692 0.10797 1.17437 0.81432 0.75228 0.67288 0.70425 0.94955 0.97424 0.06642 0.19226 0.19735 1.17437 0.81433 0.75171 0.67421 0.67825 0.97972 0.97095 0.06925 0.20097 0.19302 0.50633 0.24431 0.50346 0.22893 0.50390 0.23066 0.49150 0.19958 0.49503 0.19877 0.50969 0.24656 0.50965 0.24509 0.51288 0.25254 0.50981 0.24640 0.50999 0.24890 0.51293 0.25215 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 O O O O N C C C C C C H H H H H H H H H H H -0.271323 -0.261511 -0.240606 -0.257145 -0.643864 -0.145333 -0.487536 0.209901 0.261176 -0.497923 -0.506769 0.249368 0.267611 0.265436 0.308922 0.306199 0.243751 0.245254 0.234578 0.243786 0.241111 0.234917 0.00000 1.24760715e-01 1.02895604e+00 3.75947064e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3171 2.6153 0.0956 2.6362 -51.8775 -64.2413 -67.0685 -5.1445 -3.4994 -1.0296 9.1849 -3.1788 -6.0061 -5.1445 -3.4994 -1.0296 37.3652 -0.5349 -2.4751 -5.1089 49.9413 -9.2367 -8.4740 4.2986 5.4009 7.7344 -2099.7420 -451.7101 -157.4431 -70.9298 -29.2089 -22.9418 21.0785 29.5064 34.6239 -482.7125 -447.1577 -118.4863 12.8431 9.4488 4.7932 0 -590.1706778 9.872E-9 4.575E-5 6.8287853,-2.3633956,-4.4653897,-3.8247766,-2.6017276,-0.7655023 C01 [X(C6H11N1O4)] 0.1247607 1.028956 0.0375947 @ -0.000013989 -0.000099825 -0.000020332 0.000033352 0.000010706 0.000012639 -0.000086792 -0.000101808 -0.000016611 0.000018915 -0.000041583 0.000065273 -0.000001054 -0.000029235 -0.000090533 0.000079850 0.000084144 -0.000059757 -0.000029919 -0.000091117 0.000067910 0.000053691 0.000203351 0.000037394 -0.000039002 0.000024304 -0.000086709 0.000011520 0.000019045 0.000006826 -0.000037070 0.000013734 -0.000012574 -0.000019156 0.000003014 0.000023892 -0.000005200 0.000022824 0.000000042 0.000025160 0.000009741 0.000004589 0.000001309 0.000002232 0.000025099 0.000003645 0.000003681 0.000022156 0.000002076 -0.000016271 -0.000005365 0.000002990 -0.000012567 -0.000000215 0.000007769 -0.000004039 0.000002604 -0.000001164 -0.000002000 0.000012205 -0.000004362 -0.000004307 0.000009503 -0.000002569 0.000005976 0.000001965 150.06849999999997 AuxInfo=1/0/N:11,10,7,6,9,8,5,4,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:22OOO1O1NCCC3C3CCHHHHHHHHHHH/rB:;;;;s5;s6;s1s3s6;s2s4s7;s1;s2;s6;s7;s7;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000111207 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.06849999999997 0 1 AuxInfo=1/0/N:11,10,7,6,9,8,5,4,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:22OOO1O1NCCC3C3CCHHHHHHHHHHH/rB:;;;;s5;s6;s1s3s6;s2s4s7;s1;s2;s6;s7;s7;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17743.inp" -scrdir="/scratch/" chk=000111207-Freq.chk nprocshared=8 mem=21GB #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 000111207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000242 0.000057 0.052710 0.019573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.286138e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 631.8618995204 132 308 132 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 22 22 22 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 0 150.06849999999997 AuxInfo=1/0/N:11,10,7,6,9,8,5,4,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:22OOO1O1NCCC3C3CCHHHHHHHHHHH/rB:;;;;s5;s6;s1s3s6;s2s4s7;s1;s2;s6;s7;s7;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.078429 0.000000 2.327374 5.981733 0.000000 4.897069 2.326929 5.283679 0.000000 3.668760 4.227323 2.763331 2.997186 0.000000 2.417414 3.755570 2.475470 2.846023 1.462330 0.000000 2.832316 2.395763 3.622257 2.478657 2.487622 1.551345 0.000000 1.393422 4.937576 1.251879 4.358743 2.435878 1.530529 2.543077 0.000000 4.235074 1.393916 4.905000 1.254750 2.995746 2.522251 1.517861 3.879748 0.000000 1.484295 6.466468 2.736501 6.377137 4.869526 3.790343 4.256483 2.436583 5.698824 0.000000 6.471320 1.484375 7.297437 2.734866 5.233718 4.958865 3.772460 6.275535 2.438594 7.888814 0.000000 2.692142 4.040978 3.080075 2.727173 2.159173 1.117178 2.158962 2.122057 2.730525 4.055306 5.081968 0.000000 2.475394 2.678120 3.967034 3.149602 3.445749 2.206252 1.105394 2.763081 2.148175 3.838792 4.072620 2.511148 0.000000 3.196654 2.603784 3.687498 3.198395 2.717983 2.186109 1.104110 2.829470 2.144715 4.439146 4.021047 3.081808 1.784279 0.000000 3.849240 5.215650 2.304623 3.991974 1.022973 2.103839 3.331022 2.471333 4.006433 4.812750 6.245142 2.748589 4.198141 3.435145 0.000000 4.473714 4.154274 3.711443 2.490995 1.020831 2.095927 2.908883 3.328477 2.890059 5.749538 4.904710 2.408839 3.900110 3.278827 1.732706 0.000000 2.132388 7.203473 2.729619 6.792292 5.088898 4.129274 4.910613 2.731465 6.286343 1.102827 8.578927 4.229979 4.597217 5.198550 4.875874 5.929147 0.000000 2.132750 6.736755 2.715143 6.816488 5.027980 4.154677 4.542026 2.728143 6.050724 1.102660 8.202638 4.664281 4.253478 4.455894 4.870842 5.992854 1.797943 0.000000 2.058965 6.672011 3.800658 6.804733 5.701091 4.474716 4.676797 3.313500 6.055047 1.098697 8.073212 4.622252 4.016646 4.909506 5.766491 6.527457 1.816898 1.817052 0.000000 6.934030 2.132939 7.423722 2.722730 5.084486 5.122679 4.129698 6.521761 2.732445 8.373280 1.102825 5.307253 4.673423 4.286079 6.061577 4.616676 9.005347 8.629262 8.681890 0.000000 6.643540 2.134118 7.607096 2.720358 5.565628 5.171403 4.128128 6.524555 2.734129 8.079286 1.102924 5.052509 4.296949 4.624583 6.587319 5.150415 8.696815 8.528788 8.204795 1.797760 0.000000 7.072553 2.059012 8.027937 3.799231 6.119405 5.789630 4.453024 6.995787 3.314973 8.423182 1.098747 5.989294 4.614891 4.534310 7.113841 5.877884 9.202160 8.676693 8.520470 1.816495 1.816868 0.000000 C6H11NO4 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 0 150.06849999999997 AuxInfo=1/0/N:11,10,7,6,9,8,5,4,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:22OOO1O1NCCC3C3CCHHHHHHHHHHH/rB:;;;;s5;s6;s1s3s6;s2s4s7;s1;s2;s6;s7;s7;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.3139152 0.4919830 0.4282691 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= 3916 NPrTT= 19965 LenC2= 3618 LenP2D= 12487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.99D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -589.894996149371 -589.965810987114 -0.070814837742 -590.023630301770 -0.057819314657 -589.582591975174 0.441038326596 -590.139578361585 -0.556986386411 -590.168903674684 -0.029325313099 -590.170598962483 -0.001695287799 -590.170651530463 -0.000052567980 -590.170661184527 -0.000009654064 -590.170683542790 -0.000022358262 -590.170682696747 0.000000846043 -590.170683728496 -0.000001031749 -590.170683728206 0.000000000290 -590.170683734157 -0.000000005951 -590.170683734204 -0.000000000047 -590.170683734266 -0.000000000062 -590.170683734269 -0.000000000003 -590.170683734 17 5.875344604654e+02 -2.647108367807e+03 8.375413240875e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780217. IVT= 72934 IEndB= 72934 NGot= 2818572288 MDV= 2779968324 LenX= 2779968324 LenY= 2779950459 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713874. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.55D-15 1.45D-09 XBig12= 1.07D+02 4.13D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.55D-15 1.45D-09 XBig12= 6.63D+01 2.15D+00. 66 vectors produced by pass 2 Test12= 5.55D-15 1.45D-09 XBig12= 1.46D-01 4.21D-02. 66 vectors produced by pass 3 Test12= 5.55D-15 1.45D-09 XBig12= 4.82D-05 7.66D-04. 38 vectors produced by pass 4 Test12= 5.55D-15 1.45D-09 XBig12= 4.88D-09 6.75D-06. 3 vectors produced by pass 5 Test12= 5.55D-15 1.45D-09 XBig12= 2.10D-13 4.59D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 305 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.414 -0.316 84.020 -1.708 0.444 62.107 144.788 7.682 155.796 -10.179 5.006 110.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT450.400S Wed Aug 9 15:55:23 2017 -18.81726 -18.81059 -18.77053 -18.76498 -13.96569 -10.03535 -10.03270 -9.95804 -9.95410 -9.95284 -9.91541 -1.01830 -1.01174 -0.94048 -0.93373 -0.80845 -0.71194 -0.68101 -0.64849 -0.59720 -0.51476 -0.50266 -0.47960 -0.45181 -0.44183 -0.42960 -0.42159 -0.41570 -0.40692 -0.40493 -0.37590 -0.37452 -0.36346 -0.35373 -0.33429 -0.32307 -0.30831 -0.30651 -0.26744 -0.26107 -0.23898 -0.23285 -0.17470 -0.05601 -0.04545 0.03275 0.04108 0.07750 0.08775 0.10422 0.11238 0.12760 0.14105 0.15379 0.15989 0.16389 0.16515 0.16908 0.17728 0.18600 0.19507 0.21080 0.21992 0.22804 0.23138 0.23337 0.25032 0.25966 0.27774 0.29457 0.30000 0.31588 0.33273 0.34035 0.35471 0.38159 0.40255 0.41978 0.42440 0.45131 0.48138 0.48514 0.49051 0.51039 0.51679 0.56007 0.59834 0.64036 0.64428 0.67974 0.71499 0.73399 0.74992 0.79961 0.81126 0.81896 0.83090 0.83639 0.85483 0.86231 0.89199 0.91314 0.96691 0.98832 1.02329 1.03032 1.04454 1.05255 1.06176 1.07749 1.08152 1.12318 1.15705 1.22747 1.27915 1.36447 1.44168 1.64352 1.64619 1.69195 1.72589 22.35476 22.44494 22.49630 22.50382 22.59967 22.65326 31.48874 41.49218 41.49772 41.52820 41.54219 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 O O O O N C C C C C C H H H H H H H H H H H -0.271335 -0.261505 -0.240585 -0.257157 -0.643855 -0.145298 -0.487554 0.209838 0.261213 -0.497938 -0.506788 0.249388 0.267587 0.265435 0.308923 0.306200 0.243748 0.245257 0.234590 0.243793 0.241120 0.234921 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 N C C C C C C -0.271335 -0.261505 -0.240585 -0.257157 -0.028731 0.104091 0.045469 0.209838 0.261213 0.225657 0.213045 0.00000 -1.27524754e-01 -1.00380630e+00 2.28043862e-01 1.08414477e+02 -3.15817080e-01 8.40200549e+01 -1.70826902e+00 4.44260634e-01 6.21073761e+01 -8.4952 -4.6396 -0.0007 -0.0006 -0.0004 2.5951 32.4455 60.0371 66.2225 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 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 32.3020 60.0351 66.2217 90.9223 95.9219 98.5436 155.2871 166.5179 190.8395 263.7847 270.0091 306.2865 341.1539 355.8010 436.5294 456.1733 555.2092 605.3273 622.3596 642.7359 721.1648 806.6675 864.0324 896.4173 950.1054 958.8001 1036.5261 1112.9642 1113.4080 1115.8563 1148.4084 1149.2059 1154.8096 1166.2905 1193.9638 1201.6866 1286.6940 1328.9398 1361.1362 1420.6436 1423.1844 1424.0998 1452.7896 1453.1932 1463.4455 1464.1622 1591.4066 1634.6285 1653.9055 2890.3608 3005.5150 3006.9873 3017.0838 3082.9342 3107.8570 3110.0965 3150.9488 3152.3457 3491.5210 3633.5890 5.2240 3.0089 3.5170 1.2419 1.2050 2.9656 3.8859 3.7489 3.5236 4.3555 3.4879 1.5683 4.5142 2.3275 4.2383 2.9218 3.2719 1.4096 3.3341 5.0800 5.5245 5.0775 4.9622 2.9061 5.5336 4.6897 3.0004 1.2766 1.3002 2.0943 1.5058 1.4473 2.4991 2.1670 1.6698 1.5099 1.6811 1.4032 1.8396 1.1258 1.1720 1.1834 1.0500 1.0502 1.0505 1.0506 1.3994 9.2452 3.3569 1.0799 1.0296 1.0294 1.0596 1.1003 1.1047 1.1048 1.1048 1.1050 1.0450 1.0999 0.0032 0.0064 0.0091 0.0060 0.0065 0.0170 0.0552 0.0612 0.0756 0.1786 0.1498 0.0867 0.3096 0.1736 0.4758 0.3582 0.5942 0.3043 0.7609 1.2364 1.6928 1.9467 2.1827 1.3759 2.9431 2.5401 1.8993 0.9317 0.9497 1.5364 1.1701 1.1262 1.9636 1.7367 1.4025 1.2846 1.6398 1.4601 2.0081 1.3387 1.3986 1.4140 1.3057 1.3067 1.3255 1.3270 2.0880 14.5547 5.4101 5.3153 5.4799 5.4842 5.6831 6.1616 6.2864 6.2961 6.4628 6.4698 7.5059 8.5558 1.6658 0.1031 0.2132 0.2292 0.1170 1.2644 1.5221 5.3896 12.3627 4.9786 27.5701 26.9054 8.1182 33.8843 6.5593 6.0858 15.2191 226.1232 46.9581 6.2551 8.6825 7.8683 8.9834 8.1649 22.9449 26.1236 10.4579 3.7130 12.1751 189.8515 43.7470 15.7673 170.1604 163.4311 16.0410 17.2084 93.3321 21.6675 22.3703 38.2049 22.1792 19.2986 14.9487 14.3966 11.5457 13.1952 254.5871 110.9960 100.0876 46.5835 37.4059 28.6271 6.6317 4.5423 26.6880 24.9503 15.8696 14.2873 5.2213 25.7088 8 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