Gaussian 09 GINC-KIMIK2030 CBGUSER 000066349 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.08319999999998 0 1 AuxInfo=1/0/N:12,9,7,11,6,10,8,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.1,10.1/rA:20OOO1O1C3CC3C3C3C3C3CHHHHHHHH/rB:;;;s1;s2s5;s5;s1;s7s8;s2s3;s4s8;s10;s6;s6;s7;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16328.inp" -scrdir="/scratch/" chk=000066349.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 000066349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 10 11 12 12 12 5 8 6 10 10 11 6 7 13 14 9 15 9 11 16 12 17 18 19 20 1.3454 1.3591 1.4312 1.3635 1.2236 1.247 1.5005 1.3546 1.0964 1.0964 1.4154 1.0803 1.3754 1.423 1.0809 1.4986 1.104 1.0929 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 6 2 2 2 5 5 13 5 5 9 1 1 9 7 7 8 2 2 3 4 4 8 10 10 10 18 18 19 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 10 6 7 7 5 13 14 13 14 14 9 15 15 9 11 11 8 16 16 3 12 12 8 17 17 18 19 20 19 20 20 105.4491 115.4467 115.0869 112.6861 132.2269 109.0508 109.5291 109.6748 109.5511 109.9272 109.095 105.1829 127.3 127.517 110.562 117.8965 131.5415 106.1198 127.3409 126.5393 126.4073 109.5353 124.0574 126.7845 118.1565 115.059 109.839 109.8302 109.3627 110.6523 108.5558 108.5669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 10 10 10 6 6 1 1 1 7 7 7 1 1 6 6 5 5 15 15 1 1 11 11 1 1 9 9 2 2 2 3 3 3 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 5 5 8 8 6 6 6 10 10 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 6 7 9 11 5 13 14 3 12 2 13 14 2 13 14 9 15 9 15 8 16 8 16 7 16 7 16 4 17 4 17 18 19 20 18 19 20 -179.9427 -0.0105 0.0168 -179.9546 179.9988 60.1224 -59.5767 0.0057 179.9757 89.9155 -150.2218 -30.3538 -90.0 29.8627 149.7307 0.0005 -179.9522 179.9176 -0.0352 0.0096 -179.9975 179.9622 -0.0449 -0.0166 179.9904 179.9495 -0.0434 179.8863 -0.0544 -0.0779 179.9815 60.89 -61.0271 179.9274 -119.1391 118.9438 -0.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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 20 20 20 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= 20376 LenC2= 3557 LenP2D= 12384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.71D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00784 0.01177 0.01219 0.01657 0.01785 0.02059 0.02150 0.02174 0.02251 0.02345 0.02534 0.04937 0.06599 0.06993 0.07314 0.07415 0.10988 0.13681 0.15751 0.15988 0.16000 0.16078 0.16116 0.16429 0.19946 0.21716 0.22348 0.22875 0.24795 0.25008 0.25189 0.25586 0.30347 0.30768 0.32867 0.33496 0.34074 0.34200 0.34439 0.34483 0.34767 0.35722 0.35916 0.36979 0.40517 0.43866 0.45807 0.50160 0.51904 0.54168 0.59177 0.84972 0.92377 RFO step: Lambda=-1.42141387D-05. 1 2 3 0.00251931 0.00001471 0.00000000 0.00001238 0.00000109 0.00000109 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.65253 2.68000 2.84697 2.66044 2.36239 2.38806 2.80286 2.63488 2.08381 2.08511 2.70914 2.05623 2.64031 2.75730 2.05535 2.85609 2.10825 2.08544 2.08542 2.07656 1.86244 1.99746 2.04126 1.91207 2.32985 1.88103 1.89436 1.88951 1.94351 1.95622 1.89752 1.87486 2.19038 2.21793 1.90449 2.04013 2.33856 1.87091 2.23336 2.17892 2.13845 1.92433 2.22038 2.15769 2.12893 1.99640 1.92284 1.92175 1.91457 1.87068 1.91683 1.91677 -3.13425 0.00392 -0.00239 -3.14040 -3.11006 1.06618 -0.99064 -0.00761 3.12634 1.45877 -2.74858 -0.61858 -1.67838 0.39745 2.52745 -0.00393 -3.14042 3.13346 -0.00303 0.00237 -3.14134 3.13876 -0.00495 0.00002 -3.13953 3.13718 -0.00238 -3.13552 -0.01285 0.01077 3.13344 1.03450 -1.02517 -3.13655 -2.11519 2.10833 -0.00305 -0.00052 -0.00032 -0.00089 -0.00064 0.00039 0.00030 0.00025 0.00064 0.00011 0.00016 0.00048 0.00006 0.00052 0.00021 0.00003 0.00029 0.00028 0.00007 0.00000 0.00020 0.00041 0.00023 0.00023 -0.00004 -0.00019 0.00001 0.00008 0.00003 -0.00012 -0.00002 0.00002 -0.00017 0.00020 -0.00004 -0.00003 0.00020 -0.00017 -0.00017 -0.00002 0.00019 0.00003 -0.00001 -0.00002 -0.00010 0.00015 -0.00003 0.00013 -0.00013 -0.00016 0.00007 0.00000 0.00009 -0.00001 0.00000 -0.00008 -0.00006 0.00007 0.00016 0.00008 -0.00017 0.00019 -0.00003 0.00001 -0.00007 -0.00005 -0.00001 -0.00008 0.00008 0.00003 0.00009 0.00005 -0.00012 -0.00002 -0.00008 0.00003 0.00012 0.00003 0.00010 0.00000 -0.00072 0.00063 -0.00069 0.00066 -0.00015 -0.00024 -0.00017 0.00022 0.00013 0.00020 0.00017 0.00007 -0.00184 -0.00007 0.00060 0.00016 0.00001 0.00051 0.00018 0.00016 -0.00047 0.00005 0.00023 0.00038 0.00003 -0.00012 -0.00014 0.00005 0.00002 -0.00006 -0.00001 0.00080 0.00018 -0.00015 -0.00005 0.00055 0.00067 0.00081 0.00001 -0.00080 -0.00114 0.00008 -0.00008 0.00001 -0.00001 0.00065 -0.00065 0.00009 0.00007 -0.00016 -0.00057 0.00058 0.00001 -0.00082 0.00039 0.00051 0.00003 -0.00038 0.00005 -0.00046 0.00036 0.00040 0.00062 -0.00210 -0.00028 0.00053 -0.00495 -0.00566 -0.00512 -0.00339 0.00335 0.00837 0.00953 0.00749 0.01191 0.01307 0.01103 0.00362 0.00159 0.00027 -0.00176 -0.00372 -0.00163 -0.00165 0.00044 0.00246 0.00045 0.00146 -0.00055 -0.00790 0.00692 -0.00684 0.00799 -0.00439 -0.00361 -0.00390 0.00275 0.00352 0.00324 -0.00140 -0.00110 0.00000 -0.00112 -0.00076 -0.00012 0.00085 -0.00025 -0.00004 0.00003 0.00143 -0.00007 0.00019 -0.00053 -0.00005 0.00072 0.00061 -0.00006 -0.00009 0.00035 0.00088 0.00007 0.00030 0.00010 -0.00038 -0.00033 -0.00018 -0.00038 -0.00074 0.00029 0.00130 -0.00041 0.00070 -0.00030 -0.00018 0.00008 0.00011 -0.00040 -0.00041 0.00080 0.00104 -0.00067 -0.00037 0.00119 -0.00041 -0.00071 0.00033 0.00034 -0.00076 0.00144 -0.00068 -0.00063 -0.00094 0.00329 -0.00084 -0.00166 0.00877 0.00995 0.00871 -0.00030 0.00086 -0.01006 -0.01092 -0.00956 -0.01555 -0.01641 -0.01505 -0.00442 -0.00196 0.00077 0.00323 0.00382 0.00222 0.00131 -0.00029 -0.00183 -0.00030 -0.00081 0.00072 -0.00234 0.00210 -0.00342 0.00102 0.00090 -0.00128 -0.00023 0.00214 -0.00005 0.00101 -0.00123 -0.00104 -0.00184 -0.00119 -0.00016 0.00004 0.00086 0.00026 0.00014 0.00019 0.00097 -0.00002 0.00042 -0.00015 -0.00002 0.00060 0.00047 -0.00001 -0.00006 0.00030 0.00087 0.00086 0.00048 -0.00005 -0.00043 0.00022 0.00049 0.00044 -0.00073 -0.00051 0.00016 -0.00033 0.00062 -0.00029 -0.00019 0.00073 -0.00054 -0.00030 -0.00033 0.00064 0.00047 -0.00009 -0.00036 0.00037 -0.00002 -0.00019 0.00036 -0.00003 -0.00072 0.00098 -0.00033 -0.00023 -0.00032 0.00119 -0.00112 -0.00113 0.00382 0.00429 0.00359 -0.00369 0.00422 -0.00169 -0.00138 -0.00207 -0.00364 -0.00333 -0.00402 -0.00081 -0.00037 0.00104 0.00147 0.00010 0.00059 -0.00034 0.00016 0.00063 0.00016 0.00065 0.00017 -0.01024 0.00902 -0.01026 0.00901 -0.00349 -0.00490 -0.00413 0.00488 0.00347 0.00424 2.65130 2.67896 2.84513 2.65925 2.36224 2.38810 2.80372 2.63514 2.08395 2.08530 2.71010 2.05621 2.64073 2.75715 2.05533 2.85669 2.10872 2.08543 2.08535 2.07686 1.86331 1.99832 2.04174 1.91202 2.32942 1.88125 1.89485 1.88995 1.94278 1.95571 1.89768 1.87453 2.19100 2.21764 1.90430 2.04086 2.33802 1.87060 2.23303 2.17956 2.13893 1.92424 2.22002 2.15806 2.12892 1.99621 1.92320 1.92172 1.91385 1.87166 1.91650 1.91654 -3.13457 0.00510 -0.00351 -3.14153 -3.10624 1.07046 -0.98705 -0.01130 3.13056 1.45708 -2.74997 -0.62065 -1.68202 0.39412 2.52343 -0.00473 -3.14079 3.13450 -0.00156 0.00247 -3.14074 3.13843 -0.00479 0.00066 -3.13937 3.13783 -0.00220 3.13742 -0.00383 0.00051 -3.14074 1.03101 -1.03007 -3.14067 -2.11031 2.11180 0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000892 0.000259 0.009900 0.002520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.147027e-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 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 10 11 12 12 12 5 8 6 10 10 11 6 7 13 14 9 15 9 11 16 12 17 18 19 20 1.4037 1.4182 1.5066 1.4078 1.2501 1.2637 1.4832 1.3943 1.1027 1.1034 1.4336 1.0881 1.3972 1.4591 1.0876 1.5114 1.1156 1.1036 1.1036 1.0989 -DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002 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 5 6 1 1 6 2 2 2 5 5 13 5 5 9 1 1 9 7 7 8 2 2 3 4 4 8 10 10 10 18 18 19 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 10 6 7 7 5 13 14 13 14 14 9 15 15 9 11 11 8 16 16 3 12 12 8 17 17 18 19 20 19 20 20 106.71 114.446 116.9558 109.5535 133.4903 107.775 108.5386 108.2609 111.3547 112.0832 108.7199 107.4217 125.4995 127.0781 109.1192 116.8908 133.9896 107.1951 127.9619 124.8428 122.5243 110.2558 127.2182 123.6265 121.979 114.3853 110.1707 110.108 109.6967 107.1822 109.8263 109.823 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 8 5 5 10 10 10 6 6 1 1 1 7 7 7 1 1 6 6 5 5 15 15 1 1 11 11 1 1 9 9 2 2 2 3 3 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 5 5 8 8 6 6 6 10 10 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 6 7 9 11 5 13 14 3 12 2 13 14 2 13 14 9 15 9 15 8 16 8 16 7 16 7 16 4 17 4 17 18 19 20 18 19 -179.5795 0.2245 -0.1368 -179.9318 -178.1934 61.0874 -56.7594 -0.4359 179.1261 83.5814 -157.4822 -35.4423 -96.164 22.7724 144.8123 -0.225 -179.9329 179.5341 -0.1738 0.136 -179.9854 179.8379 -0.2836 0.0014 -179.8819 179.7472 -0.1361 180.3478 -0.7363 0.617 -180.4671 59.2722 -58.738 -179.7108 -121.1915 120.7983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0006|-DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:12,9,7,11,6,10,8,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.1,10.1/rA:20OOO1O1C3CC3C3C3C3C3CHHHHHHHH/rB:;;;s1;s2s5;s5;s1;s7s8;s2s3;s4s8;s10;s6;s6;s7;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.122784 0.000000 4.916494 2.310167 0.000000 3.565229 6.492119 8.465927 0.000000 1.345409 2.387816 4.198184 4.540592 0.000000 2.402806 1.431187 2.722115 5.911427 1.500488 0.000000 2.247446 3.334581 5.198435 4.398156 1.354638 2.611251 0.000000 1.359082 4.224132 6.174474 2.388543 2.152069 3.551867 2.230715 0.000000 2.247680 4.368340 6.364118 3.082014 2.200579 3.689057 1.415351 1.375448 0.000000 4.347369 1.363495 1.223631 7.788129 3.647475 2.363123 4.603152 5.533712 5.706806 0.000000 2.383630 5.368973 7.273174 1.247028 3.493563 4.773991 3.637986 1.422986 2.551996 6.629760 0.000000 5.308795 2.339150 2.407724 8.502240 4.712303 3.669295 5.541863 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13229 0.85930 0.95905 0.86381 1.05281 1.20055 1.21666 0.17033 0.32442 0.40626 1.13235 0.85929 0.95354 0.86502 1.03871 1.22655 1.18677 0.17630 0.40526 0.36768 1.13250 0.85919 0.97637 0.84408 1.23622 1.05811 1.10055 0.39194 0.36802 0.25942 1.13254 0.85916 0.98026 0.85310 1.06661 1.27082 1.02814 0.21733 0.42961 0.34940 1.17434 0.81392 0.77575 0.29628 0.88900 0.81178 0.86991 -0.14294 0.01485 0.13927 1.17426 0.81418 0.74241 0.65900 0.84760 0.94630 0.85653 0.07398 0.19254 0.10488 1.17427 0.81415 0.75179 0.50658 0.90355 0.93051 0.83748 0.05262 0.19847 0.20131 1.17430 0.81395 0.77728 0.27206 0.79131 0.93954 0.87409 -0.10043 0.04339 0.15988 1.17433 0.81412 0.75867 0.49753 0.93383 0.88672 0.82007 0.13669 0.10449 0.20408 1.17458 0.81406 0.81352 0.18582 0.80909 0.77302 0.88799 0.07018 0.12342 0.06747 1.17450 0.81398 0.78781 0.46398 0.86474 0.91691 0.76191 0.06771 0.18989 0.16776 1.17413 0.81430 0.72881 0.70268 0.93711 0.92585 0.90233 0.20052 0.19635 0.17351 0.51314 0.24138 0.51125 0.23357 0.51196 0.21082 0.50971 0.20025 0.51708 0.29967 0.50756 0.24551 0.50730 0.24270 0.50795 0.24539 2.4574 -1.5727 1.2025 3.1556 -93.7276 -62.4801 -68.9320 7.7019 9.3839 -2.2637 -18.6810 12.5665 6.1146 7.7019 9.3839 -2.2637 79.0690 -6.0334 -3.7035 -0.8361 -11.5714 33.4249 -11.0666 -0.6008 3.0935 8.6323 -3944.7589 -349.1618 -240.9083 186.7134 181.9624 -12.9278 -14.1459 -8.4093 -4.2680 -582.9945 -587.8284 -98.3841 -19.7476 -8.9700 -3.7031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:12,9,7,11,6,10,8,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.1,10.1/rA:20OOO1O1C3CC3C3C3C3C3CHHHHHHHH/rB:;;;s1;s2s5;s5;s1;s7s8;s2s3;s4s8;s10;s6;s6;s7;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.142548 0.000000 4.934628 2.331815 0.000000 3.634668 6.563838 8.550919 0.000000 1.403658 2.415351 4.178836 4.665729 0.000000 2.461228 1.506551 2.722033 6.029151 1.483209 0.000000 2.285706 3.437879 5.253835 4.463171 1.394320 2.643985 0.000000 1.418196 4.302042 6.252319 2.401690 2.264128 3.654235 2.278528 0.000000 2.293782 4.455320 6.427468 3.129673 2.279546 3.750043 1.433613 1.397192 0.000000 4.403598 1.407843 1.250123 7.898351 3.703727 2.450958 4.743632 5.652531 5.835784 0.000000 2.451958 5.439607 7.354301 1.263704 3.627500 4.898878 3.726501 1.459101 2.629241 6.734924 0.000000 5.360681 2.395750 2.476430 8.594183 4.802902 3.782341 5.734819 6.507567 6.715755 1.511379 7.480370 0.000000 3.368927 2.131206 2.691226 6.788606 2.146393 1.102705 2.872735 4.392658 4.190568 2.718901 5.731993 4.110878 0.000000 2.636123 2.128128 2.634051 6.230414 2.155904 1.103393 3.453313 3.979296 4.361902 2.682729 5.027300 4.077624 1.792881 0.000000 3.332806 3.780762 5.396180 5.390180 2.211368 3.052905 1.088110 3.334064 2.262786 4.951819 4.760459 5.928123 2.896609 3.983011 0.000000 3.339221 5.452404 7.446749 3.091794 3.337343 4.785912 2.270803 2.207160 1.087647 6.835390 3.036049 7.656266 5.127268 5.429498 2.758714 0.000000 2.573244 5.438644 7.197605 2.082047 3.942737 4.980706 4.390678 2.172048 3.526820 6.614030 1.115638 7.320669 5.924677 4.900346 5.470549 4.088699 0.000000 5.616346 2.660924 3.185036 8.672022 4.928130 4.087917 5.624819 6.603334 6.623268 2.156938 7.645645 1.103568 4.301715 4.633256 5.680394 7.469804 7.625927 0.000000 5.174545 2.655845 3.182379 8.190967 4.899567 4.074857 5.900356 6.290182 6.683857 2.156133 7.086125 1.103555 4.650552 4.269178 6.263718 7.627003 6.820455 1.776296 0.000000 6.324805 3.340738 2.638173 9.631416 5.750530 4.589938 6.714461 7.528965 7.748886 2.147393 8.491244 1.098868 4.792307 4.746894 6.854933 8.703093 8.275099 1.802215 1.802168 0.000000 2.5549522 0.3598935 0.3429400 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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 20376 LenC2= 3547 LenP2D= 12264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.91D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 132 132 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -609.511571594515 -609.365549318511 0.146022276004 -609.688902463441 -0.323353144929 -609.710116457638 -0.021213994198 -609.750802507405 -0.040686049767 -609.757582331024 -0.006779823619 -609.758232030039 -0.000649699015 -609.758256740986 -0.000024710947 -609.758259666568 -0.000002925582 -609.758235055041 0.000024611527 -609.758234897271 0.000000157769 -609.758235178670 -0.000000281398 -609.758235201733 -0.000000023064 -609.758235216992 -0.000000015259 -609.758235218000 -0.000000001008 -609.758235218020 -0.000000000019 -609.758235218034 -0.000000000015 -609.758235218042 -0.000000000008 -609.758235218 18 6.080547231853e+02 -2.736870031027e+03 8.642832259013e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.66801042e-01 -6.18738482e-01 4.73117903e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.005491637 0.027873283 -0.016472118 -0.008981909 0.007333773 0.019593921 0.008500617 -0.016797504 -0.039306659 -0.023438501 -0.009771092 0.011966911 0.073125641 -0.002908217 -0.018848911 -0.026763546 -0.017167562 -0.014237343 -0.009206143 -0.024448742 0.015071495 -0.037818184 0.001515080 0.010563651 -0.011655353 -0.015571159 0.011934622 0.017639554 0.019600620 0.032024280 -0.001863653 0.023534853 -0.012406089 0.007919053 0.002053819 0.000668123 0.002933698 -0.004300677 -0.003076874 0.001073448 0.001191748 -0.005852185 0.002706690 -0.003328892 0.001054848 -0.004635896 0.000103021 0.001207170 0.007931483 0.006220520 -0.005501737 -0.002942371 0.000089407 0.007673013 -0.003983883 0.004551663 0.005468594 0.003967616 0.000226058 -0.001524712 0.073125641 0.016873551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -609.774655285455 -609.775272388410 -0.000617102955 -609.775214162189 0.000058226221 -609.775280941997 -0.000066779808 -609.775282796124 -0.000001854127 -609.775294153642 -0.000011357518 -609.775294059365 0.000000094277 -609.775294248196 -0.000000188831 -609.775294273863 -0.000000025667 -609.775294289387 -0.000000015524 -609.775294290389 -0.000000001002 -609.775294290401 -0.000000000012 -609.775294290412 -0.000000000011 -609.775294290 13 6.070801055362e+02 -2.710310314545e+03 8.518061793987e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 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 -18.858503 -18.819358 -18.774855 -18.770320 -10.043077 -9.998601 -9.996593 -9.986352 -9.984015 -9.942841 -9.941564 -9.918585 -1.048482 -1.018820 -0.958714 -0.942326 -0.765348 -0.751272 -0.703763 -0.664238 -0.597968 -0.558557 -0.529620 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22.607670 22.697469 41.475530 41.481252 41.504181 41.509973 29.115602 29.116086 29.117209 29.117798 15.958286 15.955913 15.955393 15.957843 15.954653 15.954922 15.954668 15.954863 2.474717 2.488429 2.670061 2.815661 1.820498 1.737143 1.623859 1.667989 1.633038 1.911223 1.810883 1.506203 1.341775 1.435357 1.367557 1.797960 1.551027 1.454521 1.628002 1.486266 1.514837 1.815292 1.805538 2.192429 1.786352 1.589907 2.280265 1.613195 2.309225 2.036387 1.957201 2.304023 2.002889 2.261517 1.873402 1.892686 2.078160 1.991803 1.537350 1.596569 1.368103 1.467976 1.462620 1.203765 1.607933 1.582381 1.557014 1.096336 1.799980 1.461370 1.531628 1.396596 1.270384 1.485041 1.558958 1.430985 1.200755 1.570437 1.715200 1.609782 2.034070 1.513786 1.395210 1.627131 1.893131 2.147446 1.639338 2.046790 2.126696 1.854296 2.275994 2.158090 1.722309 2.325478 2.507029 2.937819 2.626681 2.087629 2.575843 2.761505 2.724609 2.300166 2.632693 2.490270 2.448781 2.637233 2.540029 2.624118 2.636688 2.655718 2.781274 2.898809 2.709184 2.931644 2.818175 2.889616 2.912354 2.884813 2.547308 2.750851 2.634585 2.710880 2.751830 2.707586 2.892322 2.994995 2.837170 2.881010 5.120767 5.029299 5.123251 5.375312 57.406561 57.405822 57.410871 57.404311 57.390864 57.387075 57.385892 57.386346 105.844915 105.848829 105.846002 105.845600 6.070801055362D+02 PT536.600S 2017-05-30T23:26:00.000+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 O O O O C C C C C C C C H H H H H H H H -0.185486 -0.211473 -0.226381 -0.186977 0.357832 -0.411674 -0.370740 0.254635 -0.330539 0.280838 -0.209188 -0.755594 0.245477 0.255179 0.277221 0.290038 0.183247 0.246932 0.249997 0.246657 0.00000 -9.99860 -9.99659 -9.98635 -9.98402 -9.94284 -9.94156 -9.91859 -1.04848 -1.01882 -0.95871 -0.94233 -0.76535 -0.75127 -0.70376 -0.66424 -0.59797 -0.55856 -0.52962 -0.52419 -0.48154 -0.45657 -0.44806 -0.43557 -0.42383 -0.41259 -0.40010 -0.39303 -0.38211 -0.37201 -0.37072 -0.35067 -0.34929 -0.33864 -0.32476 -0.28189 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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 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 -18.85850 -18.81936 -18.77486 -18.77032 -10.04308 -9.99860 -9.99659 -9.98635 -9.98402 -9.94284 -9.94156 -9.91859 -1.04848 -1.01882 -0.95871 -0.94233 -0.76535 -0.75127 -0.70376 -0.66424 -0.59797 -0.55856 -0.52962 -0.52419 -0.48154 -0.45657 -0.44806 -0.43557 -0.42383 -0.41259 -0.40010 -0.39303 -0.38211 -0.37201 -0.37072 -0.35067 -0.34929 -0.33864 -0.32476 -0.28189 -0.27184 -0.24721 -0.23256 -0.21665 -0.11789 -0.05822 -0.04507 0.02299 0.05113 0.06057 0.07575 0.09309 0.10370 0.11198 0.11918 0.12503 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-0.09505 -0.18861 -0.40191 -0.30706 -0.06490 -0.21046 0.04163 -0.00049 0.04366 -0.02744 -0.06551 -0.00650 0.00255 0.01401 -0.11147 -0.06322 -0.00004 0.00238 -0.00696 -0.03544 0.00319 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13241 0.85924 0.96021 0.89619 1.02740 1.17978 1.20676 0.21304 0.34155 0.42588 1.13249 0.85919 0.95889 0.89562 1.02316 1.20645 1.16397 0.21471 0.41429 0.38616 1.13255 0.85915 0.97782 0.85901 1.24614 1.05951 1.06778 0.41053 0.36939 0.26333 1.13258 0.85912 0.98244 0.86110 1.05919 1.28539 1.00541 0.22475 0.43698 0.34763 1.17445 0.81397 0.77614 0.32837 0.88261 0.78300 0.85512 -0.13692 0.00393 0.15201 1.17435 0.81416 0.74219 0.68354 0.84068 0.92724 0.84738 0.07474 0.18686 0.11358 1.17435 0.81418 0.75382 0.52174 0.88815 0.92667 0.81766 0.04980 0.19814 0.21551 1.17447 0.81397 0.77878 0.33085 0.75662 0.92684 0.85148 -0.08825 0.01911 0.17354 1.17438 0.81416 0.75923 0.50663 0.92670 0.88212 0.80779 0.13810 0.08506 0.20896 1.17471 0.81405 0.81581 0.22036 0.79002 0.76605 0.86319 0.06603 0.12419 0.06364 1.17457 0.81402 0.78856 0.48987 0.85024 0.91675 0.74109 0.06495 0.18213 0.16506 1.17416 0.81433 0.72740 0.71559 0.93420 0.91632 0.89690 0.20218 0.19178 0.17083 0.50815 0.24153 0.50588 0.23452 0.50952 0.22166 0.50666 0.20899 0.50934 0.30222 0.50256 0.24690 0.50229 0.24401 0.50500 0.24661 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C H H H H H H H H -0.242453 -0.254926 -0.245217 -0.194599 0.367320 -0.404731 -0.360031 0.262592 -0.303137 0.301962 -0.187240 -0.743705 0.250322 0.259604 0.268816 0.284350 0.188445 0.250537 0.253697 0.248395 0.00000 9.92310669e-01 -5.78795820e-01 4.56123022e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5222 -1.4712 1.1593 3.1416 -91.4868 -61.8645 -69.1702 8.7195 9.9403 -1.9140 -17.3130 12.3094 5.0036 8.7195 9.9403 -1.9140 85.2889 -5.5627 -4.3023 -0.3429 -7.7751 33.6041 -7.7802 0.9733 2.6404 10.8207 -3997.3227 -385.5973 -234.6709 221.9128 206.1835 -11.1731 -24.3342 -1.3106 -12.0180 -601.6457 -599.2613 -106.7842 -23.7773 -5.4205 -1.2121 0 -609.7752943 9.949E-9 5.081E-4 -12.8717876,9.1517032,3.7200844,6.4827289,7.3903721,-1.4230143 C01 [X(C8H8O4)] 0.9923107 -0.5787958 0.456123 @ -0.000133355 -0.000844075 0.000337070 0.000291639 -0.000752570 -0.000659953 0.000269954 -0.000446752 -0.000151557 -0.000439001 -0.000419721 -0.000481933 -0.000162954 0.001240969 -0.000438469 0.000719637 0.000481898 0.000742646 0.000367987 -0.000633023 0.000241714 0.000505436 0.000482212 -0.000831126 -0.000728191 -0.000295311 0.000040381 -0.001120168 0.000920818 -0.000268104 0.000376445 0.000826066 0.001776773 -0.000074585 -0.000089959 0.000576068 -0.000081309 -0.000164228 0.000036089 0.000018402 -0.000004830 -0.000192385 -0.000067856 -0.000046537 0.000121715 0.000033201 -0.000103409 0.000026148 -0.000000153 -0.000071658 -0.000724245 0.000071871 -0.000034690 0.000066423 -0.000035222 -0.000001330 -0.000102033 0.000188222 -0.000043868 -0.000115223 160.08319999999998 AuxInfo=1/0/N:12,9,7,11,6,10,8,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.1,10.1/rA:20OOO1O1C3CC3C3C3C3C3CHHHHHHHH/rB:;;;s1;s2s5;s5;s1;s7s8;s2s3;s4s8;s10;s6;s6;s7;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000066349 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:12,9,7,11,6,10,8,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.1,10.1/rA:20OOO1O1C3CC3C3C3C3C3CHHHHHHHH/rB:;;;s1;s2s5;s5;s1;s7s8;s2s3;s4s8;s10;s6;s6;s7;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12598.inp" -scrdir="/scratch/" chk=000066349-Freq.chk nprocshared=8 mem=31GB #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 000066349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001769 0.000511 0.122005 0.038462 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.654683e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 641.6487528836 136 320 136 44 44 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:12,9,7,11,6,10,8,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.1,10.1/rA:20OOO1O1C3CC3C3C3C3C3CHHHHHHHH/rB:;;;s1;s2s5;s5;s1;s7s8;s2s3;s4s8;s10;s6;s6;s7;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.142548 0.000000 4.934628 2.331815 0.000000 3.634668 6.563838 8.550919 0.000000 1.403658 2.415351 4.178836 4.665729 0.000000 2.461228 1.506550 2.722033 6.029151 1.483209 0.000000 2.285705 3.437878 5.253834 4.463171 1.394320 2.643984 0.000000 1.418195 4.302042 6.252318 2.401691 2.264127 3.654235 2.278528 0.000000 2.293782 4.455320 6.427468 3.129673 2.279546 3.750043 1.433614 1.397192 0.000000 4.403599 1.407844 1.250123 7.898352 3.703728 2.450958 4.743632 5.652531 5.835784 0.000000 2.451958 5.439607 7.354301 1.263705 3.627500 4.898878 3.726501 1.459102 2.629241 6.734925 0.000000 5.360681 2.395749 2.476430 8.594182 4.802901 3.782340 5.734818 6.507566 6.715754 1.511379 7.480370 0.000000 3.368927 2.131206 2.691226 6.788606 2.146393 1.102705 2.872735 4.392658 4.190568 2.718902 5.731993 4.110878 0.000000 2.636123 2.128129 2.634051 6.230414 2.155904 1.103394 3.453313 3.979296 4.361902 2.682729 5.027300 4.077624 1.792882 0.000000 3.332806 3.780762 5.396179 5.390180 2.211368 3.052905 1.088111 3.334064 2.262787 4.951819 4.760460 5.928122 2.896608 3.983011 0.000000 3.339220 5.452403 7.446748 3.091793 3.337343 4.785912 2.270803 2.207160 1.087646 6.835390 3.036048 7.656266 5.127268 5.429498 2.758715 0.000000 2.573244 5.438644 7.197605 2.082047 3.942737 4.980706 4.390678 2.172048 3.526820 6.614031 1.115638 7.320669 5.924677 4.900346 5.470550 4.088698 0.000000 5.616347 2.660924 3.185036 8.672022 4.928130 4.087917 5.624819 6.603334 6.623268 2.156938 7.645645 1.103568 4.301716 4.633256 5.680394 7.469804 7.625927 0.000000 5.174545 2.655846 3.182380 8.190968 4.899567 4.074857 5.900356 6.290182 6.683857 2.156134 7.086126 1.103556 4.650553 4.269178 6.263718 7.627003 6.820455 1.776296 0.000000 6.324805 3.340737 2.638173 9.631415 5.750529 4.589937 6.714460 7.528964 7.748885 2.147392 8.491243 1.098868 4.792307 4.746894 6.854932 8.703092 8.275099 1.802215 1.802168 0.000000 C8H8O4 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 0 160.08319999999998 AuxInfo=1/0/N:12,9,7,11,6,10,8,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.1,10.1/rA:20OOO1O1C3CC3C3C3C3C3CHHHHHHHH/rB:;;;s1;s2s5;s5;s1;s7s8;s2s3;s4s8;s10;s6;s6;s7;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 2.5549528 0.3598935 0.3429400 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= 20376 LenC2= 3547 LenP2D= 12264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.91D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -609.533244675463 -609.331890835925 0.201353839538 -609.697733812239 -0.365842976314 -609.718601268998 -0.020867456758 -609.761048121753 -0.042446852755 -609.773806399143 -0.012758277390 -609.775255971051 -0.001449571908 -609.775314463381 -0.000058492329 -609.775331056015 -0.000016592634 -609.775333990919 -0.000002934904 -609.775281145933 0.000052844986 -609.775281028666 0.000000117267 -609.775281264763 -0.000000236097 -609.775281268795 -0.000000004032 -609.775281288852 -0.000000020057 -609.775281289571 -0.000000000719 -609.775281289613 -0.000000000042 -609.775281289619 -0.000000000006 -609.775281289622 -0.000000000004 -609.775281290 19 6.070802112720e+02 -2.710310592695e+03 8.518063472503e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760400. IVT= 76206 IEndB= 76206 NGot= 4160749568 MDV= 4117274777 LenX= 4117274777 LenY= 4117255840 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749228 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 4.14D+02 1.59D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 1.98D+02 3.64D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 7.60D-01 8.43D-02. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 8.12D-04 3.02D-03. 48 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 7.99D-08 3.80D-05. 4 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 6.08D-12 4.56D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 1.22D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 294 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.299 -12.264 87.269 7.251 7.030 68.872 301.480 -49.020 166.845 34.953 20.364 127.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT403.900S 2017-05-30T23:26:53.000+02:00 -18.85850 -18.81935 -18.77485 -18.77032 -10.04308 -9.99860 -9.99659 -9.98635 -9.98401 -9.94283 -9.94156 -9.91858 -1.04848 -1.01882 -0.95872 -0.94232 -0.76535 -0.75127 -0.70376 -0.66424 -0.59797 -0.55856 -0.52962 -0.52419 -0.48154 -0.45657 -0.44806 -0.43556 -0.42383 -0.41259 -0.40010 -0.39302 -0.38211 -0.37201 -0.37072 -0.35066 -0.34929 -0.33864 -0.32476 -0.28189 -0.27183 -0.24720 -0.23256 -0.21665 -0.11789 -0.05822 -0.04506 0.02298 0.05114 0.06058 0.07576 0.09309 0.10370 0.11198 0.11919 0.12503 0.13111 0.14700 0.15719 0.16096 0.16814 0.17832 0.19064 0.20214 0.22794 0.24172 0.24620 0.25438 0.25764 0.26501 0.27625 0.27892 0.29805 0.31038 0.31445 0.34153 0.34747 0.35886 0.36587 0.36895 0.39070 0.39775 0.41442 0.43612 0.45082 0.46161 0.48028 0.50423 0.50836 0.56839 0.58717 0.59312 0.64514 0.64919 0.67219 0.69020 0.69903 0.72322 0.74126 0.76183 0.77834 0.82311 0.83308 0.84167 0.84989 0.87125 0.87902 0.90903 0.94512 0.94956 1.03285 1.04393 1.08393 1.08836 1.13676 1.14809 1.17606 1.25033 1.30912 1.34193 1.61330 1.62333 1.68493 1.70818 22.30357 22.35145 22.38731 22.50903 22.55853 22.59186 22.60767 22.69748 41.47553 41.48126 41.50418 41.50997 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 O O O O C C C C C C C C H H H H H H H H -0.242465 -0.254927 -0.245212 -0.194606 0.367400 -0.404806 -0.360107 0.262653 -0.303174 0.301963 -0.187248 -0.743716 0.250342 0.259629 0.268839 0.284362 0.188453 0.250536 0.253694 0.248390 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.242465 -0.254927 -0.245212 -0.194606 0.367400 0.105166 -0.091268 0.262653 -0.018812 0.301963 0.001205 0.008904 0.00000 -9.93758677e-01 5.23433360e-01 5.15865840e-01 1.61298586e+02 -1.22639027e+01 8.72690561e+01 7.25105648e+00 7.02981742e+00 6.88715992e+01 -71.3501 -13.6321 -6.5554 -2.9256 0.0006 0.0007 0.0008 12.1208 34.0236 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 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 -71.1907 11.4362 33.9588 61.2782 137.8516 148.2576 183.2672 203.2685 251.8355 297.3538 317.6263 428.1786 474.6218 564.4431 583.8582 618.7807 647.1957 724.0117 741.7922 817.9673 849.6329 903.5678 905.2906 909.4659 941.1788 966.8143 974.7383 988.9463 1026.4714 1041.7615 1157.5533 1178.8133 1192.4005 1213.6461 1259.0244 1343.6388 1353.6695 1383.5827 1386.5121 1450.4232 1452.3105 1452.7316 1531.9575 1581.9170 1597.6038 1655.7611 2924.3647 3010.7875 3032.1411 3098.2104 3098.5068 3147.4071 3227.0413 3247.0802 1.0338 7.2371 4.8638 5.9348 5.9235 5.9562 3.3514 8.0568 2.7346 3.4467 3.1250 3.7114 6.9965 3.0362 5.7873 3.9663 5.2169 5.2603 4.8281 1.4737 3.5095 2.6919 2.3237 2.4346 5.0931 3.2315 1.7403 1.9399 1.2435 1.6615 2.3002 1.8448 3.2847 1.6585 2.1604 1.5253 2.4530 1.2537 1.5774 1.0925 1.0469 1.0615 8.9027 6.6723 6.5418 9.4817 1.0855 1.0368 1.0580 1.0991 1.1050 1.1010 1.0948 1.1042 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