Gaussian 09 GINC-KIMIK2031 CBGUSER 000078351 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 104.063 0 1 AuxInfo=1/0/N:8,7,4,5,3,6,2,1/E:(3,4)/CRV:6.3,7.1/rA:18OO1CCCC3CCHHHHHHHHHH/rB:;;s3;s3s4;s1s2s3;s1;s7;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16534.inp" -scrdir="/scratch/" chk=000078351.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 000078351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 7 7 7 8 8 8 6 7 6 4 5 6 9 5 10 11 12 13 8 14 15 16 17 18 1.3634 1.4311 1.2236 1.4874 1.4876 1.4986 1.0861 1.5006 1.0835 1.083 1.083 1.0834 1.5138 1.0957 1.0958 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 5 6 3 3 5 5 10 3 3 4 4 12 1 1 2 1 1 1 8 8 14 7 7 7 16 16 17 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 6 9 6 9 9 10 11 10 11 11 12 13 12 13 13 2 3 3 8 14 15 14 15 15 16 17 18 17 18 18 115.4518 118.1821 116.5057 118.2166 116.5007 115.7027 117.8535 119.3297 117.6692 117.7055 114.0934 119.3211 117.8489 117.7145 117.6719 114.0989 126.4104 109.5353 124.0543 109.013 109.4705 109.466 109.7473 109.7438 109.386 110.9535 110.6078 110.6042 108.8519 108.8372 106.8724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 6 6 9 9 6 6 9 9 4 4 5 5 9 9 10 10 11 11 1 1 1 14 14 14 15 15 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 8 8 8 8 8 8 8 8 8 2 3 8 14 15 10 11 10 11 12 13 12 13 1 2 1 2 1 2 12 13 12 13 16 17 18 16 17 18 16 17 18 -0.0059 179.9722 179.9992 -59.9433 59.9487 144.2851 -1.4566 -0.5032 -146.2449 1.39 -144.3399 146.2263 0.4964 -145.095 34.8837 145.0799 -34.9414 -0.0304 179.9483 -142.7649 0.0107 -0.018 142.7575 179.9933 -59.0992 59.1069 60.1068 -178.9858 -60.7796 -60.1279 60.7796 178.9857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2262 LenP2D= 8208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.95D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00583 0.00785 0.01280 0.02135 0.02175 0.02549 0.03230 0.03618 0.03834 0.03903 0.04546 0.04885 0.05491 0.05659 0.05809 0.09115 0.10651 0.10797 0.11119 0.13573 0.14835 0.15985 0.16000 0.16219 0.16560 0.17298 0.21546 0.22802 0.24345 0.25830 0.26700 0.29846 0.29918 0.31093 0.33742 0.34091 0.34157 0.34241 0.34500 0.34716 0.35296 0.35578 0.35604 0.35632 0.35778 0.37763 0.51137 0.85797 RFO step: Lambda=-6.08999077D-08. 1 2 0.00012334 0.00000001 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.64429 2.82608 2.37520 2.92778 2.92779 2.80969 2.06258 2.87146 2.06572 2.06586 2.06586 2.06572 2.88215 2.08842 2.08842 2.08876 2.08525 2.08525 2.02103 2.04801 2.06461 2.04801 2.06461 2.01145 2.03786 2.02495 2.07822 2.04927 2.01891 2.02496 2.03786 2.04927 2.07822 2.01891 2.14874 1.93454 2.19991 1.86313 1.89092 1.89092 1.96553 1.96553 1.88525 1.91683 1.93623 1.93623 1.89117 1.89116 1.89098 0.00005 3.14153 3.14151 -1.02066 1.02050 2.49871 0.02335 -0.03995 -2.51531 -0.02334 -2.49870 2.51530 0.03994 -2.55677 0.58471 2.55676 -0.58495 0.00001 3.14148 -2.58075 0.00001 0.00000 2.58076 -3.14157 -1.05135 1.05140 1.06858 -3.12438 -1.02163 -1.06854 1.02168 3.12443 -0.00008 0.00009 0.00003 0.00000 0.00000 0.00004 0.00001 0.00009 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00015 -0.00002 -0.00007 -0.00007 0.00008 0.00002 0.00010 0.00002 0.00002 0.00002 0.00002 0.00004 0.00003 0.00003 0.00001 0.00003 0.00003 0.00007 0.00006 -0.00002 0.00006 -0.00002 -0.00008 0.00002 0.00010 0.00002 0.00005 -0.00010 0.00010 0.00002 0.00005 0.00002 -0.00010 0.00002 -0.00002 -0.00001 0.00000 0.00005 0.00005 -0.00003 -0.00003 -0.00003 -0.00007 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00007 -0.00006 0.00001 0.00002 0.00006 0.00007 -0.00002 -0.00001 0.00003 0.00009 -0.00009 -0.00003 -0.00003 0.00003 0.00008 0.00000 0.00000 -0.00008 0.00000 -0.00001 0.00001 -0.00005 -0.00005 -0.00004 0.00005 0.00004 0.00005 -0.00012 0.00035 0.00003 0.00000 0.00000 0.00008 0.00002 0.00027 0.00004 0.00002 0.00002 0.00004 0.00001 0.00000 0.00000 0.00008 -0.00002 -0.00002 0.00001 -0.00002 0.00007 -0.00002 0.00007 -0.00010 0.00005 -0.00002 -0.00006 0.00011 -0.00003 -0.00002 0.00005 0.00011 -0.00006 -0.00003 0.00000 0.00002 -0.00002 0.00007 -0.00007 -0.00007 0.00004 0.00004 -0.00002 0.00007 -0.00009 -0.00009 0.00002 0.00002 0.00007 -0.00001 0.00001 -0.00002 0.00003 -0.00007 0.00009 0.00009 0.00020 0.00021 -0.00009 -0.00008 -0.00021 -0.00020 0.00006 0.00008 -0.00005 -0.00004 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00003 -0.00018 0.00019 0.00001 -0.00007 -0.00007 0.00016 0.00004 0.00037 0.00006 0.00003 0.00003 0.00006 0.00005 0.00003 0.00003 0.00008 0.00001 0.00001 0.00009 0.00004 0.00005 0.00004 0.00005 -0.00017 0.00007 0.00008 -0.00004 0.00016 -0.00013 0.00008 0.00007 0.00016 -0.00004 -0.00013 0.00002 0.00000 -0.00002 0.00008 -0.00002 -0.00002 0.00001 0.00001 -0.00006 0.00001 -0.00006 -0.00006 0.00003 0.00003 0.00006 -0.00004 0.00004 -0.00002 0.00002 -0.00007 0.00001 0.00003 0.00021 0.00023 -0.00003 -0.00001 -0.00023 -0.00021 0.00009 0.00017 -0.00014 -0.00006 -0.00003 0.00005 0.00005 0.00000 0.00000 -0.00006 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00003 0.00004 0.00002 2.64410 2.82627 2.37521 2.92772 2.92772 2.80985 2.06262 2.87183 2.06578 2.06589 2.06589 2.06578 2.88221 2.08845 2.08845 2.08884 2.08526 2.08526 2.02112 2.04805 2.06467 2.04805 2.06466 2.01128 2.03793 2.02503 2.07818 2.04943 2.01878 2.02503 2.03793 2.04943 2.07818 2.01878 2.14876 1.93454 2.19988 1.86321 1.89090 1.89090 1.96554 1.96554 1.88520 1.91684 1.93617 1.93617 1.89120 1.89120 1.89104 0.00002 3.14157 3.14149 -1.02064 1.02043 2.49872 0.02339 -0.03974 -2.51508 -0.02338 -2.49872 2.51507 0.03973 -2.55667 0.58488 2.55662 -0.58502 -0.00002 3.14153 -2.58069 0.00000 0.00000 2.58070 -3.14157 -1.05135 1.05139 1.06855 -3.12441 -1.02167 -1.06851 1.02171 3.12445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000020 0.000507 0.000123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.064715e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 3 4 4 4 5 5 7 7 7 8 8 8 6 7 6 4 5 6 9 5 10 11 12 13 8 14 15 16 17 18 1.3993 1.4955 1.2569 1.5493 1.5493 1.4868 1.0915 1.5195 1.0931 1.0932 1.0932 1.0931 1.5252 1.1051 1.1051 1.1053 1.1035 1.1035 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 4 4 5 5 6 3 3 5 5 10 3 3 4 4 12 1 1 2 1 1 1 8 8 14 7 7 7 16 16 17 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 6 9 6 9 9 10 11 10 11 11 12 13 12 13 13 2 3 3 8 14 15 14 15 15 16 17 18 17 18 18 115.7965 117.3425 118.2937 117.3423 118.2932 115.2478 116.7609 116.0213 119.0731 117.4144 115.6748 116.0214 116.7606 117.4145 119.0733 115.6749 123.1137 110.841 126.0454 106.7497 108.3418 108.3418 112.6166 112.6166 108.0171 109.8263 110.9377 110.938 108.3558 108.3558 108.3452 -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 7 7 6 6 6 6 6 9 9 6 6 9 9 4 4 5 5 9 9 10 10 11 11 1 1 1 14 14 14 15 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 6 6 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 8 8 8 8 8 8 8 8 2 3 8 14 15 10 11 10 11 12 13 12 13 1 2 1 2 1 2 12 13 12 13 16 17 18 16 17 18 16 17 0.003 179.9963 179.9953 -58.4795 58.4701 143.1657 1.338 -2.289 -144.1167 -1.3375 -143.1652 144.1159 2.2883 -146.4919 33.5012 146.4916 -33.5153 0.0006 179.9937 -147.8659 0.0005 0.0 147.8664 -179.9988 -60.2382 60.2406 61.2253 -179.0141 -58.5353 -61.2228 58.5378 -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 0 104.063 AuxInfo=1/0/N:8,7,4,5,3,6,2,1/E:(3,4)/CRV:6.3,7.1/rA:18OO1CCCC3CCHHHHHHHHHH/rB:;;s3;s3s4;s1s2s3;s1;s7;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.310128 0.000000 2.339016 2.407625 0.000000 3.632170 2.982710 1.487443 0.000000 3.632551 2.983760 1.487605 1.500601 0.000000 1.363409 1.223639 1.498565 2.561956 2.562557 0.000000 1.431103 2.722154 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2S 17 H 1S 2S 18 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13233 0.85930 0.95096 0.87436 0.99512 1.19808 1.26075 0.12226 0.38063 0.45858 1.13247 0.85922 0.97422 0.83508 1.30188 1.07237 1.02948 0.44653 0.19926 0.38060 1.17413 0.81420 0.73889 0.53643 0.84356 0.93753 0.92336 0.02547 0.20321 0.11666 1.17416 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AuxInfo=1/0/N:8,7,4,5,3,6,2,1/E:(3,4)/CRV:6.3,7.1/rA:18OO1CCCC3CCHHHHHHHHHH/rB:;;s3;s3s4;s1s2s3;s1;s7;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.336550 0.000000 2.376777 2.447394 0.000000 3.724964 3.037482 1.549317 0.000000 3.724965 3.037542 1.549321 1.519510 0.000000 1.399296 1.256899 1.486826 2.593671 2.593672 0.000000 1.495497 2.752462 3.759971 4.978002 4.978028 2.452729 0.000000 2.424317 4.243286 4.787527 6.118316 6.118305 3.724502 1.525169 0.000000 2.471089 3.355681 1.091472 2.279203 2.279201 2.187772 3.965701 4.674649 0.000000 4.424172 4.070204 2.262846 1.093131 2.262325 3.490411 5.757881 6.753581 2.559203 0.000000 3.980926 2.746428 2.254232 1.093204 2.243581 2.732975 4.999535 6.275995 3.146759 1.850821 0.000000 3.980929 2.746540 2.254237 2.243581 1.093204 2.732977 4.999579 6.275977 3.146757 3.154016 2.526184 0.000000 4.424168 4.070278 2.262847 2.262326 1.093131 3.490408 5.757915 6.753557 2.559194 2.581873 3.154019 1.850822 0.000000 2.120857 2.692052 4.075734 5.027070 5.290496 2.705383 1.105143 2.200878 4.425730 5.803856 4.830149 5.277204 6.188929 0.000000 2.120858 2.691961 4.075733 5.290422 5.027091 2.705315 1.105143 2.200879 4.425779 6.188866 5.277058 4.830163 5.803927 1.788352 0.000000 3.397625 4.884741 5.773669 7.054128 7.054125 4.586082 2.165971 1.105323 5.742935 7.737700 7.107008 7.107004 7.737689 2.550799 2.550784 0.000000 2.678143 4.667302 4.881676 6.342823 6.124714 4.003944 2.178671 1.103466 4.626347 6.952210 6.658781 6.310197 6.611556 3.114795 2.549904 1.790971 0.000000 2.678167 4.667364 4.881705 6.124792 6.342843 4.004010 2.178675 1.103466 4.626334 6.611636 6.310319 6.658811 6.952187 2.549892 3.114798 1.790970 1.789345 0.000000 5.7305523 0.9728530 0.9018749 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2259 LenP2D= 8160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.31D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -384.345331704178 -384.326073516763 0.019258187415 -384.482484504630 -0.156410987867 -384.438912203980 0.043572300650 -384.538874931229 -0.099962727249 -384.559797492653 -0.020922561424 -384.560082121011 -0.000284628358 -384.560102719756 -0.000020598746 -384.560103139142 -0.000000419385 -384.560208839898 -0.000105700756 -384.560208850815 -0.000000010918 -384.560208885041 -0.000000034226 -384.560208910972 -0.000000025930 -384.560208911976 -0.000000001004 -384.560208912038 -0.000000000062 -384.560208912044 -0.000000000007 -384.560208912 16 3.833313347566e+02 -1.648047945149e+03 5.053638502203e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13738289. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.88434397e-01 -6.40987923e-01 -5.38467365e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000719625 -0.020186085 -0.000002388 0.004512380 0.045942598 0.000024410 0.042695607 -0.013137174 0.000013258 -0.026239656 0.007172172 -0.020914030 -0.026088514 0.007201599 0.020873715 -0.032150887 -0.042584221 -0.000008973 0.029084846 0.012308469 0.000043599 -0.002402605 -0.008731663 -0.000042967 0.005445226 -0.002916705 0.000000618 -0.002055888 -0.005118571 -0.004403327 0.002888324 0.006214774 -0.002744749 0.002865579 0.006181628 0.002733562 -0.002081912 -0.005166894 0.004420252 -0.001680267 0.007231842 -0.003351520 -0.001676283 0.007217788 0.003323527 0.005119644 0.003964271 0.000011867 0.001247097 -0.002800581 0.005861738 0.001236931 -0.002793246 -0.005838593 0.045942598 0.014475404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -384.570357780069 -384.570383410316 -0.000025630247 -384.570381718736 0.000001691580 -384.570383768331 -0.000002049596 -384.570383799992 -0.000000031660 -384.570383817346 -0.000000017354 -384.570383818213 -0.000000000867 -384.570383818225 -0.000000000012 -384.570383818230 -0.000000000005 -384.570383818 9 3.827237807442e+02 -1.634298325672e+03 4.989795808458e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13737111. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 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 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 -18.799174 -18.751193 -10.022258 -9.952890 -9.924584 -9.912560 -9.912454 -9.894126 -0.998463 -0.921349 -0.793037 -0.702577 -0.615308 -0.551657 -0.545777 -0.494459 -0.472467 -0.431235 -0.430914 -0.398120 -0.372338 -0.370846 -0.349255 -0.342101 -0.329483 -0.317143 -0.298214 -0.274090 -0.261272 -0.249948 -0.222873 -0.041525 0.055388 0.087043 0.089143 0.097782 0.105446 0.110668 0.113875 0.128481 0.163401 0.164241 0.184625 0.189854 0.203637 0.207026 0.219826 0.230963 0.242339 0.261876 0.271530 0.273250 0.280751 0.283530 0.290852 0.292362 0.305377 0.348277 0.349333 0.379768 0.403098 0.405794 0.417925 0.441643 0.467416 0.501817 0.507792 0.508391 0.587695 0.720201 0.721122 0.781198 0.829723 0.847580 0.873360 0.912704 0.916305 0.932157 0.954317 1.021201 1.059456 1.065931 1.081098 1.084469 1.114127 1.121912 1.156185 1.230941 1.256110 1.322868 1.654292 1.739496 22.343210 22.489862 22.524968 22.601049 22.615611 22.629221 41.508787 41.556020 29.115785 29.117321 15.957665 15.959814 15.956245 15.958500 15.956879 15.956615 2.479207 2.800194 1.500934 1.535982 1.617236 1.543063 1.334399 1.681244 1.119073 1.217191 1.114283 2.135641 1.355339 1.403489 1.212230 1.472558 1.083230 1.182128 2.047485 1.389527 1.478532 2.266813 2.413288 2.248546 2.100072 1.179698 1.197017 1.165358 1.172157 1.379212 1.127329 1.452096 0.963874 1.099646 1.405511 1.181055 1.529402 1.788247 1.022237 1.443896 1.613718 1.039336 1.488991 1.555754 1.508483 0.780261 1.614375 1.138307 1.486691 1.286845 1.974191 2.649342 2.577896 2.234118 2.361873 1.852796 2.196064 2.832449 1.480703 2.293585 2.213953 2.673956 2.494854 2.511905 2.763002 2.923310 2.974162 2.921895 3.007264 2.637012 3.080052 2.822958 2.870499 2.463785 2.627350 2.610488 2.621814 2.740505 2.482291 2.802129 2.737548 2.749304 5.059979 5.386405 57.415480 57.406255 57.408491 57.378366 57.382137 57.382317 105.850616 105.841147 3.827237807442D+02 PT362.200S 2017-06-13T11:22:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.232375 -0.231105 -0.313434 -0.491402 -0.491407 0.261761 -0.233138 -0.682553 0.272691 0.246757 0.263725 0.263642 0.246803 0.223716 0.223698 0.214962 0.228842 0.228816 0.00000 -9.91256 -9.91245 -9.89413 -0.99846 -0.92135 -0.79304 -0.70258 -0.61531 -0.55166 -0.54578 -0.49446 -0.47247 -0.43124 -0.43091 -0.39812 -0.37234 -0.37085 -0.34926 -0.34210 -0.32948 -0.31714 -0.29821 -0.27409 -0.26127 -0.24995 -0.22287 -0.04152 0.05539 0.08704 0.08914 0.09778 0.10545 0.11067 0.11387 0.12848 0.16340 0.16424 0.18463 0.18985 0.20364 0.20703 0.21983 0.23096 0.24234 0.26188 0.27153 0.27325 0.28075 0.28353 0.29085 0.29236 0.30538 0.34828 0.34933 0.37977 0.40310 0.40579 0.41792 0.44164 0.46742 0.50182 0.50779 0.50839 0.58770 0.72020 0.72112 0.78120 0.82972 0.84758 0.87336 0.91270 0.91631 0.93216 0.95432 1.02120 1.05946 1.06593 1.08110 1.08447 1.11413 1.12191 1.15619 1.23094 1.25611 1.32287 1.65429 1.73950 22.34321 22.48986 22.52497 22.60105 22.61561 22.62922 41.50879 41.55602 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 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 -18.79917 -18.75119 -10.02226 -9.95289 -9.92458 -9.91256 -9.91245 -9.89413 -0.99846 -0.92135 -0.79304 -0.70258 -0.61531 -0.55166 -0.54578 -0.49446 -0.47247 -0.43124 -0.43091 -0.39812 -0.37234 -0.37085 -0.34926 -0.34210 -0.32948 -0.31714 -0.29821 -0.27409 -0.26127 -0.24995 -0.22287 -0.04152 0.05539 0.08704 0.08914 0.09778 0.10545 0.11067 0.11387 0.12848 0.16340 0.16424 0.18463 0.18985 0.20364 0.20703 0.21983 0.23096 0.24234 0.26188 0.27153 0.27325 0.28075 0.28353 0.29085 0.29236 0.30538 0.34828 0.34933 0.37977 0.40310 0.40579 0.41792 0.44164 0.46742 0.50182 0.50779 0.50839 0.58770 0.72020 0.72112 0.78120 0.82972 0.84758 0.87336 0.91270 0.91631 0.93216 0.95432 1.02120 1.05946 1.06593 1.08110 1.08447 1.11413 1.12191 1.15619 1.23094 1.25611 1.32287 1.65429 1.73950 22.34321 22.48986 22.52497 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13243 0.85924 0.95381 0.89762 0.97342 1.17918 1.25550 0.15641 0.39455 0.47006 1.13253 0.85918 0.97524 0.85206 1.30091 1.04685 1.03118 0.45914 0.21268 0.39302 1.17421 0.81424 0.73459 0.56549 0.82463 0.92990 0.91143 0.02362 0.20241 0.14342 1.17426 0.81439 0.73886 0.59055 0.85325 0.95258 0.86243 0.15372 0.23275 0.09637 1.17426 0.81439 0.73886 0.59055 0.85325 0.95260 0.86241 0.15372 0.23278 0.09635 1.17466 0.81401 0.81050 0.21009 0.84567 0.86868 0.72201 0.03270 0.06271 0.17214 1.17444 0.81423 0.75037 0.59920 0.72948 0.86754 0.97768 0.02310 0.09124 0.19647 1.17422 0.81437 0.72621 0.68140 0.88449 0.90039 0.93520 0.15196 0.17249 0.23219 0.51255 0.21952 0.51310 0.24076 0.50955 0.22906 0.50955 0.22907 0.51310 0.24076 0.51303 0.25977 0.51303 0.25977 0.50737 0.28203 0.50880 0.26162 0.50880 0.26162 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.272240 -0.262786 -0.323928 -0.469165 -0.469169 0.286831 -0.223762 -0.672920 0.267930 0.246135 0.261391 0.261387 0.246136 0.227201 0.227202 0.210597 0.229581 0.229580 0.00000 1.96952697e-01 -6.52834194e-01 -4.17801431e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5006 -1.6593 -0.0011 1.7332 -39.1792 -51.9999 -47.2601 3.7627 0.0026 -0.0028 6.9672 -5.8535 -1.1137 3.7627 0.0026 -0.0028 10.4262 -4.9527 0.0142 -4.7583 0.2031 0.0022 -3.8064 3.3240 -0.0049 -0.0010 -1393.1034 -219.3202 -122.1721 26.6346 -0.0007 7.0999 -0.0404 -0.0183 -0.0180 -261.1276 -246.1750 -50.7786 -0.0081 -0.0001 -0.7559 0 -384.5703838 5.192E-9 3.546E-5 5.1799663,-4.3519567,-0.8280096,2.7975016,0.0019297,-0.0020471 C01 [X(C6H10O2)] 0.1969527 -0.6528342 -0.0004178 @ -0.000143378 0.000013131 0.000003397 -0.000001093 0.000030167 0.000005955 -0.000089735 0.000001484 0.000005209 0.000031275 0.000007357 -0.000068739 0.000031523 0.000005601 0.000068414 0.000109844 -0.000063884 -0.000014987 0.000067681 0.000014263 0.000000851 0.000005989 -0.000029814 0.000000066 0.000025055 -0.000006902 0.000000226 -0.000016412 -0.000006603 -0.000017356 -0.000005376 0.000002448 -0.000026333 -0.000005414 0.000002431 0.000026121 -0.000017054 -0.000006158 0.000017443 -0.000002341 0.000010506 -0.000005175 -0.000002102 0.000010689 0.000004738 0.000023748 0.000013569 0.000000016 -0.000006099 0.000000862 0.000007654 -0.000006111 0.000000855 -0.000007499 104.063 AuxInfo=1/0/N:8,7,4,5,3,6,2,1/E:(3,4)/CRV:6.3,7.1/rA:18OO1CCCC3CCHHHHHHHHHH/rB:;;s3;s3s4;s1s2s3;s1;s7;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000078351 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:8,7,4,5,3,6,2,1/E:(3,4)/CRV:6.3,7.1/rA:18OO1CCCC3CCHHHHHHHHHH/rB:;;s3;s3s4;s1s2s3;s1;s7;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13133.inp" -scrdir="/scratch/" chk=000078351-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (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| 0.000143 0.000035 0.000703 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.970927e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 368.0245788566 100 232 100 31 31 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,7,4,5,3,6,2,1/E:(3,4)/CRV:6.3,7.1/rA:18OO1CCCC3CCHHHHHHHHHH/rB:;;s3;s3s4;s1s2s3;s1;s7;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.336550 0.000000 2.376777 2.447394 0.000000 3.724963 3.037481 1.549316 0.000000 3.724965 3.037541 1.549321 1.519510 0.000000 1.399296 1.256899 1.486826 2.593670 2.593671 0.000000 1.495498 2.752462 3.759972 4.978002 4.978028 2.452729 0.000000 2.424318 4.243287 4.787528 6.118316 6.118305 3.724502 1.525170 0.000000 2.471088 3.355681 1.091472 2.279203 2.279201 2.187772 3.965701 4.674649 0.000000 4.424171 4.070204 2.262845 1.093131 2.262325 3.490411 5.757882 6.753582 2.559203 0.000000 3.980926 2.746428 2.254231 1.093203 2.243581 2.732975 4.999534 6.275996 3.146760 1.850822 0.000000 3.980928 2.746540 2.254237 2.243582 1.093204 2.732977 4.999579 6.275977 3.146758 3.154016 2.526184 0.000000 4.424168 4.070278 2.262847 2.262327 1.093131 3.490408 5.757915 6.753558 2.559196 2.581873 3.154019 1.850822 0.000000 2.120857 2.692052 4.075734 5.027069 5.290496 2.705384 1.105142 2.200878 4.425730 5.803857 4.830149 5.277204 6.188929 0.000000 2.120858 2.691961 4.075733 5.290422 5.027091 2.705315 1.105143 2.200879 4.425779 6.188866 5.277057 4.830163 5.803927 1.788351 0.000000 3.397626 4.884741 5.773669 7.054128 7.054125 4.586082 2.165971 1.105323 5.742935 7.737701 7.107008 7.107003 7.737690 2.550799 2.550784 0.000000 2.678144 4.667302 4.881677 6.342823 6.124715 4.003944 2.178672 1.103466 4.626347 6.952210 6.658782 6.310197 6.611557 3.114795 2.549904 1.790971 0.000000 2.678168 4.667365 4.881706 6.124793 6.342844 4.004011 2.178675 1.103466 4.626334 6.611637 6.310319 6.658811 6.952188 2.549892 3.114798 1.790971 1.789345 0.000000 C6H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,7,4,5,3,6,2,1/E:(3,4)/CRV:6.3,7.1/rA:18OO1CCCC3CCHHHHHHHHHH/rB:;;s3;s3s4;s1s2s3;s1;s7;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 5.7305534 0.9728530 0.9018749 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= 2346 NPrTT= 11826 LenC2= 2259 LenP2D= 8160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.31D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -384.369211863335 -384.317244253541 0.051967609794 -384.482877437377 -0.165633183837 -384.452352962851 0.030524474527 -384.548251628984 -0.095898666133 -384.569853557202 -0.021601928218 -384.570248988196 -0.000395430995 -384.570287580965 -0.000038592768 -384.570288166606 -0.000000585641 -384.570383203218 -0.000095036613 -384.570383090806 0.000000112413 -384.570383264430 -0.000000173624 -384.570383271981 -0.000000007551 -384.570383272545 -0.000000000564 -384.570383272578 -0.000000000033 -384.570383272587 -0.000000000009 -384.570383273 16 3.827237818447e+02 -1.634298331597e+03 4.989795876227e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13737279. IVT= 49954 IEndB= 49954 NGot= 402653184 MDV= 389849456 LenX= 389849456 LenY= 389839015 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13732030. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.75D-15 1.75D-09 XBig12= 9.32D+01 5.41D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.75D-15 1.75D-09 XBig12= 4.01D+01 1.72D+00. 54 vectors produced by pass 2 Test12= 3.75D-15 1.75D-09 XBig12= 1.19D-01 5.72D-02. 54 vectors produced by pass 3 Test12= 3.75D-15 1.75D-09 XBig12= 7.46D-05 1.40D-03. 27 vectors produced by pass 4 Test12= 3.75D-15 1.75D-09 XBig12= 4.06D-09 9.78D-06. 3 vectors produced by pass 5 Test12= 3.75D-15 1.75D-09 XBig12= 1.41D-13 4.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 246 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.079 0.331 62.950 0.000 0.000 55.846 129.446 -4.540 120.719 -0.001 0.000 87.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT307.900S 2017-06-13T11:24:38.000+02:00 -18.79917 -18.75119 -10.02226 -9.95289 -9.92458 -9.91256 -9.91245 -9.89413 -0.99846 -0.92135 -0.79304 -0.70258 -0.61531 -0.55166 -0.54578 -0.49446 -0.47247 -0.43124 -0.43091 -0.39812 -0.37234 -0.37085 -0.34925 -0.34210 -0.32948 -0.31714 -0.29821 -0.27409 -0.26127 -0.24995 -0.22287 -0.04152 0.05539 0.08704 0.08914 0.09778 0.10545 0.11067 0.11388 0.12848 0.16340 0.16424 0.18463 0.18985 0.20364 0.20703 0.21983 0.23096 0.24234 0.26188 0.27153 0.27325 0.28075 0.28353 0.29085 0.29236 0.30538 0.34828 0.34933 0.37977 0.40310 0.40579 0.41792 0.44164 0.46742 0.50182 0.50779 0.50839 0.58770 0.72020 0.72112 0.78120 0.82972 0.84758 0.87336 0.91270 0.91631 0.93216 0.95432 1.02120 1.05946 1.06593 1.08110 1.08447 1.11413 1.12191 1.15619 1.23094 1.25611 1.32287 1.65429 1.73950 22.34321 22.48986 22.52497 22.60105 22.61561 22.62922 41.50879 41.55602 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.272240 -0.262786 -0.323927 -0.469165 -0.469169 0.286832 -0.223760 -0.672921 0.267929 0.246135 0.261391 0.261387 0.246136 0.227201 0.227202 0.210597 0.229581 0.229580 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.272240 -0.262786 -0.055998 0.038360 0.038354 0.286832 0.230642 -0.003163 0.00000 1.98941516e-01 -6.52229137e-01 -2.76951420e-05 9.50787221e+01 3.30622124e-01 6.29502511e+01 -3.81163436e-04 -7.90427860e-05 5.58464648e+01 -7.4484 0.0007 0.0010 0.0010 6.3166 8.5137 48.7845 72.3799 133.2871 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 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 47.8431 72.2153 133.2832 136.7461 236.6071 256.2795 287.9946 331.1364 410.1033 642.4452 701.3011 779.6928 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