Gaussian 09 GINC-KIMIK2121 CBGUSER 000009223 EM64L-G09RevD.01 16-Apr-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 112.08500000000001 0 1 AuxInfo=1/0/N:7,8,4,6,5,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:15OC3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s1s5;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2142.inp" -scrdir="/scratch/" chk=000009223.chk nprocshared=8 mem=21GB #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 000009223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 4 4 5 5 6 6 7 7 8 9 3 9 3 4 5 6 7 10 9 11 8 12 8 13 14 15 1.3627 1.3587 1.3911 1.4057 1.4199 1.3937 1.4017 1.0858 1.3758 1.0807 1.3982 1.0835 1.3972 1.087 1.0873 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 1 1 2 2 2 7 2 2 9 3 3 8 4 4 8 6 6 7 1 1 5 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 4 5 5 2 6 6 7 10 10 9 11 11 8 12 12 8 13 13 7 14 14 5 15 15 106.8733 118.542 105.7668 135.6912 110.2386 125.6575 124.1039 118.6679 121.1156 120.2165 106.3748 127.5698 126.0554 116.3903 121.9437 121.666 121.0492 119.3999 119.5509 121.2466 119.3372 119.4162 110.7465 115.5736 133.6799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 3 3 4 4 5 5 3 3 5 5 3 3 4 4 1 1 2 2 2 2 10 10 2 2 11 11 3 3 12 12 4 4 13 13 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 9 9 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 2 6 5 15 1 6 1 6 7 10 7 10 9 11 9 11 8 12 8 12 8 13 8 13 1 15 1 15 7 14 7 14 6 14 6 14 0.0057 -179.989 0.0017 -179.9963 179.9903 -0.015 -0.0105 179.9843 -0.0139 -179.9891 179.9871 0.0119 0.0111 -179.9996 -179.9899 -0.0005 -179.9869 -0.0007 0.0192 -179.9946 0.0379 -179.9882 -179.9866 -0.0127 -0.0081 179.9894 -179.9977 -0.0002 0.0055 179.985 -179.9808 -0.0012 -0.0341 179.9863 179.992 0.0125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 100 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2161 LenP2D= 8287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 6.74D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01979 0.02038 0.02063 0.02077 0.02094 0.02120 0.02120 0.02137 0.02147 0.02172 0.02253 0.02370 0.13726 0.16000 0.16000 0.16002 0.16018 0.16164 0.22006 0.22410 0.23008 0.24488 0.25605 0.31788 0.35136 0.35172 0.35315 0.35590 0.35933 0.35990 0.40421 0.41758 0.42746 0.44558 0.45576 0.45872 0.47302 0.50648 0.51947 RFO step: Lambda=-2.51870248D-06. 1 2 0.00073355 0.00000045 0.00000040 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.67166 2.67846 2.69741 2.68047 2.75317 2.64961 2.66579 2.06945 2.60482 2.05652 2.67079 2.06661 2.69357 2.07036 2.06986 2.05419 1.84194 2.07022 1.85280 2.36017 1.91663 2.20030 2.16626 2.06594 2.11021 2.10703 1.86477 2.22023 2.19818 2.02822 2.12331 2.13165 2.11945 2.08775 2.07598 2.11628 2.08276 2.08414 1.94864 2.00787 2.32667 0.00002 -3.14159 -0.00005 3.14157 -3.14158 0.00003 0.00001 -3.14157 -0.00004 3.14158 3.14156 -0.00001 -0.00004 -3.14159 3.14155 0.00000 -3.14158 -0.00001 -0.00001 3.14157 0.00003 -3.14157 -3.14159 0.00000 0.00006 -3.14156 -3.14158 -0.00001 0.00000 3.14158 -3.14158 0.00000 -0.00001 -3.14159 3.14159 0.00001 -0.00037 0.00010 -0.00038 0.00015 -0.00049 0.00001 -0.00005 -0.00003 0.00033 0.00000 0.00006 -0.00010 -0.00008 -0.00006 -0.00006 -0.00012 -0.00030 0.00010 0.00012 -0.00023 0.00031 -0.00034 0.00003 -0.00008 0.00012 -0.00004 -0.00020 -0.00001 0.00021 -0.00009 0.00007 0.00002 -0.00005 -0.00010 0.00014 0.00008 -0.00009 0.00000 0.00007 -0.00032 0.00025 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 0.00077 -0.00109 0.00025 -0.00104 -0.00004 -0.00005 -0.00009 0.00053 0.00002 0.00017 -0.00028 -0.00017 -0.00019 -0.00017 -0.00032 -0.00122 0.00036 0.00041 -0.00077 0.00089 -0.00115 0.00027 -0.00035 0.00063 -0.00027 -0.00058 -0.00044 0.00102 -0.00051 0.00042 0.00009 -0.00013 -0.00062 0.00075 0.00037 -0.00044 0.00008 0.00050 -0.00222 0.00171 -0.00004 -0.00003 0.00010 0.00004 -0.00001 -0.00003 -0.00002 -0.00004 0.00004 0.00000 0.00005 0.00002 0.00008 0.00001 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00004 0.00000 0.00000 -0.00011 -0.00004 -0.00004 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00038 0.00072 -0.00107 0.00026 -0.00105 -0.00003 -0.00005 -0.00008 0.00056 0.00002 0.00017 -0.00028 -0.00016 -0.00019 -0.00017 -0.00032 -0.00121 0.00036 0.00040 -0.00077 0.00089 -0.00115 0.00026 -0.00035 0.00063 -0.00028 -0.00060 -0.00043 0.00103 -0.00051 0.00042 0.00009 -0.00013 -0.00063 0.00076 0.00037 -0.00045 0.00008 0.00051 -0.00219 0.00168 -0.00004 -0.00003 0.00010 0.00004 -0.00001 -0.00003 -0.00002 -0.00004 0.00004 0.00000 0.00006 0.00002 0.00008 0.00001 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00004 0.00000 0.00000 -0.00012 -0.00004 -0.00004 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 2.67128 2.67918 2.69634 2.68073 2.75212 2.64958 2.66574 2.06937 2.60538 2.05653 2.67096 2.06633 2.69342 2.07017 2.06970 2.05387 1.84073 2.07058 1.85321 2.35940 1.91752 2.19915 2.16651 2.06559 2.11085 2.10675 1.86417 2.21980 2.19921 2.02772 2.12373 2.13174 2.11932 2.08713 2.07674 2.11666 2.08231 2.08421 1.94915 2.00568 2.32836 -0.00002 3.14157 0.00005 -3.14158 3.14159 0.00000 -0.00001 3.14158 0.00001 3.14158 -3.14157 0.00001 0.00004 -3.14158 -3.14156 0.00000 3.14159 0.00000 -0.00001 3.14159 -0.00001 3.14158 -3.14159 0.00000 -0.00006 3.14158 3.14157 0.00002 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000493 0.000136 0.003350 0.000734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.355819e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 2 3 4 4 5 5 6 6 7 7 8 9 3 9 3 4 5 6 7 10 9 11 8 12 8 13 14 15 1.4138 1.4174 1.4274 1.4184 1.4569 1.4021 1.4107 1.0951 1.3784 1.0883 1.4133 1.0936 1.4254 1.0956 1.0953 1.087 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 3 3 3 4 1 1 2 2 2 7 2 2 9 3 3 8 4 4 8 6 6 7 1 1 5 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 4 5 5 2 6 6 7 10 10 9 11 11 8 12 12 8 13 13 7 14 14 5 15 15 105.5352 118.6146 106.1578 135.2276 109.8146 126.068 124.1174 118.3697 120.9062 120.7241 106.8435 127.21 125.9466 116.2087 121.6565 122.1348 121.4354 119.6194 118.9451 121.2541 119.3336 119.4122 111.649 115.0424 133.3086 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002 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 9 9 3 3 4 4 5 5 3 3 5 5 3 3 4 4 1 1 2 2 2 2 10 10 2 2 11 11 3 3 12 12 4 4 13 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 9 9 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 2 6 5 15 1 6 1 6 7 10 7 10 9 11 9 11 8 12 8 12 8 13 8 13 1 15 1 15 7 14 7 14 6 14 6 0.0013 180.0004 -0.0029 -180.0016 180.0007 0.0017 0.0006 180.0015 -0.0021 179.9994 -180.0019 -0.0004 -0.0023 -179.9998 -180.0025 0.0 180.0005 -0.0004 -0.0006 179.9985 0.0016 180.0014 -179.9999 -0.0001 0.0033 180.0016 180.0008 -0.0008 0.0 -180.0007 180.0009 0.0001 -0.0006 -179.9998 -180.0003 -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 0 112.08500000000001 AuxInfo=1/0/N:7,8,4,6,5,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:15OC3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s1s5;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.259191 0.000000 1.362738 1.391144 0.000000 3.569311 1.405743 2.404198 0.000000 2.250089 1.419887 2.241609 2.617022 0.000000 2.452279 2.460043 1.393685 2.845395 3.591396 0.000000 4.096457 2.414863 2.742902 1.401732 3.809259 2.435877 0.000000 3.669022 2.796964 2.372651 2.436617 4.178934 1.398167 1.397151 0.000000 1.358661 2.238343 2.185825 3.635305 1.375750 3.538338 4.564366 4.524463 0.000000 4.434198 2.175491 3.399249 1.085841 2.983568 3.931129 2.162386 3.417895 4.226928 0.000000 3.288409 2.248418 3.294839 3.087321 1.080744 4.606946 4.434263 5.038279 2.193377 3.073536 0.000000 2.767711 3.440351 2.171210 3.928840 4.405243 1.083479 3.424242 2.172400 4.055318 5.014598 5.465534 0.000000 5.182893 3.400752 3.829894 2.154643 4.741342 3.413441 1.087030 2.152148 5.602883 2.481843 5.233228 4.315116 0.000000 4.583571 3.884149 3.365698 3.414438 5.263458 2.150972 2.150908 1.087278 5.546412 4.304996 6.123780 2.499799 2.467287 0.000000 2.068770 3.309883 3.181482 4.697314 2.261003 4.468652 5.643493 5.549147 1.080187 5.223810 2.759401 4.831181 6.682978 6.543038 0.000000 3.9614442 1.6577861 1.1687058 -9.90736 -9.90601 -9.90474 -9.90224 -1.05094 -0.79043 -0.73709 -0.69133 -0.66616 -0.58555 -0.55029 -0.53181 -0.47276 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0.000000 2.509744 2.499706 1.402112 2.894384 3.662651 0.000000 4.174496 2.429721 2.772371 1.410677 3.859288 2.473781 0.000000 3.739503 2.828231 2.390345 2.473677 4.246739 1.413322 1.425378 0.000000 1.417379 2.277371 2.254137 3.684131 1.378412 3.619850 4.625714 4.602676 0.000000 4.517000 2.192473 3.450735 1.095106 3.016445 3.989444 2.183529 3.466772 4.265993 0.000000 3.359377 2.285725 3.364356 3.124796 1.088261 4.682026 4.480609 5.106860 2.201252 3.099381 0.000000 2.816402 3.489001 2.184346 3.987911 4.482649 1.093602 3.475204 2.199479 4.145579 5.082995 5.548253 0.000000 5.269764 3.426206 3.867693 2.172103 4.800441 3.453375 1.095589 2.177978 5.672094 2.511677 5.288081 4.367502 0.000000 4.660956 3.923328 3.390754 3.455520 5.339814 2.171169 2.182858 1.095325 5.636425 4.357996 6.199887 2.531781 2.493519 0.000000 2.120130 3.355458 3.255542 4.751126 2.266541 4.560452 5.712159 5.637182 1.087030 5.264826 2.764345 4.935055 6.758793 6.644658 0.000000 3.8007147 1.6067370 1.1293210 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= 102 102 102 102 102 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2157 LenP2D= 8248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 7.42D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -383.018135673549 -383.041103465268 -0.022967791719 -383.109388005434 -0.068284540166 -382.944690845668 0.164697159766 -383.132834926769 -0.188144081101 -383.146926290100 -0.014091363331 -383.147230156980 -0.000303866880 -383.147237940624 -0.000007783645 -383.147238563262 -0.000000622637 -383.147248656443 -0.000010093182 -383.147248720815 -0.000000064372 -383.147248713540 0.000000007275 -383.147248785367 -0.000000071827 -383.147248787067 -0.000000001700 -383.147248787101 -0.000000000034 -383.147248787109 -0.000000000007 -383.147248787 16 3.818891616927e+02 -1.696670776686e+03 5.294794852392e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14787949. IVT= 51220 IEndB= 51220 NGot= 2818572288 MDV= 2804721438 LenX= 2804721438 LenY= 2804710593 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.27449187e-02 3.30538802e-01 1.41388637e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.009186585 -0.045545149 0.000001912 0.014473318 0.018178731 -0.000024749 0.028536662 -0.020070367 -0.000005762 0.005191367 0.007485356 0.000042075 -0.022269224 0.015028458 0.000015147 -0.000683371 -0.005669220 0.000012994 0.000696919 0.018020816 -0.000050533 0.006699854 -0.015885371 0.000030967 -0.024852381 0.024152072 -0.000006575 -0.000241276 0.006409295 -0.000004673 -0.002072240 0.004438491 -0.000000858 -0.001109087 -0.006859264 -0.000005929 0.005026536 0.002677541 0.000003161 0.004533404 -0.003263472 -0.000004897 -0.004743898 0.000902083 -0.000002280 0.045545149 0.012271941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -383.154869080477 -383.154881624575 -0.000012544098 -383.154856067163 0.000025557412 -383.154909023945 -0.000052956782 -383.154910480739 -0.000001456794 -383.154910529437 -0.000000048698 -383.154910535539 -0.000000006102 -383.154910535906 -0.000000000367 -383.154910535944 -0.000000000038 -383.154910535952 -0.000000000008 -383.154910536 10 3.812586031341e+02 -1.682059337938e+03 5.226115760758e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14787281. IVT= 51220 IEndB= 51220 NGot= 2818572288 MDV= 2804721438 LenX= 2804721438 LenY= 2804710593 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= 5253 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 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 -18.826284 -9.962139 -9.961737 -9.920774 -9.915091 -9.914139 -9.913415 -9.911855 -9.908621 -1.013348 -0.781841 -0.729847 -0.681672 -0.664532 -0.574825 -0.544504 -0.530755 -0.467323 -0.446131 -0.433755 -0.397091 -0.396956 -0.383554 -0.366512 -0.335817 -0.326891 -0.311814 -0.300415 -0.265559 -0.218375 -0.203225 -0.057730 -0.029136 0.005921 0.069634 0.088981 0.108469 0.113822 0.128854 0.131998 0.145805 0.147290 0.162380 0.196432 0.213754 0.229589 0.246590 0.261236 0.268713 0.296143 0.306964 0.317913 0.329945 0.335127 0.353288 0.353365 0.358674 0.371962 0.375271 0.391373 0.402511 0.416542 0.416743 0.426884 0.432626 0.451813 0.472988 0.506508 0.563925 0.578835 0.606022 0.622512 0.657042 0.681229 0.701816 0.730877 0.740847 0.825460 0.859792 0.902178 0.919758 0.950153 0.980650 1.004135 1.036199 1.104219 1.131430 1.167955 1.187297 1.271830 1.333630 1.444666 1.740986 22.262439 22.453174 22.517831 22.563607 22.608516 22.663675 22.697430 22.768621 41.517552 29.116046 15.956653 15.953987 15.953768 15.955148 15.954685 15.955635 15.956814 15.956539 2.485835 1.590243 1.701300 1.740617 1.717212 1.589811 1.550598 1.493117 1.261543 1.650937 1.244155 1.420169 1.268188 1.410873 1.449217 1.900860 1.465184 1.240586 1.741742 1.236048 1.368308 1.343484 1.505075 1.643159 1.533990 2.097129 1.366563 1.779583 1.150806 1.365772 1.162495 1.214625 1.220411 2.102079 1.118392 1.317507 1.139762 1.122354 1.256819 1.363510 1.293842 1.797291 1.394688 1.519030 2.076042 1.415427 1.581137 1.534305 2.285216 1.420132 1.957594 2.083322 2.154352 1.471501 1.919981 1.525492 2.184975 1.811056 1.503486 2.204024 2.043400 2.717796 2.368642 3.011476 2.021195 2.974084 2.345625 2.694434 2.714753 2.654298 2.938237 2.947167 2.868888 2.895559 2.947893 2.873098 2.702887 2.532401 3.019305 2.536902 2.667506 2.830452 2.855037 5.396528 57.409627 57.398047 57.410459 57.406927 57.399682 57.396429 57.389731 57.380646 105.843060 3.812586031341D+02 PT198.100S 2017-04-16T20:39:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C H H H H H H -0.195861 0.273001 0.180996 -0.398572 -0.393264 -0.345399 -0.236898 -0.205804 -0.178681 0.248538 0.267048 0.255561 0.230898 0.234232 0.264205 0.00000 -9.91414 -9.91341 -9.91185 -9.90862 -1.01335 -0.78184 -0.72985 -0.68167 -0.66453 -0.57482 -0.54450 -0.53075 -0.46732 -0.44613 -0.43375 -0.39709 -0.39696 -0.38355 -0.36651 -0.33582 -0.32689 -0.31181 -0.30042 -0.26556 -0.21838 -0.20322 -0.05773 -0.02914 0.00592 0.06963 0.08898 0.10847 0.11382 0.12885 0.13200 0.14581 0.14729 0.16238 0.19643 0.21375 0.22959 0.24659 0.26124 0.26871 0.29614 0.30696 0.31791 0.32995 0.33513 0.35329 0.35337 0.35867 0.37196 0.37527 0.39137 0.40251 0.41654 0.41674 0.42688 0.43263 0.45181 0.47299 0.50651 0.56393 0.57883 0.60602 0.62251 0.65704 0.68123 0.70182 0.73088 0.74085 0.82546 0.85979 0.90218 0.91976 0.95015 0.98065 1.00414 1.03620 1.10422 1.13143 1.16796 1.18730 1.27183 1.33363 1.44467 1.74099 22.26244 22.45317 22.51783 22.56361 22.60852 22.66368 22.69743 22.76862 41.51755 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 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 -18.82628 -9.96214 -9.96174 -9.92077 -9.91509 -9.91414 -9.91341 -9.91185 -9.90862 -1.01335 -0.78184 -0.72985 -0.68167 -0.66453 -0.57482 -0.54450 -0.53075 -0.46732 -0.44613 -0.43375 -0.39709 -0.39696 -0.38355 -0.36651 -0.33582 -0.32689 -0.31181 -0.30042 -0.26556 -0.21838 -0.20322 -0.05773 -0.02914 0.00592 0.06963 0.08898 0.10847 0.11382 0.12885 0.13200 0.14581 0.14729 0.16238 0.19643 0.21375 0.22959 0.24659 0.26124 0.26871 0.29614 0.30696 0.31791 0.32995 0.33513 0.35329 0.35337 0.35867 0.37196 0.37527 0.39137 0.40251 0.41654 0.41674 0.42688 0.43263 0.45181 0.47299 0.50651 0.56393 0.57883 0.60602 0.62251 0.65704 0.68123 0.70182 0.73088 0.74085 0.82546 0.85979 0.90218 0.91976 0.95015 0.98065 1.00414 1.03620 1.10422 1.13143 1.16796 1.18730 1.27183 1.33363 1.44467 1.74099 22.26244 22.45317 22.51783 22.56361 22.60852 22.66368 22.69743 22.76862 41.51755 0.58055 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12068 0.03065 0.03406 -0.02248 0.01539 0.00158 -0.00277 -0.03102 -0.02254 0.01793 0.00584 -0.00001 0.00467 -0.00434 -0.00416 0.03390 -0.00206 0.00000 0.02304 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06601 0.00695 0.00000 0.01017 0.00407 -0.00575 0.00041 0.00169 0.02139 0.00244 -0.00848 0.00910 -0.00362 0.00000 0.01238 0.00000 -0.01945 0.00000 -0.00569 0.00893 0.00010 -0.00847 -0.00142 -0.00107 0.00000 -0.00556 -0.01342 0.00431 0.00002 -0.00197 0.00000 0.00643 -0.00026 0.00000 0.01768 0.02112 0.00076 -0.00500 0.01684 -0.00377 -0.00636 0.00553 0.00000 -0.01263 0.01099 -0.00412 -0.00311 0.00244 -0.00063 -0.00002 0.01100 0.00043 -0.00285 0.00489 0.00174 0.00523 -0.01718 -0.00400 0.15080 0.00114 0.00194 0.00183 -0.00145 -0.00174 -0.00034 -0.00009 -0.00135 -1.73075 0.45925 -0.00006 -0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 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0.68161 -0.17949 -0.00007 -0.27412 -0.36989 -0.69106 -0.02583 0.79534 0.02750 0.73034 -0.36326 -1.98978 1.85756 -0.97194 2.32262 1.21923 -0.65939 2.79990 -0.53705 -0.09553 -0.01658 -0.09662 -0.05256 0.00652 0.02786 -0.03594 -0.03635 -0.06539 -0.00015 -0.00028 -0.00013 0.00003 -0.00014 -0.00048 -0.00012 -0.00014 -0.00012 0.01943 -0.00533 0.03867 0.03486 0.06851 -0.10258 -0.01758 -0.08666 0.09100 0.13049 0.13103 0.00004 -0.04030 0.08360 0.14177 0.05859 -0.01720 0.00000 0.04083 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05831 -0.00570 0.00000 0.08202 -0.07045 -0.01324 0.04234 -0.05449 -0.07296 -0.02367 0.07070 -0.01205 0.13842 0.00000 -0.01411 0.00000 0.02638 -0.00001 -0.06517 -0.08144 -0.00109 0.09685 0.08024 0.06137 0.00003 0.01797 -0.04016 0.00586 0.00003 0.09272 -0.00003 -0.09757 0.03594 0.00000 -0.00203 0.09405 -0.05732 0.01939 0.07448 -0.05778 -0.01121 -0.03952 0.00001 0.09071 0.18124 0.06080 -0.07797 0.18103 -0.13093 0.14324 -0.20791 0.74313 0.61639 -0.70005 -0.01737 0.11991 0.91230 0.06478 0.19525 0.02241 0.02578 0.00446 -0.00250 0.00139 -0.00021 0.01026 -0.00528 0.00953 0.00110 0.00037 0.00034 0.00033 0.00027 0.00187 0.00172 0.00096 0.00084 -0.01507 -0.00695 0.00916 -0.00164 0.00891 0.00100 -0.00759 -0.02821 0.01118 0.07587 0.06684 0.00004 -0.03669 0.10754 0.11972 0.08235 -0.02333 0.00000 0.03443 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.28201 0.07383 -0.00003 0.34989 -0.65011 -0.07211 0.04284 -0.54877 -0.34586 -0.01951 0.77875 0.02970 1.25337 0.00004 -0.03476 0.00009 -0.25427 -0.00018 -1.66797 -0.47730 -0.01209 1.08014 1.16892 1.16608 0.00056 0.29286 -0.89699 0.75824 0.00283 1.45085 -0.00034 0.13728 1.30202 0.00003 -0.32044 2.09479 -0.51278 -0.05853 -0.51290 -1.91019 0.08172 -0.24978 0.00017 -0.54631 -0.17523 -0.29987 0.51685 -0.54907 0.07383 -0.27003 1.82894 -2.01468 -1.83509 2.09836 0.04854 -0.19314 -2.75958 -0.30365 -1.00862 -0.10157 -0.04568 -0.02629 0.05664 -0.02563 -0.02717 -0.04108 0.03284 -0.06792 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13240 0.85926 0.95785 0.89551 1.00086 1.17537 1.23915 0.18697 0.33326 0.45961 1.17433 0.81402 0.75665 0.40966 0.91993 0.90077 0.80358 -0.10347 -0.17489 0.23047 1.17441 0.81389 0.77158 0.33830 0.78810 0.91836 0.84328 -0.02000 -0.01542 0.20776 1.17438 0.81410 0.75081 0.54949 0.90424 0.94113 0.76655 0.05372 0.18657 0.24636 1.17432 0.81417 0.74803 0.51826 0.88896 0.93973 0.81096 0.03618 0.17164 0.26567 1.17434 0.81417 0.75093 0.53237 0.90289 0.94672 0.78075 0.02542 0.15864 0.24499 1.17441 0.81419 0.75460 0.52039 0.93048 0.90918 0.76474 0.11391 -0.00282 0.25220 1.17442 0.81420 0.75530 0.52125 0.92532 0.91250 0.76163 0.09468 -0.00305 0.25287 1.17450 0.81412 0.77673 0.46437 0.90856 0.79162 0.83020 0.11015 0.04743 0.23922 0.51498 0.24056 0.50998 0.22716 0.51136 0.23722 0.51565 0.25896 0.51531 0.25498 0.51056 0.22790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C H H H H H H -0.240232 0.268944 0.179734 -0.387365 -0.367925 -0.331226 -0.231285 -0.209123 -0.156898 0.244458 0.262864 0.251419 0.225394 0.229709 0.261534 0.00000 1.77762474e-02 4.15014079e-01 5.22625889e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0452 1.0549 0.0000 1.0558 -42.9033 -47.0643 -56.5969 -2.9071 0.0004 0.0001 5.9516 1.7905 -7.7421 -2.9071 0.0004 0.0001 -11.9160 4.8467 -0.0017 5.9390 2.7192 -0.0006 -3.2241 -2.2030 0.0000 -0.0001 -745.6117 -362.7761 -62.2444 4.8475 -0.0002 -13.5252 -0.0017 -0.0064 -0.0023 -204.2396 -179.4119 -87.2116 -0.0002 -0.0019 4.5251 0 -383.1549105 8.916E-9 2.445E-4 4.4248434,1.3312013,-5.7560446,-2.1613866,0.0002728,0.0000411 C01 [X(C8H6O1)] 0.0177762 0.4150141 0.0000052 @ 0.000319814 -0.000437715 -0.000003843 -0.000458892 -0.000683164 0.000000441 -0.000462188 0.000761202 0.000001741 0.000013590 0.000275616 0.000003107 0.000529457 0.000341474 -0.000005578 -0.000136469 -0.000398036 0.000000414 0.000149696 -0.000155974 -0.000001732 -0.000025412 0.000210914 0.000001240 -0.000127493 0.000158756 0.000005028 0.000080198 -0.000030500 0.000000120 0.000102059 0.000044925 -0.000000257 0.000026245 0.000098258 -0.000000672 -0.000110758 0.000070076 -0.000000471 -0.000071497 -0.000011319 -0.000000306 0.000171651 -0.000244513 0.000000768 112.08500000000001 AuxInfo=1/0/N:7,8,4,6,5,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:15OC3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s1s5;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000009223 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C8H6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:7,8,4,6,5,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:15OC3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s1s5;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5770.inp" -scrdir="/scratch/" chk=000009223-Freq.chk nprocshared=12 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 000009223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000761 0.000244 0.004669 0.001197 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.922674e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 395.0342744212 102 240 102 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:7,8,4,6,5,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:15OC3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s1s5;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.324738 0.000000 1.413782 1.427407 0.000000 3.649552 1.418443 2.447199 0.000000 2.313119 1.456913 2.305977 2.658704 0.000000 2.509744 2.499705 1.402112 2.894384 3.662650 0.000000 4.174496 2.429721 2.772370 1.410677 3.859287 2.473780 0.000000 3.739503 2.828232 2.390344 2.473677 4.246739 1.413322 1.425379 0.000000 1.417379 2.277370 2.254137 3.684130 1.378412 3.619850 4.625713 4.602676 0.000000 4.517000 2.192473 3.450734 1.095106 3.016445 3.989443 2.183529 3.466772 4.265992 0.000000 3.359377 2.285725 3.364356 3.124796 1.088262 4.682026 4.480609 5.106860 2.201251 3.099381 0.000000 2.816403 3.489001 2.184347 3.987911 4.482649 1.093602 3.475204 2.199479 4.145579 5.082995 5.548254 0.000000 5.269764 3.426206 3.867692 2.172103 4.800440 3.453375 1.095589 2.177978 5.672093 2.511677 5.288081 4.367502 0.000000 4.660956 3.923329 3.390754 3.455520 5.339814 2.171170 2.182858 1.095325 5.636425 4.357997 6.199887 2.531781 2.493519 0.000000 2.120130 3.355458 3.255543 4.751126 2.266542 4.560452 5.712160 5.637182 1.087031 5.264826 2.764345 4.935056 6.758794 6.644658 0.000000 C8H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:7,8,4,6,5,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:15OC3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s1s5;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 3.8007157 1.6067372 1.1293212 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= 2211 NPrTT= 11532 LenC2= 2157 LenP2D= 8248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 7.42D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -383.038622993255 -383.056159391575 -0.017536398320 -383.117233180781 -0.061073789206 -382.980026585851 0.137206594930 -383.143914932184 -0.163888346332 -383.154538401458 -0.010623469275 -383.154874720216 -0.000336318758 -383.154895964348 -0.000021244132 -383.154910254774 -0.000014290426 -383.154909316865 0.000000937909 -383.154910571424 -0.000001254558 -383.154910570548 0.000000000875 -383.154910584796 -0.000000014248 -383.154910586548 -0.000000001752 -383.154910586550 -0.000000000002 -383.154910586556 -0.000000000006 -383.154910587 16 3.812586037304e+02 -1.682059386848e+03 5.226115981094e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14787857. IVT= 51796 IEndB= 51796 NGot= 2818572288 MDV= 2804720862 LenX= 2804720862 LenY= 2804710017 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818572032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14781153. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.59D-15 2.08D-09 XBig12= 3.01D+02 1.15D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.59D-15 2.08D-09 XBig12= 5.61D+01 1.58D+00. 45 vectors produced by pass 2 Test12= 4.59D-15 2.08D-09 XBig12= 5.97D-01 1.21D-01. 45 vectors produced by pass 3 Test12= 4.59D-15 2.08D-09 XBig12= 3.60D-04 2.60D-03. 35 vectors produced by pass 4 Test12= 4.59D-15 2.08D-09 XBig12= 3.32D-08 2.63D-05. 8 vectors produced by pass 5 Test12= 4.59D-15 2.08D-09 XBig12= 1.93D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 4.59D-15 2.08D-09 XBig12= 4.26D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 225 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.039 -1.388 88.914 0.001 0.001 34.823 250.065 10.830 199.268 0.004 0.003 49.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT247.900S 2017-04-16T20:39:34.000+02:00 -18.82628 -9.96214 -9.96174 -9.92077 -9.91509 -9.91414 -9.91341 -9.91185 -9.90862 -1.01335 -0.78184 -0.72985 -0.68167 -0.66453 -0.57482 -0.54450 -0.53075 -0.46732 -0.44613 -0.43375 -0.39709 -0.39696 -0.38355 -0.36651 -0.33582 -0.32689 -0.31181 -0.30042 -0.26556 -0.21838 -0.20322 -0.05773 -0.02914 0.00592 0.06963 0.08898 0.10847 0.11382 0.12885 0.13200 0.14581 0.14729 0.16238 0.19643 0.21375 0.22959 0.24659 0.26124 0.26871 0.29614 0.30696 0.31791 0.32995 0.33513 0.35329 0.35337 0.35867 0.37196 0.37527 0.39137 0.40251 0.41654 0.41674 0.42688 0.43263 0.45181 0.47299 0.50651 0.56393 0.57883 0.60602 0.62251 0.65704 0.68123 0.70182 0.73088 0.74085 0.82546 0.85979 0.90218 0.91976 0.95015 0.98065 1.00414 1.03620 1.10422 1.13143 1.16795 1.18730 1.27183 1.33363 1.44467 1.74099 22.26244 22.45317 22.51783 22.56361 22.60852 22.66368 22.69743 22.76862 41.51755 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C H H H H H H -0.240232 0.268943 0.179735 -0.387365 -0.367926 -0.331226 -0.231285 -0.209123 -0.156898 0.244458 0.262864 0.251418 0.225394 0.229709 0.261533 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.240232 0.268943 0.179735 -0.142907 -0.105062 -0.079808 -0.005891 0.020586 0.104636 0.00000 1.79321414e-02 4.15007148e-01 4.99014239e-06 1.21039139e+02 -1.38790575e+00 8.89138471e+01 1.37246163e-03 7.51946912e-04 3.48230393e+01 -15.0851 -5.7406 -0.0008 -0.0006 -0.0004 10.7847 211.6269 244.9028 389.9186 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 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 211.6268 244.9022 389.9183 419.7587 529.9702 563.4379 582.1932 602.1781 739.7221 751.2936 753.4649 772.8411 828.7107 856.0651 870.5058 884.1614 940.6724 978.5411 990.6603 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