Gaussian 09 GINC-KIMIK2031 CBGUSER 000138190 EM64L-G09RevD.01 11-Jul-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 88.06360000000001 0 1 AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3/rA:19OCC3C3CCCHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26731.inp" -scrdir="/scratch/" chk=000138190.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 000138190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 2 19 3 5 8 4 9 6 7 10 11 12 13 14 15 16 17 18 1.4274 0.9728 1.5024 1.5228 1.0918 1.3467 1.09 1.5057 1.5025 1.0948 1.0956 1.0963 1.095 1.0951 1.0951 1.0953 1.0952 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 5 2 2 4 3 3 6 2 2 2 10 10 11 4 4 4 13 13 14 4 4 4 16 16 17 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 19 3 5 8 5 8 8 4 9 9 6 7 7 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 107.628 107.8169 108.9875 107.2295 111.1068 113.2736 108.2853 127.7404 114.5368 117.7209 120.4043 125.2636 114.3301 111.5147 110.2225 111.323 108.5305 108.673 106.4031 110.2154 112.4543 110.2661 107.6123 108.5313 107.6291 109.963 109.9646 114.0562 108.2099 106.9706 107.4709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 1 1 5 5 8 8 1 1 1 3 3 3 8 8 8 2 2 9 9 3 3 3 7 7 7 3 3 3 6 6 6 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 3 5 8 4 9 4 9 4 9 10 11 12 10 11 12 10 11 12 6 7 6 7 13 14 15 13 14 15 16 17 18 16 17 18 -62.925 176.3714 59.3644 117.2455 -63.2705 -123.3884 56.0956 -1.2388 178.2452 -179.8069 -59.1918 58.6384 61.5292 -177.8557 -60.0255 -63.4731 57.142 174.9721 178.827 -1.7265 -0.6427 178.8037 -120.6755 -0.6047 119.5226 59.8205 179.8914 -59.9814 -123.0535 117.8889 -2.9059 56.4226 -62.6351 176.5701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 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 19 19 19 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= 10914 LenC2= 2169 LenP2D= 7953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.03D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00400 0.00596 0.00697 0.00838 0.01442 0.01727 0.02853 0.05087 0.05677 0.05765 0.05919 0.06912 0.07060 0.07265 0.07365 0.08307 0.15812 0.15895 0.15973 0.16000 0.16000 0.16000 0.16026 0.16074 0.16180 0.16595 0.17050 0.17855 0.19331 0.22548 0.25187 0.25527 0.30075 0.31626 0.32208 0.32604 0.34029 0.34120 0.34204 0.34228 0.34244 0.34283 0.34419 0.34581 0.34644 0.34789 0.35775 0.38940 0.52535 0.58342 RFO step: Lambda=-5.22092971D-08. 1 2 3 0.00202121 0.00000207 0.00000000 0.00000181 0.00000016 0.00000016 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 D33 D34 2.81886 1.87395 2.85835 2.90104 2.09655 2.58109 2.08073 2.87379 2.87197 2.08659 2.08664 2.08667 2.09421 2.08529 2.09444 2.09345 2.09404 2.08244 1.88442 1.91675 1.83081 1.89831 1.97292 1.93477 1.90642 2.23225 1.98267 2.06820 2.10575 2.18128 1.99612 1.92944 1.91918 1.92441 1.90249 1.89887 1.88876 1.93651 1.95356 1.93556 1.88682 1.85907 1.88885 1.92768 1.92706 1.97978 1.85823 1.88730 1.87899 -0.82810 -2.95323 1.29202 2.13208 -0.99735 -2.11325 1.04051 0.03395 -3.09548 -3.06724 -0.96573 1.11556 1.12796 -3.05372 -0.97243 -1.03488 1.06663 -3.13526 -3.13096 0.01991 -0.00205 -3.13436 -2.11183 -0.00244 2.10889 1.02141 3.13081 -1.04104 -2.21063 2.02198 -0.08872 0.93972 -1.11085 3.06163 -0.00001 0.00005 -0.00001 0.00005 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00047 0.00011 0.00013 0.00012 0.00013 -0.00001 0.00006 0.00006 0.00002 0.00002 -0.00002 0.00002 0.00005 -0.00002 0.00005 0.00003 0.00005 0.00002 0.00002 0.00021 -0.00012 0.00036 -0.00022 -0.00025 0.00006 -0.00008 0.00008 0.00000 0.00001 -0.00004 0.00002 -0.00009 0.00002 -0.00016 0.00003 0.00002 0.00019 0.00003 -0.00001 0.00001 0.00007 -0.00018 0.00008 -0.00010 0.00003 -0.00003 -0.00006 0.00011 0.00005 0.00040 0.00061 0.00044 -0.00154 -0.00135 -0.00169 -0.00150 -0.00196 -0.00177 -0.00013 -0.00014 0.00001 -0.00019 -0.00020 -0.00005 0.00025 0.00024 0.00039 -0.00005 0.00025 -0.00024 0.00006 -0.00062 -0.00051 -0.00042 -0.00089 -0.00078 -0.00069 -0.00184 -0.00173 -0.00179 -0.00156 -0.00144 -0.00151 0.00014 0.00000 -0.00004 0.00014 -0.00006 0.00001 -0.00001 -0.00012 0.00005 0.00004 -0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00007 -0.00006 0.00010 -0.00021 0.00015 -0.00001 0.00002 -0.00004 0.00008 -0.00004 -0.00011 0.00011 0.00000 0.00016 -0.00009 -0.00014 0.00003 0.00003 0.00001 0.00001 0.00000 -0.00013 0.00007 0.00002 0.00004 0.00007 -0.00003 0.00002 -0.00004 0.00001 -0.00004 0.00035 0.00015 0.00018 -0.00113 -0.00103 -0.00095 -0.00086 -0.00083 -0.00073 -0.00002 0.00006 -0.00007 -0.00009 -0.00001 -0.00014 -0.00020 -0.00012 -0.00025 0.00002 0.00027 -0.00008 0.00017 -0.00065 -0.00056 -0.00060 -0.00087 -0.00078 -0.00082 -0.00151 -0.00149 -0.00144 -0.00127 -0.00125 -0.00120 -0.00033 0.00011 0.00009 0.00026 0.00007 0.00001 0.00005 -0.00006 0.00007 0.00006 -0.00005 -0.00001 0.00006 0.00000 0.00005 0.00001 0.00007 -0.00001 0.00009 0.00015 -0.00003 0.00015 -0.00007 -0.00026 0.00008 -0.00012 0.00015 -0.00004 -0.00010 0.00008 0.00002 0.00007 -0.00007 -0.00030 0.00006 0.00005 0.00020 0.00004 -0.00001 -0.00012 0.00014 -0.00016 0.00011 -0.00003 0.00001 -0.00001 -0.00010 0.00012 0.00001 0.00075 0.00076 0.00062 -0.00266 -0.00238 -0.00264 -0.00236 -0.00278 -0.00250 -0.00015 -0.00008 -0.00006 -0.00028 -0.00021 -0.00019 0.00005 0.00012 0.00013 -0.00003 0.00052 -0.00032 0.00023 -0.00127 -0.00106 -0.00101 -0.00176 -0.00156 -0.00151 -0.00335 -0.00322 -0.00323 -0.00283 -0.00269 -0.00271 2.81853 1.87406 2.85844 2.90129 2.09662 2.58109 2.08078 2.87372 2.87204 2.08665 2.08659 2.08666 2.09427 2.08529 2.09449 2.09346 2.09411 2.08244 1.88451 1.91690 1.83078 1.89846 1.97285 1.93451 1.90650 2.23213 1.98282 2.06817 2.10565 2.18135 1.99615 1.92951 1.91911 1.92411 1.90255 1.89891 1.88895 1.93654 1.95355 1.93543 1.88696 1.85891 1.88896 1.92764 1.92707 1.97977 1.85813 1.88742 1.87900 -0.82735 -2.95246 1.29264 2.12942 -0.99973 -2.11589 1.03815 0.03117 -3.09798 -3.06739 -0.96581 1.11550 1.12768 -3.05393 -0.97262 -1.03483 1.06675 -3.13513 -3.13099 0.02044 -0.00237 -3.13413 -2.11310 -0.00350 2.10788 1.01965 3.12925 -1.04255 -2.21399 2.01876 -0.09195 0.93689 -1.11354 3.05893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000015 0.007469 0.002021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.769773e-07 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 2 19 3 5 8 4 9 6 7 10 11 12 13 14 15 16 17 18 1.4917 0.9917 1.5126 1.5352 1.1094 1.3659 1.1011 1.5207 1.5198 1.1042 1.1042 1.1042 1.1082 1.1035 1.1083 1.1078 1.1081 1.102 -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 = 0.0|-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 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 2 1 1 1 3 3 5 2 2 4 3 3 6 2 2 2 10 10 11 4 4 4 13 13 14 4 4 4 16 16 17 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 19 3 5 8 5 8 8 4 9 9 6 7 7 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 107.9693 109.8214 104.8975 108.7652 113.0398 110.8539 109.2299 127.8987 113.5985 118.4994 120.6507 124.9779 114.3695 110.5488 109.9609 110.2605 109.0046 108.7971 108.2178 110.9536 111.931 110.8992 108.1066 106.5169 108.2231 110.4477 110.4126 113.4331 106.4688 108.1344 107.6584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 19 19 19 1 1 5 5 8 8 1 1 1 3 3 3 8 8 8 2 2 9 9 3 3 3 7 7 7 3 3 3 6 6 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 3 5 8 4 9 4 9 4 9 10 11 12 10 11 12 10 11 12 6 7 6 7 13 14 15 13 14 15 16 17 18 16 17 -47.4464 -169.2074 74.0275 122.1592 -57.1439 -121.0801 59.6168 1.9452 -177.3578 -175.7399 -55.3324 63.917 64.6272 -174.9653 -55.7159 -59.2942 61.1133 -179.6373 -179.3906 1.1409 -0.1173 -179.5858 -120.9992 -0.1397 120.8306 58.5227 179.3822 -59.6475 -126.6599 115.851 -5.0835 53.8421 -63.6471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3/rA:19OCC3C3CCCHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.427366 0.000000 2.367898 1.502411 0.000000 3.455825 2.558886 1.346744 0.000000 2.402207 1.522775 2.494757 3.617140 0.000000 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1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13230 0.85952 0.94351 0.90489 1.18733 1.26735 1.00806 0.43023 0.47003 0.23282 1.17437 0.81409 0.74878 0.52896 0.86776 0.94453 0.76964 0.09912 0.16317 0.00184 1.17441 0.81402 0.75097 0.49362 0.91380 0.90234 0.79634 0.02638 0.20962 0.27862 1.17445 0.81408 0.75791 0.35156 0.92468 0.87171 0.76310 -0.05530 -0.16059 0.17959 1.17422 0.81430 0.72956 0.66961 0.90665 0.91774 0.90401 0.18896 0.21076 0.18954 1.17419 0.81429 0.72756 0.71201 0.90638 0.91207 0.92352 0.19444 0.20379 0.21648 1.17417 0.81429 0.72565 0.71236 0.93338 0.89223 0.92315 0.24587 0.16086 0.21311 0.52809 0.27505 0.51890 0.23117 0.51191 0.27016 0.51315 0.25465 0.51204 0.26113 0.51240 0.26775 0.51481 0.25109 0.51269 0.26963 0.51251 0.26514 0.51196 0.26031 0.51737 0.25366 0.49862 0.16106 -2.1921 0.9010 -0.5352 2.4298 -48.4517 -42.2100 -43.9506 0.2094 -2.9491 1.1551 -3.5810 2.6608 0.9202 0.2094 -2.9491 1.1551 -13.1817 -1.4643 8.8138 3.6951 -0.3365 -8.5741 -0.5251 4.7830 5.2489 1.3483 -956.9214 -236.5468 -177.5646 -2.9851 -14.3040 5.6789 1.6396 20.1591 11.9911 -193.0714 -188.2433 -69.9897 3.2402 4.8521 5.9959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3/rA:19OCC3C3CCCHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.491677 0.000000 2.458280 1.512575 0.000000 3.592440 2.586799 1.365852 0.000000 2.399851 1.535163 2.542080 3.666883 0.000000 4.806882 3.960500 2.509192 1.520743 4.899659 0.000000 4.244781 3.166722 2.560319 1.519782 4.278249 2.555326 0.000000 2.126201 1.109447 2.171067 2.747061 2.170142 4.257757 2.742591 0.000000 2.738339 2.198567 1.101075 2.124404 2.845304 2.688178 3.539510 3.114079 0.000000 3.382065 2.183095 2.845498 3.676455 1.104176 4.851036 4.126404 2.509149 3.254231 0.000000 2.592873 2.175626 3.487578 4.592923 1.104202 5.911846 5.011393 2.512210 3.829614 1.797926 0.000000 2.670727 2.179462 2.771965 4.030331 1.104219 5.024044 4.944076 3.090720 2.625579 1.795615 1.789113 0.000000 5.660838 4.619397 3.245621 2.178566 5.363507 1.108207 2.822057 4.820119 3.468140 5.088809 6.399631 5.524331 0.000000 4.823264 4.143817 2.633556 2.187206 4.928283 1.103489 3.514516 4.695390 2.337783 4.980696 5.978438 4.806451 1.790510 0.000000 5.269203 4.613086 3.244165 2.177972 5.744657 1.108329 2.829807 4.797717 3.465272 5.783934 6.694170 5.914364 1.776203 1.791928 0.000000 4.811816 3.978995 3.309390 2.171019 5.244388 2.778888 1.107806 3.531173 4.198743 5.192028 5.935506 5.876837 3.109054 3.804425 2.598945 0.000000 5.132572 3.880589 3.252185 2.170809 4.710397 2.853101 1.108117 3.444420 4.155680 4.297879 5.473544 5.383424 2.671930 3.851908 3.241586 1.775155 0.000000 3.821123 2.775031 2.744755 2.203664 3.874842 3.523968 1.101980 2.017639 3.836263 3.781633 4.406984 4.718448 3.858011 4.371947 3.826033 1.789280 1.784129 0.000000 0.991653 2.030069 2.537236 3.431835 3.262849 4.536618 4.055165 2.467762 2.842766 4.150408 3.546549 3.519039 5.492263 4.597077 4.802559 4.407985 5.061078 3.730976 0.000000 4.3090391 1.3130115 1.2835979 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 10914 LenC2= 2166 LenP2D= 7909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.20D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -310.387663043362 -310.455288052376 -0.067625009014 -310.602723213603 -0.147435161228 -310.610064834055 -0.007341620451 -310.613019433361 -0.002954599307 -310.613421483441 -0.000402050079 -310.613431062777 -0.000009579337 -310.613437844451 -0.000006781674 -310.613437964082 -0.000000119632 -310.613437979312 -0.000000015230 -310.613437990922 -0.000000011610 -310.613437991467 -0.000000000544 -310.613437991497 -0.000000000031 -310.613437991498 0.000000000000 -310.613437991 14 3.094158241081e+02 -1.340554189971e+03 4.120222908582e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10948551. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.62446215e-01 3.54491339e-01 -2.10571424e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.032985517 -0.005705784 0.019417735 -0.013289753 -0.008030204 -0.016912656 0.004087677 -0.000713708 -0.006052168 -0.007115794 0.001114953 0.000671570 0.008718913 -0.000413826 0.001890011 0.001708616 -0.001907840 0.001807103 0.001908766 0.001523276 -0.000649490 -0.007742662 0.009201468 -0.009116996 0.003760986 -0.005925282 0.002167599 -0.003962325 0.000169296 -0.003997003 0.005312135 0.004172357 -0.001305062 -0.001340655 -0.005615344 0.002747631 -0.007094646 -0.000085549 -0.005224638 0.002635754 -0.004970909 0.001439684 -0.007573509 0.002715461 0.004164443 -0.007165714 0.003312139 0.003504786 -0.005769001 0.001738042 -0.005923842 0.006982055 0.003352121 -0.001474507 -0.007046361 0.006069333 0.012845801 0.032985517 0.007587663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -310.620117294645 -310.620127387082 -0.000010092437 -310.620127071402 0.000000315680 -310.620127525037 -0.000000453635 -310.620127527254 -0.000000002217 -310.620127528622 -0.000000001368 -310.620127528721 -0.000000000099 -310.620127528727 -0.000000000006 -310.620127529 8 3.089677424223e+02 -1.330755426616e+03 4.074075720734e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10947553. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 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 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 -18.746548 -9.945630 -9.916908 -9.894208 -9.891485 -9.891254 -9.876753 -0.910638 -0.737995 -0.680963 -0.627653 -0.613233 -0.534080 -0.472416 -0.448846 -0.414381 -0.387842 -0.383324 -0.351507 -0.342854 -0.339993 -0.327960 -0.326205 -0.316895 -0.294623 -0.268502 -0.219297 -0.201480 -0.021325 0.068142 0.087845 0.100271 0.109080 0.119186 0.127741 0.133759 0.148935 0.155699 0.172212 0.182267 0.188141 0.197042 0.202629 0.207547 0.223765 0.235643 0.243058 0.258848 0.278683 0.289196 0.304507 0.329281 0.351409 0.356846 0.375978 0.386861 0.399999 0.428153 0.457269 0.462077 0.484122 0.498850 0.539073 0.599439 0.649204 0.679457 0.744374 0.784773 0.845494 0.864937 0.913718 0.926388 0.959967 1.001024 1.009659 1.030936 1.078346 1.097130 1.101052 1.111094 1.134412 1.164827 1.205881 1.305087 1.332033 1.368864 1.656161 22.380948 22.554104 22.601863 22.643613 22.647820 22.737356 41.498037 29.118986 15.960726 15.958220 15.956216 15.956366 15.955300 15.956375 2.514785 1.488897 1.527596 1.354164 1.446713 1.550169 1.319135 1.375758 1.113353 0.902347 1.126776 1.196539 1.006536 1.316950 1.221553 1.198706 1.170335 1.338063 2.002369 1.642412 1.808525 1.530193 1.320951 1.196344 1.093762 1.101523 1.032077 1.326776 1.223219 1.057828 1.090014 1.163465 1.029336 1.205133 1.162133 1.176263 1.162086 1.244468 1.345523 1.501897 1.316959 1.302971 1.354769 1.549293 1.040659 1.744469 1.684110 2.279367 1.870997 1.609704 1.970612 1.989989 1.772795 1.865301 2.494188 1.934937 3.163589 2.098513 2.362916 2.121481 2.675725 2.993678 3.047783 3.152088 3.004638 3.008097 2.987203 2.793496 2.601390 2.614138 2.558093 2.606118 2.580770 2.580794 2.642840 2.571050 2.778242 2.746184 2.907411 4.707100 57.410579 57.411976 57.381216 57.390083 57.390081 57.395701 105.851916 3.089677424223D+02 PT404.200S 2017-07-11T16:46:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C H H H H H H H H H H H H -0.436041 -0.112258 -0.360114 0.378808 -0.705335 -0.784739 -0.795056 0.196854 0.249928 0.217929 0.232204 0.226833 0.219841 0.234106 0.217671 0.222341 0.227736 0.228969 0.340322 0.00000 -9.89125 -9.87675 -0.91064 -0.73800 -0.68096 -0.62765 -0.61323 -0.53408 -0.47242 -0.44885 -0.41438 -0.38784 -0.38332 -0.35151 -0.34285 -0.33999 -0.32796 -0.32621 -0.31689 -0.29462 -0.26850 -0.21930 -0.20148 -0.02133 0.06814 0.08785 0.10027 0.10908 0.11919 0.12774 0.13376 0.14894 0.15570 0.17221 0.18227 0.18814 0.19704 0.20263 0.20755 0.22376 0.23564 0.24306 0.25885 0.27868 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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 H 1S 2S 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 19 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 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 H 1S|2S|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|19 H 1S|2S 1.13241 0.85944 0.94840 0.92298 1.13210 1.32521 0.96367 0.41714 0.53238 0.22284 1.17447 0.81408 0.74646 0.55923 0.84944 0.93536 0.75321 0.08707 0.15207 0.01869 1.17444 0.81407 0.75012 0.50594 0.90389 0.89318 0.79813 0.02595 0.20576 0.29570 1.17450 0.81411 0.75865 0.37629 0.91491 0.86117 0.75716 -0.05606 -0.14424 0.16433 1.17425 0.81432 0.72954 0.67334 0.90040 0.91489 0.89469 0.18420 0.21295 0.18185 1.17423 0.81432 0.72562 0.72582 0.89798 0.90674 0.91620 0.19503 0.20542 0.21936 1.17421 0.81431 0.72344 0.72894 0.92736 0.88453 0.91417 0.24560 0.16228 0.21133 0.51966 0.29133 0.51385 0.23827 0.50893 0.28190 0.50877 0.25778 0.50921 0.26720 0.50720 0.27353 0.51123 0.25640 0.50732 0.27501 0.50764 0.27234 0.50666 0.26711 0.51261 0.26013 0.49000 0.17399 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C H H H H H H H H H H H H -0.456566 -0.090074 -0.367189 0.379182 -0.680442 -0.780709 -0.786162 0.189010 0.247876 0.209168 0.233456 0.223591 0.219277 0.232372 0.217677 0.220018 0.226231 0.227269 0.336015 0.00000 -1.01110556e+00 1.98987334e-01 -1.53492298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5700 0.5058 -0.3901 2.6482 -48.9449 -43.1890 -43.2447 -0.3783 -2.7343 0.0992 -3.8187 1.9372 1.8815 -0.3783 -2.7343 0.0992 -19.9119 -2.8271 11.8872 1.5557 -0.8366 -9.0459 0.5234 3.3573 3.8425 0.3974 -996.9888 -231.6743 -183.2279 -4.1920 -19.7157 2.2507 6.3615 23.8132 16.2088 -200.1318 -195.9168 -73.7355 4.1091 1.9057 4.4649 0 -310.6201275 5.749E-9 2.519E-5 -2.8391233,1.4402487,1.3988745,-0.2812827,-2.0328625,0.0737589 C01 [X(C6H12O1)] -1.0111056 0.1989873 -0.1534923 @ 0.000036183 -0.000030387 -0.000041510 -0.000037641 0.000023170 0.000025309 -0.000006400 -0.000016467 -0.000010822 -0.000002490 0.000020502 0.000051546 0.000106907 -0.000020030 -0.000037440 0.000050419 -0.000031110 -0.000005592 0.000024375 0.000018346 -0.000000937 -0.000018174 0.000005781 0.000017215 -0.000008843 -0.000014912 -0.000010707 -0.000005441 -0.000000443 -0.000014502 -0.000025753 0.000010808 0.000011254 -0.000023196 0.000011000 0.000017237 -0.000021546 0.000012004 -0.000011764 0.000010172 -0.000001892 -0.000010729 -0.000006523 0.000010465 -0.000003782 -0.000021084 -0.000011537 -0.000005818 -0.000006623 0.000000634 -0.000012350 -0.000003621 -0.000004463 0.000009134 -0.000040721 0.000018529 0.000034259 88.06360000000001 AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3/rA:19OCC3C3CCCHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000138190 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.06360000000001 0 1 AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3/rA:19OCC3C3CCCHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29791.inp" -scrdir="/scratch/" chk=000138190-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000225 0.000051 0.025211 0.007660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.073936e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 303.7599818025 94 216 94 28 28 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3/rA:19OCC3C3CCCHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.491676 0.000000 2.458279 1.512575 0.000000 3.592440 2.586799 1.365852 0.000000 2.399852 1.535163 2.542080 3.666883 0.000000 4.806882 3.960501 2.509193 1.520743 4.899659 0.000000 4.244780 3.166722 2.560319 1.519783 4.278249 2.555326 0.000000 2.126201 1.109448 2.171067 2.747062 2.170142 4.257757 2.742591 0.000000 2.738339 2.198567 1.101076 2.124404 2.845304 2.688179 3.539510 3.114080 0.000000 3.382065 2.183095 2.845498 3.676455 1.104176 4.851036 4.126404 2.509149 3.254231 0.000000 2.592874 2.175626 3.487578 4.592924 1.104202 5.911846 5.011393 2.512210 3.829614 1.797926 0.000000 2.670727 2.179461 2.771965 4.030330 1.104219 5.024044 4.944076 3.090720 2.625579 1.795615 1.789114 0.000000 5.660838 4.619397 3.245621 2.178566 5.363506 1.108206 2.822057 4.820119 3.468141 5.088809 6.399632 5.524331 0.000000 4.823263 4.143817 2.633556 2.187205 4.928282 1.103490 3.514516 4.695390 2.337783 4.980696 5.978438 4.806451 1.790510 0.000000 5.269202 4.613086 3.244165 2.177971 5.744656 1.108329 2.829808 4.797717 3.465272 5.783934 6.694170 5.914363 1.776203 1.791928 0.000000 4.811816 3.978995 3.309390 2.171020 5.244388 2.778887 1.107806 3.531173 4.198743 5.192028 5.935507 5.876837 3.109054 3.804424 2.598944 0.000000 5.132572 3.880590 3.252185 2.170810 4.710397 2.853101 1.108118 3.444420 4.155681 4.297880 5.473544 5.383425 2.671931 3.851908 3.241586 1.775156 0.000000 3.821123 2.775032 2.744755 2.203665 3.874842 3.523968 1.101979 2.017639 3.836263 3.781633 4.406985 4.718448 3.858012 4.371947 3.826033 1.789280 1.784130 0.000000 0.991653 2.030069 2.537236 3.431835 3.262849 4.536618 4.055164 2.467762 2.842766 4.150409 3.546549 3.519039 5.492263 4.597077 4.802559 4.407984 5.061079 3.730975 0.000000 C6H12O 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 88.06360000000001 AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3/rA:19OCC3C3CCCHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; 4.3090388 1.3130115 1.2835980 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= 10914 LenC2= 2166 LenP2D= 7909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.20D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -310.407330197531 -310.465882082524 -0.058551884993 -310.605548550999 -0.139666468475 -310.615755898970 -0.010207347972 -310.619615711887 -0.003859812917 -310.620047725365 -0.000432013478 -310.620063483922 -0.000015758557 -310.620158584904 -0.000095100982 -310.620158671278 -0.000000086373 -310.620158706888 -0.000000035610 -310.620158717481 -0.000000010593 -310.620158719135 -0.000000001655 -310.620158719161 -0.000000000026 -310.620158719158 0.000000000003 -310.620158719162 -0.000000000004 -310.620158719 15 3.089675384457e+02 -1.330754999094e+03 4.074073201262e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10947713. IVT= 46384 IEndB= 46384 NGot= 939524096 MDV= 929507368 LenX= 929507368 LenY= 929498091 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= 4465 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10945511. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.08D-15 1.67D-09 XBig12= 1.37D+02 7.92D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.08D-15 1.67D-09 XBig12= 3.87D+01 1.31D+00. 57 vectors produced by pass 2 Test12= 3.08D-15 1.67D-09 XBig12= 7.63D-02 3.32D-02. 57 vectors produced by pass 3 Test12= 3.08D-15 1.67D-09 XBig12= 9.51D-06 4.11D-04. 19 vectors produced by pass 4 Test12= 3.08D-15 1.67D-09 XBig12= 3.63D-10 2.34D-06. 2 vectors produced by pass 5 Test12= 3.08D-15 1.67D-09 XBig12= 7.64D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.67D-15 Solved reduced A of dimension 249 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.705 4.136 62.682 -0.808 0.296 57.646 155.462 17.156 98.507 2.910 1.497 88.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT339.800S 2017-07-11T16:48:14.000+02:00 -18.74656 -9.94564 -9.91693 -9.89421 -9.89149 -9.89127 -9.87676 -0.91065 -0.73800 -0.68097 -0.62766 -0.61324 -0.53408 -0.47242 -0.44885 -0.41439 -0.38785 -0.38333 -0.35151 -0.34285 -0.34000 -0.32796 -0.32621 -0.31690 -0.29463 -0.26851 -0.21931 -0.20149 -0.02133 0.06814 0.08784 0.10026 0.10907 0.11918 0.12773 0.13376 0.14893 0.15570 0.17221 0.18226 0.18814 0.19704 0.20263 0.20754 0.22377 0.23563 0.24305 0.25884 0.27868 0.28919 0.30449 0.32928 0.35140 0.35682 0.37596 0.38684 0.39995 0.42811 0.45724 0.46203 0.48410 0.49883 0.53906 0.59943 0.64922 0.67943 0.74440 0.78476 0.84549 0.86493 0.91371 0.92639 0.95996 1.00102 1.00966 1.03094 1.07834 1.09713 1.10105 1.11109 1.13440 1.16483 1.20587 1.30508 1.33202 1.36885 1.65617 22.38093 22.55409 22.60185 22.64360 22.64781 22.73734 41.49802 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C H H H H H H H H H H H H -0.456543 -0.090136 -0.367310 0.379122 -0.680379 -0.780654 -0.786146 0.189027 0.247948 0.209157 0.233449 0.223596 0.219275 0.232377 0.217671 0.220015 0.226242 0.227265 0.336025 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O C C C C C C -0.120517 0.098891 -0.119363 0.379122 -0.014178 -0.111332 -0.112624 0.00000 1.01064284e+00 2.48221245e-01 4.93153704e-02 9.37048944e+01 4.13606451e+00 6.26823266e+01 -8.07975905e-01 2.95847446e-01 5.76456608e+01 -2.4902 -0.0006 -0.0006 -0.0005 10.8370 19.1288 49.7726 117.8828 132.7881 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 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 49.4661 117.8823 132.7703 191.1629 200.2279 226.3723 296.3254 339.2860 392.5190 407.7190 456.9048 495.4073 508.7203 809.1210 845.0167 862.7442 920.5853 949.6045 994.3816 1027.2476 1057.4759 1067.8367 1082.9470 1144.9820 1213.1340 1234.9535 1287.6999 1332.1577 1371.0291 1383.9568 1389.9399 1400.6892 1455.5308 1457.0712 1465.8063 1472.5010 1473.5785 1476.8224 1686.2796 2961.1626 2967.1314 2972.4487 2991.0703 3033.0894 3036.7659 3081.8882 3086.8001 3094.1554 3095.1379 3097.1810 3550.9207 2.8869 2.0493 1.1378 1.1646 1.5254 1.5876 2.6043 1.1356 2.5277 2.4824 2.7306 2.3961 3.2447 2.9452 2.8247 1.3700 1.8641 1.4217 1.2471 2.0786 1.5876 1.7014 1.6768 2.1622 2.0461 1.2536 1.3359 1.4196 1.6611 1.2504 1.2743 1.2137 1.0500 1.0502 1.0507 1.0647 1.0469 1.0708 6.3880 1.0374 1.0424 1.0796 1.0352 1.0969 1.0963 1.0948 1.0933 1.0985 1.0986 1.0988 1.0660 0.0042 0.0168 0.0118 0.0251 0.0360 0.0479 0.1347 0.0770 0.2295 0.2431 0.3359 0.3465 0.4947 1.1360 1.1884 0.6008 0.9308 0.7554 0.7265 1.2923 1.0460 1.1431 1.1586 1.6701 1.7741 1.1265 1.3051 1.4843 1.8397 1.4111 1.4505 1.4030 1.3107 1.3137 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