Gaussian 09 GINC-KIMIK2034 CBGUSER 000142383 EM64L-G09RevD.01 17-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:7,6,4,5,3,2,1/CRV:2.3,4.3/rA:17OCCCC3C3CHHHHHHHHHH/rB:s1;s2;s3;s2;s4s5;s1;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8647.inp" -scrdir="/scratch/" chk=000142383.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 000142383 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 12 12 12 12 12 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 2 7 3 5 8 4 9 10 6 11 12 6 13 14 15 16 17 1.4157 1.4231 1.5301 1.4917 1.0969 1.5284 1.0956 1.0982 1.4919 1.0948 1.0939 1.3363 1.0806 1.0803 1.0945 1.0937 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 4 4 9 3 3 3 6 6 11 2 2 6 4 4 5 1 1 1 15 15 16 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 3 5 8 5 8 8 4 9 10 9 10 10 6 11 12 11 12 12 6 13 13 5 14 14 15 16 17 16 17 17 111.7187 110.9557 110.407 110.5674 102.848 112.2692 109.5448 105.9553 111.8139 111.5054 111.3274 109.3773 106.9025 102.8004 111.6754 111.126 110.363 111.8369 108.9655 111.6372 124.1343 124.1841 111.8652 123.8236 124.2856 110.8404 107.9302 111.5183 108.2515 110.2968 107.8703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 7 7 7 2 2 2 1 1 1 5 5 5 8 8 8 1 1 3 3 8 8 2 2 2 9 9 9 10 10 10 3 3 11 11 12 12 2 2 13 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 2 2 2 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 3 5 8 15 16 17 4 9 10 4 9 10 4 9 10 6 13 6 13 6 13 6 11 12 6 11 12 6 11 12 5 14 5 14 5 14 4 14 4 14 -66.6353 -179.9974 58.6136 -54.8952 -173.2803 68.4078 -139.2415 99.3003 -20.3238 -21.1864 -142.6446 97.7313 96.4713 -24.9869 -144.611 132.1852 -50.1524 13.7446 -168.593 -105.8212 71.8412 20.984 -97.3289 140.7671 142.7546 24.4417 -97.4623 -99.3291 142.3579 20.4539 -13.2287 168.5441 106.0026 -72.2245 -132.518 49.2548 -0.3425 177.875 -178.0035 0.2139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 102 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1929 LenP2D= 7322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.19D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00875 0.01306 0.01421 0.01447 0.01931 0.03458 0.03901 0.05100 0.05355 0.05890 0.05957 0.07279 0.07345 0.08314 0.08460 0.10354 0.10577 0.10648 0.13663 0.15258 0.15981 0.16002 0.16063 0.16825 0.21578 0.21769 0.24911 0.27834 0.28718 0.31559 0.33458 0.33824 0.34102 0.34239 0.34294 0.34341 0.34425 0.34656 0.35011 0.35955 0.36214 0.38411 0.43199 0.55882 RFO step: Lambda=-2.87277480D-08. 1 2 0.00097044 0.00000063 0.00000115 0.00000104 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D35 D36 D37 D38 D39 D40 2.79272 2.76270 2.95752 2.86281 2.10942 2.95585 2.08543 2.08945 2.87631 2.09553 2.09114 2.56449 2.06620 2.06999 2.10180 2.08209 2.09880 1.96424 1.98468 1.89929 1.87893 1.81438 1.94693 1.93963 1.85250 1.97115 1.87567 1.95795 1.91635 1.88832 1.80679 1.94519 1.96604 1.93033 1.95920 1.85832 1.95464 2.11924 2.20920 1.95961 2.14073 2.18259 1.94592 1.85308 1.95690 1.90796 1.89521 1.90378 -1.30191 2.96817 0.86428 -0.99775 -3.07421 1.13150 -2.30484 1.82605 -0.25522 -0.24220 -2.39450 1.80741 1.84939 -0.30291 -2.38418 2.27559 -0.88063 0.15499 -3.00122 -1.94154 1.18543 0.24172 -1.83349 2.36214 2.40228 0.32707 -1.76048 -1.78057 2.42741 0.33986 -0.15711 3.00785 1.92832 -1.18991 -2.28212 0.88284 0.00150 3.11906 -3.12455 -0.00700 -0.00006 0.00007 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 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 -0.00004 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00016 -0.00005 0.00002 0.00005 -0.00004 -0.00001 -0.00008 0.00002 0.00004 -0.00006 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00004 -0.00010 0.00002 0.00012 -0.00017 0.00009 0.00000 -0.00022 0.00011 -0.00009 0.00010 0.00010 0.00016 0.00004 -0.00001 0.00019 -0.00021 -0.00015 0.00006 -0.00029 0.00025 0.00005 -0.00015 0.00009 -0.00008 0.00002 -0.00009 0.00013 -0.00011 0.00014 0.00009 -0.00002 -0.00008 0.00045 0.00032 0.00019 0.00138 0.00162 0.00155 0.00135 0.00159 0.00153 0.00145 0.00169 0.00162 -0.00080 -0.00037 -0.00086 -0.00044 -0.00079 -0.00036 -0.00134 -0.00167 -0.00150 -0.00166 -0.00199 -0.00182 -0.00153 -0.00186 -0.00168 0.00085 0.00084 0.00107 0.00106 0.00087 0.00086 0.00001 0.00001 -0.00044 -0.00044 -0.00013 0.00012 0.00004 0.00008 -0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 0.00002 0.00011 0.00000 0.00004 -0.00004 0.00000 -0.00011 0.00005 -0.00002 0.00006 -0.00003 0.00000 -0.00005 0.00000 0.00002 -0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00007 0.00007 0.00002 -0.00006 0.00004 0.00006 -0.00015 0.00006 -0.00007 0.00014 -0.00006 -0.00010 -0.00012 0.00000 0.00032 0.00046 0.00059 0.00006 0.00008 0.00011 0.00009 0.00011 0.00014 -0.00007 -0.00005 -0.00002 0.00004 0.00007 -0.00006 -0.00003 0.00002 0.00005 -0.00008 -0.00010 -0.00015 -0.00010 -0.00011 -0.00017 -0.00018 -0.00019 -0.00025 0.00006 -0.00001 0.00008 0.00001 0.00010 0.00004 0.00000 0.00006 -0.00003 0.00004 -0.00018 0.00016 0.00020 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00007 0.00000 0.00004 -0.00008 0.00000 -0.00001 -0.00002 -0.00005 -0.00002 0.00000 0.00014 -0.00010 0.00006 0.00008 -0.00017 -0.00002 0.00006 -0.00024 0.00017 -0.00012 0.00010 0.00005 0.00016 0.00006 -0.00003 0.00019 -0.00026 -0.00011 0.00006 -0.00037 0.00031 0.00008 -0.00021 0.00013 -0.00002 -0.00013 -0.00002 0.00007 0.00003 0.00008 -0.00001 -0.00014 -0.00009 0.00077 0.00078 0.00078 0.00143 0.00170 0.00166 0.00144 0.00170 0.00167 0.00138 0.00164 0.00161 -0.00076 -0.00030 -0.00092 -0.00047 -0.00076 -0.00030 -0.00142 -0.00177 -0.00165 -0.00176 -0.00210 -0.00198 -0.00171 -0.00205 -0.00193 0.00091 0.00083 0.00115 0.00108 0.00098 0.00090 0.00000 0.00008 -0.00048 -0.00040 2.79254 2.76287 2.95772 2.86284 2.10943 2.95585 2.08540 2.08943 2.87624 2.09553 2.09118 2.56442 2.06620 2.06999 2.10178 2.08203 2.09878 1.96423 1.98482 1.89919 1.87899 1.81447 1.94676 1.93961 1.85256 1.97091 1.87584 1.95783 1.91645 1.88837 1.80695 1.94524 1.96601 1.93052 1.95894 1.85821 1.95470 2.11888 2.20951 1.95969 2.14052 2.18272 1.94589 1.85295 1.95688 1.90803 1.89525 1.90386 -1.30192 2.96804 0.86419 -0.99698 -3.07343 1.13228 -2.30340 1.82775 -0.25356 -0.24076 -2.39279 1.80908 1.85077 -0.30126 -2.38257 2.27483 -0.88093 0.15407 -3.00169 -1.94230 1.18513 0.24029 -1.83526 2.36049 2.40052 0.32497 -1.76247 -1.78227 2.42536 0.33792 -0.15620 3.00868 1.92947 -1.18883 -2.28115 0.88374 0.00151 3.11914 -3.12503 -0.00740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.003936 0.000970 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.234214e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 2 7 3 5 8 4 9 10 6 11 12 6 13 14 15 16 17 1.4778 1.462 1.5651 1.5149 1.1163 1.5642 1.1036 1.1057 1.5221 1.1089 1.1066 1.3571 1.0934 1.0954 1.1122 1.1018 1.1106 -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 = 0.0|-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 2 4 4 9 3 3 3 6 6 11 2 2 6 4 4 5 1 1 1 15 15 16 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 3 5 8 5 8 8 4 9 10 9 10 10 6 11 12 11 12 12 6 13 13 5 14 14 15 16 17 16 17 17 112.5425 113.7137 108.8213 107.6548 103.9564 111.551 111.1327 106.1406 112.9387 107.4679 112.1823 109.7986 108.193 103.5214 111.4511 112.6458 110.5999 112.2538 106.4739 111.9928 121.4236 126.5776 112.2775 122.6547 125.0529 111.4928 106.1737 112.1221 109.3181 108.5878 109.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 7 7 7 2 2 2 1 1 1 5 5 5 8 8 8 1 1 3 3 8 8 2 2 2 9 9 9 10 10 10 3 3 11 11 12 12 2 2 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 2 2 2 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 3 5 8 15 16 17 4 9 10 4 9 10 4 9 10 6 13 6 13 6 13 6 11 12 6 11 12 6 11 12 5 14 5 14 5 14 4 14 4 -74.5941 170.0638 49.5196 -57.1668 -176.1394 64.8299 -132.0575 104.625 -14.6233 -13.8771 -137.1945 103.5572 105.9622 -17.3552 -136.6035 130.3816 -50.4561 8.8805 -171.9572 -111.2421 67.9201 13.8493 -105.0513 135.3406 137.6405 18.7399 -100.8682 -102.0191 139.0804 19.4723 -9.0017 172.3373 110.4845 -68.1765 -130.7561 50.5829 0.0861 178.709 -179.0237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 88.06360000000001 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0.33054 0.18489 -0.97803 -0.14705 0.14037 0.27834 -0.78261 0.53830 -0.57376 1.04117 0.76594 0.46419 -0.00546 -0.47385 0.63374 0.16878 -0.20047 0.22543 0.05915 0.10379 -0.58267 0.32752 -0.07987 0.28437 0.03980 -0.49800 0.02740 -0.12710 0.53007 -0.06563 0.08552 -0.52666 0.39983 -0.32044 -0.56409 0.16630 -0.52069 0.44433 -1.04025 -0.42300 0.93507 0.09165 -0.92996 -0.10158 0.27372 -0.29653 -1.68561 0.90937 0.31932 -1.54194 0.15212 0.42483 0.38551 -0.15616 0.16782 -0.02514 -0.14858 -0.11147 -0.07629 -0.01073 -0.01702 0.03120 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 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 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 1.13229 0.85944 0.94174 0.88936 0.99244 1.21150 1.24822 0.15785 0.39588 0.41361 1.17437 0.81406 0.75205 0.50942 0.80272 0.89036 0.89886 0.01559 0.04985 0.14093 1.17425 0.81421 0.72835 0.60278 0.86561 0.89493 0.92601 0.10333 0.14264 0.22614 1.17423 0.81422 0.72885 0.61823 0.88009 0.88845 0.93074 0.10194 0.11098 0.23387 1.17442 0.81406 0.76021 0.48150 0.90315 0.94037 0.76836 0.02429 0.17033 0.21932 1.17446 0.81414 0.76077 0.47166 0.94353 0.89722 0.75676 0.13285 0.02369 0.23620 1.17429 0.81433 0.75010 0.64752 0.83417 0.88092 0.95357 0.12694 0.14877 0.19616 0.52253 0.27544 0.52035 0.26182 0.51404 0.24805 0.51644 0.25891 0.51802 0.26041 0.51899 0.22631 0.52123 0.23824 0.51978 0.28176 0.51828 0.24786 0.52187 0.26521 -0.2322 -1.5876 1.0616 1.9239 -39.0747 -42.5095 -43.7876 -2.5115 1.7444 0.9775 2.7159 -0.7189 -1.9970 -2.5115 1.7444 0.9775 2.8554 11.9398 -0.0531 -4.9698 -0.6120 -2.3867 -0.4458 -0.4187 -0.9328 1.9127 -668.4468 -242.1190 -83.1161 -4.7858 -3.7521 -1.1700 -0.4578 -2.1060 0.5631 -166.3411 -135.3713 -55.8825 -2.0273 -0.0441 5.2605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:2.3,4.3/rA:17OCCCC3C3CHHHHHHHHHH/rB:s1;s2;s3;s2;s4s5;s1;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.477843 0.000000 2.548282 1.565050 0.000000 3.679946 2.501412 1.564166 0.000000 2.433850 1.514936 2.426537 2.392581 0.000000 3.474251 2.382538 2.424175 1.522076 1.357072 0.000000 1.461960 2.444978 3.156769 4.599086 3.752286 4.722479 0.000000 2.104915 1.116257 2.231336 3.162453 2.181837 3.082252 2.596008 0.000000 3.203675 2.239086 1.103560 2.228878 3.310431 3.305963 3.379879 2.425181 0.000000 2.527446 2.170438 1.105689 2.200173 3.019772 3.029608 3.023652 3.017244 1.789504 0.000000 4.495860 3.148669 2.223721 1.108906 3.074993 2.175796 5.278946 3.485954 2.409693 3.043929 0.000000 4.307913 3.371852 2.236969 1.106582 3.214831 2.194758 5.209038 4.163445 2.876440 2.390385 1.774867 0.000000 2.779927 2.284230 3.470949 3.451568 1.093388 2.192162 4.131545 2.722421 4.322138 3.982526 4.079003 4.218573 0.000000 4.440654 3.437486 3.476802 2.305610 2.179233 1.095393 5.756748 4.079999 4.325631 4.008159 2.735445 2.666830 2.637828 0.000000 2.136790 2.708590 3.580530 4.999136 4.040403 5.088798 1.112225 2.372499 3.578175 3.738607 5.496764 5.766170 4.340739 6.125812 0.000000 2.061222 3.364392 4.119612 5.507612 4.484544 5.514983 1.101792 3.587841 4.424085 3.806582 6.273289 6.025240 4.691551 6.491180 1.806039 0.000000 2.143304 2.777357 2.898198 4.439038 4.195596 4.909371 1.110637 3.008584 2.913376 2.574360 5.076001 4.916760 4.795091 5.979079 1.805012 1.802061 0.000000 5.9748680 1.8006495 1.4830312 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1925 LenP2D= 7258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.58D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -309.242326220322 -309.289848846838 -0.047522626515 -309.389002384447 -0.099153537609 -309.390103033973 -0.001100649526 -309.392422712394 -0.002319678421 -309.392519001497 -0.000096289102 -309.392531587233 -0.000012585736 -309.392533005546 -0.000001418313 -309.392634950239 -0.000101944693 -309.392635015471 -0.000000065232 -309.392635014152 0.000000001319 -309.392635020622 -0.000000006470 -309.392635021323 -0.000000000701 -309.392635021352 -0.000000000028 -309.392635021353 -0.000000000001 -309.392635021 15 3.084374160873e+02 -1.341214420139e+03 4.133889842148e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9352053. IVT= 43964 IEndB= 43964 NGot= 939524096 MDV= 931093573 LenX= 931093573 LenY= 931085032 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.13589666e-02 -6.24591744e-01 4.17675441e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015718100 0.025033886 -0.015993107 -0.012143242 -0.001531975 -0.004583270 -0.000236531 -0.020960710 0.010999633 -0.007198558 -0.007101296 -0.005475375 0.002685681 0.016578167 0.000687898 -0.014483422 0.003449925 -0.003076436 0.015583037 -0.001015330 -0.003147685 0.005332699 -0.001993533 0.012903962 0.001746289 -0.006087298 0.003078970 0.003966544 0.004628169 -0.004189059 -0.005732823 -0.005134662 0.005249472 -0.006873261 -0.005878123 -0.002845232 0.005076077 0.008529040 0.000888224 -0.009579407 0.003399304 -0.002205384 0.002724657 -0.003764057 0.011495800 0.004107370 0.003239015 -0.003330904 -0.000693210 -0.011390522 -0.000457507 0.025033886 0.008598228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -309.402149310160 -309.402191476996 -0.000042166837 -309.402191271646 0.000000205350 -309.402265414234 -0.000074142588 -309.402265379363 0.000000034871 -309.402265489866 -0.000000110504 -309.402265507500 -0.000000017634 -309.402265510485 -0.000000002984 -309.402265510547 -0.000000000063 -309.402265510556 -0.000000000009 -309.402265510558 -0.000000000002 -309.402265511 11 3.078118232273e+02 -1.324829318551e+03 4.056427141963e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9350914. IVT= 43964 IEndB= 43964 NGot= 939524096 MDV= 931093573 LenX= 931093573 LenY= 931085032 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 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 -18.750881 -9.944071 -9.928806 -9.899909 -9.898614 -9.892174 -9.892012 -0.919088 -0.758151 -0.645344 -0.637549 -0.590552 -0.510527 -0.475908 -0.446688 -0.433407 -0.384866 -0.382714 -0.377941 -0.332221 -0.324666 -0.308621 -0.304259 -0.303058 -0.253522 -0.215524 -0.193391 -0.020808 0.069716 0.093156 0.102384 0.110419 0.120280 0.133424 0.145146 0.154599 0.161409 0.171212 0.177262 0.190182 0.214438 0.225234 0.244670 0.258847 0.265998 0.284163 0.294231 0.303265 0.310166 0.323989 0.345256 0.358219 0.381389 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71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 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 1.13243 0.85934 0.94831 0.91099 0.95715 1.22574 1.21750 0.17364 0.42931 0.42057 1.17450 0.81407 0.74965 0.54845 0.79211 0.87466 0.86703 0.01976 0.05995 0.13675 1.17432 0.81425 0.72734 0.62298 0.84903 0.88160 0.92357 0.10404 0.14349 0.22243 1.17431 0.81426 0.72794 0.63853 0.86814 0.87086 0.92243 0.11212 0.11100 0.22421 1.17447 0.81411 0.76060 0.49135 0.89250 0.92736 0.76417 0.02491 0.16352 0.22615 1.17451 0.81419 0.76123 0.48911 0.93315 0.88458 0.74853 0.12889 0.02813 0.24037 1.17437 0.81434 0.74825 0.66253 0.79541 0.89429 0.94024 0.11680 0.16658 0.20037 0.51440 0.29574 0.51598 0.26803 0.51007 0.25707 0.51085 0.27033 0.51270 0.26708 0.51309 0.23840 0.51437 0.25372 0.51234 0.29108 0.51420 0.25301 0.51424 0.27957 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C H H H H H H H H H H -0.274969 -0.036929 -0.463039 -0.463788 -0.239150 -0.202682 -0.513171 0.189854 0.215992 0.232864 0.218816 0.220220 0.248511 0.231907 0.196578 0.232789 0.206198 0.00000 -7.89121119e-02 -5.87795449e-01 4.66853762e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2006 -1.4940 1.1866 1.9184 -38.1067 -42.2905 -44.3270 -2.0669 2.0612 0.8667 3.4680 -0.7158 -2.7522 -2.0669 2.0612 0.8667 4.9079 13.1358 0.6963 -4.3158 0.2764 -2.2512 0.1667 0.0676 0.0062 1.8629 -713.8251 -248.6607 -86.3163 -8.3983 -3.5915 -6.4462 -0.8467 0.2212 0.4126 -175.0667 -144.7639 -57.6580 -2.3691 0.1610 4.2065 0 -309.4022655 2.291E-9 3.051E-5 2.578367,-0.5321514,-2.0462156,-1.5367179,1.5324889,0.6444006 C01 [X(C6H10O1)] -0.0789121 -0.5877954 0.4668538 @ -0.000102424 0.000031688 0.000000986 0.000093753 0.000033759 -0.000027193 -0.000015238 -0.000037108 -0.000012034 0.000016380 0.000007051 0.000017850 -0.000090096 0.000003203 0.000001000 0.000035646 0.000012356 -0.000003415 0.000076609 -0.000047608 0.000034192 -0.000011225 -0.000005380 0.000001610 0.000002930 0.000007176 0.000001800 0.000000861 0.000004469 0.000001212 -0.000000296 -0.000018735 -0.000005162 -0.000000663 -0.000002200 -0.000007227 0.000028945 -0.000011532 0.000003668 -0.000011004 -0.000026553 0.000007430 -0.000007373 0.000008921 -0.000010403 -0.000018292 0.000018798 0.000004844 0.000001487 0.000021696 -0.000009157 88.06360000000001 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:2.3,4.3/rA:17OCCCC3C3CHHHHHHHHHH/rB:s1;s2;s3;s2;s4s5;s1;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000142383 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.06360000000001 0 1 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:2.3,4.3/rA:17OCCCC3C3CHHHHHHHHHH/rB:s1;s2;s3;s2;s4s5;s1;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10952.inp" -scrdir="/scratch/" chk=000142383-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 000142383 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 12 12 12 12 12 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 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 (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| 0.000120 0.000034 0.007060 0.002644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.431841e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 301.9725047579 90 208 90 27 27 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:2.3,4.3/rA:17OCCCC3C3CHHHHHHHHHH/rB:s1;s2;s3;s2;s4s5;s1;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.477843 0.000000 2.548283 1.565051 0.000000 3.679947 2.501413 1.564166 0.000000 2.433850 1.514936 2.426537 2.392581 0.000000 3.474252 2.382538 2.424176 1.522077 1.357072 0.000000 1.461960 2.444978 3.156769 4.599086 3.752286 4.722479 0.000000 2.104915 1.116256 2.231336 3.162453 2.181836 3.082251 2.596009 0.000000 3.203676 2.239087 1.103560 2.228877 3.310430 3.305963 3.379880 2.425181 0.000000 2.527447 2.170439 1.105688 2.200173 3.019772 3.029608 3.023653 3.017244 1.789504 0.000000 4.495860 3.148669 2.223722 1.108906 3.074993 2.175796 5.278947 3.485954 2.409694 3.043929 0.000000 4.307913 3.371852 2.236969 1.106582 3.214831 2.194758 5.209038 4.163444 2.876440 2.390385 1.774867 0.000000 2.779927 2.284230 3.470948 3.451568 1.093388 2.192161 4.131546 2.722420 4.322138 3.982526 4.079003 4.218573 0.000000 4.440655 3.437487 3.476803 2.305610 2.179233 1.095394 5.756749 4.079999 4.325631 4.008160 2.735445 2.666830 2.637828 0.000000 2.136790 2.708590 3.580529 4.999136 4.040403 5.088799 1.112225 2.372499 3.578175 3.738607 5.496764 5.766170 4.340740 6.125813 0.000000 2.061222 3.364391 4.119612 5.507612 4.484544 5.514983 1.101792 3.587841 4.424085 3.806582 6.273289 6.025239 4.691551 6.491181 1.806039 0.000000 2.143304 2.777357 2.898198 4.439039 4.195595 4.909371 1.110636 3.008584 2.913376 2.574361 5.076002 4.916760 4.795091 5.979079 1.805011 1.802060 0.000000 C6H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:2.3,4.3/rA:17OCCCC3C3CHHHHHHHHHH/rB:s1;s2;s3;s2;s4s5;s1;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 5.9748678 1.8006492 1.4830310 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= 1953 NPrTT= 9768 LenC2= 1925 LenP2D= 7258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.58D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -309.267813659588 -309.309486850067 -0.041673190479 -309.397684584451 -0.088197734384 -309.399125701424 -0.001441116973 -309.402072752431 -0.002947051007 -309.402174002713 -0.000101250281 -309.402187956471 -0.000013953759 -309.402189568905 -0.000001612434 -309.402259031322 -0.000069462417 -309.402259096935 -0.000000065613 -309.402259090411 0.000000006524 -309.402259103083 -0.000000012673 -309.402259104338 -0.000000001255 -309.402259104383 -0.000000000045 -309.402259104384 0.000000000000 -309.402259104 15 3.078118418529e+02 -1.324829325849e+03 4.056427201341e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9351066. IVT= 44116 IEndB= 44116 NGot= 939524096 MDV= 931093421 LenX= 931093421 LenY= 931084880 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= 4095 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9347663. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.15D-15 1.85D-09 XBig12= 1.03D+02 6.85D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.15D-15 1.85D-09 XBig12= 2.85D+01 1.68D+00. 51 vectors produced by pass 2 Test12= 3.15D-15 1.85D-09 XBig12= 9.66D-02 5.01D-02. 51 vectors produced by pass 3 Test12= 3.15D-15 1.85D-09 XBig12= 1.20D-05 4.22D-04. 22 vectors produced by pass 4 Test12= 3.15D-15 1.85D-09 XBig12= 6.10D-10 2.78D-06. 3 vectors produced by pass 5 Test12= 3.15D-15 1.85D-09 XBig12= 2.17D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 229 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.881 2.525 62.665 -3.179 -0.612 47.884 133.813 13.703 100.713 -8.345 -0.840 79.202 (Enter /mnt/data/applications/G09/g09/l716.exe) PT282.800S 2017-07-17T21:47:00.000+02:00 -18.75088 -9.94407 -9.92881 -9.89991 -9.89861 -9.89217 -9.89201 -0.91909 -0.75815 -0.64534 -0.63755 -0.59055 -0.51053 -0.47591 -0.44669 -0.43341 -0.38487 -0.38271 -0.37794 -0.33222 -0.32467 -0.30862 -0.30426 -0.30306 -0.25352 -0.21552 -0.19339 -0.02081 0.06972 0.09316 0.10238 0.11042 0.12028 0.13342 0.14515 0.15460 0.16141 0.17121 0.17726 0.19018 0.21444 0.22523 0.24467 0.25885 0.26600 0.28416 0.29423 0.30327 0.31017 0.32399 0.34526 0.35822 0.38139 0.38715 0.40917 0.41894 0.43385 0.44112 0.46347 0.48390 0.52110 0.56808 0.63031 0.67270 0.76424 0.84957 0.87265 0.88679 0.90622 0.95857 0.98090 1.02263 1.02936 1.03717 1.07134 1.10277 1.14607 1.15341 1.18120 1.21719 1.35193 1.41449 1.71729 22.38400 22.52058 22.55420 22.59759 22.65847 22.70829 41.53959 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C H H H H H H H H H H -0.274973 -0.036898 -0.463074 -0.463780 -0.239144 -0.202683 -0.513182 0.189850 0.215995 0.232871 0.218815 0.220217 0.248508 0.231907 0.196579 0.232790 0.206201 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 -0.274973 0.152952 -0.014208 -0.024747 0.009364 0.029224 0.122388 0.00000 8.52721836e-02 5.84864161e-01 4.69418885e-01 8.38811442e+01 2.52490806e+00 6.26652408e+01 -3.17891222e+00 -6.11666772e-01 4.78837046e+01 -24.4866 -14.1340 -6.5907 -0.0007 -0.0005 -0.0002 56.1777 99.3680 191.1313 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 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 54.3759 99.3381 191.1201 222.8762 328.9692 405.5126 468.4800 604.1886 735.7587 767.3192 819.6133 852.1372 917.7040 923.3794 953.5349 997.1178 1022.0121 1051.0324 1069.5563 1105.0781 1112.7316 1147.1497 1153.7172 1199.3772 1245.5308 1273.0726 1295.6266 1306.2744 1351.0288 1433.0514 1450.9049 1458.9092 1472.0630 1475.2121 1637.3688 2899.7129 2921.4456 2975.2476 2994.3005 3009.4573 3026.4715 3078.2250 3096.5976 3145.0057 3184.8250 2.0783 2.6367 1.2891 1.9914 2.8320 3.2351 2.9610 2.0096 1.9143 2.7615 2.1514 1.7926 2.4284 3.5729 1.3211 2.8585 1.9117 3.4536 2.0068 1.1753 1.2598 1.3036 1.3903 1.3379 1.2392 1.3326 1.6168 1.2715 1.7679 1.1345 1.0772 1.0655 1.0934 1.0520 6.3571 1.0826 1.0349 1.0615 1.1009 1.0654 1.0956 1.1042 1.0969 1.0875 1.1060 0.0036 0.0153 0.0277 0.0583 0.1806 0.3134 0.3829 0.4322 0.6106 0.9580 0.8515 0.7669 1.2050 1.7949 0.7077 1.6745 1.1765 2.2478 1.3526 0.8456 0.9191 1.0108 1.0904 1.1340 1.1327 1.2725 1.5991 1.2784 1.9012 1.3726 1.3361 1.3362 1.3960 1.3489 10.0416 5.3632 5.2043 5.5362 5.8155 5.6853 5.9123 6.1648 6.1973 6.3378 6.6094 0.2231 5.4501 0.8876 2.7727 2.9967 3.1130 10.0169 8.4391 28.8602 16.6606 8.0932 11.1786 9.1795 14.1186 2.8914 8.0866 14.2411 105.7812 11.0233 9.7380 1.3613 6.1427 8.4534 1.8619 2.1856 0.6460 3.8808 9.0075 31.1921 2.7053 6.7670 9.2200 8.0928 9.6941 3.1439 66.1658 89.2970 47.2633 65.3703 29.9244 32.3214 38.0048 36.4274 10.0883 20.2329 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.06 0.03 -0.05 -0.01 0.00 0.07 0.01 0.03 0.18 -0.02 -0.01 -0.16 -0.01 0.00 0.11 -0.04 -0.02 -0.03 0.00 -0.04 -0.08 -0.11 -0.04 0.04 0.21 -0.11 0.38 -0.17 0.26 0.33 0.20 0.08 -0.35 -0.23 -0.12 -0.33 0.00 0.00 0.19 -0.06 -0.03 -0.08 -0.10 -0.17 -0.12 0.07 0.01 -0.21 -0.01 -0.01 0.06 -0.02 -0.13 0.12 0.01 -0.09 0.06 -0.08 -0.04 0.07 -0.07 0.04 0.00 0.04 -0.02 -0.03 0.00 0.05 -0.08 0.11 0.18 -0.14 0.06 -0.12 0.08 -0.09 -0.07 0.10 -0.12 -0.03 0.09 -0.05 0.03 -0.01 -0.13 0.10 0.00 0.10 -0.04 -0.07 0.01 0.10 -0.15 0.09 0.58 -0.09 0.05 0.11 -0.01 0.28 0.09 -0.50 0.01 0.02 0.02 0.00 0.05 0.01 0.05 0.04 0.04 0.04 -0.02 0.02 -0.03 0.02 -0.02 -0.02 -0.02 -0.04 -0.06 -0.07 -0.04 0.00 0.05 0.01 0.08 0.02 0.07 0.06 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