Gaussian 09 GINC-KIMIK2019 CBGUSER 000290304 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 116.0737 0 1 AuxInfo=1/0/N:9,7,8,5,4,6,3,2,1/CRV:1.2,3.2/rA:19OOCCCCCC2C2HHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s6;s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9916.inp" -scrdir="/scratch/" chk=000290304.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000290304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 9 3 4 5 6 4 5 10 11 12 13 14 7 8 15 16 17 18 9 19 1.463 1.4644 1.4479 1.4543 1.5019 1.5135 1.0985 1.0877 1.0869 1.1032 1.1076 1.5261 1.4554 1.1184 1.0952 1.0998 1.0975 1.2043 1.0339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 4 4 5 1 1 3 3 11 2 2 2 3 3 13 2 2 2 7 7 8 6 6 6 16 16 17 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 5 10 5 10 10 11 12 11 12 12 3 13 14 13 14 14 7 8 15 8 15 15 16 17 18 17 18 18 114.6833 114.7379 114.1967 121.0072 120.655 114.3537 114.3129 114.2109 120.7259 121.2109 114.3351 103.0708 108.9242 110.1646 113.2702 111.0559 110.1171 102.6986 110.8492 108.1913 112.358 111.8726 110.5521 111.5278 110.9175 110.7884 107.9987 108.7093 106.7283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 6 8 6 8 8 9 8 9 9 19 9 19 1 1 1 1 -1 -1 -2 -2 179.9273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0094 180.2803 179.9666 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 6 6 6 5 5 5 5 5 10 10 1 1 1 4 4 4 10 10 10 2 2 2 8 8 8 15 15 15 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 5 5 5 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 3 13 14 7 8 15 11 12 11 12 2 13 14 2 13 14 2 13 14 16 17 18 16 17 18 16 17 18 174.1128 -65.3333 55.5464 173.9562 -65.8405 55.5301 -156.207 0.8077 0.0705 157.0852 -146.9871 95.4792 -29.0445 145.4284 27.8947 -96.6289 -12.2447 -129.7785 105.6979 179.0665 58.6438 -59.6959 59.9117 -60.511 -178.8507 -65.1291 174.4482 56.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 114 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= 2775 NPrTT= 14080 LenC2= 2641 LenP2D= 9492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00281 0.00424 0.01022 0.02218 0.02724 0.03197 0.03511 0.04687 0.05516 0.05701 0.05773 0.05934 0.06011 0.06710 0.07422 0.08011 0.10981 0.11638 0.12489 0.13648 0.14447 0.15743 0.15977 0.16027 0.16059 0.16287 0.19567 0.19879 0.22518 0.23963 0.25568 0.27426 0.29534 0.30097 0.31710 0.32004 0.32783 0.32903 0.33238 0.33755 0.33910 0.33997 0.34302 0.35079 0.35153 0.37337 0.38380 0.41337 0.42299 1.01479 RFO step: Lambda=-9.24943218D-08. 1 2 3 0.00245462 0.00000300 0.00000000 0.00000149 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.85872 2.86012 2.78659 2.79990 2.82614 2.85869 2.07354 2.07177 2.07371 2.09969 2.09653 2.90564 2.80102 2.10473 2.08511 2.08308 2.08412 2.33087 2.03155 1.97734 1.99843 1.99262 2.11853 2.06997 2.01314 2.00435 2.00161 2.08693 2.07785 2.02411 1.85760 1.93235 1.92544 1.92681 1.92606 1.89576 1.84768 1.95382 1.89586 1.96356 1.91567 1.88627 1.92814 1.91982 1.90987 1.90023 1.90647 1.89900 3.13253 3.14827 3.14138 3.14604 3.07248 -1.11627 0.98279 3.02827 -1.10953 0.97196 -2.69270 -0.02185 0.00638 2.67723 2.86006 0.76204 -1.33384 1.65502 -0.44300 -2.53887 -1.05753 3.12763 1.03176 -3.11779 1.06712 -1.01816 1.02620 -1.07208 3.12583 -1.07476 3.11015 1.02487 -0.00006 0.00003 0.00003 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00005 0.00003 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00006 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00005 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00002 -0.00004 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00015 0.00018 0.00001 -0.00002 -0.00008 -0.00012 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00003 -0.00005 -0.00005 0.00006 -0.00012 0.00012 -0.00006 -0.00004 0.00022 0.00001 -0.00011 -0.00010 0.00004 -0.00011 0.00002 0.00011 0.00017 -0.00021 0.00002 -0.00005 -0.00005 0.00003 -0.00003 0.00001 0.00009 -0.00003 -0.00006 0.00007 0.00000 -0.00001 0.00003 -0.00004 0.00005 -0.00004 0.00037 -0.00164 -0.00148 -0.00137 -0.00063 -0.00072 -0.00062 0.00039 -0.00002 0.00043 0.00002 0.00173 0.00168 0.00168 0.00161 0.00155 0.00155 0.00158 0.00152 0.00152 -0.00027 -0.00022 -0.00026 -0.00016 -0.00011 -0.00015 -0.00026 -0.00021 -0.00025 -0.00029 -0.00015 0.00008 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00001 -0.00008 0.00002 -0.00007 -0.00009 -0.00003 0.00002 0.00005 0.00005 0.00007 0.00010 0.00024 -0.00024 0.00024 0.00002 -0.00003 0.00001 0.00005 0.00036 -0.00029 -0.00012 0.00014 0.00004 -0.00003 -0.00013 -0.00002 -0.00006 0.00020 -0.00021 0.00011 0.00004 0.00006 -0.00015 0.00014 0.00011 0.00016 -0.00006 -0.00003 -0.00001 -0.00018 0.00000 0.00013 0.00020 -0.00052 -0.00180 -0.00183 -0.00168 0.00061 0.00061 0.00088 -0.00016 -0.00077 -0.00016 -0.00077 -0.00061 -0.00058 -0.00078 -0.00050 -0.00047 -0.00067 -0.00049 -0.00046 -0.00066 0.00055 0.00041 0.00057 0.00052 0.00038 0.00054 0.00040 0.00027 0.00042 -0.00014 0.00003 0.00008 -0.00004 -0.00010 -0.00008 0.00000 0.00001 0.00000 -0.00006 0.00001 -0.00010 -0.00009 -0.00001 -0.00001 0.00006 0.00004 0.00004 0.00005 0.00019 -0.00018 0.00012 0.00014 -0.00009 -0.00004 0.00026 0.00037 -0.00041 -0.00022 0.00017 -0.00007 -0.00001 -0.00003 0.00015 -0.00027 0.00022 -0.00025 0.00006 0.00006 0.00003 -0.00015 0.00023 0.00007 0.00011 0.00001 -0.00002 -0.00002 -0.00015 -0.00004 0.00018 0.00017 -0.00014 -0.00344 -0.00331 -0.00305 -0.00001 -0.00010 0.00026 0.00024 -0.00079 0.00027 -0.00076 0.00113 0.00110 0.00090 0.00111 0.00108 0.00088 0.00109 0.00106 0.00086 0.00028 0.00020 0.00031 0.00036 0.00027 0.00039 0.00015 0.00006 0.00017 2.85858 2.86015 2.78667 2.79986 2.82605 2.85861 2.07355 2.07178 2.07371 2.09963 2.09654 2.90553 2.80092 2.10472 2.08510 2.08314 2.08417 2.33091 2.03161 1.97752 1.99825 1.99274 2.11867 2.06988 2.01311 2.00461 2.00198 2.08652 2.07763 2.02428 1.85752 1.93234 1.92541 1.92696 1.92578 1.89598 1.84742 1.95388 1.89593 1.96359 1.91552 1.88650 1.92822 1.91993 1.90988 1.90021 1.90645 1.89884 3.13249 3.14845 3.14155 3.14590 3.06904 -1.11958 0.97973 3.02826 -1.10964 0.97222 -2.69247 -0.02264 0.00665 2.67648 2.86118 0.76313 -1.33294 1.65613 -0.44192 -2.53799 -1.05645 3.12869 1.03262 -3.11750 1.06732 -1.01784 1.02656 -1.07180 3.12622 -1.07462 3.11021 1.02504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000021 0.008207 0.002455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.213360e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 9 3 4 5 6 4 5 10 11 12 13 14 7 8 15 16 17 18 9 19 1.5128 1.5135 1.4746 1.4816 1.4955 1.5128 1.0973 1.0963 1.0974 1.1111 1.1094 1.5376 1.4822 1.1138 1.1034 1.1023 1.1029 1.2334 1.0751 -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|-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 5 1 1 4 4 5 1 1 3 3 11 2 2 2 3 3 13 2 2 2 7 7 8 6 6 6 16 16 17 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 5 10 5 10 10 11 12 11 12 12 3 13 14 13 14 14 7 8 15 8 15 15 16 17 18 17 18 18 113.293 114.5014 114.1684 121.3826 118.6005 115.3445 114.8406 114.6838 119.5723 119.0523 115.9729 106.4324 110.7156 110.3194 110.3979 110.3549 108.619 105.8641 111.9459 108.6248 112.5038 109.7596 108.0754 110.4743 109.9977 109.4273 108.8751 109.2326 108.8044 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 6 8 6 8 9 8 9 19 9 1 1 1 -1 -1 -2 179.4808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.3828 179.988 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 6 6 6 5 5 5 5 5 10 10 1 1 1 4 4 4 10 10 10 2 2 2 8 8 8 15 15 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 5 5 5 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 3 13 14 7 8 15 11 12 11 12 2 13 14 2 13 14 2 13 14 16 17 18 16 17 18 16 17 176.0402 -63.9575 56.3096 173.5071 -63.5715 55.6894 -154.2805 -1.252 0.3656 153.3941 163.8692 43.6614 -76.4233 94.8258 -25.382 -145.4666 -60.5921 179.2002 59.1155 -178.6362 61.1415 -58.3361 58.7969 -61.4255 179.097 -61.5794 178.1983 -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 0 116.0737 AuxInfo=1/0/N:9,7,8,5,4,6,3,2,1/CRV:1.2,3.2/rA:19OOCCCCCC2C2HHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s6;s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.593889 0.000000 1.463041 2.319125 0.000000 1.464351 3.670520 1.501909 0.000000 2.506907 1.447872 1.513541 2.624614 0.000000 4.824644 1.454333 3.680194 4.965283 2.443378 0.000000 5.893397 2.328053 4.614603 5.950889 3.684554 1.526098 0.000000 5.034519 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-0.00008 0.00017 0.00445 0.00087 -0.00044 0.00114 0.00288 0.01300 0.01106 -0.00249 0.00082 0.00526 0.00254 0.07372 0.06331 0.07932 -0.00008 -0.03024 -0.00581 0.02275 0.00966 -0.00645 -0.00969 0.00549 0.02274 -0.00018 0.00193 0.00681 0.00426 0.00783 -0.00452 0.00536 -0.01814 -0.01055 0.04684 0.03853 0.58048 -0.27866 -0.22507 0.02262 0.15784 -0.10024 -0.48496 -0.47345 -0.38022 0.00449 -0.09260 0.59486 -0.66353 -1.40526 -0.33381 -0.85235 -0.06639 -1.36612 0.19683 0.14932 0.04153 -0.53126 0.06879 0.05687 -0.24612 0.14985 0.42915 0.26674 0.67406 0.03141 0.50826 0.02993 -1.48931 1.08294 -2.62387 -1.08245 -0.24999 -0.14593 -0.38316 -0.61267 -0.33827 0.43745 -1.94036 0.42502 0.31116 -1.24073 -1.43725 0.45836 0.17236 -0.15576 0.19253 -0.45243 -0.39449 -0.22292 0.17076 0.35907 -0.16887 0.00981 -3.55240 0.00244 -0.13562 -0.11709 0.04295 -0.04804 0.12246 -0.07382 0.07808 -0.09402 -0.00208 -0.00495 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13266 0.85901 0.97317 0.95009 1.04786 1.01293 1.28273 0.28533 0.30669 0.43971 1.13239 0.85933 0.94521 0.91697 0.96221 1.24122 1.21762 0.17302 0.41519 0.40958 1.17441 0.81405 0.77043 0.51816 0.85334 0.78229 0.93797 -0.00642 0.07046 0.15307 1.17434 0.81426 0.76616 0.59038 0.90970 0.77659 0.93539 0.11699 0.10392 0.18663 1.17437 0.81414 0.75213 0.60666 0.79849 0.90618 0.90702 0.02341 0.16128 0.12588 1.17439 0.81409 0.74874 0.55535 0.76535 0.89244 0.92588 0.00646 0.06511 0.13567 1.17421 0.81429 0.72888 0.69018 0.91457 0.89196 0.91885 0.19446 0.17633 0.20739 1.17455 0.81391 0.76303 0.23739 0.82672 0.93908 0.79933 0.13336 -0.05767 0.13987 1.17450 0.81402 0.74339 0.53507 0.81156 0.97008 0.80656 0.22221 0.18082 0.24615 0.51160 0.22637 0.51917 0.25387 0.51952 0.25699 0.51786 0.28586 0.50956 0.25225 0.50981 0.27960 0.51192 0.27183 0.50826 0.25012 0.51087 0.25430 0.51759 0.18954 -0.7978 -1.4826 -1.8569 2.5065 -50.6543 -53.1306 -53.2826 -6.3978 -2.8912 -0.8652 1.7015 -0.7748 -0.9267 -6.3978 -2.8912 -0.8652 19.1217 14.1457 -13.8090 -19.6720 -14.2838 -11.1915 6.5268 -4.3282 -4.5565 -8.4366 -1600.1315 -371.4177 -129.9776 -103.0698 -77.0864 -81.7838 8.5194 -54.9066 4.0015 -321.0502 -305.3833 -97.8148 -12.6793 -26.0469 -9.9593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,7,8,5,4,6,3,2,1/CRV:1.2,3.2/rA:19OOCCCCCC2C2HHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s6;s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.765039 0.000000 1.512771 2.392685 0.000000 1.513511 3.357288 1.495532 0.000000 2.544606 1.474600 1.512756 2.623224 0.000000 4.992408 1.481642 3.753573 4.711636 2.469335 0.000000 6.159013 2.409350 4.789181 5.595144 3.765400 1.537596 0.000000 5.447389 2.456381 4.306920 5.535936 2.987413 1.482233 2.511140 0.000000 6.071751 3.542673 5.052765 6.397786 3.817277 2.715649 3.600297 1.233443 0.000000 2.202656 2.713760 1.097272 2.238687 2.216645 4.095387 4.970126 4.475624 5.100112 0.000000 2.210610 4.104511 2.248758 1.096332 3.573922 5.533391 6.243628 6.380647 7.235861 2.561885 0.000000 2.209550 3.485453 2.243818 1.097363 2.835813 4.657003 5.509529 5.650496 6.611695 3.165792 1.860084 0.000000 2.700548 2.137318 2.166715 2.736445 1.111106 2.776681 4.104618 3.446943 4.318172 3.122311 3.808942 2.540124 0.000000 2.947097 2.131077 2.164907 3.474019 1.109436 2.710226 4.136269 2.628689 3.136902 2.572057 4.388263 3.804190 1.803481 0.000000 5.094116 2.118917 4.079391 4.823361 2.682429 1.113773 2.182343 2.112328 3.239209 4.664926 5.748225 4.536767 2.519503 2.998531 0.000000 7.094767 3.386380 5.777945 6.600682 4.621094 2.183702 1.103391 2.771538 3.674624 5.991578 7.298465 6.444851 4.844834 4.859369 2.535006 0.000000 6.350789 2.656994 4.884181 5.797191 4.076015 2.176825 1.102317 2.784062 3.692351 4.817979 6.315159 5.898803 4.659293 4.366224 3.096990 1.794304 0.000000 6.163173 2.624926 4.834994 5.358251 3.980978 2.169928 1.102871 3.451749 4.613707 5.111048 5.932878 5.136790 4.174336 4.602720 2.500233 1.798749 1.793090 0.000000 6.759234 4.552456 5.843179 7.241177 4.691614 3.790695 4.606780 2.308479 1.075052 5.808988 8.065165 7.518397 5.202766 3.861857 4.270603 4.585305 4.605628 5.649274 0.000000 3.2442045 0.7597877 0.6430278 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= 109 109 109 109 109 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 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= 2775 NPrTT= 14080 LenC2= 2641 LenP2D= 9450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.94D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.346314395645 -422.391679230278 -0.045364834633 -422.471148212404 -0.079468982126 -422.482151669576 -0.011003457171 -422.486160230354 -0.004008560778 -422.486880320186 -0.000720089832 -422.486935147136 -0.000054826950 -422.486938507214 -0.000003360078 -422.486902357698 0.000036149516 -422.486902424362 -0.000000066664 -422.486902427627 -0.000000003265 -422.486902441117 -0.000000013490 -422.486902442872 -0.000000001755 -422.486902443022 -0.000000000150 -422.486902443050 -0.000000000028 -422.486902443051 0.000000000000 -422.486902443 16 4.209649563534e+02 -1.832897884494e+03 5.664325792222e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19649140. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.13860767e-01 -5.83297822e-01 -7.30545581e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006221761 0.035101049 0.013186085 0.003083949 -0.007699518 0.008182568 -0.001219435 -0.007184751 -0.006946047 0.007064488 -0.011074397 -0.000248536 -0.001287285 -0.001039533 0.004691702 0.002306399 -0.013366737 -0.000570230 -0.008735943 -0.006507586 0.000766776 0.012343351 -0.037123202 -0.010417643 -0.008448096 0.021431225 0.002869802 0.000192584 -0.002057017 -0.002588825 0.003481595 -0.005923365 0.003488333 -0.002151730 -0.001899495 -0.008593550 0.003165880 0.001671904 -0.005509186 0.002806751 0.001881739 -0.000832050 -0.004645551 0.000762328 0.002171333 -0.005356141 -0.000000348 -0.002572375 0.001005503 0.004022128 0.001271697 0.002791524 -0.002417776 -0.003276500 -0.012619604 0.031423353 0.004926646 0.037123202 0.010126090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -422.498551948169 -422.498665073270 -0.000113125101 -422.498664649617 0.000000423653 -422.498665769538 -0.000001119921 -422.498703255260 -0.000037485723 -422.498702619705 0.000000635556 -422.498703384058 -0.000000764354 -422.498703385307 -0.000000001249 -422.498703393483 -0.000000008176 -422.498703394142 -0.000000000658 -422.498703394168 -0.000000000027 -422.498703394164 0.000000000004 -422.498703394 12 4.204159472810e+02 -1.819859183136e+03 5.602467497415e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19648252. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.774983 -18.774162 -9.984510 -9.958088 -9.950526 -9.949716 -9.921270 -9.915231 -9.897371 -0.962708 -0.940590 -0.732312 -0.678749 -0.652046 -0.601359 -0.580922 -0.536619 -0.490364 -0.460847 -0.451292 -0.443741 -0.423686 -0.386702 -0.370997 -0.353813 -0.341773 -0.331474 -0.326114 -0.292409 -0.274065 -0.253211 -0.245286 -0.220930 -0.215448 -0.024935 -0.000982 0.024148 0.035549 0.081300 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-0.06947 -0.03500 -0.47776 0.50651 -0.11655 -0.44279 -0.23157 0.24897 -1.84138 -0.37262 2.17199 0.83147 -0.31204 0.23606 0.08461 -2.14975 -0.10977 -0.28481 0.17385 -0.07616 0.61655 -1.15508 -0.77740 0.26441 0.01543 0.12912 0.03992 0.19710 -0.63430 -0.34147 -0.07265 0.55724 -0.95999 -2.28586 -2.43495 -0.10675 -0.15425 -0.10245 0.03191 -0.05332 0.10179 -0.06223 -0.05066 -0.12173 -0.00332 -0.00880 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13277 0.85893 0.98004 0.96395 1.04620 0.94948 1.30183 0.32702 0.28410 0.45959 1.13245 0.85930 0.94811 0.92800 0.97055 1.18262 1.24027 0.20578 0.38056 0.42616 1.17443 0.81404 0.76724 0.51612 0.80300 0.82042 0.93744 -0.01917 0.08078 0.14285 1.17442 0.81424 0.76716 0.59704 0.90043 0.73199 0.96012 0.13445 0.06414 0.20645 1.17440 0.81413 0.74970 0.62341 0.82283 0.85531 0.91786 0.03450 0.14576 0.14932 1.17444 0.81409 0.74697 0.56662 0.75537 0.88327 0.91937 0.01425 0.06040 0.13402 1.17424 0.81431 0.72817 0.69700 0.91184 0.87231 0.93022 0.18973 0.15562 0.22010 1.17459 0.81398 0.76380 0.27761 0.82758 0.90858 0.79317 0.11009 -0.03232 0.14968 1.17455 0.81411 0.74237 0.56619 0.81750 0.92904 0.80078 0.22031 0.17911 0.24980 0.51534 0.23712 0.51379 0.26189 0.51341 0.26828 0.51243 0.29044 0.51102 0.26225 0.51145 0.27626 0.50797 0.27501 0.50753 0.25415 0.50856 0.25870 0.49821 0.22081 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.303912 -0.273797 -0.037156 -0.350450 -0.287238 -0.068787 -0.693535 0.213244 -0.493758 0.247544 0.224324 0.218312 0.197128 0.226728 0.212289 0.217024 0.238326 0.232734 0.280981 0.00000 -6.55988328e-01 -5.22968749e-01 -2.05988094e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6674 -1.3293 -0.5236 2.1957 -56.1506 -51.6318 -52.3540 -8.1186 1.7075 2.4662 -2.7718 1.7470 1.0248 -8.1186 1.7075 2.4662 -18.8958 11.7810 -6.8640 -18.8266 -21.0716 5.3282 8.2870 -1.7999 -0.1389 -3.1296 -1791.3781 -396.9208 -106.5579 -145.0423 -16.5232 -64.0705 8.5894 -23.2246 -1.3639 -317.7893 -302.6046 -95.2485 9.9276 -20.0086 -0.7919 0 -422.4987034 5.807E-9 2.863E-5 -2.0607964,1.298855,0.7619414,-6.0360142,1.2695208,1.833566 C01 [X(C7H10O2)] -0.6559883 -0.5229687 -0.2059881 @ -0.000065179 0.000015817 0.000012335 -0.000040382 -0.000052490 -0.000015828 0.000065608 -0.000001936 -0.000005297 0.000041489 0.000029206 -0.000064225 0.000046621 0.000016238 -0.000043138 -0.000017285 0.000065200 0.000023575 0.000020944 0.000054297 -0.000016461 0.000023634 -0.000065657 -0.000011724 -0.000006518 0.000018039 0.000019964 -0.000002131 -0.000013347 0.000003927 -0.000035296 -0.000005830 0.000035432 -0.000036305 -0.000023813 0.000015689 0.000003589 -0.000009887 0.000003012 0.000008738 0.000001236 0.000016321 -0.000000858 -0.000022935 -0.000001334 0.000001285 -0.000002728 0.000002102 -0.000005390 -0.000014279 0.000018784 0.000010307 -0.000012181 0.000007896 -0.000012870 0.000025050 -0.000001029 116.0737 AuxInfo=1/0/N:9,7,8,5,4,6,3,2,1/CRV:1.2,3.2/rA:19OOCCCCCC2C2HHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s6;s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000290304 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:9,7,8,5,4,6,3,2,1/CRV:1.2,3.2/rA:19OOCCCCCC2C2HHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s6;s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10617.inp" -scrdir="/scratch/" chk=000290304-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 000290304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000119 0.000033 0.041764 0.013259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.331119e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 416.6977954513 110 256 110 34 34 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 0 116.0737 AuxInfo=1/0/N:9,7,8,5,4,6,3,2,1/CRV:1.2,3.2/rA:19OOCCCCCC2C2HHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s6;s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.765040 0.000000 1.512771 2.392685 0.000000 1.513512 3.357288 1.495531 0.000000 2.544607 1.474599 1.512757 2.623224 0.000000 4.992408 1.481642 3.753573 4.711635 2.469334 0.000000 6.159013 2.409351 4.789181 5.595143 3.765399 1.537596 0.000000 5.447390 2.456381 4.306921 5.535936 2.987413 1.482233 2.511140 0.000000 6.071751 3.542672 5.052765 6.397786 3.817276 2.715648 3.600298 1.233443 0.000000 2.202656 2.713760 1.097272 2.238687 2.216646 4.095387 4.970127 4.475626 5.100112 0.000000 2.210610 4.104511 2.248758 1.096332 3.573922 5.533391 6.243628 6.380647 7.235860 2.561885 0.000000 2.209551 3.485452 2.243818 1.097362 2.835813 4.657002 5.509528 5.650496 6.611695 3.165792 1.860084 0.000000 2.700549 2.137318 2.166716 2.736445 1.111106 2.776681 4.104618 3.446943 4.318171 3.122312 3.808942 2.540124 0.000000 2.947097 2.131077 2.164907 3.474019 1.109436 2.710226 4.136269 2.628690 3.136902 2.572058 4.388262 3.804189 1.803481 0.000000 5.094117 2.118917 4.079391 4.823361 2.682428 1.113773 2.182342 2.112328 3.239209 4.664926 5.748224 4.536767 2.519503 2.998530 0.000000 7.094767 3.386380 5.777945 6.600681 4.621093 2.183702 1.103391 2.771538 3.674624 5.991578 7.298464 6.444850 4.844834 4.859369 2.535006 0.000000 6.350789 2.656994 4.884181 5.797190 4.076014 2.176825 1.102317 2.784063 3.692351 4.817980 6.315159 5.898803 4.659292 4.366224 3.096990 1.794304 0.000000 6.163174 2.624927 4.834994 5.358251 3.980978 2.169928 1.102871 3.451748 4.613707 5.111048 5.932878 5.136790 4.174336 4.602720 2.500232 1.798748 1.793089 0.000000 6.759234 4.552456 5.843180 7.241177 4.691614 3.790695 4.606780 2.308479 1.075052 5.808989 8.065165 7.518397 5.202766 3.861858 4.270603 4.585305 4.605628 5.649274 0.000000 C7H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,7,8,5,4,6,3,2,1/CRV:1.2,3.2/rA:19OOCCCCCC2C2HHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s6;s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;;; 3.2442044 0.7597877 0.6430278 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= 2775 NPrTT= 14080 LenC2= 2641 LenP2D= 9450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.94D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.370136008307 -422.412142139713 -0.042006131406 -422.482159998634 -0.070017858921 -422.490806263189 -0.008646264555 -422.497461043724 -0.006654780535 -422.498588488051 -0.001127444327 -422.498661665390 -0.000073177339 -422.498669780813 -0.000008115423 -422.498670653767 -0.000000872954 -422.498710780281 -0.000040126514 -422.498710830069 -0.000000049787 -422.498710826909 0.000000003160 -422.498710834212 -0.000000007303 -422.498710834539 -0.000000000327 -422.498710834555 -0.000000000017 -422.498710834567 -0.000000000011 -422.498710835 16 4.204159381657e+02 -1.819859221643e+03 5.602467771912e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19648436. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19642738. 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= 6105 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= 4.31D-15 1.67D-09 XBig12= 1.09D+02 4.69D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.31D-15 1.67D-09 XBig12= 7.12D+01 1.55D+00. 57 vectors produced by pass 2 Test12= 4.31D-15 1.67D-09 XBig12= 4.12D-01 9.15D-02. 57 vectors produced by pass 3 Test12= 4.31D-15 1.67D-09 XBig12= 1.72D-04 1.61D-03. 31 vectors produced by pass 4 Test12= 4.31D-15 1.67D-09 XBig12= 1.59D-08 1.40D-05. 3 vectors produced by pass 5 Test12= 4.31D-15 1.67D-09 XBig12= 7.06D-13 9.65D-08. 1 vectors produced by pass 6 Test12= 4.31D-15 1.67D-09 XBig12= 2.25D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 263 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.912 11.604 85.389 -3.470 -4.314 56.952 132.299 26.532 159.827 -10.374 -10.287 92.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT411.400S 2018-04-12T13:03:39.000+02:00 -18.77498 -18.77416 -9.98451 -9.95809 -9.95053 -9.94971 -9.92127 -9.91524 -9.89737 -0.96271 -0.94059 -0.73231 -0.67875 -0.65205 -0.60136 -0.58092 -0.53662 -0.49036 -0.46085 -0.45129 -0.44374 -0.42369 -0.38670 -0.37100 -0.35381 -0.34177 -0.33147 -0.32611 -0.29241 -0.27406 -0.25321 -0.24529 -0.22093 -0.21545 -0.02494 -0.00099 0.02415 0.03555 0.08130 0.09608 0.10177 0.10441 0.10745 0.12081 0.13046 0.14540 0.15040 0.16268 0.17465 0.18224 0.18899 0.20207 0.20891 0.21887 0.24826 0.26543 0.27197 0.27626 0.28314 0.29559 0.31097 0.31585 0.33027 0.34343 0.35903 0.37170 0.40236 0.41543 0.41588 0.43571 0.44322 0.48028 0.51514 0.52813 0.56619 0.59470 0.67133 0.77408 0.78867 0.82682 0.84409 0.85164 0.86556 0.88142 0.90911 0.94357 0.96079 1.00863 1.01482 1.05013 1.08879 1.09059 1.10943 1.14435 1.14967 1.23799 1.26194 1.30694 1.32917 1.59966 1.73589 22.33725 22.41256 22.55293 22.57587 22.60573 22.62658 22.74924 41.47275 41.52572 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 O C C C C C C C H H H H H H H H H H -0.303921 -0.273794 -0.037149 -0.350431 -0.287245 -0.068816 -0.693543 0.213225 -0.493743 0.247541 0.224324 0.218300 0.197149 0.226729 0.212304 0.217025 0.238326 0.232740 0.280980 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.303921 -0.273794 0.210392 0.092192 0.136632 0.143488 -0.005452 0.213225 -0.212762 0.00000 6.80912014e-01 -5.01004952e-01 1.77741776e-01 9.39119853e+01 1.16043340e+01 8.53888784e+01 -3.46973015e+00 -4.31423961e+00 5.69520955e+01 -9.3139 -2.1466 -0.0002 0.0005 0.0008 10.3272 37.0014 47.0590 111.2384 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 36.7993 46.9106 111.2227 114.6705 178.1071 199.7269 239.6424 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