Gaussian 09 GINC-KIMIK2020 CBGUSER 000252690 EM64L-G09RevD.01 15-Feb-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 152.1058 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s1s3;s1;s2s3;s5s6;s3;s4;s8;s9s10;s5;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21240.inp" -scrdir="/scratch/" chk=000252690.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 000252690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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 R20 R21 1 1 2 3 3 3 4 5 5 6 7 8 8 9 9 10 10 11 12 12 12 4 5 6 4 6 8 9 7 12 7 13 10 14 11 15 11 16 17 18 19 20 1.3944 1.3948 1.214 1.4004 1.4869 1.4074 1.4047 1.3446 1.4812 1.4694 1.0904 1.3919 1.0949 1.3917 1.0871 1.4069 1.0888 1.0914 1.1035 1.1035 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 A33 A34 4 4 4 6 1 1 3 1 1 7 2 2 3 5 5 6 3 3 10 4 4 11 8 8 11 9 9 10 5 5 5 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 6 8 8 3 9 9 7 12 12 3 7 7 6 13 13 10 14 14 11 15 15 11 16 16 10 17 17 18 19 20 19 20 20 117.9599 120.3088 117.9399 121.7513 122.4268 114.604 122.9692 123.039 107.8947 129.0663 122.8657 123.6062 113.5281 122.7374 121.9738 115.2888 120.2207 118.4809 121.2984 117.6122 120.2395 122.1482 120.4118 120.0296 119.5586 120.8461 119.621 119.5329 111.464 111.4636 112.0922 106.3945 107.5701 107.5708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D41 D42 D43 D44 D45 D46 5 5 4 4 6 6 8 8 4 4 8 8 4 4 6 6 1 1 3 3 1 1 12 12 1 1 1 7 7 7 2 2 3 3 3 3 14 14 4 4 15 15 8 8 16 16 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 4 4 5 5 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 12 12 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 3 9 7 12 1 9 1 9 2 7 2 7 10 14 10 14 11 15 11 15 6 13 6 13 18 19 20 18 19 20 5 13 5 13 11 16 11 16 10 17 10 17 9 17 9 17 -0.0045 179.9969 0.0047 -179.9974 0.0048 -179.9967 -179.9962 0.0023 -179.9892 -0.0048 0.0119 179.9963 -0.0014 179.9988 179.9976 -0.0023 179.9969 -0.0028 -0.0017 179.9986 -0.0053 179.9957 179.9973 -0.0017 59.3609 -59.3556 -179.9977 -120.6414 120.6422 0.0 179.9893 -0.0116 0.0051 -179.9959 0.0 -179.9998 179.9999 0.0 0.0003 -179.9989 179.9999 0.0008 0.0005 179.9997 -179.9996 -0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3726 LenP2D= 13387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.71D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01014 0.01057 0.01310 0.01660 0.01767 0.01850 0.01998 0.02005 0.02057 0.02063 0.02098 0.02107 0.02123 0.02145 0.02379 0.07432 0.07509 0.14505 0.16000 0.16000 0.16000 0.16000 0.16006 0.16016 0.16417 0.21551 0.22002 0.22770 0.24508 0.24639 0.25012 0.25018 0.26031 0.31569 0.33301 0.33346 0.33602 0.33938 0.34254 0.34649 0.34751 0.34962 0.35127 0.35665 0.40050 0.41524 0.44024 0.44490 0.44948 0.46054 0.46298 0.48113 0.53716 0.76850 RFO step: Lambda=-1.40464398D-06. 1 2 3 0.00085820 0.00000126 0.00000000 0.00000138 0.00000090 0.00000090 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A34 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 D41 D42 D43 D44 D45 D46 2.66882 2.65484 2.40986 2.68111 2.81734 2.68312 2.66707 2.59673 2.83600 2.77448 2.06541 2.65518 2.06947 2.65960 2.06722 2.68813 2.06884 2.06976 2.08839 2.08840 2.08014 2.07603 2.10056 2.06394 2.11869 2.12247 2.03075 2.12996 2.12707 1.93892 2.21720 2.13999 2.14786 1.99533 2.14491 2.08282 2.05546 2.10434 2.04788 2.13096 2.06994 2.08490 2.12835 2.09393 2.09856 2.09070 2.10426 2.08509 2.09383 1.93052 1.93054 1.92791 1.87284 1.90039 1.90040 -0.00015 3.14135 0.00015 -3.14137 -0.00024 3.14144 3.14146 -0.00004 3.14070 0.00059 -0.00100 -3.14111 0.00004 3.14157 -3.14145 0.00008 -3.14148 0.00008 0.00003 3.14158 0.00026 -3.14144 -3.14141 0.00007 1.03628 -1.03631 3.14157 -2.10524 2.10536 0.00005 -3.14071 0.00099 -0.00061 3.14109 -0.00001 3.14157 -3.14154 0.00004 0.00000 3.14158 -3.14156 0.00002 -0.00001 -3.14158 -3.14158 0.00002 0.00005 -0.00062 0.00003 0.00001 0.00003 -0.00001 -0.00006 0.00002 -0.00018 -0.00012 -0.00008 -0.00010 0.00002 0.00002 -0.00006 -0.00003 -0.00002 -0.00002 0.00004 0.00004 0.00002 0.00006 -0.00006 -0.00008 0.00015 -0.00008 -0.00010 0.00018 0.00016 -0.00013 -0.00003 -0.00012 0.00008 0.00004 -0.00012 0.00010 0.00002 -0.00004 0.00003 0.00001 -0.00017 0.00014 0.00003 0.00007 -0.00006 -0.00001 0.00004 -0.00001 -0.00002 0.00006 0.00006 0.00012 -0.00006 -0.00009 -0.00009 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00014 0.00032 -0.00003 -0.00026 -0.00003 -0.00007 0.00004 0.00009 -0.00036 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 -0.00009 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00001 -0.00005 -0.00003 0.00009 -0.00006 0.00004 0.00002 0.00003 0.00012 -0.00015 -0.00016 -0.00005 0.00021 -0.00011 -0.00019 0.00030 0.00001 -0.00011 0.00010 0.00000 0.00005 -0.00005 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00007 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00003 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00135 0.00003 0.00010 0.00021 0.00001 -0.00010 0.00006 -0.00053 -0.00025 -0.00021 -0.00021 0.00006 0.00008 -0.00014 -0.00004 -0.00003 -0.00004 0.00014 0.00013 0.00006 0.00018 -0.00013 -0.00034 0.00047 -0.00030 -0.00047 0.00076 0.00054 -0.00046 -0.00008 -0.00050 0.00029 0.00022 -0.00051 0.00053 -0.00001 -0.00018 0.00015 0.00003 -0.00072 0.00071 0.00002 0.00030 -0.00033 0.00003 0.00018 -0.00006 -0.00012 0.00039 0.00033 0.00073 -0.00034 -0.00058 -0.00059 0.00059 0.00089 -0.00058 -0.00082 0.00088 0.00056 0.00048 0.00016 0.00334 -0.00220 0.00375 -0.00179 -0.00013 0.00009 -0.00053 -0.00031 -0.00040 -0.00027 -0.00010 0.00003 -0.00096 -0.00055 -0.00068 -0.00027 0.00012 0.00009 0.00013 -0.00014 -0.00017 -0.00013 -0.00329 -0.00369 0.00228 0.00187 0.00005 0.00009 -0.00019 -0.00014 0.00001 0.00005 -0.00013 -0.00008 0.00002 -0.00003 -0.00003 -0.00008 0.00014 -0.00149 0.00035 0.00008 -0.00005 -0.00003 -0.00016 0.00010 -0.00045 -0.00060 -0.00026 -0.00024 0.00005 0.00006 -0.00017 -0.00013 -0.00006 -0.00005 0.00010 0.00009 0.00005 0.00017 -0.00018 -0.00038 0.00056 -0.00036 -0.00043 0.00078 0.00058 -0.00035 -0.00023 -0.00066 0.00024 0.00042 -0.00063 0.00034 0.00029 -0.00017 0.00004 0.00012 -0.00072 0.00076 -0.00004 0.00031 -0.00032 0.00001 0.00017 -0.00007 -0.00010 0.00040 0.00034 0.00066 -0.00035 -0.00055 -0.00056 0.00058 0.00088 -0.00057 -0.00081 0.00086 0.00055 0.00047 0.00016 0.00329 -0.00217 0.00369 -0.00177 -0.00013 0.00009 -0.00052 -0.00031 -0.00040 -0.00027 -0.00010 0.00003 -0.00095 -0.00054 -0.00067 -0.00026 0.00012 0.00008 0.00013 -0.00014 -0.00017 -0.00013 -0.00324 -0.00364 0.00225 0.00185 0.00004 0.00009 -0.00018 -0.00014 0.00001 0.00005 -0.00013 -0.00008 0.00002 -0.00003 -0.00003 -0.00008 2.66896 2.65335 2.41021 2.68119 2.81729 2.68309 2.66690 2.59684 2.83555 2.77388 2.06515 2.65493 2.06952 2.65966 2.06706 2.68800 2.06878 2.06971 2.08849 2.08849 2.08020 2.07621 2.10038 2.06356 2.11925 2.12212 2.03032 2.13075 2.12764 1.93857 2.21698 2.13933 2.14810 1.99575 2.14428 2.08316 2.05574 2.10418 2.04792 2.13108 2.06922 2.08565 2.12831 2.09424 2.09824 2.09070 2.10443 2.08502 2.09374 1.93092 1.93088 1.92857 1.87249 1.89985 1.89984 0.00043 -3.14095 -0.00042 3.14100 0.00063 -3.14119 -3.14125 0.00012 -3.13919 -0.00158 0.00269 3.14031 -0.00010 -3.14153 3.14121 -0.00022 3.14131 -0.00019 -0.00007 -3.14157 -0.00069 3.14120 3.14111 -0.00019 1.03640 -1.03622 -3.14148 -2.10537 2.10519 -0.00007 3.13923 -0.00265 0.00164 -3.14025 0.00003 -3.14153 3.14146 -0.00010 0.00000 -3.14155 3.14150 -0.00006 0.00002 3.14157 3.14157 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000620 0.000086 0.004011 0.000858 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.611859e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 5 5 6 7 8 8 9 9 10 10 11 12 12 12 4 5 6 4 6 8 9 7 12 7 13 10 14 11 15 11 16 17 18 19 20 1.4123 1.4049 1.2752 1.4188 1.4909 1.4198 1.4114 1.3741 1.5007 1.4682 1.093 1.4051 1.0951 1.4074 1.0939 1.4225 1.0948 1.0953 1.1051 1.1051 1.1008 -DE/DX = 0.0|-DE/DX = -0.0006|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 A34 4 4 4 6 1 1 3 1 1 7 2 2 3 5 5 6 3 3 10 4 4 11 8 8 11 9 9 10 5 5 5 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 6 8 8 3 9 9 7 12 12 3 7 7 6 13 13 10 14 14 11 15 15 11 16 16 10 17 17 18 19 20 19 20 20 118.948 120.3533 118.2549 121.3918 121.6088 116.3533 122.0379 121.8719 111.0917 127.0364 122.6125 123.0634 114.324 122.8941 119.3369 117.769 120.5701 117.3349 122.095 118.599 119.4558 121.9452 119.9731 120.2387 119.7882 120.565 119.4671 119.9679 110.6109 110.6118 110.4612 107.3056 108.8845 108.8847 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 D41 D42 D43 D44 D45 5 5 4 4 6 6 8 8 4 4 8 8 4 4 6 6 1 1 3 3 1 1 12 12 1 1 1 7 7 7 2 2 3 3 3 3 14 14 4 4 15 15 8 8 16 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 4 4 5 5 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 12 12 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 3 9 7 12 1 9 1 9 2 7 2 7 10 14 10 14 11 15 11 15 6 13 6 13 18 19 20 18 19 20 5 13 5 13 11 16 11 16 10 17 10 17 9 17 9 -0.0089 -180.0136 0.0086 180.0125 -0.0136 -180.0086 -180.0075 -0.0025 -180.0511 0.0338 -0.0573 180.0275 0.0021 -180.0014 180.0082 0.0048 180.0063 0.0043 0.0015 -180.0004 0.0149 180.0085 180.0103 0.004 59.3747 -59.376 -180.0011 -120.6212 120.6282 0.003 180.0503 0.0566 -0.035 -180.0288 -0.0007 -180.0015 180.0029 0.0021 -0.0001 -180.0009 180.0019 0.0012 -0.0003 180.0005 180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,10,11,8,9,7,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s1s3;s1;s2s3;s5s6;s3;s4;s8;s9s10;s5;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.114462 0.000000 2.449433 2.375683 0.000000 1.394398 3.619892 1.400417 0.000000 1.394792 3.580074 2.799732 2.390300 0.000000 2.900456 1.214032 1.486881 2.504725 2.470617 0.000000 2.408001 2.368035 2.472687 2.783619 1.344615 1.469370 0.000000 3.706810 2.891754 1.407409 2.406022 4.205428 2.528648 3.793535 0.000000 2.355548 4.834522 2.464843 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2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S 1.13230 0.85933 0.94949 0.89716 0.99906 1.20029 1.25319 0.13955 0.36930 0.45347 1.13243 0.85925 0.97109 0.83838 1.33952 1.08262 0.98865 0.44755 0.19690 0.35049 1.17427 0.81381 0.75202 0.44173 0.93662 0.90398 0.80494 -0.05503 -0.19125 0.24676 1.17439 0.81372 0.77442 0.32317 0.78654 0.94794 0.82372 0.01953 -0.03640 0.19762 1.17451 0.81387 0.78479 0.27376 0.80509 0.92291 0.78699 -0.14529 -0.00395 0.19441 1.17445 0.81387 0.78834 0.25385 0.93553 0.88394 0.72481 0.03845 0.07591 0.16435 1.17427 0.81403 0.74539 0.53369 0.93458 0.91958 0.81316 0.21168 0.06910 0.26934 1.17437 0.81400 0.75518 0.55584 0.91689 0.96755 0.73643 0.04897 0.17627 0.21394 1.17431 0.81407 0.75134 0.52933 0.91828 0.94554 0.78105 0.03299 0.17936 0.23905 1.17437 0.81413 0.75363 0.52678 0.94816 0.91611 0.76289 0.14339 -0.03277 0.24202 1.17441 0.81412 0.75840 0.52305 0.93673 0.93273 0.74384 0.07078 0.01229 0.23617 1.17414 0.81430 0.72449 0.72661 0.89431 0.92387 0.93939 0.16635 0.20881 0.22268 0.50859 0.22726 0.50995 0.21249 0.51368 0.21963 0.51797 0.24336 0.51714 0.24474 0.50474 0.24393 0.50474 0.24394 0.50810 0.25087 0.2158 3.8209 -0.0003 3.8270 -52.4816 -76.2394 -71.6172 2.8413 0.0000 -0.0002 14.2978 -9.4600 -4.8378 2.8413 0.0000 -0.0002 -3.3089 43.0230 0.0211 -16.3656 6.6828 0.0036 2.8858 -0.9378 0.0032 0.0022 -1444.5018 -933.9139 -81.1440 -6.5933 -0.0011 5.0530 0.0540 -0.0094 0.0513 -374.8159 -314.4646 -155.3998 0.0076 0.0015 3.1375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,11,8,9,7,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s1s3;s1;s2s3;s5s6;s3;s4;s8;s9s10;s5;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.188759 0.000000 2.471404 2.428640 0.000000 1.412278 3.696591 1.418784 0.000000 1.404883 3.661834 2.835949 2.426702 0.000000 2.913569 1.275241 1.490874 2.524565 2.497033 0.000000 2.429119 2.413453 2.486259 2.814862 1.374132 1.468192 0.000000 3.746283 2.921006 1.419846 2.436427 4.254559 2.538486 3.813164 0.000000 2.399175 4.900610 2.475749 1.411352 3.689431 3.833574 4.223927 2.840146 0.000000 4.217735 4.324269 2.453448 2.806379 5.079568 3.825762 4.937416 1.405060 2.457721 0.000000 3.689263 5.140132 2.837868 2.423697 4.849192 4.328588 5.098262 2.448420 1.407399 1.422498 0.000000 2.396536 4.985505 4.326450 3.722596 1.500747 3.920067 2.573855 5.740835 4.787973 6.485056 6.081633 0.000000 3.410988 2.675075 3.482009 3.907673 2.134124 2.201234 1.092965 4.717635 5.316087 5.929315 6.174119 2.824220 0.000000 4.620353 2.583045 2.154815 3.416213 4.884560 2.715891 4.158035 1.095115 3.934772 2.192846 3.455807 6.384595 4.887495 0.000000 2.595153 5.842256 3.456212 2.169571 3.997431 4.693844 4.817056 3.933807 1.093927 3.460868 2.192412 4.805538 5.882880 5.028153 0.000000 5.312281 5.000186 3.446168 3.901133 6.153194 4.709283 5.925493 2.173031 3.444937 1.094782 2.183893 7.572494 6.873561 2.538323 4.363996 0.000000 4.564345 6.216221 3.933132 3.417860 5.814921 5.423854 6.160893 3.439290 2.167249 2.186233 1.095269 6.955212 7.243731 4.364740 2.525121 2.513482 0.000000 2.672886 5.633885 4.781164 4.017866 2.154349 4.536930 3.288396 6.155526 4.914012 6.778945 6.247099 1.105131 3.588772 6.865124 4.784349 7.865049 7.043303 0.000000 2.672911 5.634163 4.781313 4.018009 2.154361 4.536881 3.288444 6.155774 4.914241 6.779255 6.247402 1.105132 3.588876 6.865354 4.784559 7.865389 7.043637 1.780235 0.000000 3.347049 5.043860 4.907866 4.559817 2.149160 4.177768 2.714007 6.321976 5.741446 7.222109 6.971462 1.100765 2.512927 6.821419 5.851875 8.288495 7.899419 1.794564 1.794567 0.000000 1.5660788 0.8347702 0.5464027 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3721 LenP2D= 13323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.07D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.387014471757 -535.313280263254 0.073734208503 -535.536869942893 -0.223589679639 -535.545947092542 -0.009077149649 -535.612095869414 -0.066148776871 -535.617181289446 -0.005085420032 -535.617931779768 -0.000750490322 -535.618013202559 -0.000081422791 -535.618025315171 -0.000012112612 -535.618087352846 -0.000062037675 -535.618086818546 0.000000534299 -535.618087619819 -0.000000801272 -535.618087627178 -0.000000007359 -535.618087660639 -0.000000033462 -535.618087662772 -0.000000002133 -535.618087662840 -0.000000000068 -535.618087662849 -0.000000000008 -535.618087663 17 5.336442893681e+02 -2.544479837203e+03 8.275396299252e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.48834945e-02 1.50324455e+00 -1.05431027e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000785716 -0.000213665 0.000006821 -0.006773351 -0.085035842 0.000014420 0.002244078 -0.004318146 0.000011862 -0.002808473 0.013605432 -0.000002688 0.006685133 0.025766388 -0.000007018 0.005547147 0.075213727 -0.000037749 -0.001206972 -0.025980855 0.000016700 -0.002064570 -0.010325810 0.000002620 0.001377688 0.000225267 -0.000001704 -0.009277328 -0.005251908 -0.000000443 -0.010326646 0.008529364 -0.000001358 0.018614500 0.002893129 -0.000003889 0.003910721 0.002468192 0.000000731 0.001478184 -0.000321821 0.000000633 0.001774612 0.003800473 -0.000001141 -0.003952850 -0.001486967 -0.000000157 -0.002099244 0.001888930 0.000000607 -0.001799902 0.000228322 0.001536249 -0.001798288 0.000226768 -0.001534205 -0.000310154 -0.001910980 -0.000000290 0.085035842 0.016026079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -535.626280818428 -535.626279438051 0.000001380377 -535.626265778891 0.000013659159 -535.626316772743 -0.000050993852 -535.626321973059 -0.000005200316 -535.626322122228 -0.000000149169 -535.626322157207 -0.000000034979 -535.626322157732 -0.000000000524 -535.626322157832 -0.000000000100 -535.626322157838 -0.000000000007 -535.626322157848 -0.000000000010 -535.626322158 11 5.330326333186e+02 -2.528342113675e+03 8.198543543130e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S 1.13232 0.85935 0.94895 0.90049 0.98902 1.20262 1.24922 0.15119 0.37473 0.45491 1.13254 0.85916 0.97478 0.86643 1.33697 1.03918 0.98686 0.46547 0.22268 0.36707 1.17431 0.81384 0.75121 0.46139 0.93079 0.89576 0.79879 -0.06050 -0.19962 0.24864 1.17443 0.81376 0.77244 0.34729 0.77792 0.93675 0.82210 0.01171 -0.03428 0.20032 1.17456 0.81390 0.78340 0.31281 0.79889 0.90764 0.77746 -0.13280 0.00549 0.19995 1.17453 0.81391 0.78595 0.29368 0.92503 0.86625 0.71395 0.03375 0.05981 0.17980 1.17431 0.81406 0.74666 0.54067 0.93319 0.90641 0.80547 0.19886 0.05553 0.27319 1.17440 0.81401 0.75588 0.56369 0.90847 0.96675 0.73176 0.04839 0.17521 0.21464 1.17434 0.81409 0.75078 0.53996 0.90944 0.94220 0.77910 0.02817 0.17229 0.24272 1.17440 0.81415 0.75369 0.53838 0.94310 0.90882 0.75716 0.13858 -0.02764 0.24462 1.17444 0.81414 0.75841 0.53446 0.92924 0.92604 0.74049 0.07525 0.01185 0.23933 1.17416 0.81432 0.72491 0.72922 0.88076 0.92636 0.93946 0.15814 0.20407 0.22091 0.50787 0.23318 0.50874 0.21059 0.51070 0.22865 0.51481 0.24859 0.51482 0.24850 0.50389 0.24637 0.50389 0.24636 0.50761 0.25060 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C H H H H H H H H -0.262781 -0.251140 0.185378 0.177562 0.358696 0.153344 -0.448350 -0.353197 -0.353088 -0.245256 -0.203645 -0.772326 0.258942 0.280666 0.260644 0.236597 0.236678 0.249740 0.249746 0.241791 0.00000 8.66090335e-02 1.64083199e+00 -4.54406163e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2201 4.1706 -0.0012 4.1764 -51.1371 -77.3461 -72.0473 3.1424 -0.0010 0.0034 15.7064 -10.5026 -5.2038 3.1424 -0.0010 0.0034 -0.7991 45.3782 0.0361 -17.3406 7.4178 0.0155 3.5744 -0.8991 -0.0004 0.0031 -1470.6814 -956.8716 -82.1114 -7.6843 0.0001 5.4620 0.0863 0.0053 0.0599 -384.1469 -323.6907 -158.6486 0.0074 -0.0013 3.3885 0 -535.6263222 2.985E-9 1.68E-4 11.677325,-7.8084117,-3.8689134,2.3363023,-0.000733,0.0025643 C01 [X(C10H8O2)] 0.086609 1.640832 -0.0004544 @ 0.000594537 -0.000295366 -0.000006050 -0.000082650 -0.000020280 -0.000070716 0.000014279 -0.000171819 -0.000058126 -0.000336750 -0.000117119 -0.000000022 -0.000541638 0.000424431 -0.000002818 0.000280574 0.000193933 0.000190733 0.000146611 -0.000133795 -0.000060970 -0.000125749 0.000085041 -0.000006591 0.000235997 0.000274168 0.000004270 0.000110755 0.000038303 0.000003648 -0.000007743 -0.000116920 -0.000000962 -0.000374704 -0.000220594 0.000008729 -0.000084631 0.000015481 -0.000001123 -0.000007466 -0.000018708 0.000001617 -0.000066512 -0.000047174 0.000000142 0.000026890 -0.000021550 0.000000645 0.000008095 -0.000017873 -0.000000891 0.000067101 0.000039575 0.000018515 0.000064285 0.000036312 -0.000019153 0.000078718 0.000073953 -0.000000876 152.1058 AuxInfo=1/0/N:12,10,11,8,9,7,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s1s3;s1;s2s3;s5s6;s3;s4;s8;s9s10;s5;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000252690 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s1s3;s1;s2s3;s5s6;s3;s4;s8;s9s10;s5;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21596.inp" -scrdir="/scratch/" chk=000252690-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 000252690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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| 0.000599 0.000174 0.003293 0.001258 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.424415e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 639.8288325161 136 320 136 42 42 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,11,8,9,7,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s1s3;s1;s2s3;s5s6;s3;s4;s8;s9s10;s5;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.188758 0.000000 2.471404 2.428640 0.000000 1.412277 3.696591 1.418784 0.000000 1.404884 3.661833 2.835949 2.426702 0.000000 2.913569 1.275240 1.490875 2.524566 2.497033 0.000000 2.429120 2.413453 2.486259 2.814862 1.374132 1.468192 0.000000 3.746282 2.921005 1.419845 2.436427 4.254559 2.538486 3.813164 0.000000 2.399175 4.900610 2.475749 1.411351 3.689431 3.833574 4.223927 2.840145 0.000000 4.217734 4.324268 2.453447 2.806378 5.079568 3.825762 4.937415 1.405060 2.457721 0.000000 3.689263 5.140131 2.837868 2.423697 4.849192 4.328588 5.098262 2.448419 1.407399 1.422497 0.000000 2.396535 4.985505 4.326450 3.722596 1.500746 3.920067 2.573855 5.740834 4.787972 6.485056 6.081632 0.000000 3.410988 2.675075 3.482009 3.907674 2.134124 2.201234 1.092965 4.717634 5.316087 5.929315 6.174119 2.824220 0.000000 4.620352 2.583044 2.154815 3.416212 4.884560 2.715890 4.158034 1.095115 3.934772 2.192845 3.455806 6.384595 4.887494 0.000000 2.595153 5.842256 3.456212 2.169572 3.997432 4.693845 4.817056 3.933807 1.093928 3.460868 2.192413 4.805538 5.882881 5.028153 0.000000 5.312281 5.000185 3.446167 3.901132 6.153194 4.709283 5.925493 2.173031 3.444937 1.094782 2.183893 7.572493 6.873561 2.538323 4.363997 0.000000 4.564345 6.216220 3.933132 3.417860 5.814921 5.423854 6.160893 3.439289 2.167249 2.186233 1.095269 6.955211 7.243731 4.364740 2.525121 2.513483 0.000000 2.672887 5.633885 4.781164 4.017866 2.154349 4.536930 3.288397 6.155526 4.914012 6.778945 6.247100 1.105131 3.588773 6.865123 4.784349 7.865048 7.043303 0.000000 2.672911 5.634163 4.781313 4.018009 2.154361 4.536881 3.288445 6.155774 4.914241 6.779254 6.247402 1.105132 3.588876 6.865353 4.784559 7.865389 7.043636 1.780235 0.000000 3.347049 5.043860 4.907866 4.559817 2.149160 4.177767 2.714007 6.321975 5.741446 7.222108 6.971462 1.100765 2.512927 6.821418 5.851875 8.288494 7.899419 1.794564 1.794567 0.000000 C10H8O2 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 0 152.1058 AuxInfo=1/0/N:12,10,11,8,9,7,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s1s3;s1;s2s3;s5s6;s3;s4;s8;s9s10;s5;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.5660789 0.8347702 0.5464028 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= 3916 NPrTT= 20376 LenC2= 3721 LenP2D= 13323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.07D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.393175927553 -534.751453599181 0.641722328372 -535.320733050999 -0.569279451817 -535.604185815666 -0.283452764667 -535.616871193500 -0.012685377834 -535.625242746372 -0.008371552872 -535.625651818613 -0.000409072242 -535.626127956636 -0.000476138022 -535.626263266281 -0.000135309645 -535.626277068335 -0.000013802054 -535.626279005079 -0.000001936744 -535.626326070077 -0.000047064998 -535.626326155132 -0.000000085055 -535.626326156187 -0.000000001055 -535.626326208677 -0.000000052490 -535.626326230251 -0.000000021573 -535.626326230652 -0.000000000402 -535.626326230675 -0.000000000023 -535.626326230675 0.000000000000 -535.626326231 19 5.330325473445e+02 -2.528341982984e+03 8.198542768923e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.27D-15 1.59D-09 XBig12= 4.65D+02 1.69D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.27D-15 1.59D-09 XBig12= 1.88D+02 2.50D+00. 60 vectors produced by pass 2 Test12= 6.27D-15 1.59D-09 XBig12= 1.19D+00 1.07D-01. 60 vectors produced by pass 3 Test12= 6.27D-15 1.59D-09 XBig12= 6.31D-04 4.08D-03. 46 vectors produced by pass 4 Test12= 6.27D-15 1.59D-09 XBig12= 1.51D-07 4.08D-05. 11 vectors produced by pass 5 Test12= 6.27D-15 1.59D-09 XBig12= 9.11D-12 3.98D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.59D-09 XBig12= 1.36D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 299 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.569 0.951 132.715 0.004 -0.015 49.400 269.940 -8.597 349.668 0.016 -0.067 73.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT658.700S 2018-02-15T20:19:47.000+01:00 -18.84192 -18.73582 -10.00120 -9.99092 -9.98270 -9.93063 -9.92947 -9.92708 -9.92152 -9.92092 -9.91905 -9.91705 -1.02556 -0.92903 -0.80021 -0.75352 -0.71706 -0.69392 -0.66505 -0.59865 -0.58036 -0.54782 -0.50778 -0.48309 -0.45197 -0.43213 -0.42769 -0.40491 -0.39989 -0.38370 -0.38141 -0.37201 -0.35266 -0.34546 -0.34371 -0.33227 -0.32413 -0.30681 -0.25061 -0.24211 -0.21709 -0.19483 -0.09291 -0.05843 -0.04280 0.02988 0.04545 0.08522 0.09673 0.11305 0.11331 0.12355 0.12883 0.14398 0.15173 0.15515 0.15773 0.17963 0.18903 0.20470 0.21894 0.22973 0.23060 0.24790 0.25225 0.25245 0.27530 0.28196 0.28906 0.31397 0.32155 0.32956 0.33533 0.34473 0.35305 0.35606 0.35960 0.36345 0.38144 0.38662 0.40222 0.41417 0.42698 0.43229 0.44162 0.45471 0.45963 0.47953 0.51091 0.53203 0.55269 0.57486 0.59994 0.61329 0.64036 0.66371 0.69551 0.73874 0.74498 0.76446 0.80128 0.81225 0.85008 0.86298 0.89087 0.90448 0.94510 0.95024 0.97106 0.97944 1.01313 1.04582 1.07410 1.10550 1.11125 1.12542 1.18515 1.21914 1.27409 1.30732 1.31143 1.45832 1.67973 1.71805 22.26002 22.43697 22.49806 22.55161 22.56398 22.61225 22.65496 22.66277 22.70047 22.76120 41.50224 41.56893 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C H H H H H H H H -0.262798 -0.251140 0.185146 0.177716 0.358730 0.153333 -0.448358 -0.353090 -0.353090 -0.245273 -0.203659 -0.772327 0.258943 0.280652 0.260646 0.236603 0.236687 0.249742 0.249747 0.241788 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.262798 -0.251140 0.185146 0.177716 0.358730 0.153333 -0.189414 -0.072438 -0.092444 -0.008670 0.033028 -0.031049 0.00000 1.67721049e-01 -1.63449971e+00 4.54871327e-04 1.53569334e+02 9.51165717e-01 1.32715015e+02 3.76191781e-03 -1.46407598e-02 4.93998680e+01 -10.4395 -3.4219 -0.0008 0.0000 0.0004 8.5692 99.4126 124.4822 150.4438 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 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|A|A|A 99.4122 124.4813 150.4436 181.0029 246.5776 274.2314 301.0341 426.2170 427.8297 469.6623 517.4985 524.9117 554.9523 559.2504 645.3113 670.3546 735.0100 761.0979 784.6227 814.5297 870.6154 885.3298 918.8612 972.8877 1001.8746 1007.8839 1021.7396 1051.6128 1079.5886 1117.5630 1160.0476 1172.4582 1196.7957 1248.0043 1282.1114 1336.0465 1397.8173 1403.2268 1446.5184 1452.6601 1460.7914 1461.9298 1560.2174 1578.5070 1620.7679 1641.4008 2993.4958 3074.1321 3120.9740 3138.9209 3151.4842 3164.9392 3175.6770 3179.3219 4.2772 1.1317 5.1224 3.1024 3.5496 5.1047 4.7939 6.2989 3.3436 6.0466 3.5332 8.5936 4.1480 5.4930 5.8889 3.3207 5.2918 2.4420 1.4983 5.0520 1.4347 1.5110 6.0728 1.3666 1.3300 1.6724 2.0853 1.5258 2.8496 2.0398 1.4551 1.9096 2.4696 1.6997 1.7054 3.5760 5.9647 1.3829 2.6530 1.0438 2.6759 1.0861 8.7503 7.4190 7.1482 7.1863 1.0376 1.0976 1.0991 1.0861 1.0901 1.0955 1.1001 1.0927 0.0249 0.0103 0.0683 0.0599 0.1272 0.2262 0.2560 0.6742 0.3606 0.7858 0.5575 1.3951 0.7527 1.0122 1.4449 0.8792 1.6844 0.8335 0.5435 1.9748 0.6407 0.6978 3.0209 0.7621 0.7865 1.0009 1.2826 0.9942 1.9568 1.5010 1.1537 1.5466 2.0841 1.5598 1.6517 3.7609 6.8665 1.6044 3.2707 1.2978 3.3643 1.3677 12.5499 10.8915 11.0634 11.4073 5.4781 6.1111 6.3075 6.3049 6.3789 6.4652 6.5366 6.5076 6.1733 0.0012 0.2416 1.6764 3.0617 0.6912 4.9034 1.0103 1.7036 1.2054 1.3962 0.5846 4.4571 9.1910 2.4120 5.1368 2.9474 31.4602 68.3040 10.4980 22.0564 2.6723 32.5444 2.8970 0.1755 8.6643 7.6376 10.3653 10.5080 15.9309 15.1675 17.0810 38.4555 3.9549 1.7902 220.5640 8.8211 50.3389 59.6076 16.9095 0.6381 12.1876 132.4443 12.3619 32.8208 229.2225 9.7240 9.4778 10.5990 3.7069 3.8363 11.1654 17.4140 2.2318 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 0.18 0.00 0.00 0.01 0.00 0.00 0.14 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.00 -0.19 0.00 0.00 0.17 0.00 0.00 -0.23 0.00 0.00 -0.02 0.00 0.00 -0.24 0.00 0.00 -0.18 0.00 0.00 -0.30 0.00 0.00 0.31 0.00 0.00 -0.40 0.00 0.00 -0.02 -0.16 0.01 -0.26 0.16 -0.01 -0.26 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.03 -0.20 -0.45 0.36 0.20 0.45 0.36 0.00 0.00 -0.49 0.00 0.00 -0.20 0.00 0.00 0.25 0.00 0.00 -0.23 0.00 0.00 -0.14 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.23 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.25 0.00 0.00 0.14 0.00 0.00 0.15 0.00 0.00 -0.31 0.00 0.00 0.29 0.00 0.00 0.05 0.00 0.00 0.52 0.15 -0.01 0.17 -0.15 0.01 0.17 0.00 0.00 0.28 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 0.33 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 0.49 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 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