Gaussian 09 GINC-KIMIK2023 CBGUSER 000021059 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.0731 0 1 AuxInfo=1/0/N:7,4,9,10,8,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:18OOO1CC3C3CC3C3C3HHHHHHHH/rB:;;;s1s4;s2s5;s4;s3s6;s8;s1s9;s4;s4;s7;s7;s7;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5388.inp" -scrdir="/scratch/" chk=000021059.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 000021059 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 4 4 4 5 6 7 7 7 8 9 9 10 5 10 6 18 8 5 7 11 12 6 8 13 14 15 9 10 16 17 1.3911 1.3706 1.3762 0.9697 1.2259 1.4969 1.5173 1.0955 1.0975 1.349 1.4884 1.0948 1.0952 1.0954 1.4751 1.333 1.0821 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 7 7 11 1 1 4 2 2 5 4 4 4 13 13 14 3 3 6 8 8 10 1 1 9 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 18 7 11 12 11 12 12 4 6 6 5 8 8 13 14 15 14 15 15 6 9 9 10 16 16 9 17 17 118.8631 110.0183 111.7773 111.7771 109.0903 109.9941 108.9708 104.9709 113.2769 122.5416 124.1814 122.8344 118.5145 118.651 110.1769 111.3877 111.3204 107.8538 107.8504 108.1112 121.7959 121.1157 117.0884 117.8332 119.5651 122.6017 125.0224 111.2024 123.7752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 18 18 7 7 11 11 12 12 5 5 5 11 11 11 12 12 12 1 1 4 4 2 2 5 5 3 3 6 6 8 8 16 16 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 5 5 10 10 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 4 6 9 17 5 8 1 6 1 6 1 6 13 14 15 13 14 15 13 14 15 2 8 2 8 3 9 3 9 10 16 10 16 1 17 1 17 179.9357 -0.1712 0.0234 -179.9384 6.1911 -173.9145 89.887 -90.0041 -146.3261 33.7828 -30.691 149.4179 -178.3018 62.0475 -58.6988 56.9133 -62.7373 176.5163 -57.6541 -177.3048 61.9489 -179.9076 0.1982 -0.0262 -179.9204 0.0705 -179.987 179.9694 -0.0881 179.8974 -0.0406 -0.0455 -179.9834 0.0788 -179.9641 -179.9853 -0.0281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2821 LenP2D= 10315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.35D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00536 0.01180 0.01279 0.01690 0.01898 0.02001 0.02289 0.02436 0.02743 0.04126 0.04324 0.05589 0.05614 0.05737 0.09517 0.12867 0.14332 0.15882 0.16002 0.16009 0.16159 0.16256 0.21787 0.22353 0.23710 0.24356 0.24873 0.24996 0.26381 0.30372 0.32226 0.32899 0.33976 0.34180 0.34205 0.34236 0.34444 0.35097 0.35853 0.36727 0.43724 0.47421 0.50340 0.53161 0.54281 0.59720 0.88034 RFO step: Lambda=-7.71450104D-08. 1 2 3 0.00228372 0.00000249 0.00000000 0.00000184 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 2.66700 2.62800 2.63976 1.87199 2.40226 2.84921 2.93615 2.09529 2.08840 2.61311 2.81551 2.08712 2.08753 2.08529 2.78284 2.58456 2.06581 2.06249 2.07501 1.94617 1.96991 1.92390 1.88554 1.91992 1.91216 1.84809 1.95208 2.10909 2.22133 2.14774 1.99985 2.13559 1.92960 1.94623 1.92531 1.89011 1.88791 1.88293 2.15434 2.15609 1.97275 2.13259 2.05529 2.09530 2.14130 1.93767 2.20421 -3.10893 -0.00434 -0.00280 -3.14073 -0.03403 3.11255 1.51779 -1.58387 -2.61092 0.57060 -0.59916 2.58237 -3.12108 1.05824 -1.03368 1.00543 -1.09843 3.09283 -1.01930 -3.12316 1.06810 -3.12570 0.01053 -0.02728 3.10895 -0.01094 3.12759 3.13560 -0.00906 3.14054 -0.00069 0.00201 -3.13921 0.00373 3.14107 -3.13824 -0.00089 -0.00006 -0.00002 -0.00004 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00004 0.00002 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00003 -0.00001 0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00019 -0.00026 0.00003 -0.00010 0.00008 -0.00007 0.00004 0.00004 0.00009 0.00022 0.00005 0.00005 0.00004 0.00015 0.00006 0.00003 0.00003 0.00014 0.00027 0.00000 -0.00011 0.00003 0.00001 0.00008 -0.00001 0.00007 0.00002 -0.00009 0.00015 -0.00012 -0.00003 0.00009 -0.00002 0.00004 -0.00005 -0.00005 -0.00002 0.00011 0.00003 -0.00014 0.00009 -0.00034 0.00025 -0.00007 0.00020 -0.00013 0.00008 0.00009 -0.00010 -0.00009 -0.00016 -0.00025 -0.00124 -0.00125 -0.00130 -0.00132 -0.00136 -0.00137 0.00034 0.00036 0.00036 0.00047 0.00049 0.00049 0.00043 0.00045 0.00045 -0.00008 0.00002 -0.00007 0.00003 0.00036 -0.00001 0.00027 -0.00010 -0.00028 -0.00025 0.00009 0.00012 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00008 -0.00002 0.00002 0.00004 0.00002 -0.00002 -0.00002 0.00001 -0.00014 -0.00001 0.00003 -0.00003 0.00005 0.00000 -0.00002 -0.00005 0.00006 -0.00006 0.00003 0.00004 -0.00013 -0.00003 0.00016 0.00007 -0.00003 -0.00004 -0.00005 -0.00014 -0.00004 0.00010 0.00006 0.00008 -0.00003 0.00000 0.00004 0.00003 0.00007 -0.00010 -0.00005 0.00000 0.00005 -0.00005 -0.00023 0.00019 0.00013 0.00004 0.00066 -0.00275 -0.00255 -0.00288 -0.00268 -0.00283 -0.00262 0.00051 0.00050 0.00052 0.00063 0.00063 0.00065 0.00060 0.00060 0.00061 0.00081 0.00014 0.00059 -0.00008 -0.00064 -0.00063 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00005 -0.00007 0.00001 -0.00004 0.00003 -0.00023 -0.00020 -0.00026 0.00002 -0.00006 0.00004 -0.00015 0.00002 0.00007 0.00013 0.00024 0.00003 0.00003 0.00005 0.00001 0.00005 0.00007 0.00000 0.00019 0.00027 -0.00002 -0.00016 0.00009 -0.00005 0.00012 0.00003 -0.00006 -0.00001 0.00007 0.00022 -0.00016 -0.00007 0.00004 -0.00016 -0.00001 0.00005 0.00001 0.00006 0.00007 0.00003 -0.00011 0.00012 -0.00027 0.00015 -0.00012 0.00020 -0.00008 0.00004 -0.00014 0.00009 0.00004 -0.00012 0.00041 -0.00399 -0.00380 -0.00419 -0.00400 -0.00419 -0.00400 0.00085 0.00086 0.00088 0.00110 0.00112 0.00114 0.00103 0.00104 0.00107 0.00073 0.00016 0.00052 -0.00005 -0.00028 -0.00064 0.00025 -0.00011 -0.00030 -0.00029 0.00006 0.00007 -0.00006 0.00000 -0.00006 -0.00001 2.66677 2.62780 2.63949 1.87202 2.40220 2.84926 2.93600 2.09531 2.08846 2.61324 2.81575 2.08715 2.08756 2.08533 2.78285 2.58461 2.06587 2.06249 2.07520 1.94644 1.96988 1.92375 1.88563 1.91987 1.91228 1.84812 1.95202 2.10908 2.22139 2.14796 1.99970 2.13551 1.92964 1.94608 1.92530 1.89016 1.88792 1.88300 2.15441 2.15612 1.97265 2.13271 2.05501 2.09546 2.14117 1.93787 2.20413 -3.10889 -0.00448 -0.00271 -3.14068 -0.03415 3.11296 1.51380 -1.58767 -2.61511 0.56660 -0.60335 2.57837 -3.12023 1.05910 -1.03279 1.00653 -1.09732 3.09397 -1.01827 -3.12212 1.06917 -3.12497 0.01068 -0.02676 3.10890 -0.01121 3.12695 3.13585 -0.00917 3.14024 -0.00098 0.00208 -3.13914 0.00367 3.14107 -3.13830 -0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000017 0.006461 0.002284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.671225e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 4 4 4 5 6 7 7 7 8 9 9 10 5 10 6 18 8 5 7 11 12 6 8 13 14 15 9 10 16 17 1.4113 1.3907 1.3969 0.9906 1.2712 1.5077 1.5537 1.1088 1.1051 1.3828 1.4899 1.1045 1.1047 1.1035 1.4726 1.3677 1.0932 1.0914 -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 = -0.0001|-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 6 5 5 5 7 7 11 1 1 4 2 2 5 4 4 4 13 13 14 3 3 6 8 8 10 1 1 9 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 18 7 11 12 11 12 12 4 6 6 5 8 8 13 14 15 14 15 15 6 9 9 10 16 16 9 17 17 118.8892 111.5075 112.8672 110.2316 108.0332 110.0031 109.5588 105.8879 111.8461 120.8418 127.2728 123.0563 114.5831 122.36 110.5578 111.5108 110.312 108.2954 108.169 107.8841 123.4345 123.5348 113.0304 122.1886 117.7594 120.052 122.6872 111.0203 126.292 -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 10 10 5 5 18 18 7 7 11 11 12 12 5 5 5 11 11 11 12 12 12 1 1 4 4 2 2 5 5 3 3 6 6 8 8 16 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 5 5 10 10 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 4 6 9 17 5 8 1 6 1 6 1 6 13 14 15 13 14 15 13 14 15 2 8 2 8 3 9 3 9 10 16 10 16 1 17 1 -178.1284 -0.2489 -0.1605 -179.9505 -1.9497 178.3359 86.9629 -90.7491 -149.595 32.6931 -34.3292 147.9588 -178.8245 60.6329 -59.2253 57.6069 -62.9356 177.2061 -58.4014 -178.944 61.1978 -179.0893 0.6033 -1.5629 178.1297 -0.6267 179.1978 179.6566 -0.5189 179.9396 -0.0393 0.1154 -179.8636 0.2135 179.9703 -179.808 -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 0 132.0731 AuxInfo=1/0/N:7,4,9,10,8,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:18OOO1CC3C3CC3C3C3HHHHHHHH/rB:;;;s1s4;s2s5;s4;s3s6;s8;s1s9;s4;s4;s7;s7;s7;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.675577 0.000000 4.040001 2.796298 0.000000 2.412864 2.937329 4.884601 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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 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 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 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 O 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 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 1.13227 0.85939 0.95083 0.87265 1.12191 1.09679 1.24357 0.24918 0.24382 0.44029 1.13228 0.85943 0.95216 0.88634 1.08838 1.06495 1.31716 0.24404 0.30321 0.51284 1.13246 0.85921 0.97389 0.84260 1.18629 1.22793 0.98345 0.31008 0.33782 0.35044 1.17418 0.81424 0.72257 0.65455 0.86401 0.94500 0.90340 0.09346 0.23935 0.11587 1.17430 0.81399 0.75862 0.28648 0.94011 0.76103 0.86953 -0.05564 -0.00082 0.23665 1.17429 0.81394 0.76085 0.33059 0.95071 0.78727 0.84820 0.05576 0.06133 0.20827 1.17421 0.81436 0.72790 0.66629 0.91333 0.93558 0.87813 0.18818 0.23489 0.12788 1.17445 0.81396 0.78677 0.29234 0.88429 0.90819 0.74898 0.08137 0.00823 0.17154 1.17432 0.81406 0.75313 0.50546 0.94883 0.90753 0.79755 0.13484 0.00034 0.25085 1.17440 0.81404 0.77444 0.42555 0.78234 0.98671 0.80706 0.04872 0.12901 0.21082 0.51733 0.26725 0.51135 0.22801 0.51421 0.25411 0.51488 0.26686 0.51247 0.24494 0.50905 0.21979 0.51820 0.22914 0.49486 0.14893 4.8767 -2.9891 0.3721 5.7319 -58.1560 -59.0868 -58.9908 13.6713 0.5931 1.3686 0.5885 -0.3423 -0.2463 13.6713 0.5931 1.3686 11.8115 -20.0273 3.2278 3.3000 -15.5223 4.7461 -4.4521 1.5908 0.8223 -0.8332 -1146.1758 -544.0501 -124.9641 44.2888 13.5264 40.5322 3.4914 8.6169 -2.1077 -285.2699 -212.5585 -118.5588 8.7018 5.0973 -9.7044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:7,4,9,10,8,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:18OOO1CC3C3CC3C3C3HHHHHHHH/rB:;;;s1s4;s2s5;s4;s3s6;s8;s1s9;s4;s4;s7;s7;s7;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.728694 0.000000 4.175415 2.779384 0.000000 2.418413 3.058166 5.020710 0.000000 1.411313 2.443506 3.681785 1.507739 0.000000 2.430011 1.396899 2.433711 2.590499 1.382799 0.000000 3.243299 3.769999 5.759357 1.553746 2.551096 3.463806 0.000000 2.904196 2.429565 1.271222 3.951025 2.517416 1.489905 4.750516 0.000000 2.420524 3.728328 2.419290 4.308278 2.812407 2.470855 5.086189 1.472613 0.000000 1.390678 4.187957 3.653174 3.720110 2.412924 2.792263 4.476137 2.486965 1.367689 0.000000 3.314800 2.784639 5.154457 1.108777 2.158448 2.794931 2.195933 4.256569 4.891570 4.514938 0.000000 2.487458 4.015532 5.756545 1.105132 2.127495 3.390722 2.187491 4.607760 4.696856 3.856508 1.766804 0.000000 4.169017 4.568694 6.772747 2.199802 3.501463 4.432098 1.104455 5.786701 6.143569 5.471659 2.527231 2.523604 0.000000 3.743546 3.359611 5.410485 2.212046 2.839261 3.329038 1.104674 4.573739 5.134689 4.788540 2.575658 3.115121 1.790564 0.000000 3.024035 4.440116 5.994987 2.195939 2.809585 3.845579 1.103486 4.907015 4.950370 4.167995 3.110400 2.537353 1.788174 1.785126 0.000000 3.404223 4.619145 2.685634 5.399336 3.905483 3.470750 6.136404 2.205269 1.093177 2.136138 5.975288 5.753464 7.204326 6.146053 5.932651 0.000000 2.052820 5.271865 4.604864 4.468357 3.339754 3.875072 5.131964 3.514191 2.197469 1.091422 5.348682 4.397176 6.064804 5.559420 4.642964 2.562015 0.000000 3.929088 0.990617 3.763576 2.603804 2.525768 1.986784 3.255813 3.293223 4.454182 4.670869 2.075766 3.587698 3.882675 2.878878 4.109356 5.424116 5.715075 0.000000 2.0415906 1.1209975 0.7736263 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2813 LenP2D= 10255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.42D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -496.315847156370 -495.665539164335 0.650307992035 -496.241764596841 -0.576225432506 -496.535337578056 -0.293572981215 -496.541055550157 -0.005717972102 -496.551277092991 -0.010221542834 -496.552056210894 -0.000779117903 -496.552384746620 -0.000328535726 -496.552485436341 -0.000100689721 -496.552498193442 -0.000012757102 -496.552500733338 -0.000002539896 -496.552405392801 0.000095340537 -496.552405482271 -0.000000089470 -496.552405494100 -0.000000011830 -496.552405524125 -0.000000030025 -496.552405531222 -0.000000007097 -496.552405531871 -0.000000000648 -496.552405531912 -0.000000000041 -496.552405531921 -0.000000000009 -496.552405532 19 4.949613195169e+02 -2.209418801149e+03 6.939584565157e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24057157. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91862532e+00 -1.17598368e+00 1.46409024e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009278749 -0.005269860 0.000973607 -0.020516246 0.009487461 -0.002535353 -0.048894986 0.048736903 -0.006768967 -0.000927771 -0.010757482 0.006404766 0.024357937 -0.004863351 0.010411487 -0.020992243 -0.011745617 -0.004146145 0.008961528 0.002291982 -0.009423433 0.021290279 -0.020377960 0.003153717 0.002160120 0.027506097 0.001017284 0.007790922 -0.034944321 0.000072734 -0.001454681 0.006919332 0.005199485 -0.000019479 -0.004569347 0.003305767 0.006987624 0.000947706 -0.000485659 -0.001558455 0.004341719 -0.005386414 -0.000959494 -0.003930628 -0.002910951 -0.005660332 -0.000404737 -0.000879335 0.002153379 -0.009254308 0.000167188 0.018003150 0.005886412 0.001830221 0.048894986 0.014102178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -496.564190650166 -496.564219635670 -0.000028985504 -496.564217825599 0.000001810071 -496.564219934453 -0.000002108854 -496.564194827953 0.000025106500 -496.564194324312 0.000000503642 -496.564194958653 -0.000000634342 -496.564194946633 0.000000012020 -496.564194966748 -0.000000020115 -496.564194966964 -0.000000000216 -496.564194966975 -0.000000000011 -496.564194966979 -0.000000000004 -496.564194967 12 4.942932479432e+02 -2.192011381551e+03 6.857233680644e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24055976. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 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 V V V -18.852871 -18.809160 -18.732595 -9.992637 -9.991043 -9.985169 -9.984231 -9.938589 -9.924695 -9.910885 -1.035564 -0.989914 -0.925379 -0.763425 -0.738461 -0.698575 -0.622240 -0.600811 -0.559841 -0.534456 -0.480152 -0.464173 -0.435805 -0.417307 -0.414782 -0.378691 -0.366274 -0.360657 -0.355799 -0.349813 -0.342464 -0.329895 -0.316185 -0.307785 -0.247274 -0.205193 -0.191240 -0.081934 -0.051365 0.006454 0.033998 0.066257 0.091138 0.094591 0.107211 0.114338 0.131757 0.138471 0.151817 0.157748 0.164435 0.172304 0.204788 0.216277 0.230012 0.238298 0.246168 0.250633 0.272711 0.284322 0.303937 0.316302 0.326361 0.330230 0.348184 0.361720 0.378026 0.388145 0.389630 0.402377 0.435624 0.440185 0.453153 0.460611 0.480332 0.517548 0.543021 0.568704 0.611252 0.655974 0.679336 0.720064 0.760496 0.800051 0.808412 0.833673 0.839596 0.854734 0.877614 0.918202 0.933005 0.986651 1.004510 1.039489 1.060078 1.067826 1.081860 1.098333 1.114446 1.133067 1.174563 1.290187 1.369567 1.662152 1.706827 1.716783 22.292650 22.464062 22.522177 22.566673 22.620283 22.637371 22.677907 41.470982 41.504483 41.571771 29.115339 29.116606 29.117549 15.956004 15.956213 15.955189 15.956254 15.957331 15.953486 15.957681 2.562711 2.575790 2.637941 1.659126 1.824083 1.598248 1.692657 1.664155 1.665985 1.701604 1.544123 1.485342 1.279563 1.287487 1.180858 1.472145 1.568765 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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 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 O 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 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 1.13233 0.85935 0.95288 0.88355 1.12016 1.08709 1.23231 0.26247 0.25094 0.44335 1.13234 0.85938 0.95457 0.89811 1.09639 1.04433 1.30563 0.27491 0.30027 0.50749 1.13256 0.85913 0.97843 0.86390 1.16173 1.20797 0.98850 0.32202 0.35109 0.36204 1.17424 0.81425 0.72206 0.66917 0.84946 0.93820 0.89451 0.08771 0.21450 0.12620 1.17439 0.81400 0.75974 0.32710 0.93086 0.73874 0.86262 -0.06348 0.00085 0.23572 1.17439 0.81393 0.76228 0.38202 0.94132 0.76976 0.83663 0.04249 0.04155 0.22016 1.17426 0.81439 0.72697 0.68126 0.90400 0.93232 0.86422 0.18864 0.23221 0.13404 1.17451 0.81402 0.78493 0.28946 0.87287 0.89933 0.74225 0.07873 0.01417 0.17879 1.17436 0.81408 0.75293 0.52402 0.93954 0.90304 0.78780 0.12828 -0.00888 0.25851 1.17448 0.81406 0.77560 0.46253 0.76139 0.97488 0.80033 0.05165 0.12059 0.21651 0.51220 0.28558 0.50779 0.23938 0.51006 0.26178 0.50999 0.26785 0.50926 0.25273 0.50598 0.23498 0.51149 0.23501 0.48456 0.16375 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C H H H H H H H H -0.224420 -0.373413 -0.227367 -0.490301 0.219474 0.015475 -0.652305 0.150948 -0.273685 -0.152014 0.202216 0.252836 0.228156 0.222160 0.238015 0.259039 0.253500 0.351685 0.00000 2.02810212e+00 -1.19987933e+00 2.14231384e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1549 -3.0498 0.5445 6.0142 -59.4932 -58.4087 -59.1773 14.2094 0.7456 2.0353 -0.4668 0.6177 -0.1509 14.2094 0.7456 2.0353 18.4161 -21.6443 3.0324 5.6465 -17.6451 4.2503 -3.0665 1.6627 2.2287 -0.3640 -1198.9349 -546.9384 -130.0113 61.5958 12.8663 60.8902 6.6444 10.5362 -4.6483 -300.4087 -220.2191 -121.1122 7.9649 7.8346 -3.9916 0 -496.564195 6.829E-9 3.118E-5 -0.3470474,0.4592505,-0.1122031,10.5643446,0.5543643,1.5131963 C01 [X(C7H8O3)] 2.0281021 -1.1998793 0.2142314 @ -0.000023040 0.000078974 -0.000039305 -0.000025360 -0.000050057 0.000005454 -0.000023532 0.000021125 -0.000031790 0.000026351 -0.000018366 -0.000019998 0.000034608 -0.000066159 0.000028408 0.000002586 0.000049845 0.000002695 0.000008247 -0.000009599 0.000015124 -0.000032354 -0.000055542 0.000036128 0.000072157 0.000083063 -0.000000456 0.000014233 -0.000056048 0.000019195 -0.000021202 0.000026785 -0.000028528 0.000000938 0.000008145 0.000023205 -0.000000707 -0.000012318 0.000008738 -0.000006661 -0.000003723 0.000000832 -0.000011081 -0.000018678 0.000002649 -0.000025962 -0.000007022 0.000001763 -0.000005174 0.000013708 0.000019237 0.000015950 0.000015866 -0.000043351 132.0731 AuxInfo=1/0/N:7,4,9,10,8,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:18OOO1CC3C3CC3C3C3HHHHHHHH/rB:;;;s1s4;s2s5;s4;s3s6;s8;s1s9;s4;s4;s7;s7;s7;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000021059 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:7,4,9,10,8,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:18OOO1CC3C3CC3C3C3HHHHHHHH/rB:;;;s1s4;s2s5;s4;s3s6;s8;s1s9;s4;s4;s7;s7;s7;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5869.inp" -scrdir="/scratch/" chk=000021059-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 000021059 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 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 (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| 0.000090 0.000035 0.056169 0.024246 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.425073e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 515.4306012157 116 272 116 37 37 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:7,4,9,10,8,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:18OOO1CC3C3CC3C3C3HHHHHHHH/rB:;;;s1s4;s2s5;s4;s3s6;s8;s1s9;s4;s4;s7;s7;s7;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.728694 0.000000 4.175415 2.779384 0.000000 2.418413 3.058165 5.020709 0.000000 1.411313 2.443506 3.681786 1.507739 0.000000 2.430011 1.396899 2.433710 2.590499 1.382800 0.000000 3.243299 3.769998 5.759356 1.553745 2.551096 3.463806 0.000000 2.904197 2.429565 1.271221 3.951025 2.517417 1.489905 4.750516 0.000000 2.420524 3.728327 2.419289 4.308277 2.812407 2.470854 5.086188 1.472613 0.000000 1.390679 4.187956 3.653174 3.720110 2.412924 2.792263 4.476138 2.486965 1.367689 0.000000 3.314799 2.784639 5.154456 1.108777 2.158447 2.794930 2.195932 4.256569 4.891569 4.514938 0.000000 2.487458 4.015533 5.756545 1.105132 2.127494 3.390723 2.187491 4.607760 4.696855 3.856508 1.766804 0.000000 4.169017 4.568695 6.772748 2.199802 3.501463 4.432099 1.104455 5.786702 6.143569 5.471659 2.527231 2.523605 0.000000 3.743546 3.359611 5.410484 2.212046 2.839261 3.329039 1.104674 4.573739 5.134689 4.788541 2.575657 3.115122 1.790564 0.000000 3.024035 4.440116 5.994987 2.195939 2.809584 3.845580 1.103487 4.907015 4.950370 4.167995 3.110400 2.537353 1.788174 1.785126 0.000000 3.404224 4.619144 2.685634 5.399335 3.905483 3.470750 6.136404 2.205269 1.093177 2.136138 5.975288 5.753464 7.204327 6.146053 5.932651 0.000000 2.052820 5.271865 4.604864 4.468356 3.339754 3.875072 5.131964 3.514192 2.197470 1.091423 5.348682 4.397175 6.064804 5.559421 4.642965 2.562015 0.000000 3.929087 0.990617 3.763576 2.603804 2.525768 1.986784 3.255812 3.293223 4.454181 4.670869 2.075765 3.587698 3.882675 2.878877 4.109355 5.424115 5.715074 0.000000 C7H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:7,4,9,10,8,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:18OOO1CC3C3CC3C3C3HHHHHHHH/rB:;;;s1s4;s2s5;s4;s3s6;s8;s1s9;s4;s4;s7;s7;s7;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 2.0415908 1.1209977 0.7736264 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= 2926 NPrTT= 15112 LenC2= 2813 LenP2D= 10255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.42D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -496.327530020193 -495.589625488359 0.737904531834 -496.206468981583 -0.616843493224 -496.542704881431 -0.336235899848 -496.546642688052 -0.003937806620 -496.562647930798 -0.016005242746 -496.563777079543 -0.001129148745 -496.564101163116 -0.000324083573 -496.564178106027 -0.000076942911 -496.564195503875 -0.000017397848 -496.564198115703 -0.000002611828 -496.564198376432 -0.000000260729 -496.564198395039 -0.000000018607 -496.564198440074 -0.000000045035 -496.564198456370 -0.000000016296 -496.564198476687 -0.000000020318 -496.564198477535 -0.000000000847 -496.564198477595 -0.000000000061 -496.564198477597 -0.000000000002 -496.564198478 19 4.942932147594e+02 -2.192011392613e+03 6.857233781603e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24056168. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24050271. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.13D-15 1.75D-09 XBig12= 3.03D+02 1.45D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.13D-15 1.75D-09 XBig12= 1.55D+02 2.16D+00. 54 vectors produced by pass 2 Test12= 5.13D-15 1.75D-09 XBig12= 6.80D-01 1.11D-01. 54 vectors produced by pass 3 Test12= 5.13D-15 1.75D-09 XBig12= 1.93D-04 1.96D-03. 36 vectors produced by pass 4 Test12= 5.13D-15 1.75D-09 XBig12= 2.98D-08 2.16D-05. 6 vectors produced by pass 5 Test12= 5.13D-15 1.75D-09 XBig12= 3.09D-12 2.07D-07. 1 vectors produced by pass 6 Test12= 5.13D-15 1.75D-09 XBig12= 4.54D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 259 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.502 5.952 94.293 -6.242 -0.322 48.020 236.980 71.627 218.039 -25.933 -9.790 73.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT445.700S 2017-04-26T16:30:32.000+02:00 -18.85287 -18.80916 -18.73260 -9.99264 -9.99105 -9.98517 -9.98423 -9.93859 -9.92470 -9.91088 -1.03556 -0.98991 -0.92538 -0.76343 -0.73846 -0.69857 -0.62224 -0.60081 -0.55984 -0.53446 -0.48015 -0.46417 -0.43580 -0.41731 -0.41478 -0.37869 -0.36627 -0.36066 -0.35580 -0.34981 -0.34246 -0.32989 -0.31619 -0.30779 -0.24727 -0.20519 -0.19124 -0.08194 -0.05137 0.00645 0.03400 0.06626 0.09114 0.09459 0.10721 0.11434 0.13176 0.13847 0.15182 0.15775 0.16443 0.17230 0.20479 0.21628 0.23001 0.23830 0.24616 0.25063 0.27271 0.28432 0.30393 0.31631 0.32636 0.33023 0.34820 0.36172 0.37801 0.38814 0.38963 0.40237 0.43563 0.44019 0.45316 0.46061 0.48034 0.51755 0.54302 0.56870 0.61125 0.65598 0.67934 0.72007 0.76049 0.80005 0.80841 0.83368 0.83960 0.85473 0.87761 0.91820 0.93300 0.98664 1.00451 1.03949 1.06008 1.06783 1.08186 1.09834 1.11444 1.13307 1.17456 1.29019 1.36957 1.66216 1.70683 1.71679 22.29265 22.46406 22.52218 22.56667 22.62028 22.63737 22.67791 41.47098 41.50448 41.57177 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C H H H H H H H H -0.224414 -0.373413 -0.227363 -0.490330 0.219448 0.015507 -0.652292 0.150942 -0.273678 -0.152038 0.202225 0.252846 0.228154 0.222160 0.238014 0.259047 0.253501 0.351684 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.224414 -0.021729 -0.227363 -0.035259 0.219448 0.015507 0.036035 0.150942 -0.014630 0.101463 0.00000 2.04857405e+00 1.15552187e+00 -2.58600677e-01 1.11501927e+02 5.95247032e+00 9.42930740e+01 -6.24235807e+00 -3.21723626e-01 4.80204499e+01 -6.1319 -4.4803 -0.0002 0.0001 0.0009 13.6435 40.8944 85.5336 135.7736 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 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 40.0577 85.5276 135.7529 199.9347 239.1845 305.4856 317.2134 326.6258 348.8483 465.6777 486.1086 498.1417 525.0189 597.4115 651.3844 736.9956 759.9393 809.8735 821.9898 891.9849 929.5682 950.7368 997.9725 1058.5957 1061.1948 1140.3277 1187.0717 1210.8651 1238.6048 1262.6409 1314.3800 1357.0016 1385.2758 1399.7808 1470.2702 1475.5971 1486.8495 1552.8564 1589.3356 1629.0670 2979.4582 2990.7119 3047.8749 3089.7277 3098.3403 3176.6710 3208.6379 3564.5387 2.8012 4.7400 5.1244 1.0913 4.1093 4.2083 2.4512 1.8536 2.0809 7.3529 4.7334 4.9582 5.2524 5.4678 5.5173 3.1668 1.2871 6.2826 1.7921 2.4611 1.3003 2.3134 2.9920 1.7922 1.9067 2.5353 3.0895 1.4570 1.7534 1.4110 1.5062 1.5849 1.8287 1.8002 1.0652 1.0651 1.0793 8.2602 9.1897 7.3591 1.0653 1.0356 1.0956 1.1006 1.1010 1.0881 1.1016 1.0655 0.0026 0.0204 0.0556 0.0257 0.1385 0.2314 0.1453 0.1165 0.1492 0.9395 0.6590 0.7249 0.8530 1.1498 1.3793 1.0134 0.4379 2.4279 0.7134 1.1537 0.6620 1.2320 1.7557 1.1833 1.2651 1.9424 2.5650 1.2586 1.5849 1.3254 1.5331 1.7196 2.0676 2.0782 1.3567 1.3663 1.4059 11.7356 13.6768 11.5067 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