Gaussian 09 GINC-KIMIK2132 CBGUSER 000078515 EM64L-G09RevD.01 13-Jun-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 128.08440000000002 0 1 AuxInfo=1/0/N:9,6,8,7,10,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16OOC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s3;s2s4;s3;s3;s5;s6s8;s1s7;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22782.inp" -scrdir="/scratch/" chk=000078515.chk nprocshared=8 mem=31GB #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 000078515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 12 12 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 3 4 5 6 6 7 7 8 8 9 10 4 10 5 16 4 6 7 5 8 9 11 10 12 9 13 14 15 1.3627 1.3586 1.3635 0.9727 1.3911 1.4058 1.4198 1.3937 1.3981 1.4017 1.0857 1.3757 1.0807 1.3972 1.0878 1.0871 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 4 4 6 1 1 3 2 2 4 3 3 9 3 3 10 5 5 9 6 6 8 1 1 7 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 16 6 7 7 3 5 5 4 8 8 9 11 11 10 12 12 9 13 13 8 14 14 7 15 15 106.875 108.5847 118.5395 105.7725 135.6879 110.2329 125.6642 124.1029 122.5206 121.0863 116.3931 118.6699 121.1167 120.2134 106.3704 127.5722 126.0574 121.247 119.9953 118.7577 121.0476 119.4008 119.5516 110.7491 115.5684 133.6825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 16 16 6 6 7 7 4 4 7 7 4 4 6 6 1 1 3 3 2 2 4 4 3 3 11 11 3 3 12 12 5 5 13 13 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 10 10 5 5 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 3 5 7 15 4 8 1 5 1 5 9 11 9 11 10 12 10 12 2 8 2 8 9 13 9 13 8 14 8 14 1 15 1 15 6 14 6 14 0.01 -179.9978 -0.0015 179.9964 -179.9739 -0.0301 179.9878 -0.0045 -0.0143 179.9933 -0.0142 -179.9973 179.9887 0.0057 0.0129 -179.9981 -179.9898 -0.0009 -0.0407 -179.9869 179.9505 0.0043 -179.932 0.0319 0.0151 179.979 0.0335 -179.9806 -179.9833 0.0026 -0.0073 179.9954 -179.9965 0.0062 -0.0345 179.9796 -179.9988 0.0152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 100 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2547 LenP2D= 9562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.10D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01982 0.02037 0.02064 0.02079 0.02094 0.02120 0.02121 0.02140 0.02149 0.02172 0.02175 0.02254 0.02371 0.13447 0.16000 0.16000 0.16005 0.16147 0.17177 0.22108 0.22815 0.23419 0.23861 0.24926 0.25136 0.33061 0.35141 0.35153 0.35335 0.35932 0.35967 0.40724 0.41303 0.42085 0.44473 0.45853 0.45929 0.46753 0.50833 0.52029 0.53039 0.53829 RFO step: Lambda=-3.24101744D-06. 1 2 0.00079444 0.00000079 0.00000073 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 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 2.66365 2.67295 2.64614 1.87065 2.69290 2.68370 2.75329 2.66189 2.67301 2.66117 2.06736 2.60534 2.05635 2.69004 2.07461 2.07001 2.05391 1.83713 1.92904 2.08725 1.84446 2.35147 1.92704 2.20841 2.14774 2.07264 2.17414 2.03641 2.05648 2.11508 2.11163 1.86637 2.21637 2.20045 2.11255 2.08334 2.08729 2.12594 2.09034 2.06690 1.94979 2.00653 2.32687 0.00003 -3.14157 -0.00004 3.14157 3.14156 -0.00007 -3.14159 0.00001 -0.00002 3.14158 -0.00006 3.14159 3.14156 0.00002 -0.00001 -3.14158 3.14156 -0.00001 0.00001 -3.14155 -3.14159 0.00004 -3.14158 0.00000 -0.00003 3.14156 0.00006 -3.14155 -3.14158 -0.00001 0.00003 -3.14158 -3.14158 -0.00001 -0.00002 -3.14159 3.14158 0.00001 -0.00041 0.00057 -0.00009 -0.00031 -0.00047 0.00017 -0.00028 -0.00011 -0.00006 -0.00011 -0.00001 0.00011 -0.00002 0.00012 -0.00009 -0.00007 -0.00008 -0.00018 -0.00023 0.00009 0.00014 -0.00023 0.00025 -0.00027 0.00001 0.00023 -0.00024 0.00001 0.00000 0.00004 -0.00004 -0.00006 -0.00007 0.00012 0.00004 0.00006 -0.00010 -0.00015 -0.00002 0.00017 -0.00016 -0.00025 0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00054 0.00099 0.00052 0.00013 -0.00050 -0.00016 0.00010 0.00000 -0.00030 -0.00013 -0.00006 -0.00053 -0.00002 -0.00008 -0.00011 -0.00003 -0.00001 -0.00035 0.00002 0.00002 0.00011 -0.00013 0.00011 0.00000 -0.00011 -0.00026 0.00002 0.00024 0.00006 -0.00013 0.00007 0.00022 -0.00024 0.00003 -0.00022 0.00014 0.00008 0.00002 0.00022 -0.00024 -0.00008 -0.00050 0.00058 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00091 0.00110 -0.00029 -0.00064 -0.00100 0.00047 -0.00069 -0.00027 0.00003 -0.00014 0.00003 0.00054 -0.00001 0.00044 -0.00019 -0.00017 -0.00022 -0.00060 -0.00164 0.00041 0.00022 -0.00063 0.00079 -0.00076 -0.00003 0.00094 -0.00082 -0.00012 -0.00006 0.00029 -0.00023 -0.00022 -0.00049 0.00071 0.00037 0.00032 -0.00068 -0.00056 -0.00039 0.00095 -0.00019 -0.00193 0.00212 -0.00007 -0.00005 0.00009 0.00005 -0.00003 0.00005 0.00000 -0.00001 0.00002 0.00001 0.00009 0.00000 0.00006 -0.00002 0.00003 -0.00001 0.00005 0.00001 0.00000 -0.00007 0.00002 -0.00005 -0.00004 -0.00001 0.00003 0.00006 -0.00011 -0.00007 -0.00002 0.00002 -0.00007 -0.00002 -0.00003 0.00002 0.00005 0.00001 0.00002 -0.00002 -0.00038 0.00208 0.00023 -0.00050 -0.00151 0.00031 -0.00059 -0.00026 -0.00026 -0.00027 -0.00003 0.00001 -0.00003 0.00036 -0.00030 -0.00020 -0.00023 -0.00095 -0.00163 0.00043 0.00033 -0.00076 0.00090 -0.00076 -0.00014 0.00067 -0.00080 0.00012 -0.00001 0.00016 -0.00015 0.00000 -0.00074 0.00074 0.00014 0.00046 -0.00060 -0.00054 -0.00017 0.00071 -0.00028 -0.00242 0.00270 -0.00006 -0.00004 0.00008 0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00008 0.00000 0.00005 -0.00002 0.00003 -0.00001 0.00005 0.00001 -0.00001 -0.00006 0.00001 -0.00004 -0.00003 -0.00001 0.00003 0.00005 -0.00009 -0.00006 -0.00002 0.00002 -0.00007 -0.00002 -0.00003 0.00002 0.00004 0.00000 0.00002 -0.00001 2.66327 2.67504 2.64637 1.87014 2.69139 2.68402 2.75270 2.66163 2.67275 2.66090 2.06733 2.60535 2.05633 2.69040 2.07430 2.06981 2.05368 1.83617 1.92741 2.08768 1.84479 2.35072 1.92794 2.20765 2.14760 2.07331 2.17334 2.03654 2.05647 2.11524 2.11147 1.86636 2.21563 2.20119 2.11269 2.08380 2.08669 2.12540 2.09018 2.06761 1.94951 2.00411 2.32957 -0.00003 3.14158 0.00004 -3.14157 3.14155 -0.00003 -3.14159 0.00000 0.00000 3.14159 0.00002 3.14159 -3.14157 0.00000 0.00002 3.14159 -3.14157 0.00000 0.00000 3.14157 -3.14158 -0.00001 3.14157 -0.00001 0.00000 -3.14158 -0.00003 3.14158 3.14159 0.00001 -0.00004 3.14158 3.14158 0.00001 0.00002 -3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000566 0.000148 0.003906 0.000794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.195754e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 3 4 5 6 6 7 7 8 8 9 10 4 10 5 16 4 6 7 5 8 9 11 10 12 9 13 14 15 1.4095 1.4145 1.4003 0.9899 1.425 1.4202 1.457 1.4086 1.4145 1.4082 1.094 1.3787 1.0882 1.4235 1.0978 1.0954 1.0869 -DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 5 4 4 6 1 1 3 2 2 4 3 3 9 3 3 10 5 5 9 6 6 8 1 1 7 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 16 6 7 7 3 5 5 4 8 8 9 11 11 10 12 12 9 13 13 8 14 14 7 15 15 105.2596 110.5257 119.5905 105.6799 134.7296 110.4111 126.5324 123.0565 118.7535 124.5688 116.6777 117.8276 121.1851 120.9873 106.9349 126.9888 126.0763 121.0402 119.3667 119.5932 121.8075 119.7679 118.4246 111.7145 114.966 133.3195 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004 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 4 4 16 16 6 6 7 7 4 4 7 7 4 4 6 6 1 1 3 3 2 2 4 4 3 3 11 11 3 3 12 12 5 5 13 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 10 10 5 5 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 3 5 7 15 4 8 1 5 1 5 9 11 9 11 10 12 10 12 2 8 2 8 9 13 9 13 8 14 8 14 1 15 1 15 6 14 6 0.0019 180.0015 -0.0022 -180.0014 179.9981 -0.0041 -179.9999 0.0005 -0.0009 179.9994 -0.0033 179.9996 -180.0019 0.001 -0.0004 180.0006 -180.0017 -0.0007 0.0004 180.0024 -180.0 0.002 180.0005 0.0 -0.0016 -180.0021 0.0037 180.0023 180.0008 -0.0006 0.0017 180.0006 180.0007 -0.0004 -0.0012 -179.9998 -180.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:9,6,8,7,10,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16OOC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s3;s2s4;s3;s3;s5;s6s8;s1s7;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 2.921533 0.000000 2.259059 3.707598 0.000000 1.362692 2.417598 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-1.30303 -0.02914 -0.08985 0.24565 0.26310 -0.71877 -0.00220 0.41459 -0.61780 0.29762 0.16212 -0.07190 0.31998 0.13595 -0.01049 -0.00785 -0.00887 0.04523 0.03512 -0.08703 0.00476 0.01571 -0.01206 0.00263 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13226 0.85936 0.95382 0.86566 1.00581 1.23140 1.23360 0.12666 0.33267 0.44025 1.13224 0.85948 0.94836 0.88326 1.07311 1.09170 1.31684 0.25092 0.32641 0.51720 1.17426 0.81395 0.76008 0.36593 0.92794 0.92516 0.81005 -0.12980 -0.19310 0.22204 1.17421 0.81384 0.76682 0.28873 0.84908 0.87963 0.89676 -0.01584 0.06577 0.21142 1.17431 0.81400 0.77380 0.25450 0.95349 0.79766 0.83521 -0.04247 0.00846 0.19080 1.17431 0.81412 0.74598 0.54104 0.90838 0.93699 0.79352 0.10174 0.17730 0.25197 1.17427 0.81414 0.74678 0.51089 0.91424 0.93001 0.82222 0.07718 0.14334 0.26449 1.17427 0.81416 0.74380 0.52372 0.91596 0.91776 0.82843 0.13116 0.08295 0.28795 1.17438 0.81415 0.75555 0.49945 0.93203 0.92371 0.76711 0.05662 0.04006 0.24393 1.17441 0.81410 0.77684 0.44641 0.84545 0.88542 0.83728 0.08846 0.07831 0.22893 0.51918 0.23238 0.51362 0.21816 0.51757 0.26049 0.51941 0.25184 0.51414 0.22088 0.49235 0.14665 1.1051 1.2573 0.0010 1.6740 -40.7571 -56.8559 -61.3534 -4.0233 0.0023 0.0016 12.2317 -3.8671 -8.3646 -4.0233 0.0023 0.0016 4.7964 16.9881 -0.0024 6.5840 -17.7655 0.0110 -1.8808 -5.7254 0.0041 0.0005 -741.7017 -603.0388 -64.8952 -25.5837 0.0169 -17.2798 0.0060 0.0020 -0.0058 -194.3260 -184.2613 -122.3839 -0.0047 0.0126 -0.4009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:9,6,8,7,10,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16OOC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s3;s2s4;s3;s3;s5;s6s8;s1s7;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 2.922818 0.000000 2.327772 3.747364 0.000000 1.409542 2.417153 1.425021 0.000000 2.516911 1.400278 2.490923 1.408612 0.000000 3.658726 4.293929 1.420154 2.458896 2.895149 0.000000 2.311816 4.691481 1.456979 2.296894 3.656098 2.655557 0.000000 3.748804 2.491837 2.821839 2.402942 1.414498 2.474395 4.241600 0.000000 4.179092 3.780372 2.422213 2.781215 2.470569 1.408231 3.850783 1.423507 0.000000 1.414466 4.282769 2.278986 2.244327 3.619170 3.686064 1.378685 4.603694 4.622320 0.000000 4.523762 5.387892 2.196053 3.459583 3.989117 1.094000 3.013631 3.467006 2.183186 4.266404 0.000000 3.358223 5.764622 2.283573 3.355139 4.673315 3.114275 1.088174 5.097519 4.466687 2.202675 3.087958 0.000000 4.672068 2.754387 3.919477 3.404683 2.174650 3.458480 5.337153 1.097834 2.185207 5.639746 4.360595 6.192993 0.000000 5.274297 4.657768 3.421736 3.876226 3.447284 2.171352 4.794952 2.170429 1.095405 5.670239 2.515362 5.277405 2.487090 0.000000 2.116554 5.026390 3.356844 3.245957 4.561697 4.752113 2.266756 5.639328 5.708737 1.086882 5.263487 2.766567 6.649348 6.756716 0.000000 3.901267 0.989904 4.465359 3.248792 1.978061 4.764302 5.545676 2.561000 3.973589 5.239888 5.843334 6.597630 2.402658 4.676768 6.010824 0.000000 2.1385754 1.4919956 0.8788549 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= 112 112 112 112 112 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2542 LenP2D= 9498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.66D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -458.129487227600 -458.150553678113 -0.021066450514 -458.242040312965 -0.091486634851 -457.990607905332 0.251432407632 -458.258506598018 -0.267898692685 -458.283525844699 -0.025019246681 -458.283682149169 -0.000156304470 -458.283694656286 -0.000012507117 -458.283695362162 -0.000000705876 -458.283681670751 0.000013691412 -458.283681712655 -0.000000041904 -458.283681740523 -0.000000027868 -458.283681794219 -0.000000053696 -458.283681797846 -0.000000003627 -458.283681797922 -0.000000000076 -458.283681797930 -0.000000000008 -458.283681797935 -0.000000000004 -458.283681798 17 4.568702625866e+02 -2.052039212134e+03 6.459790752376e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21040132. IVT= 57782 IEndB= 57782 NGot= 4160749568 MDV= 4140666831 LenX= 4140666831 LenY= 4140653846 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.34798524e-01 4.94664518e-01 3.88903223e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.002703451 -0.046272962 -0.000006272 -0.012577548 -0.025459830 -0.000029224 0.014265806 0.019886511 -0.000041398 0.022076844 -0.014491281 -0.000004075 0.004851063 0.015156542 0.000054820 0.003172998 0.013025082 0.000032764 -0.024614420 0.007227758 0.000019391 0.008542607 -0.001655907 0.000028531 -0.006544350 0.014968105 -0.000049767 -0.028319621 0.014817176 -0.000003652 -0.001763434 0.005753443 0.000004867 -0.002814079 0.003826655 -0.000000771 0.006778271 -0.003588618 -0.000003294 0.004046877 0.003455041 -0.000004955 -0.004566923 -0.000659765 0.000000982 0.014762458 -0.005987950 0.000002054 0.046272962 0.012185621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -458.293169495629 -458.293184825243 -0.000015329614 -458.293147959137 0.000036866106 -458.293206744711 -0.000058785574 -458.293208663473 -0.000001918762 -458.293208707646 -0.000000044173 -458.293208711651 -0.000000004005 -458.293208712194 -0.000000000543 -458.293208712235 -0.000000000042 -458.293208712246 -0.000000000011 -458.293208712 10 4.561440346871e+02 -2.034227110372e+03 6.376038103501e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21039338. IVT= 57782 IEndB= 57782 NGot= 4160749568 MDV= 4140666831 LenX= 4140666831 LenY= 4140653846 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -18.826550 -18.800025 -9.978935 -9.960932 -9.960727 -9.922000 -9.913706 -9.912907 -9.911979 -9.908001 -1.015521 -0.977876 -0.782543 -0.728286 -0.684959 -0.664610 -0.582764 -0.559101 -0.534133 -0.494768 -0.461872 -0.446274 -0.421514 -0.401947 -0.396566 -0.371512 -0.347720 -0.344509 -0.338616 -0.314325 -0.304079 -0.297226 -0.248384 -0.213866 -0.191494 -0.052335 -0.027360 0.010383 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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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13241 0.85924 0.95991 0.89522 0.98030 1.19505 1.23785 0.16346 0.34137 0.45255 1.13231 0.85942 0.95055 0.89828 1.07545 1.05830 1.31868 0.27017 0.32576 0.52541 1.17434 0.81401 0.75740 0.41234 0.90997 0.90974 0.80043 -0.11627 -0.19186 0.22992 1.17431 0.81389 0.76345 0.34923 0.83792 0.85924 0.87863 -0.03074 0.05609 0.21743 1.17440 0.81402 0.77184 0.30282 0.93816 0.78154 0.83004 -0.01704 -0.00632 0.20212 1.17434 0.81414 0.74654 0.55176 0.90395 0.93108 0.78864 0.10150 0.16713 0.25319 1.17432 0.81416 0.74791 0.51696 0.90240 0.92547 0.81248 0.07893 0.13185 0.26667 1.17432 0.81420 0.74336 0.53470 0.91275 0.90087 0.81920 0.13486 0.05518 0.28755 1.17441 0.81418 0.75546 0.51200 0.92678 0.91185 0.76465 0.04648 0.04262 0.24815 1.17450 0.81411 0.77718 0.46314 0.83234 0.86992 0.82976 0.08660 0.07150 0.23665 0.51467 0.23969 0.50995 0.22676 0.51252 0.26687 0.51559 0.26070 0.51048 0.22732 0.48358 0.15645 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C H H H H H H -0.217364 -0.414346 0.299980 0.080547 0.208420 -0.432264 -0.371152 -0.376980 -0.196579 -0.155675 0.245636 0.263288 0.220603 0.223717 0.262199 0.359968 0.00000 4.56724376e-01 5.71554145e-01 -1.07041076e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1609 1.4527 0.0000 1.8596 -40.1581 -56.2416 -61.9371 -4.8040 0.0004 0.0005 12.6208 -3.4627 -9.1581 -4.8040 0.0004 0.0005 2.9704 16.8853 -0.0191 8.9472 -18.3403 -0.0047 -1.9962 -5.4862 -0.0053 0.0002 -752.0945 -619.1614 -66.0274 -30.4630 -0.0031 -28.1978 -0.0036 -0.0105 -0.0096 -196.0333 -189.5818 -127.9695 -0.0004 -0.0018 -1.1699 0 -458.2932087 7.218E-9 2.879E-4 9.3832634,-2.5744212,-6.8088422,-3.5716207,0.0003139,0.000349 C01 [X(C8H6O2)] 0.4567244 0.5715541 -0.0000107 @ 0.000874488 -0.000380553 -0.000004126 0.000359072 -0.000058868 -0.000000943 -0.000093164 -0.000779309 -0.000002810 -0.000531992 0.000536654 0.000001588 -0.000263161 -0.000148691 0.000003345 0.000074262 0.000116689 0.000005342 0.000367928 0.000157069 -0.000002349 -0.000034126 -0.000374108 0.000000324 0.000164042 0.000241412 -0.000003579 -0.000786319 0.000610844 0.000003256 0.000037950 0.000003173 -0.000000173 0.000083458 0.000047252 -0.000000117 -0.000066018 0.000094366 -0.000000324 -0.000114180 0.000013835 -0.000000321 0.000224171 -0.000244420 0.000000579 -0.000296413 0.000164652 0.000000309 128.08440000000002 AuxInfo=1/0/N:9,6,8,7,10,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16OOC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s3;s2s4;s3;s3;s5;s6s8;s1s7;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000078515 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:9,6,8,7,10,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16OOC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s3;s2s4;s3;s3;s5;s6s8;s1s7;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23334.inp" -scrdir="/scratch/" chk=000078515-Freq.chk nprocshared=8 mem=31GB #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 000078515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 12 12 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 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 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| 0.000839 0.000277 0.004673 0.001234 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.098557e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 482.1860658780 112 264 112 35 35 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:9,6,8,7,10,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16OOC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s3;s2s4;s3;s3;s5;s6s8;s1s7;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 2.922818 0.000000 2.327773 3.747364 0.000000 1.409541 2.417153 1.425021 0.000000 2.516911 1.400278 2.490923 1.408612 0.000000 3.658725 4.293929 1.420154 2.458896 2.895149 0.000000 2.311815 4.691480 1.456980 2.296894 3.656098 2.655557 0.000000 3.748804 2.491837 2.821839 2.402942 1.414499 2.474394 4.241600 0.000000 4.179092 3.780371 2.422213 2.781215 2.470568 1.408230 3.850783 1.423507 0.000000 1.414466 4.282769 2.278987 2.244327 3.619170 3.686064 1.378685 4.603695 4.622321 0.000000 4.523761 5.387891 2.196052 3.459583 3.989116 1.094000 3.013631 3.467006 2.183186 4.266404 0.000000 3.358223 5.764622 2.283574 3.355139 4.673315 3.114276 1.088174 5.097520 4.466687 2.202675 3.087957 0.000000 4.672068 2.754387 3.919477 3.404684 2.174651 3.458480 5.337153 1.097834 2.185207 5.639746 4.360596 6.192994 0.000000 5.274297 4.657768 3.421736 3.876227 3.447284 2.171353 4.794952 2.170429 1.095405 5.670240 2.515363 5.277406 2.487091 0.000000 2.116554 5.026389 3.356844 3.245957 4.561697 4.752113 2.266756 5.639328 5.708737 1.086881 5.263486 2.766568 6.649348 6.756716 0.000000 3.901267 0.989905 4.465359 3.248793 1.978061 4.764302 5.545677 2.561001 3.973590 5.239889 5.843334 6.597630 2.402657 4.676768 6.010824 0.000000 C8H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:9,6,8,7,10,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16OOC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s3;s2s4;s3;s3;s5;s6s8;s1s7;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;; 2.1385757 1.4919956 0.8788549 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= 2628 NPrTT= 13758 LenC2= 2542 LenP2D= 9498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.66D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -458.152609869359 -458.167136079540 -0.014526210181 -458.254355753107 -0.087219673567 -458.269791062764 -0.015435309657 -458.291690521677 -0.021899458912 -458.293162003203 -0.001471481527 -458.293190030448 -0.000028027245 -458.293202300194 -0.000012269746 -458.293202916917 -0.000000616723 -458.293202812924 0.000000103993 -458.293203013022 -0.000000200098 -458.293203014666 -0.000000001645 -458.293203021519 -0.000000006852 -458.293203021802 -0.000000000283 -458.293203021818 -0.000000000016 -458.293203021818 -0.000000000001 -458.293203022 16 4.561441183545e+02 -2.034227314090e+03 6.376039268353e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21039522. IVT= 57966 IEndB= 57966 NGot= 4160749568 MDV= 4140666647 LenX= 4140666647 LenY= 4140653662 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21032741. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 2.76D+02 1.17D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 8.42D+01 1.63D+00. 48 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 6.55D-01 1.18D-01. 48 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 4.58D-04 3.41D-03. 37 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 7.29D-08 3.19D-05. 8 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 5.25D-12 2.80D-07. 2 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 1.07D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 239 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.557 3.337 102.693 0.002 0.002 36.888 242.154 13.835 241.444 0.005 0.005 52.661 (Enter /mnt/data/applications/G09/g09/l716.exe) PT274.200S 2017-06-13T09:57:09.000+02:00 -18.82655 -18.80003 -9.97893 -9.96093 -9.96072 -9.92200 -9.91370 -9.91291 -9.91197 -9.90800 -1.01552 -0.97788 -0.78254 -0.72829 -0.68496 -0.66461 -0.58276 -0.55910 -0.53413 -0.49477 -0.46187 -0.44627 -0.42151 -0.40195 -0.39656 -0.37151 -0.34772 -0.34451 -0.33861 -0.31432 -0.30408 -0.29722 -0.24838 -0.21387 -0.19150 -0.05233 -0.02736 0.01038 0.02269 0.06519 0.09069 0.11299 0.11562 0.12589 0.14081 0.14786 0.15764 0.16525 0.20154 0.22599 0.23671 0.25737 0.26126 0.28377 0.29375 0.30912 0.31973 0.32494 0.33203 0.35207 0.35521 0.35714 0.36802 0.37038 0.39483 0.40371 0.41330 0.42121 0.42506 0.43637 0.44904 0.49757 0.50161 0.51529 0.57961 0.61502 0.62777 0.64280 0.65434 0.68105 0.69554 0.70069 0.73921 0.78308 0.82595 0.83692 0.87604 0.91038 0.93835 0.95896 0.99190 1.02316 1.07095 1.10772 1.11960 1.14607 1.17305 1.22351 1.33473 1.41359 1.71973 1.75478 22.24684 22.45434 22.53641 22.55719 22.61950 22.67286 22.69671 22.77006 41.51028 41.52292 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C H H H H H H -0.217353 -0.414362 0.299986 0.080571 0.208373 -0.432268 -0.371136 -0.376955 -0.196579 -0.155670 0.245628 0.263284 0.220595 0.223706 0.262202 0.359977 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.217353 -0.054385 0.299986 0.080571 0.208373 -0.186640 -0.107852 -0.156360 0.027127 0.106532 0.00000 4.22885738e-01 5.97021962e-01 -1.12357295e-05 1.23557404e+02 3.33748200e+00 1.02692584e+02 1.88953574e-03 1.78501889e-03 3.68875370e+01 -7.6881 -0.0007 0.0003 0.0008 8.5979 9.9559 174.4699 203.2869 262.4975 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 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 174.4697 203.2867 262.4973 283.7509 350.6064 465.6266 489.8937 532.2988 557.6433 587.4660 605.1376 652.7592 723.0847 752.3177 787.1405 816.3213 848.7821 855.8789 870.0545 952.2339 992.5394 1015.5826 1052.7080 1111.1677 1145.6430 1167.2662 1218.1959 1244.0016 1271.8027 1334.7007 1415.7065 1437.6778 1467.2553 1530.8604 1597.0087 1647.8515 3118.3469 3144.3948 3168.1059 3222.9484 3264.1821 3576.5283 6.1453 4.0038 6.0021 3.8375 1.1443 4.3212 8.2505 4.0979 4.0295 5.6759 3.8858 6.5574 2.0104 1.2776 2.0682 5.7067 1.3381 6.8279 1.4427 1.3069 3.4362 2.7442 2.2677 1.4666 2.0270 1.2153 1.9069 1.5429 2.0943 2.5147 4.0006 4.8002 3.2065 4.5826 7.4058 7.6210 1.0883 1.0902 1.0985 1.0924 1.1073 1.0661 0.1102 0.0975 0.2437 0.1820 0.0829 0.5520 1.1666 0.6841 0.7383 1.1541 0.8384 1.6462 0.6193 0.4260 0.7550 2.2406 0.5680 2.9469 0.6435 0.6982 1.9944 1.6676 1.4806 1.0669 1.5675 0.9756 1.6673 1.4068 1.9959 2.6394 4.7242 5.8456 4.0672 6.3276 11.1284 12.1926 6.2352 6.3506 6.4958 6.6854 6.9510 8.0347 0.5381 21.4746 10.8860 5.9618 126.8248 0.7032 0.7932 0.3647 0.7598 0.9575 1.9942 1.2641 74.3365 2.3664 92.9342 9.6576 0.6831 25.7031 14.3775 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