Gaussian 09 GINC-KIMIK2077 CBGUSER 000013453 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.13729999999993 0 1 AuxInfo=1/0/N:13,14,8,9,10,11,6,7,15,16,12,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s3s10s11;s8;s9;s1s13;s2s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21452.inp" -scrdir="/scratch/" chk=000013453.chk nprocshared=4 mem=3GB #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 000013453 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 4 15 5 16 12 6 8 7 9 10 17 11 18 13 19 14 20 12 21 12 22 15 23 16 24 25 26 1.3483 1.3589 1.3484 1.3588 1.2248 1.4337 1.3636 1.4337 1.3635 1.3416 1.0873 1.3416 1.0873 1.4154 1.0811 1.4153 1.0812 1.4905 1.085 1.4904 1.0849 1.3754 1.0805 1.3755 1.0804 1.0803 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|estimate D2E/DX2|estimate D2E/DX2|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 A35 A36 A37 A38 A39 A40 A41 4 5 1 1 6 2 2 7 4 4 10 5 5 11 4 4 13 5 5 14 6 6 12 7 7 12 3 3 10 8 8 15 9 9 16 1 1 13 2 2 14 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 15 16 6 8 8 7 9 9 10 17 17 11 18 18 13 19 19 14 20 20 12 21 21 12 22 22 10 11 11 15 23 23 16 24 24 13 25 25 14 26 26 105.9116 105.9093 121.4457 111.934 126.6202 121.4416 111.9332 126.6251 123.5153 116.47 120.0123 123.5251 116.4637 120.0087 105.4694 127.3844 127.1463 105.4747 127.3778 127.1476 119.6806 121.8999 118.418 119.679 121.9017 118.4176 123.0705 123.0759 113.8535 106.1165 127.6043 126.2792 106.1113 127.6179 126.2708 110.5685 115.6328 133.7988 110.5715 115.6323 133.7962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 15 15 4 4 16 16 5 5 1 1 8 8 1 1 6 6 2 2 9 9 2 2 7 7 4 4 17 17 5 5 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 4 4 15 15 5 5 16 16 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 6 8 13 25 7 9 14 26 10 17 10 17 13 19 13 19 11 18 11 18 14 20 14 20 12 21 12 21 12 22 12 22 15 23 15 23 16 24 16 24 3 11 3 11 3 10 3 10 1 25 1 25 2 26 2 26 179.9072 -0.0013 0.0053 -179.9982 179.9055 0.0013 0.0015 -179.9977 -1.9206 178.6322 177.9737 -1.4736 -0.003 179.9691 -179.9058 0.0664 2.1399 -178.4346 -177.9708 1.4547 -0.0034 179.9759 -179.9016 0.0777 -179.2671 0.2816 0.1615 179.7102 179.2353 -0.2841 -0.1708 -179.6902 0.006 179.999 -179.9662 0.0267 0.0041 179.9961 -179.9753 0.0168 -0.8793 179.2433 179.5563 -0.321 0.8999 -179.2228 -179.564 0.3133 -0.0071 179.9972 179.9998 0.0041 -0.0035 179.9955 -179.9957 0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 5618 LenP2D= 18604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.52D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00891 0.00892 0.01613 0.01643 0.01897 0.01901 0.02049 0.02051 0.02133 0.02136 0.02230 0.02230 0.02254 0.02256 0.02262 0.02278 0.02370 0.02372 0.02428 0.02439 0.02845 0.02861 0.04559 0.13835 0.14135 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16022 0.16104 0.18115 0.20495 0.22000 0.22000 0.22084 0.22189 0.23349 0.24021 0.25000 0.25000 0.25061 0.30749 0.32214 0.33401 0.35041 0.35126 0.35320 0.35404 0.35858 0.35885 0.35942 0.35958 0.36061 0.36169 0.36573 0.37733 0.40461 0.40995 0.41985 0.45046 0.45581 0.47574 0.50053 0.52169 0.53876 0.53936 0.56843 0.57223 0.84350 RFO step: Lambda=-4.04161100D-07. 1 2 0.00068006 0.00000032 0.00000068 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A35 A36 A37 A38 A39 A40 A41 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.68702 2.64778 2.68703 2.64778 2.42435 2.71324 2.64415 2.71324 2.64415 2.59569 2.07607 2.59569 2.07607 2.72054 2.05702 2.72054 2.05702 2.80173 2.07194 2.80173 2.07194 2.62379 2.05583 2.62379 2.05583 2.05346 2.05346 1.86289 1.86289 2.08183 1.89386 2.30750 2.08183 1.89386 2.30750 2.20752 2.03051 2.04515 2.20752 2.03051 2.04515 1.88025 2.18679 2.21615 1.88025 2.18679 2.21615 2.10931 2.10510 2.06878 2.10931 2.10510 2.06878 2.12804 2.12804 2.02710 1.86282 2.21827 2.20210 1.86282 2.21827 2.20210 1.92496 2.01858 2.33964 1.92496 2.01858 2.33964 -3.14154 0.00009 0.00014 3.14147 3.14152 -0.00007 -0.00009 -3.14147 -0.00026 3.14127 3.14129 -0.00036 -0.00027 -3.14155 3.14136 0.00008 0.00028 -3.14125 -3.14132 0.00034 0.00020 3.14151 -3.14139 -0.00008 3.14137 -0.00012 -0.00016 3.14154 -3.14137 0.00012 0.00016 -3.14154 0.00035 -3.14151 -3.14156 -0.00023 -0.00025 3.14154 -3.14155 0.00024 0.00061 -3.14147 -3.14108 0.00002 -0.00062 3.14146 3.14107 -0.00003 -0.00030 -3.14157 3.14155 0.00028 0.00021 3.14154 -3.14158 -0.00025 0.00015 -0.00011 0.00015 -0.00011 -0.00015 -0.00003 0.00013 -0.00003 0.00013 0.00004 0.00002 0.00004 0.00002 0.00007 0.00002 0.00007 0.00002 0.00001 0.00003 0.00001 0.00003 0.00006 0.00002 0.00006 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00005 0.00010 -0.00005 -0.00005 0.00010 0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00003 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00005 0.00004 -0.00009 0.00005 0.00004 -0.00009 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00010 -0.00026 0.00010 -0.00026 -0.00015 0.00006 -0.00014 0.00006 -0.00014 -0.00003 -0.00003 -0.00003 -0.00003 0.00005 -0.00001 0.00005 -0.00001 0.00010 -0.00002 0.00010 -0.00003 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00007 -0.00011 0.00008 0.00003 -0.00011 0.00008 0.00003 0.00004 0.00003 -0.00007 0.00004 0.00003 -0.00007 -0.00005 0.00007 -0.00002 -0.00005 0.00007 -0.00002 0.00003 0.00003 -0.00004 -0.00009 0.00002 0.00007 -0.00009 0.00002 0.00007 0.00007 0.00006 -0.00013 0.00007 0.00006 -0.00013 0.00008 0.00001 0.00002 0.00004 -0.00009 -0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00008 0.00010 -0.00004 -0.00001 -0.00011 -0.00009 0.00002 0.00000 -0.00008 -0.00010 0.00003 0.00000 0.00012 0.00009 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00005 0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00003 -0.00037 0.00025 -0.00038 0.00024 0.00037 -0.00025 0.00038 -0.00024 -0.00004 -0.00007 -0.00001 -0.00003 0.00003 0.00007 0.00000 0.00004 0.00048 -0.00017 0.00047 -0.00017 -0.00003 -0.00013 0.00029 -0.00013 0.00029 0.00010 0.00008 0.00010 0.00008 0.00013 0.00006 0.00014 0.00006 -0.00003 0.00007 -0.00003 0.00007 0.00006 0.00005 0.00006 0.00006 0.00006 0.00006 0.00001 0.00001 -0.00031 -0.00020 0.00050 -0.00031 -0.00019 0.00050 0.00018 -0.00021 0.00003 0.00018 -0.00021 0.00003 0.00007 0.00005 -0.00012 0.00007 0.00005 -0.00012 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00009 0.00009 -0.00018 -0.00006 -0.00003 0.00009 -0.00006 -0.00003 0.00009 0.00017 0.00031 -0.00048 0.00017 0.00031 -0.00048 0.00011 -0.00014 -0.00044 0.00001 -0.00007 0.00011 0.00030 -0.00002 0.00000 -0.00010 0.00032 0.00022 0.00065 0.00005 0.00035 -0.00024 -0.00003 0.00005 -0.00026 -0.00018 -0.00046 0.00000 -0.00025 0.00021 -0.00006 -0.00011 0.00003 -0.00002 0.00006 0.00011 -0.00003 0.00003 -0.00091 -0.00035 -0.00030 0.00026 0.00064 0.00024 0.00017 -0.00023 -0.00005 0.00004 0.00000 0.00009 0.00006 -0.00003 0.00001 -0.00008 0.00083 0.00027 0.00029 -0.00028 -0.00058 -0.00018 -0.00019 0.00021 0.00057 -0.00043 0.00057 -0.00043 -0.00018 -0.00006 0.00016 -0.00006 0.00016 0.00008 0.00005 0.00008 0.00005 0.00019 0.00006 0.00019 0.00006 0.00006 0.00005 0.00006 0.00005 0.00009 0.00003 0.00009 0.00003 0.00006 0.00006 0.00003 0.00003 -0.00034 -0.00023 0.00058 -0.00034 -0.00023 0.00057 0.00006 -0.00013 0.00006 0.00006 -0.00013 0.00007 0.00011 0.00008 -0.00019 0.00011 0.00009 -0.00019 -0.00008 0.00009 -0.00001 -0.00008 0.00009 -0.00001 0.00012 0.00011 -0.00023 -0.00015 -0.00001 0.00016 -0.00015 -0.00001 0.00015 0.00024 0.00037 -0.00061 0.00024 0.00037 -0.00061 0.00019 -0.00013 -0.00042 0.00005 -0.00016 0.00010 0.00029 -0.00006 0.00000 -0.00008 0.00040 0.00033 0.00061 0.00004 0.00024 -0.00033 -0.00001 0.00005 -0.00035 -0.00029 -0.00044 0.00000 -0.00013 0.00031 -0.00004 -0.00008 0.00003 -0.00001 0.00004 0.00008 -0.00003 0.00002 -0.00086 -0.00034 -0.00028 0.00024 0.00061 0.00024 0.00016 -0.00021 -0.00042 0.00029 -0.00038 0.00033 0.00043 -0.00028 0.00038 -0.00032 0.00079 0.00020 0.00028 -0.00032 -0.00056 -0.00011 -0.00019 0.00025 2.68760 2.64735 2.68760 2.64735 2.42417 2.71318 2.64431 2.71318 2.64431 2.59576 2.07612 2.59576 2.07612 2.72073 2.05708 2.72073 2.05708 2.80179 2.07199 2.80179 2.07199 2.62388 2.05586 2.62389 2.05586 2.05352 2.05352 1.86292 1.86292 2.08148 1.89363 2.30807 2.08148 1.89363 2.30807 2.20759 2.03039 2.04521 2.20759 2.03039 2.04521 1.88036 2.18687 2.21595 1.88036 2.18687 2.21595 2.10923 2.10519 2.06876 2.10923 2.10519 2.06876 2.12815 2.12816 2.02688 1.86267 2.21826 2.20225 1.86267 2.21826 2.20225 1.92520 2.01895 2.33903 1.92520 2.01895 2.33904 -3.14135 -0.00004 -0.00029 3.14152 3.14136 0.00003 0.00020 -3.14153 -0.00026 3.14119 -3.14149 -0.00003 0.00034 -3.14151 -3.14159 -0.00025 0.00026 -3.14121 3.14152 0.00005 -0.00024 3.14151 -3.14152 0.00023 3.14133 -0.00020 -0.00013 3.14153 -3.14134 0.00020 0.00013 -3.14152 -0.00051 3.14134 3.14134 0.00001 0.00036 -3.14140 -3.14139 0.00003 0.00019 -3.14119 -3.14146 0.00035 -0.00019 3.14119 3.14146 -0.00035 0.00049 -3.14137 -3.14136 -0.00003 -0.00035 3.14142 3.14141 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000042 0.002152 0.000680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.342153e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 4 15 5 16 12 6 8 7 9 10 17 11 18 13 19 14 20 12 21 12 22 15 23 16 24 25 26 1.4219 1.4011 1.4219 1.4011 1.2829 1.4358 1.3992 1.4358 1.3992 1.3736 1.0986 1.3736 1.0986 1.4396 1.0885 1.4396 1.0885 1.4826 1.0964 1.4826 1.0964 1.3885 1.0879 1.3885 1.0879 1.0866 1.0866 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 5 1 1 6 2 2 7 4 4 10 5 5 11 4 4 13 5 5 14 6 6 12 7 7 12 3 3 10 8 8 15 9 9 16 1 1 13 2 2 14 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 15 16 6 8 8 7 9 9 10 17 17 11 18 18 13 19 19 14 20 20 12 21 21 12 22 22 10 11 11 15 23 23 16 24 24 13 25 25 14 26 26 106.7358 106.7358 119.28 108.5101 132.2099 119.2799 108.5101 132.21 126.4817 116.3399 117.1784 126.4817 116.3399 117.1784 107.7303 125.2937 126.976 107.7304 125.2937 126.9759 120.8547 120.6132 118.5321 120.8547 120.6132 118.5321 121.9277 121.9278 116.1445 106.7317 127.0974 126.1708 106.7317 127.0974 126.1709 110.292 115.6563 134.0517 110.292 115.6563 134.0517 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 15 15 4 4 16 16 5 5 1 1 8 8 1 1 6 6 2 2 9 9 2 2 7 7 4 4 17 17 5 5 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 4 4 15 15 5 5 16 16 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 6 8 13 25 7 9 14 26 10 17 10 17 13 19 13 19 11 18 11 18 14 20 14 20 12 21 12 21 12 22 12 22 15 23 15 23 16 24 16 24 3 11 3 11 3 10 3 10 1 25 1 25 2 26 2 -179.9968 0.0049 0.0079 179.993 179.9957 -0.0042 -0.005 -179.993 -0.0149 179.9815 -180.0171 -0.0207 -0.0153 -179.9976 -180.0133 0.0044 0.0158 -179.9805 180.0157 0.0194 0.0114 179.9953 -179.9885 -0.0046 179.9872 -0.0069 -0.0092 179.9967 -179.9874 0.0067 0.0089 -179.9971 0.0198 180.0049 180.0017 -0.0132 -0.0142 -180.0029 -179.9978 0.0135 0.035 -179.9932 -179.9708 0.0011 -0.0357 179.9925 179.9702 -0.0017 -0.0171 -179.9985 -180.0023 0.0162 0.0119 179.9968 180.0007 -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|-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 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:13,14,8,9,10,11,6,7,15,16,12,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s3s10s11;s8;s9;s1s13;s2s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.490800 0.000000 5.106380 5.106528 0.000000 1.348333 7.559146 4.260131 0.000000 7.558934 1.348359 4.260200 7.385200 0.000000 2.427014 6.517096 2.826608 1.433684 6.174185 0.000000 6.516746 2.427033 2.826630 6.174042 1.433736 4.883300 0.000000 2.247421 8.888302 5.179556 1.363581 8.646729 2.499416 7.379316 0.000000 8.888002 2.247386 5.179547 8.646651 1.363526 7.379365 2.499468 9.871901 0.000000 2.878323 5.195987 2.390369 2.445321 4.942468 1.341640 3.741361 3.717955 6.203440 0.000000 5.195669 2.878538 2.390402 4.942347 2.445446 3.741404 1.341603 6.203405 3.718021 2.497900 0.000000 4.367232 4.367406 1.224803 3.800688 3.800731 2.449851 2.449775 4.948604 4.948568 1.490456 1.490426 0.000000 2.247603 9.618997 6.415436 2.211812 9.546216 3.614525 8.371793 1.415356 10.829506 4.631917 7.114963 6.012334 0.000000 9.618893 2.247634 6.415438 9.546319 2.211774 8.371996 3.614545 10.829694 1.415266 7.115152 4.632060 6.012377 11.677300 0.000000 1.358927 8.816553 6.328070 2.160867 8.915301 3.534960 7.871676 2.230634 10.245926 4.200440 6.553419 5.679139 1.375402 10.962969 0.000000 8.816527 1.358839 6.328094 8.915480 2.160784 7.871959 3.534902 10.246200 2.230544 6.553669 4.200564 5.679212 10.963048 1.375476 10.130401 0.000000 3.373822 6.982112 2.517031 2.151122 6.439455 1.087302 5.053813 2.734525 7.531288 2.107495 4.111159 2.647209 4.070469 8.649717 4.306872 8.311573 0.000000 6.981753 3.373777 2.516974 6.439271 2.151098 5.053732 1.087304 7.531201 2.734521 4.111046 2.107426 2.647061 8.649519 4.070379 8.311300 4.306730 4.988100 0.000000 3.289308 9.405831 5.210001 2.195015 9.020615 2.889919 7.679229 1.081062 10.173388 4.220174 6.610791 5.232711 2.240496 11.227855 3.281468 10.760073 2.696497 7.679577 0.000000 9.405407 3.289380 5.209837 9.020382 2.195017 7.679102 2.889954 10.173212 1.081193 6.610684 4.220173 5.232545 11.227520 2.240538 10.759674 3.281530 7.679471 2.696436 10.365501 0.000000 2.608095 4.919075 3.328544 2.720468 4.954730 2.125004 3.981651 4.082744 6.292110 1.084985 2.641374 2.222123 4.701192 7.015495 3.961924 6.262681 3.084686 4.593052 4.793133 6.858654 0.000000 4.918676 2.608493 3.328474 4.954534 2.720642 3.981637 2.124911 6.291983 4.082859 2.641322 1.084893 2.222017 7.015182 4.701492 6.262319 3.962254 4.593082 3.084558 6.858633 4.793184 2.321800 0.000000 3.287075 10.698038 7.398317 3.264272 10.622388 4.634325 9.436107 2.244342 11.900476 5.699868 8.188313 7.058123 1.080499 12.756702 2.194981 12.040862 4.978524 9.684957 2.727489 12.282149 5.779830 8.095048 0.000000 10.697813 3.286934 7.398264 10.622398 3.264155 9.436220 4.634294 11.900580 2.244281 8.188403 5.699916 7.058085 12.756599 1.080377 12.040656 2.194864 9.685080 4.978430 12.282423 2.727627 8.095245 5.780004 13.835800 0.000000 2.069749 9.139014 7.175867 3.158778 9.385981 4.454602 8.455544 3.302650 10.739152 4.922038 7.116736 6.411950 2.261754 11.341853 1.080291 10.408010 5.307409 8.996081 4.337478 11.333849 4.475887 6.677771 2.763963 12.409352 0.000000 9.139161 2.069684 7.175956 9.386322 3.158732 8.455971 4.454566 10.739598 3.302577 7.117117 4.922221 6.412110 11.342106 2.261822 10.408183 1.080313 8.996479 5.307287 11.334399 4.337559 6.678269 4.476317 12.409750 2.763815 10.578202 0.000000 1.9409621 0.1580457 0.1461692 -9.96358 -9.96344 -9.96344 -9.91657 -9.91656 -9.91568 -9.91567 -9.91246 -9.91245 -9.89696 -9.89694 -1.06840 -1.06837 -0.95298 -0.75847 -0.75816 -0.74815 -0.74549 -0.69070 -0.67509 -0.60786 -0.57421 -0.56915 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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|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|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 -18.84437 -18.84436 -18.73181 -9.96734 -9.96359 -9.96358 -9.96344 -9.96344 -9.91657 -9.91656 -9.91568 -9.91567 -9.91246 -9.91245 -9.89696 -9.89694 -1.06840 -1.06837 -0.95298 -0.75847 -0.75816 -0.74815 -0.74549 -0.69070 -0.67509 -0.60786 -0.57421 -0.56915 -0.55419 -0.51417 -0.50774 -0.49118 -0.47361 -0.46291 -0.43707 -0.42745 -0.42722 -0.42166 -0.39594 -0.38118 -0.37763 -0.37722 -0.36820 -0.35684 -0.35588 -0.34154 -0.33618 -0.32720 -0.32244 -0.28380 -0.27432 -0.26537 -0.26352 -0.20326 -0.19755 -0.19197 -0.10746 -0.06112 -0.01505 0.00294 0.02939 0.05297 0.07241 0.08287 0.08380 0.10118 0.10928 0.11615 0.11739 0.11939 0.13284 0.13642 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157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13227 0.85934 0.95639 0.86155 1.14824 1.10561 1.21941 0.25438 0.21177 0.43728 1.13227 0.85934 0.95640 0.86152 1.14822 1.10566 1.21939 0.25429 0.21182 0.43725 1.13243 0.85926 0.97093 0.84202 1.33269 1.07981 0.99393 0.46524 0.19641 0.35799 1.17429 0.81392 0.77512 0.27003 0.98651 0.74920 0.86761 -0.09088 -0.10602 0.20149 1.17429 0.81392 0.77512 0.27005 0.98651 0.74919 0.86763 -0.09090 -0.10595 0.20147 1.17436 0.81391 0.75991 0.52554 0.93196 0.96688 0.73383 0.02823 0.13976 0.20984 1.17436 0.81391 0.75991 0.52552 0.93195 0.96688 0.73383 0.02822 0.13975 0.20983 1.17427 0.81413 0.75052 0.52106 0.91058 0.95548 0.79887 0.04742 0.17624 0.25298 1.17427 0.81413 0.75051 0.52108 0.91060 0.95544 0.79891 0.04737 0.17623 0.25294 1.17435 0.81395 0.75544 0.52556 0.92321 0.94060 0.76842 0.01437 0.13153 0.26094 1.17435 0.81395 0.75545 0.52547 0.92323 0.94064 0.76845 0.01436 0.13158 0.26093 1.17452 0.81388 0.78896 0.31149 0.94386 0.87124 0.69945 0.05182 0.01689 0.16759 1.17432 0.81420 0.75435 0.48113 0.95796 0.89138 0.80289 0.17374 -0.03387 0.25734 1.17432 0.81420 0.75436 0.48109 0.95801 0.89136 0.80291 0.17377 -0.03382 0.25731 1.17439 0.81411 0.77537 0.44604 0.73340 0.99097 0.84866 0.04270 0.13968 0.23017 1.17439 0.81411 0.77537 0.44605 0.73342 0.99094 0.84868 0.04269 0.13972 0.23015 0.51161 0.20756 0.51162 0.20758 0.51302 0.21770 0.51296 0.21781 0.51794 0.23457 0.51798 0.23449 0.51350 0.22417 0.51355 0.22406 0.51386 0.22026 0.51386 0.22028 -0.0001 2.3688 0.1486 2.3734 -51.1486 -88.8882 -97.4256 -0.0007 0.0130 -0.4055 28.0055 -9.7341 -18.2715 -0.0007 0.0130 -0.4055 -0.0056 30.5344 -0.8963 0.0085 15.0034 4.7088 -0.0042 -1.0783 0.2840 0.1043 -6608.2975 -695.0393 -103.7715 -0.0724 0.5714 0.0155 -2.1798 -0.0111 0.9011 -1248.8767 -1573.0798 -145.6363 -8.6936 0.1390 0.0029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:13,14,8,9,10,11,6,7,15,16,12,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s3s10s11;s8;s9;s1s13;s2s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.681726 0.000000 5.192942 5.192943 0.000000 1.421912 7.739209 4.300616 0.000000 7.739210 1.421913 4.300616 7.533922 0.000000 2.465823 6.646703 2.866957 1.435786 6.279077 0.000000 6.646703 2.465823 2.866957 6.279077 1.435787 4.959611 0.000000 2.289746 9.116965 5.304233 1.399226 8.850737 2.592063 7.549738 0.000000 9.116965 2.289746 5.304234 8.850736 1.399225 7.549738 2.592064 10.137841 0.000000 2.951022 5.295337 2.419873 2.508658 5.025282 1.373579 3.790544 3.843875 6.347328 0.000000 5.295337 2.951022 2.419873 5.025282 2.508659 3.790544 1.373579 6.347328 3.843875 2.516630 0.000000 4.432291 4.432290 1.282908 3.849322 3.849322 2.484698 2.484697 5.076617 5.076617 1.482611 1.482610 0.000000 2.289184 9.854012 6.551401 2.292888 9.764786 3.712241 8.549256 1.439648 11.104279 4.760224 7.263238 6.139729 0.000000 9.854013 2.289185 6.551402 9.764785 2.292888 8.549257 3.712242 11.104279 1.439648 7.263238 4.760225 6.139729 11.958406 0.000000 1.401144 9.048814 6.458580 2.265490 9.138522 3.621924 8.044644 2.269649 10.517683 4.318880 6.695880 5.791105 1.388452 11.240046 0.000000 9.048814 1.401144 6.458580 9.138521 2.265490 8.044644 3.621924 10.517682 2.269648 6.695880 4.318880 5.791104 11.240045 1.388452 10.403630 0.000000 3.436146 7.063563 2.502280 2.160594 6.482451 1.098608 5.079097 2.863772 7.646288 2.114755 4.117027 2.652266 4.208935 8.775319 4.424849 8.435734 0.000000 7.063563 3.436147 2.502280 6.482450 2.160594 5.079097 1.098608 7.646286 2.863774 4.117027 2.114755 2.652265 8.775317 4.208936 8.435734 4.424849 4.958108 0.000000 3.339394 9.644586 5.352552 2.214210 9.230061 2.997888 7.864058 1.088530 10.451170 4.359660 6.769573 5.385097 2.267739 11.514644 3.325263 11.042283 2.854377 7.809451 0.000000 9.644587 3.339394 5.352554 9.230061 2.214209 7.864060 2.997889 10.451171 1.088530 6.769574 4.359660 5.385098 11.514644 2.267739 11.042284 3.325264 7.809453 2.854379 10.657305 0.000000 2.668403 5.045267 3.379218 2.793557 5.077946 2.150049 4.057099 4.192505 6.463247 1.096422 2.684903 2.225575 4.810221 7.188875 4.063494 6.429838 3.100473 4.631056 4.914880 7.042184 0.000000 5.045267 2.668403 3.379218 5.077946 2.793557 4.057099 2.150049 6.463248 4.192504 2.684903 1.096422 2.225575 7.188875 4.810221 6.429839 4.063493 4.631057 3.100472 7.042183 4.914880 2.386748 0.000000 3.337536 10.940876 7.542497 3.346997 10.847910 4.740591 9.621121 2.268365 12.182803 5.835985 8.344191 7.195001 1.087900 13.045622 2.212306 12.325819 5.130372 9.817954 2.750568 12.577053 5.896321 8.276341 0.000000 10.940876 3.337536 7.542496 10.847909 3.346996 9.621121 4.740590 12.182802 2.268364 8.344191 5.835984 7.195000 13.045622 1.087899 12.325819 2.212306 9.817955 5.130372 12.577052 2.750567 8.276340 5.896320 14.132713 0.000000 2.112446 9.371374 7.305196 3.268717 9.614615 4.538731 8.626737 3.348128 11.010148 5.034468 7.256427 6.516236 2.281815 11.617935 1.086642 10.680752 5.421960 9.121504 4.387211 11.614565 4.572383 6.841572 2.787771 12.693953 0.000000 9.371374 2.112446 7.305196 9.614613 3.268718 8.626736 4.538732 11.010147 3.348127 7.256426 5.034467 6.516235 11.617934 2.281815 10.680751 1.086642 9.121504 5.421960 11.614564 4.387211 6.841571 4.572383 12.693953 2.787772 10.851757 0.000000 1.9136938 0.1506508 0.1396567 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 5566 LenP2D= 18358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.55D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -725.790495722567 -725.471265965133 0.319229757435 -725.803138209438 -0.331872244305 -725.984701130527 -0.181562921090 -726.006834511433 -0.022133380906 -726.031616205891 -0.024781694457 -726.032416328671 -0.000800122781 -726.032645406350 -0.000229077678 -726.032673811715 -0.000028405365 -726.032686195865 -0.000012384150 -726.032687361465 -0.000001165600 -726.032713999794 -0.000026638329 -726.032714029981 -0.000000030187 -726.032714087301 -0.000000057320 -726.032714127309 -0.000000040008 -726.032714138375 -0.000000011066 -726.032714138551 -0.000000000176 -726.032714138542 0.000000000010 -726.032714138554 -0.000000000012 -726.032714139 19 7.239890675668e+02 -3.530901206428e+03 1.162919508874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.10434006e-05 9.31953622e-01 5.84698350e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.022799443 0.029312057 -0.001309756 0.022837028 0.029277944 -0.001351252 -0.000008556 -0.071279723 0.000191915 -0.039841361 -0.053620094 -0.000337940 0.039954076 -0.053586271 -0.000389764 0.020527465 0.004290458 0.000600466 -0.020600807 0.004267143 0.000745538 0.022703253 -0.013491847 0.000735932 -0.022732545 -0.013678879 0.000780484 -0.028413337 -0.003108149 -0.000179654 0.028415458 -0.003141795 -0.000198732 0.000024495 0.075862151 -0.001081349 0.021947658 0.004851810 0.000659370 -0.021855932 0.004972956 0.000635004 0.028244858 0.028367935 0.000093943 -0.028341742 0.028372149 0.000031070 -0.001278773 -0.006209870 0.000114406 0.001280265 -0.006213140 0.000131845 -0.001117376 -0.004215766 0.000054648 0.001136018 -0.004123321 0.000079401 0.000109160 0.007064376 -0.000070147 -0.000102663 0.007127870 -0.000078355 0.004900457 0.000645776 0.000150206 -0.004985859 0.000627750 0.000152315 0.002618598 0.003821696 -0.000077186 -0.002620394 0.003806783 -0.000082406 0.075862151 0.019929167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -726.056458805004 -726.056830567490 -0.000371762486 -726.056800187583 0.000030379907 -726.056836947139 -0.000036759556 -726.056836796716 0.000000150423 -726.056837384938 -0.000000588221 -726.056881982417 -0.000044597479 -726.056882068683 -0.000000086267 -726.056882007884 0.000000060799 -726.056882094550 -0.000000086666 -726.056882095745 -0.000000001195 -726.056882095884 -0.000000000140 -726.056882095906 -0.000000000022 -726.056882095901 0.000000000005 -726.056882096 14 7.226423771173e+02 -3.491598737504e+03 1.144221063502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13240 0.85926 0.95895 0.89427 1.12054 1.07873 1.21693 0.27443 0.25051 0.45236 1.13240 0.85926 0.95895 0.89427 1.12053 1.07874 1.21693 0.27442 0.25051 0.45236 1.13253 0.85919 0.97330 0.87003 1.33146 1.04026 0.99134 0.48274 0.22291 0.37266 1.17445 0.81393 0.77488 0.34093 0.96949 0.71118 0.85685 -0.09952 -0.10592 0.21517 1.17445 0.81393 0.77488 0.34093 0.96949 0.71118 0.85685 -0.09952 -0.10592 0.21517 1.17439 0.81397 0.75861 0.54098 0.91704 0.96453 0.73055 0.02235 0.13905 0.21299 1.17439 0.81397 0.75861 0.54098 0.91704 0.96453 0.73055 0.02235 0.13905 0.21299 1.17435 0.81417 0.75233 0.53930 0.89199 0.94754 0.78630 0.04260 0.17760 0.25956 1.17435 0.81417 0.75233 0.53930 0.89199 0.94754 0.78630 0.04259 0.17760 0.25956 1.17439 0.81399 0.75585 0.53178 0.90952 0.93633 0.76345 0.01660 0.13054 0.26131 1.17439 0.81399 0.75585 0.53178 0.90952 0.93633 0.76345 0.01660 0.13054 0.26131 1.17458 0.81392 0.78758 0.33667 0.93536 0.85426 0.69711 0.03840 -0.00042 0.18465 1.17437 0.81424 0.75538 0.48616 0.94961 0.88013 0.79869 0.16599 -0.03223 0.26171 1.17437 0.81424 0.75538 0.48616 0.94961 0.88013 0.79869 0.16599 -0.03223 0.26171 1.17449 0.81414 0.77732 0.46235 0.72240 0.98085 0.82850 0.03939 0.13015 0.23267 1.17449 0.81414 0.77732 0.46235 0.72240 0.98085 0.82850 0.03939 0.13015 0.23267 0.50522 0.21596 0.50522 0.21596 0.50994 0.22551 0.50994 0.22551 0.51245 0.24370 0.51245 0.24370 0.50970 0.23244 0.50970 0.23243 0.50972 0.22601 0.50972 0.22601 Mulliken charges: 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 O O O C C C C C C C C C C C C C H H H H H H H H H H -0.238369 -0.238370 -0.276414 0.348565 0.348566 -0.274446 -0.274446 -0.385730 -0.385730 -0.293766 -0.293766 0.177878 -0.254064 -0.254064 -0.162273 -0.162273 0.278815 0.278815 0.264545 0.264545 0.243847 0.243847 0.257868 0.257868 0.264276 0.264275 0.00000 -1.06232464e-05 9.72832215e-01 -1.06185202e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 2.4727 -0.0270 2.4728 -45.2335 -89.0333 -98.4616 0.0004 0.0017 -0.0739 32.3426 -11.4571 -20.8855 0.0004 0.0017 -0.0739 -0.0007 33.7821 -2.7156 0.0001 21.5828 -0.6887 0.0000 -0.7252 -1.2032 0.0001 -6638.4270 -702.0560 -105.0595 -0.0259 -0.0534 -0.0302 3.0245 -0.1406 3.5885 -1284.3728 -1662.6764 -148.7777 -3.7929 -0.0305 -0.0149 0 -726.0568821 4.674E-9 8.161E-5 24.0459303,-8.5180966,-15.5278337,0.0003219,0.0012283,-0.0549259 C01 [X(C13H10O3)] -0.0000106 0.9728322 -0.0106185 @ 0.000122994 0.000173049 0.000004896 -0.000122998 0.000172642 0.000002920 -0.000000075 0.000145409 -0.000030304 -0.000145002 -0.000220697 0.000025400 0.000145705 -0.000219969 0.000019921 -0.000003093 0.000080819 0.000001811 0.000002718 0.000080642 0.000001296 0.000070173 -0.000045228 -0.000040595 -0.000070588 -0.000046155 -0.000032504 -0.000035506 0.000035303 -0.000024593 0.000035327 0.000035061 -0.000024456 0.000000287 -0.000221421 0.000073402 0.000111568 0.000046187 0.000037048 -0.000111030 0.000046476 0.000027160 -0.000253632 -0.000016058 -0.000028376 0.000253341 -0.000016102 -0.000020108 0.000027037 -0.000023998 -0.000001212 -0.000027037 -0.000023969 -0.000000916 0.000022247 -0.000018643 0.000002625 -0.000022158 -0.000018228 0.000004148 -0.000008580 0.000026484 -0.000000359 0.000008641 0.000026793 -0.000000291 0.000015582 -0.000007191 0.000000699 -0.000015933 -0.000007121 -0.000000278 0.000065178 0.000007992 0.000001106 -0.000065167 0.000007923 0.000001561 204.13729999999993 AuxInfo=1/0/N:13,14,8,9,10,11,6,7,15,16,12,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s3s10s11;s8;s9;s1s13;s2s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000013453 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:13,14,8,9,10,11,6,7,15,16,12,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s3s10s11;s8;s9;s1s13;s2s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12399.inp" -scrdir="/scratch/" chk=000013453-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 000013453 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000254 0.000082 0.002366 0.000881 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.974725e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 898.6784363162 180 424 180 56 56 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 26 26 26 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 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:13,14,8,9,10,11,6,7,15,16,12,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s3s10s11;s8;s9;s1s13;s2s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.681726 0.000000 5.192943 5.192942 0.000000 1.421912 7.739208 4.300616 0.000000 7.739210 1.421914 4.300616 7.533921 0.000000 2.465823 6.646702 2.866957 1.435787 6.279076 0.000000 6.646703 2.465823 2.866957 6.279076 1.435786 4.959611 0.000000 2.289746 9.116965 5.304233 1.399226 8.850736 2.592064 7.549738 0.000000 9.116965 2.289745 5.304233 8.850736 1.399225 7.549738 2.592063 10.137841 0.000000 2.951023 5.295337 2.419874 2.508658 5.025282 1.373578 3.790544 3.843875 6.347328 0.000000 5.295337 2.951022 2.419874 5.025281 2.508659 3.790544 1.373579 6.347327 3.843875 2.516630 0.000000 4.432291 4.432290 1.282909 3.849322 3.849322 2.484698 2.484698 5.076617 5.076617 1.482611 1.482610 0.000000 2.289184 9.854012 6.551401 2.292888 9.764785 3.712241 8.549256 1.439648 11.104278 4.760224 7.263237 6.139728 0.000000 9.854013 2.289185 6.551401 9.764785 2.292889 8.549256 3.712241 11.104279 1.439648 7.263238 4.760225 6.139728 11.958406 0.000000 1.401143 9.048813 6.458579 2.265490 9.138521 3.621924 8.044644 2.269649 10.517682 4.318880 6.695880 5.791104 1.388452 11.240045 0.000000 9.048814 1.401144 6.458579 9.138521 2.265491 8.044643 3.621924 10.517682 2.269648 6.695880 4.318880 5.791104 11.240045 1.388452 10.403629 0.000000 3.436147 7.063563 2.502280 2.160594 6.482450 1.098608 5.079097 2.863773 7.646287 2.114755 4.117027 2.652266 4.208935 8.775318 4.424849 8.435734 0.000000 7.063564 3.436146 2.502280 6.482450 2.160593 5.079097 1.098608 7.646287 2.863773 4.117027 2.114756 2.652266 8.775318 4.208936 8.435734 4.424849 4.958108 0.000000 3.339394 9.644585 5.352552 2.214210 9.230060 2.997888 7.864058 1.088530 10.451170 4.359659 6.769573 5.385097 2.267739 11.514643 3.325264 11.042283 2.854377 7.809451 0.000000 9.644588 3.339395 5.352554 9.230061 2.214210 7.864060 2.997889 10.451171 1.088531 6.769575 4.359661 5.385098 11.514644 2.267739 11.042284 3.325264 7.809453 2.854379 10.657305 0.000000 2.668404 5.045266 3.379218 2.793557 5.077945 2.150049 4.057099 4.192505 6.463246 1.096422 2.684902 2.225574 4.810221 7.188875 4.063494 6.429838 3.100473 4.631056 4.914881 7.042184 0.000000 5.045268 2.668402 3.379218 5.077946 2.793557 4.057099 2.150049 6.463248 4.192503 2.684903 1.096421 2.225575 7.188876 4.810220 6.429839 4.063493 4.631057 3.100472 7.042184 4.914881 2.386748 0.000000 3.337535 10.940876 7.542497 3.346997 10.847909 4.740591 9.621121 2.268365 12.182802 5.835984 8.344191 7.195001 1.087900 13.045622 2.212306 12.325818 5.130372 9.817955 2.750569 12.577054 5.896321 8.276341 0.000000 10.940877 3.337536 7.542497 10.847909 3.346997 9.621120 4.740591 12.182803 2.268365 8.344191 5.835985 7.195000 13.045622 1.087900 12.325819 2.212306 9.817955 5.130372 12.577052 2.750567 8.276340 5.896320 14.132713 0.000000 2.112445 9.371374 7.305195 3.268716 9.614614 4.538731 8.626736 3.348127 11.010147 5.034467 7.256426 6.516235 2.281815 11.617934 1.086642 10.680751 5.421959 9.121504 4.387211 11.614565 4.572383 6.841572 2.787771 12.693953 0.000000 9.371375 2.112446 7.305196 9.614613 3.268718 8.626736 4.538731 11.010147 3.348127 7.256426 5.034468 6.516235 11.617934 2.281815 10.680751 1.086642 9.121504 5.421960 11.614564 4.387211 6.841571 4.572382 12.693953 2.787771 10.851757 0.000000 C13H10O3 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 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:13,14,8,9,10,11,6,7,15,16,12,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s6;s7;s3s10s11;s8;s9;s1s13;s2s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9136939 0.1506508 0.1396567 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= 6786 NPrTT= 35346 LenC2= 5566 LenP2D= 18358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.55D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -725.831824599648 -725.215892471226 0.615932128422 -725.814416829431 -0.598524358205 -726.012024835020 -0.197608005589 -726.032695591873 -0.020670756853 -726.054733241745 -0.022037649872 -726.056634828402 -0.001901586657 -726.056703576615 -0.000068748213 -726.056779621306 -0.000076044691 -726.056792676955 -0.000013055650 -726.056830794107 -0.000038117151 -726.056836774585 -0.000005980478 -726.056881922747 -0.000045148162 -726.056881115276 0.000000807470 -726.056882179563 -0.000001064287 -726.056882178618 0.000000000945 -726.056882194403 -0.000000015785 -726.056882198344 -0.000000003940 -726.056882198437 -0.000000000093 -726.056882198442 -0.000000000005 -726.056882198 20 7.226423773419e+02 -3.491598789955e+03 1.144221094098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662896. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.57D-15 1.23D-09 XBig12= 2.17D+03 4.35D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.57D-15 1.23D-09 XBig12= 2.71D+02 5.41D+00. 78 vectors produced by pass 2 Test12= 8.57D-15 1.23D-09 XBig12= 1.42D+00 1.73D-01. 78 vectors produced by pass 3 Test12= 8.57D-15 1.23D-09 XBig12= 8.91D-04 4.44D-03. 64 vectors produced by pass 4 Test12= 8.57D-15 1.23D-09 XBig12= 2.20D-07 5.67D-05. 15 vectors produced by pass 5 Test12= 8.57D-15 1.23D-09 XBig12= 1.10D-11 5.03D-07. 2 vectors produced by pass 6 Test12= 8.57D-15 1.23D-09 XBig12= 1.51D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 393 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.024 0.000 147.492 0.000 0.007 59.159 880.980 0.000 338.080 -0.002 0.020 85.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1015.100S 2017-04-20T21:42:39.000+02:00 -18.83876 -18.83876 -18.72956 -9.97367 -9.97366 -9.97086 -9.97086 -9.97058 -9.92597 -9.92596 -9.92450 -9.92449 -9.92425 -9.92425 -9.90734 -9.90733 -1.02706 -1.02706 -0.91984 -0.74889 -0.74821 -0.73990 -0.73718 -0.68630 -0.66870 -0.61023 -0.56623 -0.55680 -0.55433 -0.51431 -0.50199 -0.48629 -0.47394 -0.46394 -0.43302 -0.42166 -0.40564 -0.40530 -0.39703 -0.38129 -0.37744 -0.37652 -0.36814 -0.35463 -0.34425 -0.34320 -0.33258 -0.32494 -0.31465 -0.28205 -0.26932 -0.26231 -0.26054 -0.20246 -0.19853 -0.19015 -0.11754 -0.07376 -0.02563 -0.00693 0.01923 0.04553 0.06286 0.06490 0.06657 0.09839 0.10383 0.10915 0.10941 0.11448 0.12366 0.12612 0.13543 0.13738 0.14914 0.15690 0.17801 0.19406 0.20620 0.21374 0.22175 0.22495 0.24478 0.25527 0.26002 0.26919 0.27359 0.27854 0.28348 0.28591 0.30050 0.30564 0.30629 0.30965 0.31042 0.32474 0.33563 0.34287 0.34394 0.34903 0.36018 0.37173 0.37560 0.37988 0.38295 0.38913 0.39176 0.40303 0.40978 0.41148 0.41330 0.41751 0.43363 0.44545 0.46923 0.47921 0.49267 0.50255 0.52873 0.55209 0.55517 0.57974 0.58533 0.58835 0.60821 0.60985 0.63677 0.65244 0.66913 0.71899 0.73575 0.76334 0.78291 0.78647 0.78737 0.79510 0.81199 0.83166 0.85691 0.86068 0.90435 0.91031 0.93097 0.95112 0.96371 0.97542 0.98146 1.04824 1.07989 1.08211 1.09875 1.11883 1.13398 1.19707 1.20602 1.27860 1.32490 1.34533 1.35556 1.36907 1.42246 1.67541 1.69746 1.72144 22.26679 22.38885 22.41942 22.42410 22.46334 22.51778 22.54510 22.60295 22.64114 22.70254 22.70444 22.74566 22.76083 41.49035 41.49673 41.56431 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 21 22 23 24 25 26 O O O C C C C C C C C C C C C C H H H H H H H H H H -0.238369 -0.238370 -0.276414 0.348564 0.348565 -0.274447 -0.274447 -0.385729 -0.385729 -0.293765 -0.293766 0.177877 -0.254064 -0.254064 -0.162273 -0.162272 0.278815 0.278815 0.264545 0.264545 0.243847 0.243848 0.257868 0.257868 0.264276 0.264276 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.238369 -0.238370 -0.276414 0.348564 0.348565 0.004368 0.004368 -0.121184 -0.121184 -0.049918 -0.049918 0.177877 0.003804 0.003804 0.102003 0.102003 0.00000 -3.51181189e-06 -9.72893112e-01 3.81737329e-04 4.47023602e+02 2.95511227e-06 1.47492258e+02 -4.59539140e-05 6.76896239e-03 5.91589335e+01 -3.9827 -0.0009 -0.0005 0.0006 2.7328 5.3286 34.3057 39.2183 43.3454 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.2927 39.2183 43.3445 94.9788 99.9897 104.3498 148.5482 185.0794 245.6059 250.8658 262.5832 331.8329 336.0917 433.2147 522.1263 584.8797 585.0291 621.1855 625.4212 650.5398 705.8107 727.9074 739.5196 739.7439 799.1383 813.5511 818.7835 868.3424 868.5168 869.1920 875.7859 876.2291 885.4503 887.5585 913.3941 950.8801 986.6670 995.8360 1018.2012 1019.6972 1049.0702 1054.2180 1112.3274 1133.7644 1134.0782 1185.2562 1191.7444 1251.5659 1252.8649 1267.9526 1268.2479 1303.1954 1316.3977 1369.9771 1372.2095 1464.3990 1469.5834 1507.1544 1541.9258 1545.5192 1635.3065 1655.3678 3117.2847 3117.9611 3134.8189 3142.6062 3220.9179 3220.9359 3235.8362 3235.8517 3266.7974 3266.8000 4.8331 6.0178 4.2142 5.5828 6.6840 5.3545 3.9449 7.5198 2.9202 5.4840 10.2805 3.1227 2.9421 4.6463 4.2775 2.9482 2.9615 3.7944 8.6819 4.3213 4.7667 5.5001 1.2677 1.2666 3.9093 1.3192 1.3703 6.6486 6.4949 1.6878 4.5162 4.3758 1.3756 1.4214 2.1205 4.3836 1.1264 1.1178 1.5859 1.6072 2.5624 2.5036 1.8974 1.5941 1.5949 1.4852 1.6205 1.4646 2.6478 1.5010 4.1860 1.3364 2.5858 2.5783 2.6862 5.1858 4.9598 10.7837 5.4105 5.6677 6.7061 6.5930 1.0907 1.0908 1.0905 1.0905 1.0924 1.0924 1.0980 1.0980 1.1085 1.1085 0.0033 0.0055 0.0047 0.0297 0.0394 0.0344 0.0513 0.1518 0.1038 0.2033 0.4176 0.2026 0.1958 0.5138 0.6871 0.5942 0.5972 0.8626 2.0008 1.0775 1.3991 1.7170 0.4085 0.4084 1.4709 0.5144 0.5412 2.9537 2.8865 0.7513 2.0409 1.9794 0.6354 0.6597 1.0423 2.3352 0.6461 0.6531 0.9687 0.9846 1.6615 1.6393 1.3832 1.2073 1.2086 1.2293 1.3560 1.3517 2.4488 1.4218 3.9670 1.3373 2.6401 2.8511 2.9801 6.5522 6.3111 14.4322 7.5791 7.9764 10.5662 10.6445 6.2448 6.2478 6.3141 6.3456 6.6773 6.6773 6.7738 6.7738 6.9700 6.9700 3.2819 1.3343 0.0000 0.0000 1.5330 1.0082 3.9379 0.0130 0.0000 0.0671 7.1380 0.0000 8.9761 3.5847 8.6995 0.0000 19.2198 1.0269 77.6732 0.0000 0.1881 1.7567 0.0021 173.1952 8.4639 0.0000 56.8911 28.6368 0.0062 0.0000 16.1858 12.5611 0.0160 0.0001 14.5928 0.4182 0.0000 109.8095 39.0319 19.2450 164.9642 1.0409 134.8552 3.3178 9.6152 14.4198 85.5138 1.2045 30.3894 138.4874 12.5875 2.4555 136.2273 5.2658 74.7767 44.0754 1.4415 128.9384 2.1641 225.3948 787.9468 2.8686 1.0093 0.0645 3.9668 8.8446 8.1909 1.8222 2.7091 0.1718 0.0470 0.0450 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.37 0.00 0.00 -0.37 0.00 0.00 0.25 0.00 0.00 0.25 0.00 0.00 -0.35 0.00 0.00 -0.35 0.00 0.00 0.08 0.00 0.00 0.08 -0.16 0.00 0.00 0.16 0.00 0.00 0.00 0.18 0.00 -0.03 0.01 0.00 0.03 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