Gaussian 09 GINC-KIMIK2123 CBGUSER 000080934 EM64L-G09RevD.01 11-Jun-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 192.12659999999994 0 1 AuxInfo=1/0/N:13,9,10,11,15,12,7,4,6,8,14,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:23OOO1C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;s1s4;s5;s4;s2s6;s4;s8s9;s6;s7;s7;s1s3s12;s2s11;s9;s10;s11;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12671.inp" -scrdir="/scratch/" chk=000080934.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 000080934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 13 15 5 14 8 15 14 5 7 9 6 8 11 12 13 10 10 16 17 15 18 14 19 20 21 22 23 1.4127 1.3849 1.3625 1.3585 1.2258 1.4042 1.4723 1.4056 1.4066 1.3889 1.4201 1.3402 1.5015 1.3911 1.4024 1.088 1.0837 1.3757 1.0808 1.4708 1.086 1.0952 1.0959 1.0952 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 5 5 7 1 1 4 5 5 8 4 4 12 2 2 6 4 4 10 8 8 9 6 6 15 7 7 14 7 7 7 20 20 21 1 1 3 2 2 11 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 13 13 13 14 14 14 15 15 15 14 15 7 9 9 4 6 6 8 11 11 12 13 13 6 10 10 10 16 16 9 17 17 15 18 18 14 19 19 20 21 22 21 22 22 3 12 12 11 23 23 122.1786 106.831 118.4562 118.6367 122.9071 120.4948 118.8373 120.6678 118.0004 136.2375 105.762 119.2395 119.9757 120.7848 110.3215 125.7858 123.8927 122.2038 120.792 117.0042 116.5985 121.9208 121.4807 106.3593 127.5985 126.0421 123.1023 120.9348 115.9629 110.8201 111.9207 110.8184 107.0684 108.9816 107.0662 122.144 116.5286 121.3274 110.7262 115.5774 133.6965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 14 14 5 5 15 15 8 8 7 7 9 9 5 5 9 9 5 5 7 7 1 1 4 4 5 5 11 11 5 5 8 8 4 4 13 13 4 4 4 12 12 12 2 2 6 6 4 4 16 16 6 6 18 18 7 7 19 19 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 5 5 14 14 8 8 15 15 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 15 15 15 15 14 14 14 14 4 6 3 12 6 10 11 23 1 6 1 6 12 13 12 13 10 16 10 16 8 11 8 11 2 10 2 10 15 18 15 18 14 19 14 19 20 21 22 20 21 22 9 17 9 17 8 17 8 17 2 23 2 23 1 3 1 3 0.0644 -179.9026 179.9951 -0.0711 0.0182 -179.9742 -0.0226 179.997 -0.0038 179.9626 -179.976 -0.0096 -0.0459 179.9629 179.9251 -0.0662 0.009 179.9999 -179.9619 0.0291 179.967 0.0026 0.0001 -179.9643 -179.9816 0.011 -0.0072 179.9854 179.9608 -0.0244 -0.0065 -179.9917 0.0383 -179.9869 -179.9706 0.0042 -60.541 -179.9812 60.5825 119.4679 0.0277 -119.4086 179.9799 -0.0166 -0.0116 179.992 0.0012 179.9977 -179.9901 0.0064 0.0182 179.9937 -179.9963 -0.0208 0.0192 179.9536 -179.9567 -0.0224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 138 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5262 LenP2D= 18393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.97D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00746 0.01362 0.01534 0.01655 0.01768 0.01945 0.01984 0.02002 0.02035 0.02062 0.02081 0.02129 0.02153 0.02176 0.02195 0.02259 0.02372 0.05129 0.07160 0.07191 0.11095 0.15152 0.16000 0.16000 0.16005 0.16013 0.16021 0.16081 0.16889 0.22592 0.22921 0.23606 0.23764 0.24844 0.25003 0.25032 0.25209 0.27601 0.29656 0.31863 0.32460 0.34215 0.34239 0.34366 0.34914 0.35069 0.35368 0.35599 0.35931 0.36041 0.37844 0.39862 0.40737 0.42589 0.43140 0.44259 0.44876 0.45121 0.47307 0.50317 0.52127 0.56522 0.86658 RFO step: Lambda=-8.03194962D-07. 1 2 0.00025705 0.00000007 0.00000102 0.00000102 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 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 D57 D58 2.62919 2.76924 2.65729 2.68851 2.35236 2.69614 2.76302 2.71223 2.67337 2.68386 2.74170 2.61434 2.85846 2.66116 2.65280 2.06692 2.06406 2.60441 2.05403 2.75207 2.06623 2.09036 2.08161 2.09035 2.05292 2.11338 1.84462 2.05535 2.07939 2.14844 2.13972 2.04914 2.09433 2.05888 2.35694 1.86737 2.08261 2.09874 2.10183 1.91121 2.20168 2.17030 2.13351 2.07461 2.07507 2.02996 2.12135 2.13188 1.85652 2.21090 2.21577 2.16616 2.11165 2.00538 1.94015 1.93849 1.94014 1.88624 1.86990 1.88624 2.03716 2.00915 2.23687 1.94507 2.00347 2.33465 -0.00014 3.14146 3.14144 0.00024 0.00000 3.14157 0.00002 3.14159 -0.00001 3.14158 -3.14158 0.00000 0.00005 -3.14153 -3.14156 0.00005 -0.00001 3.14158 -3.14159 0.00001 -3.14159 -0.00002 0.00001 3.14158 3.14156 -0.00001 -0.00001 -3.14159 -3.14154 0.00004 0.00003 -3.14158 0.00007 -3.14159 -3.14154 -0.00001 -1.04077 3.14151 1.04061 2.10085 -0.00006 -2.10096 -3.14157 0.00003 0.00000 -3.14159 0.00001 -3.14158 -3.14159 0.00001 -0.00003 3.14159 3.14158 0.00001 -0.00021 -3.14136 3.14144 0.00030 -0.00005 0.00014 -0.00019 -0.00025 0.00002 0.00005 0.00005 0.00011 0.00002 0.00037 0.00004 0.00013 0.00005 0.00008 0.00002 0.00002 0.00004 0.00018 0.00002 0.00004 0.00003 0.00003 0.00004 0.00003 0.00001 0.00001 0.00007 -0.00003 0.00002 0.00001 0.00006 -0.00006 0.00000 0.00001 0.00006 -0.00007 0.00000 -0.00007 0.00007 -0.00002 0.00009 -0.00008 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00002 -0.00010 0.00009 0.00002 0.00002 0.00005 -0.00007 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00007 -0.00005 0.00012 0.00012 0.00004 -0.00015 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00033 -0.00035 -0.00018 -0.00004 0.00011 -0.00007 0.00001 0.00001 0.00002 -0.00009 0.00001 0.00005 0.00004 0.00001 -0.00001 0.00012 -0.00002 0.00021 0.00001 -0.00002 0.00005 -0.00002 0.00001 0.00008 0.00031 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00013 0.00012 -0.00012 0.00014 -0.00002 -0.00002 0.00016 -0.00013 0.00000 0.00004 -0.00005 -0.00003 0.00014 -0.00010 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00006 0.00012 -0.00006 0.00011 -0.00008 -0.00001 -0.00015 0.00021 -0.00006 0.00012 0.00013 0.00034 -0.00025 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 0.00001 -0.00001 -0.00007 -0.00009 -0.00002 -0.00005 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00008 -0.00007 -0.00006 -0.00005 -0.00007 0.00001 0.00008 -0.00009 -0.00001 0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00024 -0.00044 0.00022 -0.00045 -0.00020 0.00065 -0.00029 -0.00039 0.00003 0.00010 0.00002 0.00024 0.00008 0.00081 0.00007 0.00026 0.00016 0.00014 -0.00003 0.00004 0.00011 0.00026 0.00007 -0.00010 0.00008 0.00009 0.00006 0.00009 0.00000 -0.00004 -0.00015 -0.00014 0.00005 0.00010 0.00021 -0.00014 -0.00007 0.00010 0.00003 -0.00012 0.00003 -0.00018 0.00015 0.00010 0.00016 -0.00025 0.00009 -0.00002 -0.00007 0.00009 0.00000 -0.00009 -0.00034 0.00031 0.00003 0.00013 0.00024 -0.00037 -0.00002 -0.00004 -0.00001 0.00008 -0.00009 0.00008 -0.00039 -0.00020 0.00060 0.00052 0.00022 -0.00075 0.00003 0.00001 -0.00005 -0.00003 0.00001 0.00003 -0.00006 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00004 0.00002 -0.00006 -0.00001 -0.00008 -0.00003 -0.00001 0.00004 -0.00001 0.00004 0.00009 0.00003 -0.00004 0.00009 0.00002 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00009 0.00002 0.00004 -0.00003 0.00002 0.00005 -0.00003 0.00000 -0.00022 0.00064 -0.00062 -0.00074 -0.00015 0.00006 0.00013 0.00017 0.00008 0.00082 0.00010 0.00017 0.00017 0.00019 0.00001 0.00004 0.00011 0.00037 0.00005 0.00011 0.00009 0.00007 0.00010 0.00007 0.00001 0.00004 0.00016 -0.00015 0.00008 0.00007 0.00021 -0.00015 -0.00006 0.00008 0.00005 -0.00013 0.00005 -0.00031 0.00026 -0.00003 0.00030 -0.00027 0.00007 0.00013 -0.00020 0.00009 0.00004 -0.00014 -0.00038 0.00045 -0.00007 0.00014 0.00027 -0.00041 -0.00003 -0.00004 -0.00001 0.00002 0.00003 0.00002 -0.00029 -0.00028 0.00057 0.00038 0.00043 -0.00081 0.00015 0.00015 0.00029 -0.00028 0.00001 0.00003 -0.00006 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00005 -0.00008 -0.00002 -0.00005 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00007 -0.00002 -0.00007 -0.00002 -0.00010 -0.00003 -0.00007 0.00000 0.00003 0.00004 0.00005 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00002 0.00003 -0.00003 0.00026 -0.00039 0.00020 -0.00045 2.62897 2.76988 2.65667 2.68777 2.35220 2.69621 2.76315 2.71240 2.67345 2.68468 2.74180 2.61451 2.85863 2.66135 2.65282 2.06696 2.06416 2.60478 2.05408 2.75219 2.06632 2.09042 2.08171 2.09042 2.05293 2.11342 1.84477 2.05520 2.07948 2.14851 2.13993 2.04899 2.09427 2.05896 2.35699 1.86724 2.08266 2.09843 2.10210 1.91118 2.20197 2.17003 2.13357 2.07474 2.07487 2.03006 2.12139 2.13174 1.85614 2.21135 2.21569 2.16629 2.11192 2.00498 1.94013 1.93845 1.94013 1.88626 1.86993 1.88627 2.03687 2.00887 2.23745 1.94544 2.00390 2.33384 0.00001 -3.14158 -3.14145 -0.00004 0.00001 -3.14159 -0.00004 3.14158 0.00002 -3.14158 -3.14159 -0.00001 -0.00001 3.14158 -3.14158 0.00000 0.00001 -3.14159 3.14158 -0.00001 3.14159 -0.00003 0.00000 3.14157 3.14159 0.00000 0.00002 -3.14157 3.14158 0.00002 -0.00004 3.14158 -0.00003 3.14157 3.14158 -0.00002 -1.04074 3.14155 1.04066 2.10084 -0.00005 -2.10095 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 -0.00001 0.00005 -3.14158 -3.14158 -0.00001 0.00005 3.14144 -3.14155 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000374 0.000062 0.000878 0.000257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.027412e-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 1 1 2 2 3 4 4 4 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 13 15 5 14 8 15 14 5 7 9 6 8 11 12 13 10 10 16 17 15 18 14 19 20 21 22 23 1.3913 1.4654 1.4062 1.4227 1.2448 1.4267 1.4621 1.4353 1.4147 1.4202 1.4508 1.3834 1.5126 1.4082 1.4038 1.0938 1.0923 1.3782 1.0869 1.4563 1.0934 1.1062 1.1015 1.1062 1.0864 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 8 5 5 7 1 1 4 5 5 8 4 4 12 2 2 6 4 4 10 8 8 9 6 6 15 7 7 14 7 7 7 20 20 21 1 1 3 2 2 11 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 13 13 13 14 14 14 15 15 15 14 15 7 9 9 4 6 6 8 11 11 12 13 13 6 10 10 10 16 16 9 17 17 15 18 18 14 19 19 20 21 22 21 22 22 3 12 12 11 23 23 121.088 105.6888 117.763 119.1405 123.0965 122.5969 117.4072 119.996 117.9651 135.0425 106.9924 119.3249 120.2489 120.4263 109.5041 126.1468 124.3491 122.2409 118.8664 118.8926 116.3083 121.5442 122.1475 106.3706 126.6753 126.9541 124.1116 120.9885 114.8999 111.1626 111.0673 111.1618 108.0738 107.1375 108.0738 116.721 115.1157 128.1633 111.4442 114.7904 133.7654 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002 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 D57 14 14 5 5 15 15 8 8 7 7 9 9 5 5 9 9 5 5 7 7 1 1 4 4 5 5 11 11 5 5 8 8 4 4 13 13 4 4 4 12 12 12 2 2 6 6 4 4 16 16 6 6 18 18 7 7 19 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 5 5 14 14 8 8 15 15 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 15 15 15 15 14 14 14 4 6 3 12 6 10 11 23 1 6 1 6 12 13 12 13 10 16 10 16 8 11 8 11 2 10 2 10 15 18 15 18 14 19 14 19 20 21 22 20 21 22 9 17 9 17 8 17 8 17 2 23 2 23 1 3 1 -0.0082 -180.0078 -180.0086 0.0139 -0.0003 -180.0015 0.0013 180.0 -0.0005 -180.001 -179.9995 0.0 0.0026 180.0038 -179.9984 0.0028 -0.0006 -180.0005 180.0004 0.0006 180.0002 -0.0014 0.0006 179.9991 179.9981 -0.0007 -0.0008 -179.9996 180.003 0.0021 0.0016 180.0007 0.0041 180.0004 180.0029 -0.0008 -59.6315 179.9953 59.6225 120.3697 -0.0035 -120.3763 -179.9984 0.0016 0.0002 -179.9998 0.0005 180.0004 180.0004 0.0003 -0.0018 -180.0001 -180.0009 0.0008 -0.0121 180.0134 -180.0086 -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|-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 0 192.12659999999994 AuxInfo=1/0/N:13,9,10,11,15,12,7,4,6,8,14,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:23OOO1C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;s1s4;s5;s4;s2s6;s4;s8s9;s6;s7;s7;s1s3s12;s2s11;s9;s10;s11;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.683745 0.000000 2.286299 6.969715 0.000000 2.445620 4.128406 4.088883 0.000000 1.412730 3.565293 3.573573 1.404227 0.000000 2.427149 2.258322 4.713430 2.442360 1.406557 0.000000 2.823716 5.597384 3.574099 1.472298 2.471787 3.773812 0.000000 3.684901 1.362514 5.942201 2.774932 2.396225 1.388932 4.246740 0.000000 3.717271 3.673549 5.493576 1.405610 2.416504 2.795401 2.528241 2.376788 0.000000 4.238976 2.451201 6.320449 2.458398 2.826370 2.453421 3.819595 1.391123 1.402446 0.000000 3.124034 2.249646 5.278604 3.835246 2.623050 1.420126 5.088404 2.239978 4.178621 3.586447 0.000000 2.429170 6.299906 2.353868 2.427251 2.796801 4.203248 1.340227 5.018254 3.725029 4.885588 5.312385 0.000000 4.325262 6.542873 4.825703 2.575151 3.845649 5.017074 1.501547 5.185602 2.988591 4.390660 6.399876 2.472008 0.000000 1.384929 5.961057 1.225823 2.863128 2.449035 3.712460 2.472358 4.844673 4.267756 5.123196 4.508697 1.470800 3.852337 0.000000 4.407925 1.358545 6.619971 4.594654 3.637153 2.238240 5.990093 2.184954 4.527057 3.535649 1.375662 6.426508 7.149421 5.779923 0.000000 4.613009 4.565343 6.148155 2.173796 3.412138 3.883108 2.778863 3.353470 1.088038 2.129878 5.260108 4.105620 2.645940 4.938996 5.534506 0.000000 5.322643 2.767086 7.390167 3.442638 3.910066 3.434604 4.700748 2.168840 2.174536 1.083701 4.401536 5.854713 5.026506 6.185252 4.053822 2.462812 0.000000 3.107480 3.288009 4.982024 4.455697 3.097578 2.248960 5.529232 3.293245 5.036775 4.601691 1.080802 5.494989 6.941495 4.441940 2.193218 6.124632 5.461653 0.000000 3.389165 7.380731 2.584528 3.429794 3.881660 5.287750 2.114677 6.088538 4.634806 5.875190 6.371144 1.085952 2.690976 2.177392 7.507071 4.845386 6.799898 6.492648 0.000000 4.823879 6.546883 5.485791 2.878985 4.192273 5.229075 2.150181 5.226310 2.971977 4.303816 6.622417 3.189548 1.095246 4.483957 7.257717 2.446943 4.811827 7.239895 3.444781 0.000000 4.842792 7.567500 4.829636 3.500896 4.635384 5.907823 2.164331 6.205420 4.071392 5.473621 7.246935 2.600117 1.095915 4.070856 8.094083 3.728121 6.122318 7.685958 2.350651 1.762157 0.000000 4.824459 6.546647 5.485853 2.879239 4.192769 5.229357 2.150151 5.226218 2.971685 4.303471 6.622612 3.189187 1.095235 4.483928 7.257579 2.446147 4.811247 7.240210 3.444160 1.783100 1.762124 0.000000 5.380085 2.068671 7.531447 5.673827 4.699831 3.309789 7.069403 3.180716 5.552228 4.466691 2.261014 7.478501 8.224544 6.763029 1.080139 6.528704 4.830694 2.759351 8.554758 8.313632 9.173782 8.313413 0.000000 1.1278173 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2.397727 2.308240 4.707652 2.460702 1.414686 0.000000 2.859938 5.647381 3.676985 1.462128 2.473225 3.777577 0.000000 3.688129 1.406180 5.976781 2.794027 2.429559 1.420235 4.255656 0.000000 3.761755 3.729533 5.590618 1.435251 2.467755 2.833036 2.547462 2.388735 0.000000 4.270066 2.509286 6.394797 2.486027 2.879507 2.501421 3.835957 1.408223 1.403802 0.000000 3.088930 2.314554 5.236029 3.881086 2.647849 1.450845 5.114783 2.307896 4.248296 3.669684 0.000000 2.465771 6.371660 2.431220 2.456239 2.804849 4.219367 1.383450 5.056953 3.787802 4.942064 5.335020 0.000000 4.372571 6.609718 4.945338 2.579567 3.865926 5.039546 1.512634 5.207528 3.009656 4.413272 6.447642 2.514271 0.000000 1.465419 6.059917 1.244813 2.917081 2.487714 3.760286 2.508911 4.916998 4.351476 5.208551 4.554342 1.456335 3.885736 0.000000 4.378542 1.422696 6.587897 4.647747 3.668644 2.265284 6.025645 2.254630 4.601825 3.627224 1.378194 6.462383 7.210862 5.833803 0.000000 4.648782 4.646661 6.237592 2.184490 3.452949 3.926714 2.774564 3.385781 1.093764 2.156555 5.339463 4.145876 2.638220 4.996089 5.632293 0.000000 5.361878 2.816529 7.477647 3.484307 3.971618 3.486872 4.734381 2.187572 2.189844 1.092251 4.488268 5.927876 5.068489 6.281417 4.152372 2.513678 0.000000 3.050595 3.364508 4.889121 4.485516 3.103765 2.273809 5.535157 3.361351 5.097638 4.681511 1.086945 5.485667 6.967038 4.454924 2.209528 6.189284 5.548729 0.000000 3.438167 7.459864 2.685903 3.461549 3.897302 5.311434 2.160348 6.133555 4.699587 5.935447 6.399866 1.093402 2.737160 2.158081 7.549483 4.885125 6.877780 6.487445 0.000000 4.882425 6.613321 5.619950 2.890806 4.225059 5.259739 2.172508 5.247659 2.984684 4.318889 6.681464 3.249180 1.106168 4.537934 7.328375 2.427645 4.843071 7.280619 3.508744 0.000000 4.877564 7.631169 4.937308 3.499339 4.640925 5.919869 2.167799 6.225056 4.095899 5.499154 7.279426 2.614431 1.101541 4.070765 8.143345 3.728245 6.170024 7.690935 2.370145 1.786912 0.000000 4.882356 6.613204 5.619930 2.890733 4.224971 5.259626 2.172498 5.247540 2.984590 4.318779 6.681350 3.249209 1.106167 4.537976 7.328262 2.427575 4.842965 7.280508 3.508807 1.779978 1.786911 0.000000 5.354353 2.121399 7.491569 5.733218 4.737043 3.343906 7.110956 3.252135 5.632727 4.563184 2.269548 7.517800 8.292954 6.818967 1.086356 6.635882 4.936180 2.784348 8.600033 8.391607 9.229536 8.391494 0.000000 1.0781588 0.4825797 0.3340699 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= 162 162 162 163 163 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5256 LenP2D= 18296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.28D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -686.608626401098 -686.475619668426 0.133006732672 -686.753192302059 -0.277572633633 -686.792249636348 -0.039057334289 -686.858270573124 -0.066020936776 -686.866422092802 -0.008151519679 -686.867499850755 -0.001077757953 -686.867587383299 -0.000087532543 -686.867602243593 -0.000014860295 -686.867603590690 -0.000001347097 -686.867762725990 -0.000159135300 -686.867762805435 -0.000000079445 -686.867762874096 -0.000000068661 -686.867762993696 -0.000000119600 -686.867763019142 -0.000000025446 -686.867763019920 -0.000000000778 -686.867763019987 -0.000000000067 -686.867763019986 0.000000000001 -686.867763020 18 6.845767489836e+02 -3.449849104512e+03 1.154896719789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502827. IVT= 103588 IEndB= 103588 NGot= 4160749568 MDV= 4064575390 LenX= 4064575390 LenY= 4064547393 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.16544136e-01 -1.78983857e+00 -5.35800762e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.035590406 0.007122509 0.000004644 -0.029040187 -0.033242320 -0.000046728 0.009863693 0.039635268 -0.000034364 0.016403576 0.000874543 -0.000006383 0.010646626 0.013190877 -0.000035656 0.022809402 0.012772200 0.000015433 -0.020632954 -0.026290499 0.000016485 0.009979051 -0.029903233 0.000023486 -0.014999035 -0.017029451 0.000003893 0.005910046 -0.009092572 0.000005737 -0.007368754 0.026456798 -0.000021296 0.008627469 0.024913876 -0.000021320 0.002166431 -0.000149197 -0.000000036 0.025093987 -0.039064277 0.000068159 -0.005107698 0.034875130 0.000046436 0.004420521 -0.002454818 0.000002109 -0.004041917 -0.004459386 -0.000007526 0.001706129 0.003794890 0.000001964 0.004613246 0.003094506 -0.000005548 -0.003271429 -0.005615528 0.003918102 0.004081588 0.002576521 -0.000000881 -0.003272963 -0.005626971 -0.003922773 -0.002996419 0.003621135 -0.000003938 0.039635268 0.014264994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.881784333407 -686.881873987064 -0.000089653657 -686.881849180209 0.000024806855 -686.881877023159 -0.000027842950 -686.881877974583 -0.000000951424 -686.881878143012 -0.000000168428 -686.881878153083 -0.000000010072 -686.881878153509 -0.000000000426 -686.881878153531 -0.000000000022 -686.881878153533 -0.000000000002 -686.881878153535 -0.000000000002 -686.881878154 11 6.836999365818e+02 -3.426245898415e+03 1.143723965790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502827. IVT= 103588 IEndB= 103588 NGot= 4160749568 MDV= 4064575390 LenX= 4064575390 LenY= 4064547393 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= 13861 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -18.843959 -18.826157 -18.758456 -10.032973 -9.997009 -9.983781 -9.975517 -9.959969 -9.942930 -9.938545 -9.934474 -9.932634 -9.928993 -9.928236 -9.918468 -1.031810 -1.016991 -0.949403 -0.810674 -0.776001 -0.745802 -0.701476 -0.686698 -0.673487 -0.612329 -0.586928 -0.572062 -0.542586 -0.507826 -0.493436 -0.483898 -0.452582 -0.431172 -0.427104 -0.408028 -0.405986 -0.393154 -0.392368 -0.387839 -0.373159 -0.371221 -0.364255 -0.346985 -0.344050 -0.331245 -0.309598 -0.307577 -0.275737 -0.269871 -0.232857 -0.224371 -0.209327 -0.101543 -0.072005 -0.041211 -0.006491 0.033719 0.049146 0.055344 0.073334 0.086993 0.105441 0.111581 0.113641 0.121288 0.131725 0.137037 0.143850 0.148976 0.149175 0.156831 0.183216 0.197085 0.214097 0.220877 0.223126 0.232508 0.242655 0.252203 0.258514 0.264763 0.269239 0.289618 0.291528 0.295860 0.301310 0.315348 0.324982 0.327657 0.343439 0.346752 0.347737 0.363828 0.366624 0.368080 0.376290 0.392509 0.396662 0.397543 0.402998 0.421357 0.424484 0.434685 0.452964 0.461450 0.488093 0.498036 0.524839 0.535106 0.536663 0.557256 0.572185 0.605346 0.620077 0.639490 0.654974 0.679280 0.729193 0.731116 0.741398 0.757691 0.775852 0.799563 0.824112 0.824577 0.841307 0.862651 0.901349 0.912847 0.925189 0.963700 0.973877 0.982029 0.995436 1.020985 1.051787 1.067882 1.089609 1.108139 1.128203 1.148937 1.172261 1.186135 1.245841 1.314014 1.323637 1.337057 1.415117 1.671125 1.731925 1.751927 22.241457 22.443252 22.452893 22.491672 22.545488 22.578656 22.604288 22.635907 22.665378 22.714095 22.722058 22.775894 41.497650 41.519170 41.552893 29.115879 29.114770 29.116770 15.956920 15.953834 15.953454 15.956395 15.955573 15.952847 15.951476 15.954802 15.954583 15.953263 15.954398 15.955387 2.482647 2.510842 2.735833 1.636720 1.622326 1.697267 1.858700 1.787906 1.495321 1.716513 1.730892 1.567181 1.699809 1.754503 1.364332 1.383560 1.547488 1.361249 1.268816 1.404786 1.556420 1.210706 1.467431 1.510007 1.633035 2.024744 1.619887 1.673139 1.476951 2.071931 1.460744 2.138877 1.291010 1.762432 2.459249 1.351844 1.714518 1.796505 1.619659 1.876543 1.663549 1.921713 2.318094 2.176911 1.553770 1.296686 1.225278 2.049342 1.355651 1.266576 2.023094 1.281740 1.432223 1.685490 0.935930 1.694232 1.343221 1.325751 1.422753 1.719321 1.262700 1.530449 1.294330 1.913073 2.110851 1.389817 1.254271 1.329936 1.718317 1.847064 1.735640 1.930525 1.971564 1.374920 1.728203 1.497862 1.551072 2.439085 1.403478 1.702320 1.846160 2.374886 1.357367 2.205096 2.172461 1.529927 1.716827 1.489626 2.458153 2.155264 2.489249 1.558209 2.887641 2.246356 1.591046 2.636575 2.728777 3.050324 2.853501 3.188870 2.585517 2.197871 2.331491 2.673271 2.306304 2.620294 2.224385 2.474239 2.705881 2.458537 2.640203 2.891101 2.798762 2.633693 2.783288 2.899006 2.907061 2.938827 2.868453 2.811751 2.530376 2.727208 2.800419 2.894395 2.666219 2.733994 2.967043 2.978594 3.281309 2.819924 2.725575 2.878719 2.848925 5.175989 5.355978 5.446232 57.409056 57.397991 57.405482 57.405848 57.409581 57.404759 57.394351 57.403294 57.400033 57.396062 57.391535 57.383142 105.844279 105.844906 105.841040 6.836999365818D+02 PT943.400S 2017-06-11T17:22:37.000+02:00 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 O O O C C C C C C C C C C C C H H H H H H H H -0.217899 -0.181192 -0.197070 0.267927 0.086081 0.150498 0.402400 0.177608 -0.386151 -0.393805 -0.372947 -0.515741 -0.814343 0.115094 -0.183135 0.253956 0.260672 0.286981 0.262998 0.241266 0.244212 0.241247 0.271343 0.00000 -9.98378 -9.97552 -9.95997 -9.94293 -9.93854 -9.93447 -9.93263 -9.92899 -9.92824 -9.91847 -1.03181 -1.01699 -0.94940 -0.81067 -0.77600 -0.74580 -0.70148 -0.68670 -0.67349 -0.61233 -0.58693 -0.57206 -0.54259 -0.50783 -0.49344 -0.48390 -0.45258 -0.43117 -0.42710 -0.40803 -0.40599 -0.39315 -0.39237 -0.38784 -0.37316 -0.37122 -0.36425 -0.34699 -0.34405 -0.33125 -0.30960 -0.30758 -0.27574 -0.26987 -0.23286 -0.22437 -0.20933 -0.10154 -0.07201 -0.04121 -0.00649 0.03372 0.04915 0.05534 0.07333 0.08699 0.10544 0.11158 0.11364 0.12129 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13240 0.85924 0.95419 0.89732 1.03917 1.15537 1.22512 0.20191 0.32022 0.45417 1.13240 0.85924 0.95880 0.89597 1.11560 1.06439 1.23417 0.27849 0.23143 0.45696 1.13254 0.85912 0.97986 0.85440 1.22217 1.12300 1.02637 0.36855 0.25970 0.37087 1.17425 0.81386 0.74411 0.48153 0.91044 0.90216 0.82596 -0.10778 -0.23909 0.23747 1.17438 0.81369 0.76700 0.36874 0.89367 0.83653 0.81517 -0.01229 0.07821 0.18937 1.17424 0.81392 0.74948 0.43465 0.91897 0.90456 0.83126 -0.10273 -0.11748 0.24504 1.17448 0.81387 0.76439 0.37570 0.91344 0.92818 0.70959 -0.18429 -0.09061 0.20456 1.17440 0.81383 0.77090 0.35496 0.74539 0.96873 0.83718 0.03897 -0.07835 0.19975 1.17436 0.81403 0.74847 0.58386 0.91623 0.93213 0.76632 0.05134 0.12974 0.25720 1.17431 0.81413 0.74609 0.55311 0.93000 0.92054 0.78907 0.10043 0.11233 0.24067 1.17432 0.81413 0.74932 0.52588 0.88483 0.95093 0.80257 0.01319 0.18506 0.24354 1.17431 0.81406 0.74748 0.56530 0.94835 0.88511 0.80703 0.21992 0.05702 0.25995 1.17417 0.81430 0.72220 0.74251 0.92730 0.88416 0.92865 0.23844 0.16545 0.21144 1.17462 0.81389 0.80140 0.24647 0.75847 0.92644 0.76201 0.12271 0.09913 0.16822 1.17451 0.81407 0.77739 0.47286 0.99014 0.70622 0.83117 0.12907 0.03077 0.23796 0.51625 0.23432 0.51059 0.23227 0.50663 0.20744 0.50981 0.23612 0.50579 0.25260 0.51010 0.24787 0.50579 0.25260 0.50957 0.22191 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 O O O C C C C C C C C C C C C H H H H H H H H -0.239111 -0.227466 -0.196579 0.257076 0.075520 0.148095 0.390691 0.174257 -0.373680 -0.380681 -0.343778 -0.478539 -0.808613 0.126628 -0.164158 0.249432 0.257148 0.285927 0.254070 0.241607 0.242037 0.241605 0.268513 0.00000 -5.84229280e-01 -1.82117255e+00 8.99078247e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4850 -4.6290 0.0002 4.8613 -82.1692 -84.7375 -88.4942 -19.1392 0.0009 0.0004 2.9644 0.3962 -3.3606 -19.1392 0.0009 0.0004 -25.2619 -33.7709 0.0277 -42.9363 -14.4938 0.0088 1.8485 6.1879 0.0089 0.0030 -2570.2205 -1272.0792 -98.2572 -196.5971 -0.0332 -68.9064 0.0019 -0.0441 0.0019 -685.5735 -492.1772 -239.0774 -0.0015 -0.0061 20.8103 0 -686.8818782 3.218E-9 1.298E-4 2.2039741,0.2945347,-2.4985088,-14.2295606,0.0006545,0.0003207 C01 [X(C12H8O3)] -0.5842293 -1.8211726 0.0000899 @ -0.000209400 -0.000002305 0.000011731 0.000197587 0.000260408 0.000001143 -0.000061432 0.000060798 0.000019052 -0.000000946 -0.000010152 0.000000370 0.000099706 0.000038081 0.000001742 0.000250550 0.000272081 -0.000001261 0.000014227 -0.000007564 0.000000701 -0.000549313 -0.000244769 0.000000976 -0.000049872 -0.000057609 -0.000000005 0.000092653 -0.000014444 -0.000000459 0.000124376 0.000214026 0.000002528 -0.000043091 -0.000011611 0.000017654 -0.000023783 -0.000042539 -0.000002920 0.000268397 0.000000355 -0.000049274 -0.000135129 -0.000546433 -0.000003414 -0.000000421 -0.000021862 0.000000313 -0.000016674 -0.000043561 0.000000146 -0.000028909 0.000029106 0.000000519 0.000035803 0.000060236 0.000000023 -0.000014602 -0.000016321 0.000022560 0.000037367 0.000016544 0.000000389 -0.000013777 -0.000018057 -0.000022471 0.000026683 0.000085590 -0.000000043 192.12659999999994 AuxInfo=1/0/N:13,9,10,11,15,12,7,4,6,8,14,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:23OOO1C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;s1s4;s5;s4;s2s6;s4;s8s9;s6;s7;s7;s1s3s12;s2s11;s9;s10;s11;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000080934 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H8O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:13,9,10,11,15,12,7,4,6,8,14,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:23OOO1C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;s1s4;s5;s4;s2s6;s4;s8s9;s6;s7;s7;s1s3s12;s2s11;s9;s10;s11;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7174.inp" -scrdir="/scratch/" chk=000080934-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 000080934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000571 0.000134 0.002059 0.000526 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.181164e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 911.9401038035 166 392 166 52 52 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 23 23 23 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 0 192.12659999999994 AuxInfo=1/0/N:13,9,10,11,15,12,7,4,6,8,14,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:23OOO1C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;s1s4;s5;s4;s2s6;s4;s8s9;s6;s7;s7;s1s3s12;s2s11;s9;s10;s11;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.703076 0.000000 2.310298 7.010624 0.000000 2.471857 4.189067 4.158010 0.000000 1.391306 3.626150 3.582251 1.426737 0.000000 2.397728 2.308239 4.707652 2.460703 1.414687 0.000000 2.859938 5.647380 3.676985 1.462128 2.473226 3.777577 0.000000 3.688129 1.406180 5.976781 2.794027 2.429559 1.420235 4.255656 0.000000 3.761755 3.729532 5.590618 1.435252 2.467756 2.833036 2.547462 2.388734 0.000000 4.270067 2.509287 6.394797 2.486027 2.879507 2.501421 3.835956 1.408223 1.403802 0.000000 3.088931 2.314554 5.236029 3.881087 2.647849 1.450845 5.114784 2.307896 4.248296 3.669685 0.000000 2.465771 6.371660 2.431220 2.456238 2.804848 4.219367 1.383450 5.056953 3.787803 4.942063 5.335020 0.000000 4.372571 6.609718 4.945338 2.579567 3.865927 5.039547 1.512634 5.207528 3.009657 4.413272 6.447643 2.514271 0.000000 1.465419 6.059917 1.244813 2.917080 2.487714 3.760286 2.508911 4.916998 4.351476 5.208551 4.554343 1.456335 3.885736 0.000000 4.378543 1.422696 6.587897 4.647747 3.668644 2.265284 6.025645 2.254631 4.601825 3.627225 1.378194 6.462383 7.210862 5.833803 0.000000 4.648782 4.646661 6.237592 2.184490 3.452949 3.926714 2.774563 3.385781 1.093764 2.156554 5.339463 4.145875 2.638220 4.996089 5.632294 0.000000 5.361878 2.816529 7.477647 3.484307 3.971618 3.486872 4.734380 2.187572 2.189844 1.092251 4.488268 5.927876 5.068489 6.281417 4.152372 2.513678 0.000000 3.050595 3.364507 4.889120 4.485516 3.103764 2.273808 5.535157 3.361351 5.097638 4.681511 1.086945 5.485666 6.967038 4.454924 2.209528 6.189284 5.548729 0.000000 3.438167 7.459864 2.685903 3.461548 3.897302 5.311435 2.160348 6.133555 4.699587 5.935447 6.399867 1.093402 2.737160 2.158081 7.549483 4.885125 6.877780 6.487445 0.000000 4.882424 6.613321 5.619950 2.890806 4.225059 5.259739 2.172508 5.247659 2.984684 4.318888 6.681465 3.249180 1.106169 4.537933 7.328375 2.427645 4.843071 7.280619 3.508744 0.000000 4.877564 7.631168 4.937308 3.499338 4.640925 5.919869 2.167799 6.225055 4.095899 5.499153 7.279426 2.614431 1.101540 4.070765 8.143345 3.728245 6.170024 7.690934 2.370145 1.786911 0.000000 4.882356 6.613204 5.619931 2.890733 4.224971 5.259627 2.172498 5.247540 2.984591 4.318778 6.681351 3.249209 1.106168 4.537977 7.328263 2.427576 4.842965 7.280508 3.508807 1.779979 1.786911 0.000000 5.354353 2.121399 7.491568 5.733219 4.737042 3.343905 7.110956 3.252136 5.632727 4.563185 2.269548 7.517799 8.292955 6.818967 1.086355 6.635882 4.936181 2.784347 8.600033 8.391607 9.229536 8.391495 0.000000 C12H8O3 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 0 192.12659999999994 AuxInfo=1/0/N:13,9,10,11,15,12,7,4,6,8,14,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:23OOO1C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;s1s4;s5;s4;s2s6;s4;s8s9;s6;s7;s7;s1s3s12;s2s11;s9;s10;s11;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0781587 0.4825797 0.3340699 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= 5671 NPrTT= 29742 LenC2= 5256 LenP2D= 18296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.28D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -686.639301237633 -686.469737944814 0.169563292819 -686.752939338674 -0.283201393860 -686.785332715943 -0.032393377269 -686.867924029020 -0.082591313077 -686.880134368394 -0.012210339374 -686.881603450739 -0.001469082345 -686.881755827240 -0.000152376501 -686.881779697237 -0.000023869997 -686.881781516949 -0.000001819712 -686.881885451003 -0.000103934054 -686.881885209469 0.000000241534 -686.881885619096 -0.000000409627 -686.881885660027 -0.000000040931 -686.881885698124 -0.000000038097 -686.881885699629 -0.000000001505 -686.881885699699 -0.000000000070 -686.881885699712 -0.000000000013 -686.881885699729 -0.000000000018 -686.881885700 19 6.836998604932e+02 -3.426245758161e+03 1.143723908165e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503099. IVT= 103860 IEndB= 103860 NGot= 4160749568 MDV= 4064575118 LenX= 4064575118 LenY= 4064547121 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749168 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406224. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.23D-15 1.39D-09 XBig12= 6.56D+02 1.51D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.23D-15 1.39D-09 XBig12= 1.53D+02 2.76D+00. 69 vectors produced by pass 2 Test12= 8.23D-15 1.39D-09 XBig12= 1.37D+00 1.16D-01. 69 vectors produced by pass 3 Test12= 8.23D-15 1.39D-09 XBig12= 1.18D-03 3.23D-03. 57 vectors produced by pass 4 Test12= 8.23D-15 1.39D-09 XBig12= 3.45D-07 6.00D-05. 15 vectors produced by pass 5 Test12= 8.23D-15 1.39D-09 XBig12= 2.90D-11 4.68D-07. 2 vectors produced by pass 6 Test12= 8.23D-15 1.39D-09 XBig12= 3.07D-15 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 350 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.439 5.688 162.388 -0.004 0.001 58.339 447.586 63.354 377.479 -0.009 0.004 88.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT784.900S 2017-06-11T17:24:37.000+02:00 -18.84396 -18.82615 -18.75846 -10.03297 -9.99701 -9.98378 -9.97552 -9.95997 -9.94293 -9.93855 -9.93447 -9.93263 -9.92899 -9.92824 -9.91847 -1.03181 -1.01699 -0.94940 -0.81068 -0.77600 -0.74580 -0.70147 -0.68670 -0.67349 -0.61233 -0.58693 -0.57206 -0.54259 -0.50783 -0.49344 -0.48390 -0.45258 -0.43117 -0.42710 -0.40803 -0.40599 -0.39315 -0.39237 -0.38784 -0.37316 -0.37122 -0.36426 -0.34699 -0.34405 -0.33125 -0.30960 -0.30758 -0.27574 -0.26987 -0.23286 -0.22437 -0.20933 -0.10154 -0.07201 -0.04121 -0.00649 0.03372 0.04914 0.05534 0.07333 0.08699 0.10544 0.11158 0.11365 0.12129 0.13173 0.13704 0.14385 0.14898 0.14918 0.15683 0.18321 0.19708 0.21410 0.22088 0.22314 0.23251 0.24267 0.25220 0.25852 0.26476 0.26925 0.28963 0.29154 0.29586 0.30131 0.31534 0.32498 0.32765 0.34344 0.34675 0.34773 0.36382 0.36663 0.36806 0.37628 0.39251 0.39666 0.39753 0.40299 0.42136 0.42448 0.43468 0.45296 0.46144 0.48809 0.49802 0.52484 0.53509 0.53666 0.55726 0.57219 0.60535 0.62008 0.63948 0.65497 0.67927 0.72919 0.73111 0.74140 0.75769 0.77583 0.79956 0.82412 0.82458 0.84131 0.86266 0.90135 0.91285 0.92519 0.96369 0.97391 0.98204 0.99543 1.02100 1.05179 1.06789 1.08961 1.10815 1.12821 1.14893 1.17226 1.18616 1.24583 1.31402 1.32364 1.33706 1.41511 1.67112 1.73193 1.75193 22.24145 22.44325 22.45289 22.49167 22.54549 22.57865 22.60429 22.63590 22.66538 22.71409 22.72206 22.77589 41.49765 41.51917 41.55289 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 O O O C C C C C C C C C C C C H H H H H H H H -0.239111 -0.227465 -0.196567 0.257078 0.075542 0.148105 0.390659 0.174215 -0.373639 -0.380670 -0.343754 -0.478524 -0.808581 0.126602 -0.164167 0.249407 0.257152 0.285926 0.254063 0.241590 0.242033 0.241587 0.268518 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 O O O C C C C C C C C C C C C -0.239111 -0.227465 -0.196567 0.257078 0.075542 0.148105 0.390659 0.174215 -0.124231 -0.123518 -0.057828 -0.224462 -0.083370 0.126602 0.104350 0.00000 5.20461530e-01 1.84048577e+00 9.10625712e-05 2.10439473e+02 5.68776247e+00 1.62388222e+02 -4.44882324e-03 7.38480666e-04 5.83389326e+01 -7.5284 -4.4299 -0.0009 -0.0004 0.0007 7.1468 76.1270 99.0576 169.2036 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 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 76.1260 99.0546 169.2028 189.9442 204.4218 205.3810 255.6576 292.9199 306.9948 376.5874 406.3380 445.0764 515.2659 516.6820 539.5261 563.7500 595.7722 624.5238 640.9059 688.7186 704.3326 751.7137 755.4803 774.1992 781.9174 806.4166 852.2711 877.6346 881.1037 932.0776 944.3443 973.8331 1001.2146 1014.1612 1046.2646 1110.4232 1117.2966 1141.1616 1170.8487 1213.8933 1243.5460 1255.7528 1314.1007 1375.7150 1395.5217 1402.9485 1450.5151 1466.0046 1468.9205 1473.8184 1518.0607 1576.2383 1613.7031 1619.0853 1692.8098 2983.3311 3060.3178 3104.3655 3159.2544 3172.0657 3187.9451 3239.6242 3272.5319 4.4585 7.7251 1.6749 6.0202 2.4877 2.5848 5.4646 3.3397 4.6135 7.2490 8.8604 5.9113 6.4034 3.7536 4.3321 5.3738 4.3706 5.3154 4.4608 3.6269 7.5224 1.6977 8.7565 6.3374 2.7802 1.5560 7.6582 1.3784 1.3479 3.7529 1.3225 3.1264 2.5010 2.4199 1.5830 3.8897 1.5408 2.0283 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