Gaussian 09 GINC-KIMIK2078 CBGUSER 000298615 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.09389999999996 0 1 AuxInfo=1/0/N:12,10,11,7,13,6,8,5,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:23OOO1O1C3C3C3C3C3CCCC3HHHHHHHHHH/rB:;;;;s1s5;s5;s1s7;s2s3s5;s6;s2;s11;s4s8;s7;s10;s10;s10;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11804.inp" -scrdir="/scratch/" chk=000298615.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298615 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 16 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 15.9949146 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 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 (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 1 1 2 2 3 4 5 5 5 6 7 7 8 10 10 10 11 11 11 12 12 12 13 6 8 9 11 9 13 6 7 9 10 8 14 13 15 16 17 12 18 19 20 21 22 23 1.3828 1.4276 1.3734 1.4733 1.2149 1.2114 1.3911 1.4408 1.4555 1.4621 1.3713 1.0806 1.4687 1.1079 1.1079 1.1013 1.5126 1.1035 1.1035 1.0966 1.0991 1.0991 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 6 6 7 1 1 5 5 5 8 1 1 7 2 2 3 6 6 6 15 15 16 2 2 2 12 12 18 11 11 11 20 20 21 4 4 8 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 8 11 7 9 9 5 10 10 8 14 14 7 13 13 3 5 5 15 16 17 16 17 17 12 18 19 18 19 19 20 21 22 21 22 22 8 23 23 106.0174 116.3776 107.0127 125.9455 127.0418 110.2156 115.8006 133.9838 106.8283 124.9379 128.2338 109.9261 114.1448 135.9292 121.5157 110.6187 127.8656 111.1663 111.1669 113.1724 105.1565 107.8949 107.8922 103.6043 107.614 107.6138 113.7462 113.7463 109.9664 111.2274 111.4542 111.4539 107.9618 107.9616 106.57 121.883 123.026 115.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 11 11 9 9 9 7 7 9 9 6 6 9 9 6 6 7 7 1 1 1 5 5 5 5 5 14 14 1 1 7 7 2 2 2 18 18 18 19 19 19 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 8 8 9 9 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 13 13 13 13 12 12 12 12 12 12 12 12 12 5 10 7 13 3 5 12 18 19 1 10 1 10 8 14 8 14 2 3 2 3 15 16 17 15 16 17 1 13 1 13 4 23 4 23 20 21 22 20 21 22 20 21 22 -0.001 179.9971 0.0004 179.9989 0.0024 179.9979 -179.9993 -59.2338 59.2353 0.0013 -179.9965 -179.9964 0.0059 -0.001 179.9992 179.9966 -0.0032 -179.9953 -0.0002 0.0075 -179.9974 121.6636 -121.5553 0.0526 -58.3387 58.4423 -179.9498 0.0004 -179.9977 -179.9999 0.0021 179.9873 -0.0055 -0.0147 179.9925 179.9951 -59.4673 59.4579 63.4694 -175.993 -57.0679 -63.4793 57.0584 175.9835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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= 4851 NPrTT= 25056 LenC2= 4432 LenP2D= 15183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.15D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00599 0.00723 0.01180 0.01267 0.01354 0.01588 0.01615 0.01659 0.01708 0.01829 0.02044 0.02045 0.02116 0.05419 0.05423 0.05663 0.05838 0.07351 0.07551 0.07625 0.10727 0.11530 0.13483 0.14670 0.16000 0.16000 0.16001 0.16003 0.16062 0.16241 0.19761 0.22032 0.22688 0.23827 0.24099 0.25000 0.25000 0.25587 0.26144 0.29946 0.31417 0.32593 0.32820 0.33158 0.33296 0.33316 0.33546 0.33783 0.33817 0.34103 0.34540 0.35829 0.36043 0.37257 0.38363 0.39020 0.41459 0.44215 0.46745 0.48828 0.50033 0.74991 0.97731 RFO step: Lambda=-9.98078760D-07. 1 2 3 0.00160978 0.00000183 0.00000000 0.00000090 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.63049 2.70630 2.63696 2.82834 2.38021 2.38979 2.65782 2.71897 2.78133 2.81553 2.62909 2.05370 2.75277 2.08676 2.08679 2.08148 2.88133 2.08820 2.08820 2.08862 2.08462 2.08462 2.10941 1.87613 2.02298 1.87801 2.16753 2.23765 1.90138 2.05225 2.32956 1.87246 2.20867 2.20206 1.89680 2.03505 2.35134 2.15540 1.93990 2.18789 1.93119 1.93123 1.92560 1.85108 1.91171 1.91160 1.86279 1.88877 1.88876 1.96659 1.96659 1.88745 1.91398 1.93718 1.93718 1.89059 1.89059 1.89307 2.16054 2.12767 1.99497 -0.00003 3.14154 0.00001 3.14159 0.00039 3.14119 -3.14158 -1.02070 1.02074 0.00005 -3.14152 -3.14152 0.00010 -0.00004 3.14159 3.14152 -0.00003 -3.14120 -0.00042 0.00042 3.14120 2.11949 -2.11721 0.00108 -1.02213 1.02435 -3.14054 0.00002 -3.14155 3.14158 0.00000 -3.14124 -0.00027 0.00033 3.14130 -3.14159 -1.05333 1.05334 1.07081 -3.12411 -1.01744 -1.07083 1.01743 3.12410 0.00003 0.00001 -0.00020 -0.00007 -0.00016 -0.00028 -0.00001 0.00018 0.00023 -0.00008 -0.00003 0.00003 0.00028 0.00004 0.00004 0.00001 -0.00006 0.00001 0.00001 -0.00002 0.00008 0.00008 0.00007 0.00002 -0.00002 -0.00004 0.00005 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00021 -0.00022 0.00013 -0.00011 -0.00002 0.00008 0.00008 0.00003 -0.00008 -0.00006 -0.00006 -0.00008 0.00002 0.00002 0.00002 0.00001 0.00001 0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00011 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00004 0.00003 0.00010 -0.00004 -0.00014 -0.00024 0.00001 0.00007 0.00018 -0.00014 -0.00001 0.00003 0.00039 0.00005 0.00005 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00007 0.00007 0.00009 -0.00031 0.00018 -0.00013 0.00025 -0.00012 0.00027 -0.00016 -0.00011 -0.00007 -0.00026 0.00033 0.00024 -0.00023 -0.00001 0.00016 -0.00017 0.00000 0.00014 0.00014 0.00013 -0.00013 -0.00015 -0.00015 -0.00006 0.00007 0.00007 -0.00006 -0.00006 0.00006 0.00020 -0.00005 -0.00005 0.00000 0.00000 -0.00011 0.00009 0.00028 -0.00036 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00005 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00005 0.00005 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00018 0.00016 -0.00017 0.00016 0.00000 0.00010 -0.00010 -0.00001 0.00010 -0.00011 0.00000 0.00011 -0.00010 -0.00006 -0.00006 -0.00070 -0.00018 -0.00024 -0.00024 -0.00006 0.00040 0.00032 -0.00021 -0.00013 0.00001 0.00046 0.00012 0.00012 0.00001 -0.00021 0.00000 0.00000 -0.00009 0.00014 0.00014 0.00000 0.00035 -0.00003 -0.00005 -0.00002 0.00007 -0.00017 0.00020 -0.00003 0.00009 0.00034 -0.00043 -0.00022 0.00121 -0.00099 0.00033 -0.00029 -0.00004 0.00041 0.00040 0.00026 -0.00054 -0.00028 -0.00028 -0.00053 -0.00018 -0.00014 0.00021 0.00021 0.00039 0.00035 0.00001 0.00001 -0.00004 -0.00004 -0.00030 -0.00038 0.00034 0.00004 0.00010 -0.00001 0.00003 0.00001 -0.00161 0.00170 0.00004 -0.00011 0.00017 -0.00018 -0.00005 -0.00015 -0.00002 0.00019 0.00005 0.00016 0.00002 -0.00170 0.00168 -0.00167 0.00171 0.00020 0.00003 0.00011 0.00006 -0.00010 -0.00003 -0.00013 -0.00011 0.00001 0.00003 -0.00019 0.00013 -0.00021 0.00010 -0.00002 0.00016 -0.00021 0.00042 0.00060 0.00024 -0.00042 -0.00023 -0.00060 -0.00002 -0.00003 -0.00060 -0.00022 -0.00038 -0.00048 -0.00005 0.00047 0.00050 -0.00035 -0.00014 0.00005 0.00085 0.00016 0.00016 0.00002 -0.00026 0.00001 0.00000 -0.00010 0.00021 0.00021 0.00008 0.00004 0.00015 -0.00018 0.00022 -0.00005 0.00010 0.00004 -0.00014 0.00002 0.00007 -0.00010 0.00001 0.00098 -0.00099 0.00049 -0.00046 -0.00004 0.00055 0.00054 0.00039 -0.00067 -0.00044 -0.00043 -0.00059 -0.00012 -0.00008 0.00015 0.00014 0.00045 0.00055 -0.00004 -0.00004 -0.00003 -0.00004 -0.00041 -0.00029 0.00061 -0.00032 0.00010 0.00000 0.00002 0.00000 -0.00157 0.00165 0.00004 -0.00019 0.00024 -0.00017 -0.00005 -0.00015 -0.00002 0.00018 0.00005 0.00015 0.00002 -0.00166 0.00164 -0.00162 0.00167 0.00019 0.00004 0.00011 0.00005 -0.00009 -0.00002 -0.00012 -0.00010 0.00001 0.00003 -0.00036 0.00029 -0.00039 0.00026 -0.00002 0.00027 -0.00031 0.00041 0.00070 0.00013 -0.00041 -0.00012 -0.00070 2.63046 2.70627 2.63637 2.82812 2.37983 2.38931 2.65778 2.71944 2.78183 2.81518 2.62895 2.05375 2.75363 2.08692 2.08695 2.08150 2.88107 2.08821 2.08821 2.08852 2.08483 2.08483 2.10949 1.87617 2.02313 1.87784 2.16775 2.23760 1.90148 2.05228 2.32942 1.87248 2.20874 2.20196 1.89681 2.03603 2.35035 2.15589 1.93944 2.18785 1.93174 1.93177 1.92598 1.85042 1.91128 1.91116 1.86220 1.88865 1.88868 1.96674 1.96673 1.88790 1.91453 1.93714 1.93714 1.89055 1.89055 1.89266 2.16025 2.12828 1.99465 0.00007 3.14153 0.00002 3.14158 -0.00118 -3.14035 -3.14154 -1.02088 1.02098 -0.00013 -3.14157 3.14152 0.00008 0.00014 -3.14155 -3.14151 -0.00001 3.14033 0.00121 -0.00120 -3.14031 2.11968 -2.11717 0.00119 -1.02208 1.02426 -3.14056 -0.00010 3.14153 3.14159 0.00004 3.14158 0.00002 -0.00006 3.14157 3.14157 -1.05307 1.05303 1.07123 -3.12341 -1.01731 -1.07124 1.01731 3.12340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000072 0.005999 0.001611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.022925e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 7 7 8 10 10 10 11 11 11 12 12 12 13 6 8 9 11 9 13 6 7 9 10 8 14 13 15 16 17 12 18 19 20 21 22 23 1.392 1.4321 1.3954 1.4967 1.2596 1.2646 1.4065 1.4388 1.4718 1.4899 1.3913 1.0868 1.4567 1.1043 1.1043 1.1015 1.5247 1.105 1.105 1.1053 1.1031 1.1031 1.1163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 9 6 6 7 1 1 5 5 5 8 1 1 7 2 2 3 6 6 6 15 15 16 2 2 2 12 12 18 11 11 11 20 20 21 4 4 8 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 8 11 7 9 9 5 10 10 8 14 14 7 13 13 3 5 5 15 16 17 16 17 17 12 18 19 18 19 19 20 21 22 21 22 22 8 23 23 107.4942 115.9081 107.6022 124.1901 128.2077 108.9411 117.585 133.4739 107.2841 126.5473 126.1686 108.6784 116.5996 134.7221 123.4952 111.1481 125.3567 110.6488 110.6513 110.3285 106.0591 109.533 109.5264 106.7298 108.2186 108.218 112.6772 112.6772 108.1429 109.663 110.9923 110.9923 108.3226 108.3227 108.4651 123.7896 121.9068 114.3036 -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 = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0|-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 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 8 8 6 6 11 11 9 9 9 7 7 9 9 6 6 9 9 6 6 7 7 1 1 1 5 5 5 5 5 14 14 1 1 7 7 2 2 2 18 18 18 19 19 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 6 6 8 8 9 9 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 13 13 13 13 12 12 12 12 12 12 12 12 5 10 7 13 3 5 12 18 19 1 10 1 10 8 14 8 14 2 3 2 3 15 16 17 15 16 17 1 13 1 13 4 23 4 23 20 21 22 20 21 22 20 21 -0.0019 179.9967 0.0005 179.9996 0.0226 -180.0231 -179.999 -58.4815 58.4839 0.0026 -179.9958 180.0042 0.0058 -0.0023 -180.0003 -180.0039 -0.0019 180.0225 -0.0242 0.0243 -180.0223 121.4378 -121.3071 0.0621 -58.564 58.6911 -179.9397 0.0011 180.0022 179.9991 0.0002 180.0201 -0.0155 0.0189 179.9834 180.0 -60.3516 60.3517 61.3532 -178.9985 -58.2952 -61.3539 58.2944 -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 0 172.09389999999996 AuxInfo=1/0/N:12,10,11,7,13,6,8,5,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:23OOO1O1C3C3C3C3C3CCCC3HHHHHHHHHH/rB:;;;;s1s5;s5;s1s7;s2s3s5;s6;s2;s11;s4s8;s7;s10;s10;s10;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.566181 0.000000 4.353857 2.259806 0.000000 3.561556 5.730055 6.796778 0.000000 2.275232 2.326520 2.401162 4.421311 0.000000 1.382814 3.661967 3.022484 4.588794 1.391076 0.000000 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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 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 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13242 0.85920 0.96173 0.89297 1.15014 1.05915 1.20744 0.29388 0.23669 0.45264 1.13235 0.85930 0.94796 0.89166 1.03107 1.15020 1.25799 0.21532 0.31245 0.46905 1.13244 0.85923 0.97051 0.84513 1.24697 1.13984 1.02572 0.36328 0.27034 0.37481 1.13248 0.85921 0.97880 0.83591 1.35682 1.09174 0.94455 0.44163 0.17629 0.33784 1.17422 0.81396 0.74758 0.44027 0.90557 0.90047 0.85891 0.00658 -0.12960 0.25445 1.17447 0.81385 0.78144 0.31247 0.76689 0.95545 0.79167 0.02831 -0.10969 0.17883 1.17434 0.81400 0.75523 0.54702 0.91047 0.96093 0.76022 0.04933 0.19968 0.20531 1.17445 0.81391 0.77636 0.34698 0.96050 0.70508 0.87865 -0.04326 -0.09710 0.23704 1.17447 0.81375 0.80041 0.19346 0.92261 0.82633 0.75951 0.07625 0.09914 0.16105 1.17411 0.81436 0.72405 0.71619 0.96011 0.86749 0.94167 0.21971 0.13818 0.22452 1.17442 0.81420 0.75303 0.59276 0.66286 0.94253 0.98015 0.02789 0.07154 0.20270 1.17419 0.81434 0.72706 0.67587 0.93009 0.86473 0.93860 0.21290 0.11705 0.22733 1.17451 0.81395 0.79147 0.46864 0.96101 0.88928 0.69074 0.17947 0.07375 0.15817 0.50673 0.18292 0.50049 0.24124 0.50050 0.24126 0.50502 0.24529 0.51364 0.25667 0.51364 0.25667 0.51084 0.27440 0.51019 0.25653 0.51019 0.25653 0.51666 0.29556 2.0658 1.8933 0.0001 2.8022 -73.2694 -80.3916 -74.2975 -16.8347 -0.0011 -0.0017 2.7167 -4.4054 1.6887 -16.8347 -0.0011 -0.0017 25.6905 37.7784 -0.0549 11.3259 7.2485 -0.0109 -5.6447 1.8480 -0.0181 -0.0017 -2573.7033 -1189.5357 -89.9592 -128.8984 -0.0490 -94.6142 -0.0109 -0.0311 -0.0140 -781.4773 -466.0378 -203.6022 -0.0088 -0.0209 21.3337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:12,10,11,7,13,6,8,5,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:23OOO1O1C3C3C3C3C3CCCC3HHHHHHHHHH/rB:;;;;s1s5;s5;s1s7;s2s3s5;s6;s2;s11;s4s8;s7;s10;s10;s10;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.613577 0.000000 4.340103 2.339571 0.000000 3.644600 5.820068 6.885805 0.000000 2.277444 2.365455 2.428622 4.475159 0.000000 1.391993 3.704585 2.994119 4.679095 1.406460 0.000000 2.294058 2.870272 3.769358 3.139621 1.438816 2.296136 0.000000 1.432113 4.217877 4.693820 2.402146 2.279310 2.277525 1.391252 0.000000 3.692254 1.395420 1.259552 5.758027 1.471816 2.543789 2.618407 3.715696 0.000000 2.465406 4.621508 3.110749 6.049216 2.661105 1.489913 3.772705 3.678197 3.261476 0.000000 6.025172 1.496696 2.760380 7.267791 3.748476 4.982599 4.366695 5.711391 2.452013 5.645590 0.000000 6.985743 2.424611 4.250016 7.519446 4.777171 6.129194 5.002841 6.394094 3.721803 6.982417 1.524736 0.000000 2.457867 5.492177 6.148293 1.264624 3.726893 3.630650 2.628639 1.456705 5.138803 4.910924 6.985918 7.490979 0.000000 3.346229 2.724649 4.260031 3.134330 2.261315 3.347686 1.086772 2.213883 3.009689 4.799836 4.140093 4.448831 3.061726 0.000000 3.207784 4.655567 2.912382 6.669598 3.019068 2.144669 4.236950 4.309125 3.297821 1.104266 5.516944 6.908322 5.576160 5.192762 0.000000 3.207049 4.656807 2.914274 6.669073 3.019778 2.144713 4.237139 4.308680 3.299386 1.104281 5.518364 6.909499 5.575401 5.193106 1.764510 0.000000 2.525152 5.636608 4.211779 6.151461 3.504844 2.138533 4.373737 3.927428 4.309201 1.101473 6.723055 8.027504 4.926038 5.450811 1.801665 1.801605 0.000000 6.291554 2.120222 2.699110 7.793677 4.061603 5.165399 4.835186 6.117866 2.703962 5.654252 1.105028 2.201153 7.434251 4.723965 5.600195 5.312373 6.738350 0.000000 6.291966 2.120214 2.699408 7.793825 4.061846 5.165797 4.835385 6.118181 2.703968 5.654736 1.105028 2.201153 7.434563 4.724022 5.311472 5.602353 6.738588 1.789591 0.000000 8.005108 3.396842 4.890577 8.621888 5.761362 7.072097 6.084017 7.474290 4.582529 7.806094 2.163448 1.105251 8.592129 5.553617 7.658293 7.659552 8.878569 2.549539 2.549544 0.000000 6.982092 2.679699 4.673958 7.206696 4.874483 6.244553 4.910535 6.275123 4.001986 7.202801 2.178727 1.103135 7.274009 4.252298 7.074013 7.294890 8.208464 3.115080 2.549521 1.790270 0.000000 6.981711 2.679698 4.673784 7.206524 4.874273 6.244216 4.910328 6.274806 4.001976 7.202415 2.178726 1.103135 7.273678 4.252223 7.293356 7.074553 8.208262 2.549525 3.115080 1.790270 1.790159 0.000000 2.570863 6.380724 6.730149 2.082666 4.382853 3.932040 3.522080 2.169441 5.847555 4.978313 7.876283 8.489828 1.116251 4.110316 5.691234 5.690243 4.743562 8.269815 8.270133 9.583378 8.300715 8.300387 0.000000 1.1330768 0.4544527 0.3263691 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= 148 148 148 148 148 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 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= 4851 NPrTT= 25056 LenC2= 4417 LenP2D= 15055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.26D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.752570806693 -648.647036149772 0.105534656920 -648.944998181434 -0.297962031662 -648.993396025374 -0.048397843940 -649.025301449097 -0.031905423723 -649.029525348396 -0.004223899299 -649.030339000619 -0.000813652224 -649.030379859331 -0.000040858711 -649.030384295965 -0.000004436635 -649.030386161605 -0.000001865639 -649.030322527207 0.000063634398 -649.030322602553 -0.000000075347 -649.030322662059 -0.000000059506 -649.030322723267 -0.000000061209 -649.030322733301 -0.000000010033 -649.030322733585 -0.000000000285 -649.030322733626 -0.000000000041 -649.030322733616 0.000000000010 -649.030322734 18 6.467783005932e+02 -3.047352767891e+03 9.870905625633e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.12765583e-01 7.44885185e-01 5.65495875e-05 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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002702518 -0.006270760 0.000000618 -0.007698473 -0.018063212 0.000002239 0.027350765 0.063098712 0.000007591 -0.007773893 -0.077762478 -0.000005965 -0.007302938 -0.006435881 0.000002468 -0.004556305 0.005733166 0.000007121 0.011730479 0.000611136 -0.000000541 -0.027108536 0.002579735 0.000004143 -0.022302638 -0.038089300 -0.000013172 0.009838550 0.023658827 0.000005154 -0.001356766 -0.001628795 -0.000000094 0.005421504 -0.007208906 -0.000000490 0.018093261 0.059516643 -0.000005140 -0.000563546 -0.004634295 0.000000683 -0.000064097 -0.000776377 -0.001125817 -0.000059428 -0.000769698 0.001115539 -0.001692663 -0.004015583 0.000000241 0.004029408 0.000655837 0.000984031 0.004030358 0.000655973 -0.000983925 0.005702762 0.000038777 0.000000051 -0.000803599 0.000702017 0.003861895 -0.000803313 0.000703361 -0.003861519 -0.006813410 0.007701101 0.000004887 0.077762478 0.016640849 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -649.041442049566 -649.041552625146 -0.000110575580 -649.041552496596 0.000000128550 -649.041552766194 -0.000000269598 -649.041554391241 -0.000001625047 -649.041554494708 -0.000000103467 -649.041554495120 -0.000000000412 -649.041554495225 -0.000000000105 -649.041554495234 -0.000000000009 -649.041554495235 -0.000000000001 -649.041554495 10 6.460955017465e+02 -3.026889572968e+03 9.772886562399e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 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 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 -18.859684 -18.814688 -18.769358 -18.766552 -10.044179 -10.005643 -9.995732 -9.980898 -9.965016 -9.946873 -9.941912 -9.920788 -9.902347 -1.049392 -1.015234 -0.954711 -0.938191 -0.773957 -0.746579 -0.712323 -0.670482 -0.627251 -0.590012 -0.556404 -0.538556 -0.500913 -0.485717 -0.447443 -0.435857 -0.435321 -0.423527 -0.405886 -0.394973 -0.385162 -0.381566 -0.373271 -0.364274 -0.363057 -0.358515 -0.344470 -0.342898 -0.328654 -0.311529 -0.277464 -0.265021 -0.240038 -0.231757 -0.213311 -0.111383 -0.087563 0.005043 0.042445 0.047379 0.053348 0.078946 0.081701 0.099540 0.101553 0.120094 0.132945 0.133220 0.147834 0.155641 0.164419 0.170280 0.182245 0.182472 0.186006 0.192268 0.201748 0.222587 0.234089 0.242764 0.248994 0.251053 0.260571 0.264328 0.267773 0.283784 0.291022 0.300323 0.308748 0.315419 0.337801 0.342036 0.344943 0.354038 0.364633 0.374940 0.386618 0.428861 0.432024 0.457113 0.457541 0.476011 0.486501 0.495513 0.497005 0.512592 0.551685 0.614646 0.630325 0.671073 0.695125 0.715133 0.728907 0.742544 0.744655 0.786325 0.804618 0.825004 0.825898 0.852128 0.864738 0.872566 0.895326 0.911528 0.955720 0.964482 1.005204 1.005953 1.046266 1.061985 1.064512 1.073149 1.085255 1.099316 1.162962 1.180749 1.213641 1.261731 1.263125 1.303853 1.623946 1.668839 1.702280 1.747692 22.276717 22.403713 22.482436 22.533954 22.545897 22.602511 22.613870 22.633573 22.718448 41.473821 41.508062 41.514168 41.544358 29.115514 29.115643 29.117181 29.117843 15.955850 15.955958 15.955867 15.954558 15.959745 15.952416 15.953588 15.955238 15.956540 2.479666 2.483551 2.667800 2.804600 1.813914 1.712743 1.573053 1.608350 1.671851 1.631423 1.872479 1.626755 1.729574 1.434916 1.201360 1.271119 1.568846 1.813929 2.008317 1.374521 1.437135 1.122663 1.987726 1.812076 1.459829 1.439575 2.035374 1.746774 1.221763 2.096504 1.715818 2.223005 2.465324 1.564456 2.305024 1.947322 2.105178 2.100500 2.332282 1.873309 2.157051 1.255569 1.501219 1.477600 1.194524 1.361176 1.395972 1.330734 1.634525 1.131956 1.432549 1.095022 1.315529 1.197402 1.525743 1.450668 1.864439 1.104910 1.752301 2.578016 1.536915 1.207878 1.153276 1.457384 1.340197 1.622184 1.793941 1.845175 1.272648 1.580004 2.147502 1.345654 2.249034 1.596799 1.357023 2.477260 2.626621 2.332009 2.520542 1.448138 2.152534 1.724488 1.520226 3.129801 2.455989 2.699437 2.314897 2.383302 3.046249 2.665405 2.250702 2.666038 2.648501 2.419283 2.695494 2.555221 2.593809 2.738616 2.671630 2.848971 2.739353 3.011901 2.904049 2.792140 3.008940 2.936268 2.918343 2.760713 2.493944 2.507774 2.720345 2.638408 2.789075 2.852947 2.743109 2.996826 3.070148 2.690524 2.634958 2.779701 5.031781 5.080009 5.381941 5.394050 57.409384 57.414126 57.404443 57.405564 57.393230 57.391453 57.384048 57.391594 57.386772 105.845483 105.848114 105.845609 105.840593 6.460955017465D+02 PT669.500S 2018-04-18T23:18:52.000+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 O C C C C C C C C C H H H H H H H H H H -0.246252 -0.267356 -0.228266 -0.155259 0.027600 0.306303 -0.376541 0.247393 0.173018 -0.780396 -0.222093 -0.682166 -0.200995 0.310348 0.258272 0.258236 0.249688 0.229685 0.229685 0.214757 0.233278 0.233280 0.187781 0.00000 -10.00564 -9.99573 -9.98090 -9.96502 -9.94687 -9.94191 -9.92079 -9.90235 -1.04939 -1.01523 -0.95471 -0.93819 -0.77396 -0.74658 -0.71232 -0.67048 -0.62725 -0.59001 -0.55640 -0.53856 -0.50091 -0.48572 -0.44744 -0.43586 -0.43532 -0.42353 -0.40589 -0.39497 -0.38516 -0.38157 -0.37327 -0.36427 -0.36306 -0.35851 -0.34447 -0.34290 -0.32865 -0.31153 -0.27746 -0.26502 -0.24004 -0.23176 -0.21331 -0.11138 -0.08756 0.00504 0.04245 0.04738 0.05335 0.07895 0.08170 0.09954 0.10155 0.12009 0.13295 0.13322 0.14783 0.15564 0.16442 0.17028 0.18224 0.18247 0.18601 0.19227 0.20175 0.22259 0.23409 0.24276 0.24899 0.25105 0.26057 0.26433 0.26777 0.28378 0.29102 0.30032 0.30875 0.31542 0.33780 0.34204 0.34494 0.35404 0.36463 0.37494 0.38662 0.42886 0.43202 0.45711 0.45754 0.47601 0.48650 0.49551 0.49700 0.51259 0.55168 0.61465 0.63033 0.67107 0.69513 0.71513 0.72891 0.74254 0.74465 0.78632 0.80462 0.82500 0.82590 0.85213 0.86474 0.87257 0.89533 0.91153 0.95572 0.96448 1.00520 1.00595 1.04627 1.06199 1.06451 1.07315 1.08526 1.09932 1.16296 1.18075 1.21364 1.26173 1.26312 1.30385 1.62395 1.66884 1.70228 1.74769 22.27672 22.40371 22.48244 22.53395 22.54590 22.60251 22.61387 22.63357 22.71845 41.47382 41.50806 41.51417 41.54436 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 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 -18.85968 -18.81469 -18.76936 -18.76655 -10.04418 -10.00564 -9.99573 -9.98090 -9.96502 -9.94687 -9.94191 -9.92079 -9.90235 -1.04939 -1.01523 -0.95471 -0.93819 -0.77396 -0.74658 -0.71232 -0.67048 -0.62725 -0.59001 -0.55640 -0.53856 -0.50091 -0.48572 -0.44744 -0.43586 -0.43532 -0.42353 -0.40589 -0.39497 -0.38516 -0.38157 -0.37327 -0.36427 -0.36306 -0.35851 -0.34447 -0.34290 -0.32865 -0.31153 -0.27746 -0.26502 -0.24004 -0.23176 -0.21331 -0.11138 -0.08756 0.00504 0.04245 0.04738 0.05335 0.07895 0.08170 0.09954 0.10155 0.12009 0.13295 0.13322 0.14783 0.15564 0.16442 0.17028 0.18224 0.18247 0.18601 0.19227 0.20175 0.22259 0.23409 0.24276 0.24899 0.25105 0.26057 0.26433 0.26777 0.28378 0.29102 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13242 0.85922 0.96047 0.89424 1.14758 1.05906 1.20615 0.29489 0.24288 0.45275 1.13241 0.85926 0.95131 0.90360 1.02429 1.13204 1.25539 0.22579 0.32076 0.46916 1.13253 0.85916 0.97438 0.86458 1.25207 1.09919 1.02314 0.38854 0.27304 0.38802 1.13258 0.85913 0.98212 0.86224 1.35243 1.05304 0.94467 0.45770 0.20126 0.35129 1.17425 0.81398 0.74770 0.45400 0.89817 0.89784 0.85221 -0.02313 -0.13406 0.25637 1.17453 0.81387 0.78090 0.34510 0.75281 0.95172 0.78117 0.03350 -0.10440 0.18063 1.17437 0.81401 0.75571 0.55921 0.90242 0.96181 0.75184 0.05338 0.19271 0.20495 1.17446 0.81396 0.77589 0.33951 0.95692 0.70214 0.87812 -0.04832 -0.09165 0.23781 1.17458 0.81378 0.79821 0.25676 0.90488 0.81111 0.74314 0.07230 0.08667 0.17142 1.17414 0.81436 0.72584 0.71750 0.96062 0.84993 0.94517 0.20625 0.13620 0.22407 1.17444 0.81421 0.75128 0.59966 0.65376 0.93970 0.97936 0.03246 0.07764 0.19762 1.17421 0.81437 0.72606 0.68311 0.92075 0.86365 0.93746 0.20047 0.12072 0.23011 1.17457 0.81401 0.78713 0.48700 0.95272 0.87470 0.68228 0.17919 0.06287 0.17474 0.50441 0.18870 0.50126 0.23779 0.50126 0.23783 0.50532 0.25109 0.51284 0.25619 0.51284 0.25620 0.50699 0.27883 0.50855 0.25920 0.50855 0.25920 0.50972 0.30488 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 O C C C C C C C C C H H H H H H H H H H -0.249668 -0.274020 -0.254638 -0.196449 0.062665 0.290173 -0.370408 0.261156 0.167160 -0.754093 -0.220144 -0.670892 -0.189196 0.306887 0.260952 0.260904 0.243596 0.230971 0.230963 0.214187 0.232248 0.232248 0.185399 0.00000 1.02433519e+00 8.15528249e-01 -2.46258256e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6036 2.0729 -0.0006 3.3280 -73.4880 -81.0654 -74.6750 -18.1851 0.0016 0.0004 2.9215 -4.6559 1.7344 -18.1851 0.0016 0.0004 47.1178 40.5027 -0.0677 17.1887 11.6885 -0.0254 -3.1329 2.1941 -0.0293 -0.0092 -2662.4873 -1214.3075 -90.6973 -162.3064 -0.0302 -99.5891 -0.0007 -0.0513 -0.0089 -816.9643 -484.8190 -207.0056 0.0225 -0.0112 19.6231 0 -649.0415545 4.083E-9 1.42E-4 2.1720584,-3.4615692,1.2895109,-13.5201818,0.0012159,0.0002805 C01 [X(C9H10O4)] 1.0243352 0.8155282 -0.0002463 @ 0.000054613 -0.000010965 -0.000008244 -0.000113054 0.000082230 0.000027025 -0.000136168 -0.000112954 0.000037266 0.000069194 0.000278344 -0.000024331 -0.000084486 0.000148777 0.000025633 -0.000041761 0.000072658 0.000007360 -0.000164200 -0.000197200 0.000005778 0.000120184 0.000362867 -0.000019235 0.000543513 0.000024399 -0.000098101 -0.000034807 -0.000296040 0.000001946 0.000003151 0.000013531 0.000003057 0.000064821 0.000179352 0.000000644 -0.000217156 -0.000687195 0.000065645 0.000009635 -0.000027100 -0.000000034 0.000030613 0.000081418 0.000005251 0.000029941 0.000080375 -0.000006543 0.000009728 0.000046900 0.000000489 -0.000016762 -0.000009812 -0.000022132 -0.000013879 -0.000010887 0.000021282 -0.000025671 -0.000028651 -0.000000227 -0.000040630 -0.000051996 0.000052479 -0.000040724 -0.000051829 -0.000052648 -0.000006094 0.000113779 -0.000022359 172.09389999999996 AuxInfo=1/0/N:12,10,11,7,13,6,8,5,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:23OOO1O1C3C3C3C3C3CCCC3HHHHHHHHHH/rB:;;;;s1s5;s5;s1s7;s2s3s5;s6;s2;s11;s4s8;s7;s10;s10;s10;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000298615 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:12,10,11,7,13,6,8,5,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:23OOO1O1C3C3C3C3C3CCCC3HHHHHHHHHH/rB:;;;;s1s5;s5;s1s7;s2s3s5;s6;s2;s11;s4s8;s7;s10;s10;s10;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12247.inp" -scrdir="/scratch/" chk=000298615-Freq.chk nprocshared=4 mem=3GB #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 000298615 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 16 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 15.9949146 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 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 (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| 0.000685 0.000136 0.004611 0.001215 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.336520e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 754.4638536501 150 352 150 48 48 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 0 172.09389999999996 AuxInfo=1/0/N:12,10,11,7,13,6,8,5,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:23OOO1O1C3C3C3C3C3CCCC3HHHHHHHHHH/rB:;;;;s1s5;s5;s1s7;s2s3s5;s6;s2;s11;s4s8;s7;s10;s10;s10;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.613577 0.000000 4.340103 2.339572 0.000000 3.644601 5.820068 6.885805 0.000000 2.277444 2.365455 2.428623 4.475159 0.000000 1.391993 3.704585 2.994119 4.679095 1.406460 0.000000 2.294059 2.870272 3.769358 3.139622 1.438816 2.296136 0.000000 1.432114 4.217877 4.693820 2.402146 2.279310 2.277525 1.391252 0.000000 3.692254 1.395420 1.259552 5.758027 1.471816 2.543789 2.618407 3.715696 0.000000 2.465405 4.621508 3.110749 6.049216 2.661105 1.489913 3.772705 3.678198 3.261476 0.000000 6.025172 1.496695 2.760380 7.267791 3.748476 4.982598 4.366695 5.711391 2.452012 5.645589 0.000000 6.985743 2.424610 4.250016 7.519446 4.777171 6.129194 5.002841 6.394094 3.721802 6.982416 1.524736 0.000000 2.457867 5.492177 6.148293 1.264624 3.726892 3.630650 2.628638 1.456704 5.138803 4.910924 6.985917 7.490978 0.000000 3.346230 2.724650 4.260031 3.134330 2.261315 3.347686 1.086772 2.213883 3.009689 4.799836 4.140093 4.448831 3.061725 0.000000 3.207784 4.655567 2.912381 6.669598 3.019068 2.144670 4.236951 4.309125 3.297821 1.104266 5.516943 6.908322 5.576160 5.192763 0.000000 3.207050 4.656807 2.914273 6.669073 3.019778 2.144713 4.237140 4.308681 3.299386 1.104282 5.518363 6.909498 5.575402 5.193106 1.764510 0.000000 2.525152 5.636608 4.211779 6.151461 3.504844 2.138533 4.373738 3.927428 4.309202 1.101473 6.723055 8.027504 4.926037 5.450811 1.801665 1.801605 0.000000 6.291554 2.120222 2.699110 7.793677 4.061604 5.165399 4.835186 6.117867 2.703962 5.654252 1.105028 2.201153 7.434251 4.723965 5.600195 5.312373 6.738351 0.000000 6.291965 2.120213 2.699408 7.793825 4.061846 5.165796 4.835385 6.118181 2.703968 5.654736 1.105028 2.201153 7.434563 4.724022 5.311471 5.602352 6.738588 1.789591 0.000000 8.005108 3.396842 4.890577 8.621888 5.761362 7.072097 6.084017 7.474290 4.582529 7.806094 2.163448 1.105251 8.592128 5.553617 7.658293 7.659552 8.878569 2.549538 2.549544 0.000000 6.982092 2.679698 4.673959 7.206697 4.874483 6.244554 4.910536 6.275123 4.001986 7.202801 2.178727 1.103135 7.274009 4.252299 7.074013 7.294890 8.208465 3.115080 2.549522 1.790269 0.000000 6.981711 2.679698 4.673784 7.206524 4.874272 6.244216 4.910328 6.274806 4.001976 7.202414 2.178726 1.103135 7.273678 4.252223 7.293356 7.074552 8.208262 2.549525 3.115079 1.790270 1.790158 0.000000 2.570862 6.380724 6.730148 2.082666 4.382852 3.932040 3.522079 2.169440 5.847554 4.978312 7.876282 8.489827 1.116251 4.110315 5.691233 5.690243 4.743561 8.269815 8.270132 9.583378 8.300715 8.300387 0.000000 C9H10O4 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 0 172.09389999999996 AuxInfo=1/0/N:12,10,11,7,13,6,8,5,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:23OOO1O1C3C3C3C3C3CCCC3HHHHHHHHHH/rB:;;;;s1s5;s5;s1s7;s2s3s5;s6;s2;s11;s4s8;s7;s10;s10;s10;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1330768 0.4544527 0.3263691 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= 4851 NPrTT= 25056 LenC2= 4417 LenP2D= 15055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.26D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.760428578601 -648.134056277108 0.626372301493 -648.624662214511 -0.490605937403 -648.915583870603 -0.290921656092 -649.008930879214 -0.093347008612 -649.036848883833 -0.027918004619 -649.040877183211 -0.004028299378 -649.041496788473 -0.000619605262 -649.041571929479 -0.000075141007 -649.041586217509 -0.000014288029 -649.041588860762 -0.000002643253 -649.041553345412 0.000035515350 -649.041553124207 0.000000221205 -649.041553498295 -0.000000374087 -649.041553503007 -0.000000004713 -649.041553529133 -0.000000026126 -649.041553530396 -0.000000001264 -649.041553530411 -0.000000000014 -649.041553530423 -0.000000000012 -649.041553530 19 6.460954723590e+02 -3.026889515863e+03 9.772886363236e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861793. 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= 11325 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= 6.80D-15 1.39D-09 XBig12= 3.25D+02 1.21D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 1.74D+02 2.59D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 7.08D-01 8.62D-02. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 5.03D-04 2.73D-03. 50 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 1.41D-07 4.54D-05. 10 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 1.78D-11 6.17D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 1.48D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 338 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.108 -14.130 136.921 0.007 0.006 59.046 271.886 -54.291 295.405 0.013 0.024 90.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT748.300S 2018-04-18T23:22:05.000+02:00 -18.85968 -18.81469 -18.76936 -18.76655 -10.04418 -10.00564 -9.99573 -9.98090 -9.96502 -9.94687 -9.94191 -9.92079 -9.90235 -1.04939 -1.01524 -0.95471 -0.93819 -0.77396 -0.74658 -0.71232 -0.67048 -0.62725 -0.59001 -0.55640 -0.53856 -0.50091 -0.48572 -0.44744 -0.43586 -0.43532 -0.42353 -0.40589 -0.39497 -0.38516 -0.38157 -0.37327 -0.36427 -0.36306 -0.35851 -0.34447 -0.34290 -0.32865 -0.31153 -0.27746 -0.26502 -0.24004 -0.23176 -0.21331 -0.11138 -0.08756 0.00504 0.04244 0.04738 0.05335 0.07895 0.08170 0.09954 0.10155 0.12010 0.13295 0.13322 0.14783 0.15564 0.16442 0.17028 0.18225 0.18247 0.18601 0.19227 0.20175 0.22259 0.23409 0.24276 0.24901 0.25106 0.26057 0.26433 0.26777 0.28378 0.29102 0.30032 0.30874 0.31541 0.33780 0.34204 0.34494 0.35403 0.36463 0.37494 0.38662 0.42886 0.43203 0.45711 0.45754 0.47601 0.48650 0.49551 0.49701 0.51260 0.55169 0.61464 0.63032 0.67107 0.69514 0.71513 0.72890 0.74253 0.74466 0.78632 0.80462 0.82499 0.82589 0.85213 0.86474 0.87256 0.89532 0.91152 0.95572 0.96448 1.00520 1.00595 1.04627 1.06198 1.06451 1.07315 1.08525 1.09932 1.16296 1.18075 1.21364 1.26173 1.26313 1.30386 1.62396 1.66883 1.70228 1.74769 22.27672 22.40372 22.48243 22.53395 22.54590 22.60251 22.61387 22.63357 22.71845 41.47382 41.50806 41.51417 41.54435 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 O C C C C C C C C C H H H H H H H H H H -0.249669 -0.274036 -0.254648 -0.196458 0.062714 0.290128 -0.370366 0.261112 0.167193 -0.754097 -0.220114 -0.670912 -0.189196 0.306881 0.260954 0.260905 0.243596 0.230960 0.230952 0.214192 0.232251 0.232251 0.185407 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.249669 -0.274036 -0.254648 -0.196458 0.062714 0.290128 -0.063485 0.261112 0.167193 0.011357 0.241797 0.007782 -0.003789 0.00000 -9.89353383e-01 8.57725289e-01 2.45886025e-04 1.57107979e+02 -1.41295606e+01 1.36920635e+02 6.57252932e-03 5.51059479e-03 5.90464549e+01 -82.6719 -8.6856 -5.6645 -4.8745 0.0002 0.0006 0.0007 29.6583 72.0902 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 -82.6712 29.3114 72.0849 72.4373 86.7841 125.9838 159.0024 179.2403 207.0982 245.7015 258.7188 290.1741 319.7413 352.1062 364.9254 463.7479 516.6366 610.9337 620.0790 676.1597 740.0944 749.3591 797.8280 798.5058 826.7187 897.8420 918.1869 959.1563 974.2553 1015.5658 1035.2497 1049.6106 1112.1894 1134.5582 1138.8657 1156.1198 1225.2135 1248.1839 1248.8663 1349.8964 1378.2301 1398.1397 1402.2358 1414.7379 1443.7253 1459.4520 1462.7075 1473.3786 1486.1109 1534.9917 1581.0762 1594.7782 1618.7813 2917.1212 2997.5289 2999.8859 3011.2175 3070.3222 3078.2257 3093.9521 3110.3890 3119.6852 3252.5835 1.0172 2.6206 5.4634 4.8408 3.2866 4.1652 5.8203 2.5095 3.5420 1.3337 3.1947 4.8867 4.5114 4.1943 5.1188 6.6180 4.8488 4.3845 6.2425 5.8381 6.2608 5.6985 4.8731 1.1037 3.9787 1.3881 4.4073 2.3167 1.7337 2.2502 1.4848 5.1700 2.2200 1.4631 1.9636 2.8912 4.9415 1.1358 5.3464 1.4730 1.4728 1.3364 1.3358 2.5289 1.0434 1.1404 1.0402 1.0637 1.0710 10.4350 7.8662 6.4051 11.3558 1.0851 1.0359 1.0369 1.0581 1.1068 1.0963 1.0985 1.1026 1.1006 1.0992 0.0041 0.0013 0.0167 0.0150 0.0146 0.0390 0.0867 0.0475 0.0895 0.0474 0.1260 0.2424 0.2717 0.3064 0.4016 0.8386 0.7625 0.9642 1.4142 1.5726 2.0205 1.8853 1.8276 0.4146 1.6022 0.6593 2.1892 1.2557 0.9695 1.3674 0.9376 3.3558 1.6179 1.1096 1.5006 2.2769 4.3705 1.0425 4.9130 1.5814 1.6483 1.5391 1.5475 2.9822 1.2813 1.4312 1.3112 1.3605 1.3937 14.4863 11.5857 9.5979 17.5325 5.4405 5.4839 5.4981 5.6526 6.1473 6.1206 6.1953 6.2849 6.3112 6.8512 0.2859 0.8767 3.9987 2.0622 0.3566 4.0010 4.9361 0.0000 3.7559 0.1656 21.1872 3.1348 4.6594 9.5357 8.5883 8.0036 8.3980 0.6290 1.0619 34.0378 15.5555 14.7984 10.8407 3.0667 0.3528 17.9066 5.7952 40.8326 4.6605 3.3777 7.6463 322.1417 3.4396 5.9257 171.8186 20.9251 235.8051 0.0187 2.0091 6.5880 27.1601 47.7931 6.1301 13.2483 18.4064 12.8924 12.6947 5.6487 14.5974 224.9456 143.3006 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