Gaussian 09 GINC-KIMIK2125 CBGUSER 000011782 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:9,7,10,6,8,4,3,5,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s4;s6s8;s1s2s5;s6;s7;s7;s7;s8;s9;s9;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4546.inp" -scrdir="/scratch/" chk=000011782.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 000011782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 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 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 11 21 11 4 5 7 6 9 8 11 10 12 13 14 15 10 16 17 18 19 20 1.3604 0.981 1.2338 1.395 1.395 1.4962 1.3949 1.4937 1.3948 1.4569 1.3949 1.0868 1.093 1.0957 1.0949 1.3948 1.0869 1.0949 1.0951 1.096 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 3 3 6 3 3 8 4 4 10 3 3 3 13 13 14 5 5 10 4 4 4 17 17 18 6 6 8 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 21 5 7 7 6 9 9 8 11 11 10 12 12 13 14 15 14 15 15 10 16 16 17 18 19 18 19 19 8 20 20 2 5 5 111.8441 119.9917 119.867 120.1413 119.9992 121.0914 118.9094 120.0083 121.2688 118.7229 119.9945 120.9815 119.024 113.9064 110.9798 110.3092 104.4687 107.128 109.8142 119.9943 121.824 118.1766 110.7217 110.9781 111.4643 109.9943 106.983 106.5421 120.012 119.9734 120.0143 122.2983 112.3721 125.3296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 9 9 3 3 3 6 6 6 3 3 11 11 3 3 8 8 4 4 12 12 5 5 16 16 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 11 11 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 2 5 6 9 6 9 8 11 8 11 13 14 15 13 14 15 10 12 10 12 17 18 19 17 18 19 10 16 10 16 1 2 1 2 8 20 8 20 6 20 6 20 -0.0301 -179.9774 -0.0005 179.9711 179.9917 -0.0367 0.0055 -179.9995 -179.9867 0.0083 15.15 132.71 -105.3509 -164.8578 -47.2978 74.6413 -0.0003 179.9874 -179.9725 0.0153 -66.2843 56.1667 174.7486 113.6876 -123.8615 -5.2795 -0.0098 179.1553 179.9952 -0.8397 149.9432 -30.0023 -30.0619 149.9927 -0.0039 -179.8187 -179.9919 0.1933 0.009 179.8237 -179.1863 0.6284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3594 LenP2D= 12899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.62D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00310 0.00746 0.01610 0.01665 0.01930 0.02131 0.02156 0.02156 0.02160 0.02167 0.02194 0.02209 0.06301 0.06960 0.07143 0.07259 0.07370 0.13912 0.15728 0.15996 0.16001 0.16006 0.16010 0.16028 0.16083 0.16180 0.16271 0.22097 0.23070 0.23900 0.24874 0.25069 0.26143 0.28282 0.32960 0.33404 0.33851 0.34119 0.34185 0.34208 0.34246 0.34946 0.35003 0.35240 0.35482 0.36201 0.40087 0.43028 0.43554 0.45296 0.46534 0.46585 0.50959 0.53298 0.60239 0.88312 RFO step: Lambda=-8.72260625D-07. 1 2 0.00123279 0.00000095 0.00000102 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.66964 1.87953 2.37714 2.70459 2.71386 2.87016 2.67842 2.87539 2.68862 2.81243 2.66802 2.07263 2.07837 2.08669 2.08668 2.65248 2.06407 2.09035 2.08986 2.08443 2.06913 1.87942 2.06276 2.09603 2.12439 2.08908 2.12491 2.06920 2.10975 2.11240 2.06103 2.12335 2.07342 2.08642 1.94891 1.94069 1.94237 1.89759 1.89714 1.83283 2.09932 2.07182 2.11204 1.95350 1.95374 1.92990 1.86864 1.87700 1.87722 2.08211 2.10032 2.10075 2.08753 1.96261 2.23305 -0.00078 3.14105 0.00211 -3.13969 -3.13786 0.00352 -0.00213 3.13933 3.13781 -0.00391 0.00406 2.12696 -2.11947 -3.13586 -1.01295 1.02380 -0.00061 3.14110 3.14119 -0.00029 -1.06205 1.03606 3.12882 2.07934 -2.10575 -0.01298 0.00061 -3.14097 -3.14086 0.00075 3.13907 -0.00227 -0.00265 3.13920 -0.00096 3.14149 3.14052 -0.00022 0.00095 -3.14149 -3.14065 0.00008 0.00002 0.00000 0.00003 -0.00004 0.00015 0.00000 -0.00002 -0.00001 0.00010 0.00008 0.00007 0.00001 0.00014 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00004 0.00001 0.00002 0.00006 -0.00037 0.00031 0.00006 -0.00018 0.00013 -0.00014 0.00026 -0.00011 -0.00006 0.00005 0.00001 -0.00008 0.00008 -0.00001 -0.00003 0.00000 0.00004 0.00007 0.00001 -0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00007 -0.00006 0.00013 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00003 0.00007 0.00000 -0.00004 0.00006 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00001 -0.00014 -0.00011 -0.00002 -0.00013 -0.00010 -0.00010 0.00005 0.00003 -0.00011 -0.00002 0.00000 -0.00005 -0.00005 -0.00001 -0.00010 -0.00001 -0.00002 -0.00006 -0.00002 -0.00005 0.00002 -0.00046 0.00043 0.00008 -0.00017 0.00010 -0.00012 0.00009 0.00003 -0.00003 -0.00001 0.00004 -0.00020 -0.00006 0.00026 0.00000 -0.00008 0.00011 0.00006 -0.00011 0.00005 -0.00009 -0.00004 0.00013 -0.00005 0.00001 0.00004 -0.00001 -0.00008 0.00009 -0.00047 0.00028 0.00018 0.00007 -0.00010 0.00034 0.00045 -0.00051 -0.00041 -0.00032 -0.00090 0.00055 -0.00003 0.00334 0.00314 0.00341 0.00246 0.00226 0.00253 -0.00007 0.00007 -0.00017 -0.00003 -0.00051 -0.00066 -0.00055 -0.00040 -0.00056 -0.00045 0.00002 -0.00013 0.00058 0.00043 -0.00105 -0.00124 -0.00162 -0.00181 -0.00023 0.00015 -0.00037 0.00001 0.00025 -0.00012 0.00041 0.00003 0.00006 -0.00002 0.00009 0.00013 0.00009 0.00011 0.00005 0.00006 0.00009 -0.00013 0.00023 0.00001 0.00018 -0.00001 0.00003 -0.00003 0.00010 -0.00005 0.00007 0.00012 0.00003 -0.00006 0.00015 -0.00020 0.00005 0.00001 -0.00011 0.00010 -0.00020 0.00027 -0.00006 -0.00014 0.00021 -0.00007 -0.00006 0.00051 -0.00033 -0.00030 -0.00014 0.00032 0.00011 0.00020 -0.00031 0.00017 -0.00003 -0.00012 0.00007 -0.00003 -0.00007 0.00007 0.00009 -0.00016 0.00028 -0.00039 0.00011 0.00012 0.00016 -0.00075 -0.00067 -0.00024 -0.00017 0.00085 0.00152 0.00033 0.00100 -0.00197 -0.00203 -0.00151 -0.00144 -0.00150 -0.00099 0.00013 -0.00001 0.00006 -0.00008 0.00263 0.00281 0.00262 0.00270 0.00289 0.00270 -0.00032 -0.00013 -0.00097 -0.00077 0.00105 0.00109 0.00170 0.00174 0.00041 -0.00011 0.00055 0.00003 -0.00031 0.00021 -0.00052 0.00001 0.00032 -0.00003 -0.00006 0.00001 0.00007 -0.00002 -0.00005 -0.00004 0.00014 -0.00010 0.00011 -0.00001 0.00018 -0.00006 -0.00001 -0.00004 0.00000 -0.00006 0.00005 0.00005 0.00001 -0.00011 0.00017 -0.00066 0.00048 0.00008 -0.00028 0.00020 -0.00032 0.00035 -0.00003 -0.00017 0.00021 -0.00004 -0.00027 0.00045 -0.00007 -0.00030 -0.00022 0.00043 0.00017 0.00009 -0.00026 0.00009 -0.00007 0.00002 0.00001 -0.00002 -0.00003 0.00006 0.00001 -0.00007 -0.00019 -0.00010 0.00030 0.00020 0.00006 -0.00041 -0.00023 -0.00075 -0.00057 0.00053 0.00062 0.00088 0.00097 0.00137 0.00111 0.00189 0.00102 0.00076 0.00154 0.00006 0.00006 -0.00011 -0.00012 0.00212 0.00215 0.00207 0.00230 0.00233 0.00225 -0.00030 -0.00026 -0.00038 -0.00034 0.00000 -0.00015 0.00008 -0.00007 0.00018 0.00003 0.00018 0.00003 -0.00006 0.00009 -0.00011 0.00004 2.66996 1.87951 2.37708 2.70460 2.71393 2.87015 2.67837 2.87535 2.68876 2.81233 2.66813 2.07262 2.07855 2.08662 2.08667 2.65244 2.06407 2.09029 2.08991 2.08449 2.06914 1.87931 2.06294 2.09537 2.12488 2.08916 2.12462 2.06940 2.10943 2.11276 2.06100 2.12318 2.07362 2.08638 1.94864 1.94114 1.94230 1.89729 1.89692 1.83326 2.09949 2.07191 2.11178 1.95359 1.95368 1.92992 1.86865 1.87698 1.87719 2.08217 2.10033 2.10068 2.08734 1.96250 2.23335 -0.00059 3.14111 0.00170 -3.13992 -3.13861 0.00295 -0.00160 3.13995 3.13869 -0.00294 0.00543 2.12808 -2.11757 -3.13484 -1.01220 1.02534 -0.00055 3.14116 3.14107 -0.00041 -1.05993 1.03820 3.13089 2.08163 -2.10342 -0.01073 0.00031 -3.14123 -3.14125 0.00041 3.13906 -0.00242 -0.00257 3.13913 -0.00078 3.14152 3.14070 -0.00019 0.00089 -3.14141 -3.14076 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000366 0.000074 0.004935 0.001233 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.748008e-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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 11 21 11 4 5 7 6 9 8 11 10 12 13 14 15 10 16 17 18 19 20 1.4127 0.9946 1.2579 1.4312 1.4361 1.5188 1.4174 1.5216 1.4228 1.4883 1.4119 1.0968 1.0998 1.1042 1.1042 1.4036 1.0923 1.1062 1.1059 1.103 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 5 3 3 6 3 3 8 4 4 10 3 3 3 13 13 14 5 5 10 4 4 4 17 17 18 6 6 8 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 21 5 7 7 6 9 9 8 11 11 10 12 12 13 14 15 14 15 15 10 16 16 17 18 19 18 19 19 8 20 20 2 5 5 107.6829 118.1877 120.0934 121.7189 119.6954 121.7482 118.5564 120.8796 121.0318 118.0886 121.6588 118.7981 119.5431 111.6645 111.1932 111.2898 108.724 108.6983 105.0136 120.2821 118.7066 121.0112 111.9275 111.9412 110.5752 107.065 107.5442 107.557 119.2963 120.3394 120.3643 119.6064 112.4492 127.9444 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 21 21 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 9 9 3 3 3 6 6 6 3 3 11 11 3 3 8 8 4 4 12 12 5 5 16 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 11 11 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 2 5 6 9 6 9 8 11 8 11 13 14 15 13 14 15 10 12 10 12 17 18 19 17 18 19 10 16 10 16 1 2 1 2 8 20 8 20 6 20 6 -0.0447 179.9687 0.1211 -179.891 -179.7862 0.2018 -0.1222 179.8704 179.7835 -0.2239 0.2324 121.866 -121.4364 -179.6715 -58.038 58.6597 -0.0348 179.9716 179.9768 -0.0168 -60.8509 59.3616 179.268 119.1372 -120.6503 -0.7439 0.0347 -179.9644 -179.9581 0.0428 179.8554 -0.1299 -0.1519 179.8629 -0.055 179.9939 179.9386 -0.0125 0.0546 -179.9943 -179.9463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:9,7,10,6,8,4,3,5,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s4;s6s8;s1s2s5;s6;s7;s7;s7;s8;s9;s9;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273079 0.000000 3.589479 2.955351 0.000000 4.713422 4.328264 1.395013 0.000000 2.341396 2.392466 1.394979 2.416102 0.000000 4.913769 5.071665 2.416153 1.394931 2.789776 0.000000 4.153609 2.769501 1.496178 2.502678 2.506104 3.785400 0.000000 2.722392 3.565350 2.416155 2.789905 1.394840 2.416083 3.787643 0.000000 6.055622 5.343748 2.515771 1.493656 3.793028 2.488236 2.911482 4.283384 0.000000 4.091643 4.765413 2.789765 2.416015 2.415797 1.394920 4.285940 1.394763 3.774776 0.000000 1.360432 1.233829 2.485624 3.759481 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0.55666 -0.25600 -0.33192 -0.42413 -0.17791 -0.11301 0.27983 0.15982 -0.03613 0.12477 0.06758 -0.01716 0.01281 0.59208 0.37707 -0.00357 -0.00611 -0.00305 -0.00394 -0.00195 -0.00184 0.00254 -0.00788 -0.00262 -0.02717 0.01171 0.00043 0.00007 -0.00164 0.00061 0.00147 0.00045 0.00072 0.00021 0.00020 0.00022 0.00025 0.00575 0.00556 -0.00792 0.01423 0.00680 -0.03000 0.01548 0.05631 0.07221 0.03375 0.04670 -0.02718 0.03382 0.02227 -0.03931 0.00982 0.00700 0.00540 0.00413 -0.04882 -0.05240 -0.06182 -0.01108 -0.03769 0.00280 0.00357 -0.04178 0.00925 0.00961 -0.03035 0.06477 -0.17001 1.36640 -0.08310 -0.16539 0.18532 0.21179 -0.11677 -0.09350 -0.37737 0.15439 0.61440 0.48064 0.01460 -0.41806 0.22463 0.04916 -0.06710 -0.22622 -0.12474 -0.49288 -0.13014 0.40602 0.28728 -0.28388 -0.29129 0.22738 -0.03866 0.17776 0.16347 -0.17138 -0.33750 0.01917 0.12855 -0.27687 0.04776 -0.18340 -0.14598 0.22478 0.17543 -0.49673 0.14580 0.25010 0.16451 0.10664 -0.12053 0.17249 0.05023 -0.13395 -0.01771 -0.06138 -0.04892 -0.61019 -0.30062 -0.39780 1.47315 0.48068 -0.44014 0.06454 -0.60251 -0.14143 0.23465 0.99093 -0.80019 -0.03165 -0.23395 -0.66386 -0.14026 -0.17524 0.24888 0.37863 -0.00563 0.08740 0.04652 0.06781 0.05429 -0.19710 -0.34498 -0.02769 0.07031 0.03822 0.05599 0.02718 -0.00504 -0.03762 0.00909 0.02109 -0.01235 -0.00913 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13228 0.85945 0.95012 0.87207 1.02871 1.20792 1.24245 0.22356 0.41888 0.47747 1.13248 0.85920 0.97137 0.85851 1.27925 1.07558 1.04149 0.40756 0.25388 0.36064 1.17434 0.81375 0.75684 0.40270 0.93044 0.91818 0.75840 -0.03877 -0.06529 0.18442 1.17434 0.81389 0.75767 0.35830 0.91885 0.92275 0.77042 -0.18288 -0.08605 0.20987 1.17423 0.81385 0.75496 0.39231 0.89884 0.94301 0.82312 -0.05044 -0.14503 0.22490 1.17438 0.81399 0.75717 0.52404 0.94490 0.92829 0.75283 0.21568 0.08860 0.24046 1.17412 0.81426 0.72296 0.72170 0.94689 0.87834 0.93632 0.20827 0.15898 0.25528 1.17435 0.81399 0.75493 0.54104 0.94757 0.93280 0.74962 0.10776 0.10302 0.22658 1.17415 0.81426 0.72418 0.71985 0.90250 0.92283 0.92984 0.21078 0.22189 0.22365 1.17436 0.81411 0.75483 0.50751 0.92408 0.94383 0.76293 -0.05010 0.14991 0.24481 1.17453 0.81377 0.80633 0.21271 0.91758 0.81827 0.75268 0.15402 0.11254 0.15754 0.52104 0.23546 0.51857 0.23992 0.51178 0.25061 0.50896 0.22776 0.51682 0.21845 0.51255 0.25047 0.51275 0.24945 0.51580 0.25261 0.52047 0.24424 0.47792 0.14029 -1.1751 0.8262 -0.6430 1.5738 -54.8430 -62.7148 -67.2806 4.6464 -2.5239 2.7443 6.7698 -1.1020 -5.6678 4.6464 -2.5239 2.7443 36.8275 21.9034 1.3854 -10.2273 21.6488 -10.5894 6.5670 -2.1163 1.4330 4.9476 -1149.7459 -735.0811 -102.6164 25.4799 -44.6900 -19.3094 1.8544 2.9065 -5.1028 -379.1369 -257.6044 -149.6237 11.7737 -2.2148 -1.7500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:9,7,10,6,8,4,3,5,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s4;s6s8;s1s2s5;s6;s7;s7;s7;s8;s9;s9;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309555 0.000000 3.754291 3.011570 0.000000 4.867901 4.434713 1.431207 0.000000 2.411733 2.469755 1.436113 2.460189 0.000000 4.984480 5.189015 2.463144 1.417358 2.811927 0.000000 4.404632 2.800946 1.518826 2.556379 2.581239 3.854752 0.000000 2.698097 3.693843 2.486760 2.842656 1.422755 2.429596 3.886605 0.000000 6.280098 5.482526 2.579799 1.521592 3.875752 2.527053 2.993477 4.363110 0.000000 4.100230 4.907140 2.867686 2.470390 2.451214 1.411854 4.386479 1.403633 3.843196 0.000000 1.412712 1.257928 2.545786 3.837439 1.488275 4.299523 3.001914 2.496625 5.125053 3.793715 0.000000 6.046841 6.271315 3.450628 2.170155 3.908713 1.096790 4.724833 3.422266 2.699289 2.173327 5.396273 0.000000 5.481790 3.876036 2.179403 2.651302 3.495161 4.065027 1.099824 4.666007 2.475846 4.895773 4.088557 4.739891 0.000000 4.321390 2.518259 2.176869 3.299401 2.892401 4.508095 1.104228 4.237843 3.768934 4.896038 2.955871 5.408797 1.791266 0.000000 4.330301 2.521156 2.178076 3.297976 2.897923 4.509398 1.104224 4.244052 3.762769 4.900596 2.962333 5.408963 1.790976 1.752242 0.000000 2.270090 3.929099 3.464799 3.934694 2.170283 3.429076 4.750018 1.092259 5.455347 2.177836 2.671814 4.337139 5.622139 4.980945 4.988448 0.000000 6.596825 5.585238 2.922601 2.189959 4.264426 3.266563 2.984649 4.899301 1.106165 4.505166 5.376690 3.464699 2.299070 3.495747 3.911885 5.971440 0.000000 6.588627 5.567956 2.913046 2.189930 4.257407 3.275450 2.967684 4.899240 1.105905 4.511864 5.364908 3.479393 2.283791 3.899110 3.471600 5.971135 1.778934 0.000000 7.035808 6.469103 3.485545 2.170624 4.630565 2.595505 4.082206 4.832507 1.103035 4.006993 5.989326 2.295840 3.567830 4.838610 4.828370 5.905009 1.782102 1.782039 0.000000 4.717631 5.848221 3.962593 3.459254 3.446268 2.180352 5.481359 2.173212 4.707310 1.094935 4.668964 2.505749 5.968725 5.971781 5.976876 2.519872 5.391823 5.401676 4.671469 0.000000 0.994606 2.340851 4.489097 5.709563 3.257229 5.935130 4.884299 3.688931 7.060290 5.092119 1.959231 7.008860 5.983431 4.668743 4.676998 3.232197 7.312805 7.302056 7.878836 5.705969 0.000000 1.8278832 0.8890562 0.6026159 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3586 LenP2D= 12810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.99D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.510446850704 -498.513767530805 -0.003320680102 -498.663902073772 -0.150134542966 -498.187692128382 0.476209945390 -498.731352309135 -0.543660180753 -498.772116703811 -0.040764394676 -498.773084433014 -0.000967729203 -498.773112706184 -0.000028273169 -498.773121403953 -0.000008697769 -498.773122480140 -0.000001076187 -498.773148166148 -0.000025686008 -498.773148215804 -0.000000049656 -498.773148246650 -0.000000030846 -498.773148309747 -0.000000063097 -498.773148320268 -0.000000010521 -498.773148320430 -0.000000000162 -498.773148320446 -0.000000000016 -498.773148320448 -0.000000000002 -498.773148320 18 4.971113624123e+02 -2.348458582123e+03 7.604599298269e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451962. IVT= 71112 IEndB= 71112 NGot= 4160749568 MDV= 4124421587 LenX= 4124421587 LenY= 4124404246 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.62306963e-01 3.25056027e-01 -2.52971817e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009911484 0.027634082 -0.014076130 0.019386807 -0.030235982 0.011616585 0.001462249 -0.021888528 -0.000757432 -0.016240436 0.000752337 0.000554759 0.002910300 0.012791315 -0.001637440 -0.003312829 0.009365619 0.000307008 -0.002448459 -0.011660956 -0.006359162 -0.001610450 0.020181312 0.001182559 -0.009237805 -0.001420289 0.001574826 -0.000063996 0.010901064 0.001405376 -0.011911979 -0.000111552 0.002926995 -0.006688195 -0.000488375 -0.000132167 -0.008358565 0.000155325 0.000159994 0.008639814 -0.002005012 0.002318898 0.006704029 -0.003523575 0.002330930 0.006511421 -0.000197603 -0.001236565 -0.000779395 -0.007513287 -0.004079357 0.000024518 -0.007859660 0.001341390 -0.004063938 0.003553218 -0.000068954 -0.000942428 0.006270245 0.000631857 0.010107854 -0.004699696 0.001996029 0.030235982 0.008998061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -498.784437122683 -498.785045722338 -0.000608599655 -498.785045808071 -0.000000085733 -498.785045767106 0.000000040965 -498.785050614237 -0.000004847131 -498.785050064749 0.000000549488 -498.785050843334 -0.000000778585 -498.785050845175 -0.000000001841 -498.785050872465 -0.000000027289 -498.785050873343 -0.000000000878 -498.785050873469 -0.000000000126 -498.785050873477 -0.000000000008 -498.785050873 12 4.963157649511e+02 -2.324983934089e+03 7.492111169270e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451962. IVT= 71112 IEndB= 71112 NGot= 4160749568 MDV= 4124421587 LenX= 4124421587 LenY= 4124404246 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.803729 -18.761034 -10.034371 -9.930147 -9.927560 -9.922819 -9.914007 -9.911452 -9.910532 -9.897735 -9.885295 -1.010134 -0.927836 -0.791541 -0.715414 -0.706801 -0.646792 -0.614762 -0.590525 -0.534272 -0.520345 -0.461035 -0.432217 -0.426910 -0.406853 -0.399607 -0.384239 -0.379766 -0.364600 -0.353086 -0.347677 -0.339181 -0.336164 -0.313539 -0.312883 -0.298920 -0.270464 -0.232600 -0.226115 -0.219975 -0.086545 -0.040208 0.004312 0.044264 0.085775 0.096667 0.101146 0.119465 0.127392 0.136332 0.146556 0.149835 0.155587 0.156779 0.176781 0.190749 0.200441 0.204013 0.222480 0.235174 0.241015 0.268710 0.274934 0.277054 0.292548 0.296733 0.309824 0.316255 0.335110 0.341926 0.360385 0.373394 0.377946 0.378140 0.389143 0.401638 0.413651 0.432618 0.434986 0.444305 0.445707 0.466195 0.471689 0.512126 0.543852 0.549308 0.573210 0.607974 0.620319 0.630736 0.661170 0.661778 0.725439 0.740270 0.770798 0.794004 0.823345 0.833844 0.881368 0.903498 0.933165 0.953616 0.962034 1.008910 1.039026 1.042617 1.065498 1.094177 1.122510 1.140030 1.164578 1.187310 1.210743 1.289673 1.311118 1.380054 1.454454 1.620066 1.737121 22.272220 22.496031 22.561312 22.596427 22.629595 22.642802 22.675195 22.707144 22.789422 41.471472 41.555542 29.116255 29.116898 15.956713 15.955644 15.953920 15.955837 15.954829 15.954140 15.955358 15.955795 15.955207 2.496636 2.850799 1.494410 1.542431 1.566330 1.507561 1.491479 1.649378 1.592172 1.604197 1.323539 1.552469 1.346556 2.129195 1.273107 1.428757 1.107670 1.334250 1.058084 1.270148 1.295638 2.017256 1.482396 1.059900 1.500596 2.393658 1.298662 2.466210 1.193800 1.815734 1.429947 1.914094 1.593284 1.152565 1.680847 1.202406 1.047664 1.448173 1.047874 1.151284 2.214374 1.196610 0.962698 1.300228 1.458717 1.087816 1.428034 1.239239 1.297864 1.332294 2.015267 1.403270 1.380401 1.352743 1.409504 1.392234 1.577825 1.914904 1.619231 1.546213 2.163748 2.299241 1.390665 1.413374 2.315526 2.173315 2.245316 1.534654 2.432164 2.044636 1.539507 2.142187 1.996160 1.576061 2.369646 2.496764 2.564277 2.369011 2.895200 2.672735 2.422284 2.673615 2.284346 2.459447 2.614919 2.779282 2.778058 3.110381 2.869158 2.974909 3.024209 2.955329 2.986854 2.508214 2.935624 2.674475 2.728735 2.769778 2.579039 2.911261 2.603014 3.073936 2.711600 2.745346 2.753955 2.932354 4.804177 5.228600 57.412887 57.403549 57.409936 57.406756 57.396034 57.392499 57.391421 57.396816 57.383926 105.852554 105.840823 4.963157649511D+02 PT1050.600S 2017-04-17T01:35:35.000+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 O O C C C C C C C C C H H H H H H H H H H -0.412919 -0.239953 0.164986 0.342836 0.170258 -0.440354 -0.817120 -0.351647 -0.843932 -0.226276 0.080044 0.243500 0.241514 0.237609 0.263273 0.264730 0.236979 0.237798 0.231591 0.235290 0.381791 0.00000 -9.92282 -9.91401 -9.91145 -9.91053 -9.89773 -9.88530 -1.01013 -0.92784 -0.79154 -0.71541 -0.70680 -0.64679 -0.61476 -0.59052 -0.53427 -0.52035 -0.46103 -0.43222 -0.42691 -0.40685 -0.39961 -0.38424 -0.37977 -0.36460 -0.35309 -0.34768 -0.33918 -0.33616 -0.31354 -0.31288 -0.29892 -0.27046 -0.23260 -0.22611 -0.21998 -0.08654 -0.04021 0.00431 0.04426 0.08578 0.09667 0.10115 0.11946 0.12739 0.13633 0.14656 0.14984 0.15559 0.15678 0.17678 0.19075 0.20044 0.20401 0.22248 0.23517 0.24102 0.26871 0.27493 0.27705 0.29255 0.29673 0.30982 0.31626 0.33511 0.34193 0.36039 0.37339 0.37795 0.37814 0.38914 0.40164 0.41365 0.43262 0.43499 0.44430 0.44571 0.46620 0.47169 0.51213 0.54385 0.54931 0.57321 0.60797 0.62032 0.63074 0.66117 0.66178 0.72544 0.74027 0.77080 0.79400 0.82334 0.83384 0.88137 0.90350 0.93317 0.95362 0.96203 1.00891 1.03903 1.04262 1.06550 1.09418 1.12251 1.14003 1.16458 1.18731 1.21074 1.28967 1.31112 1.38005 1.45445 1.62007 1.73712 22.27222 22.49603 22.56131 22.59643 22.62960 22.64280 22.67519 22.70714 22.78942 41.47147 41.55554 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 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 -18.80373 -18.76103 -10.03437 -9.93015 -9.92756 -9.92282 -9.91401 -9.91145 -9.91053 -9.89773 -9.88530 -1.01013 -0.92784 -0.79154 -0.71541 -0.70680 -0.64679 -0.61476 -0.59052 -0.53427 -0.52035 -0.46103 -0.43222 -0.42691 -0.40685 -0.39961 -0.38424 -0.37977 -0.36460 -0.35309 -0.34768 -0.33918 -0.33616 -0.31354 -0.31288 -0.29892 -0.27046 -0.23260 -0.22611 -0.21998 -0.08654 -0.04021 0.00431 0.04426 0.08578 0.09667 0.10115 0.11946 0.12739 0.13633 0.14656 0.14984 0.15559 0.15678 0.17678 0.19075 0.20044 0.20401 0.22248 0.23517 0.24102 0.26871 0.27493 0.27705 0.29255 0.29673 0.30982 0.31626 0.33511 0.34193 0.36039 0.37339 0.37795 0.37814 0.38914 0.40164 0.41365 0.43262 0.43499 0.44430 0.44571 0.46620 0.47169 0.51213 0.54385 0.54931 0.57321 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-0.24331 -0.48191 -0.00711 0.90375 -0.32644 -0.69440 -0.00632 -0.00215 0.53139 -0.08071 0.03232 0.10604 0.15423 0.15612 0.13131 -0.15289 -0.32034 -0.02362 0.07443 0.02153 0.05184 0.01710 0.00927 -0.03268 0.01624 0.01831 -0.01142 -0.00304 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13236 0.85938 0.95216 0.89447 1.00506 1.16658 1.27218 0.23847 0.40392 0.52426 1.13253 0.85915 0.97375 0.86485 1.26776 1.08711 1.02145 0.40866 0.25651 0.38678 1.17444 0.81380 0.75520 0.46466 0.91146 0.90683 0.73712 -0.05894 -0.09145 0.19179 1.17442 0.81396 0.75573 0.40498 0.90085 0.90851 0.76258 -0.18422 -0.08447 0.21699 1.17432 0.81392 0.74898 0.46781 0.87413 0.92722 0.81523 -0.05154 -0.14331 0.24577 1.17443 0.81402 0.75772 0.54018 0.93875 0.91687 0.74369 0.20259 0.08012 0.24603 1.17417 0.81428 0.72224 0.73860 0.94639 0.86215 0.93201 0.21022 0.15591 0.25090 1.17440 0.81400 0.75547 0.56414 0.94900 0.92421 0.73429 0.08004 0.11350 0.22570 1.17419 0.81429 0.72229 0.73530 0.89072 0.91615 0.92426 0.20959 0.22758 0.22317 1.17439 0.81414 0.75363 0.52500 0.91657 0.93853 0.75993 -0.04133 0.13882 0.24636 1.17466 0.81378 0.80521 0.26286 0.89933 0.80991 0.72326 0.14286 0.08401 0.18374 0.51662 0.24983 0.51577 0.24854 0.50475 0.24245 0.50473 0.24228 0.51198 0.20589 0.50801 0.25570 0.50817 0.25575 0.51258 0.25787 0.51557 0.25157 0.47295 0.14560 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.448838 -0.258556 0.195083 0.330660 0.127480 -0.414419 -0.806862 -0.334745 -0.837548 -0.226036 0.100388 0.233544 0.235685 0.252801 0.252994 0.282136 0.236284 0.236084 0.229543 0.232864 0.381455 0.00000 -6.60360015e-01 2.91892949e-01 1.85148601e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6785 0.7419 0.0471 1.8357 -55.9301 -63.0863 -67.2047 4.6127 0.1513 0.1311 6.1436 -1.0126 -5.1310 4.6127 0.1513 0.1311 28.7765 20.4354 7.3858 -14.5229 21.3758 3.0664 7.7254 -2.6148 3.8486 -1.4307 -1221.4936 -777.5259 -84.5463 25.0688 4.3007 -29.7962 -15.1324 5.8384 -16.9557 -403.7212 -268.1014 -154.5819 -7.2830 2.5026 -7.0356 0 -498.7850509 9.431E-9 4.581E-5 4.5675963,-0.752854,-3.8147423,3.4294279,0.1125205,0.0974845 C01 [X(C9H10O2)] -0.66036 0.2918929 0.0185149 @ 0.000019075 0.000003321 0.000028095 0.000092438 0.000004271 0.000023195 0.000004633 0.000051743 -0.000009455 -0.000051155 0.000011344 0.000007686 0.000103523 -0.000070832 0.000003583 -0.000083664 -0.000071996 0.000027636 0.000114894 0.000052517 -0.000015932 -0.000041663 0.000010282 0.000006301 0.000086903 -0.000065396 -0.000056658 0.000062696 0.000055242 -0.000004450 -0.000019791 0.000035318 -0.000077436 -0.000002639 0.000017704 -0.000011064 -0.000129403 -0.000049695 -0.000011228 -0.000067663 -0.000040957 0.000011869 -0.000069985 0.000001295 0.000042923 -0.000021210 0.000041640 0.000007934 0.000021910 -0.000022823 0.000022235 0.000002855 -0.000013899 0.000029162 -0.000029970 0.000017673 -0.000017104 0.000004274 0.000015985 -0.000008710 0.000003944 0.000017262 0.000001419 140.0951 AuxInfo=1/0/N:9,7,10,6,8,4,3,5,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s4;s6s8;s1s2s5;s6;s7;s7;s7;s8;s9;s9;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000011782 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:9,7,10,6,8,4,3,5,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s4;s6s8;s1s2s5;s6;s7;s7;s7;s8;s9;s9;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7872.inp" -scrdir="/scratch/" chk=000011782-Freq.chk nprocshared=8 mem=21GB #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 000011782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 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 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 (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| 0.000192 0.000065 0.030787 0.006883 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.566385e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 580.6720175350 130 304 130 40 40 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 21 21 21 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 0 140.0951 AuxInfo=1/0/N:9,7,10,6,8,4,3,5,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s4;s6s8;s1s2s5;s6;s7;s7;s7;s8;s9;s9;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309554 0.000000 3.754291 3.011571 0.000000 4.867901 4.434713 1.431206 0.000000 2.411732 2.469754 1.436113 2.460190 0.000000 4.984480 5.189015 2.463144 1.417357 2.811928 0.000000 4.404632 2.800947 1.518826 2.556379 2.581240 3.854752 0.000000 2.698097 3.693843 2.486760 2.842656 1.422755 2.429596 3.886606 0.000000 6.280098 5.482526 2.579798 1.521592 3.875752 2.527052 2.993476 4.363109 0.000000 4.100231 4.907139 2.867685 2.470389 2.451214 1.411854 4.386479 1.403633 3.843195 0.000000 1.412712 1.257927 2.545787 3.837440 1.488275 4.299524 3.001915 2.496626 5.125053 3.793716 0.000000 6.046841 6.271314 3.450627 2.170155 3.908713 1.096789 4.724833 3.422266 2.699289 2.173327 5.396273 0.000000 5.481790 3.876037 2.179404 2.651302 3.495162 4.065027 1.099824 4.666007 2.475846 4.895773 4.088557 4.739891 0.000000 4.321390 2.518259 2.176870 3.299401 2.892401 4.508095 1.104228 4.237844 3.768934 4.896038 2.955871 5.408797 1.791267 0.000000 4.330302 2.521157 2.178077 3.297976 2.897923 4.509398 1.104224 4.244053 3.762768 4.900596 2.962333 5.408962 1.790975 1.752243 0.000000 2.270090 3.929098 3.464799 3.934693 2.170282 3.429076 4.750018 1.092259 5.455346 2.177836 2.671815 4.337138 5.622139 4.980944 4.988449 0.000000 6.596825 5.585237 2.922601 2.189959 4.264426 3.266563 2.984648 4.899301 1.106165 4.505166 5.376690 3.464699 2.299070 3.495747 3.911884 5.971440 0.000000 6.588627 5.567956 2.913045 2.189930 4.257407 3.275450 2.967684 4.899240 1.105905 4.511863 5.364908 3.479392 2.283791 3.899111 3.471600 5.971135 1.778934 0.000000 7.035808 6.469103 3.485545 2.170624 4.630565 2.595505 4.082206 4.832507 1.103035 4.006992 5.989326 2.295839 3.567830 4.838610 4.828370 5.905009 1.782102 1.782038 0.000000 4.717631 5.848220 3.962592 3.459254 3.446268 2.180353 5.481360 2.173212 4.707310 1.094936 4.668965 2.505749 5.968725 5.971781 5.976876 2.519871 5.391823 5.401675 4.671469 0.000000 0.994606 2.340851 4.489097 5.709563 3.257229 5.935130 4.884299 3.688931 7.060290 5.092120 1.959231 7.008860 5.983431 4.668743 4.676999 3.232198 7.312805 7.302056 7.878836 5.705969 0.000000 C9H10O2 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 0 140.0951 AuxInfo=1/0/N:9,7,10,6,8,4,3,5,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s4;s6s8;s1s2s5;s6;s7;s7;s7;s8;s9;s9;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8278833 0.8890562 0.6026159 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= 3741 NPrTT= 19176 LenC2= 3586 LenP2D= 12810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.99D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.534752538040 -498.517612397294 0.017140140745 -498.674935460495 -0.157323063201 -498.183016945181 0.491918515314 -498.744959255206 -0.561942310025 -498.783733174244 -0.038773919038 -498.784923963854 -0.001190789610 -498.784998119552 -0.000074155698 -498.785005036622 -0.000006917070 -498.785034381073 -0.000029344451 -498.785034287559 0.000000093514 -498.785034519585 -0.000000232026 -498.785034552426 -0.000000032841 -498.785034576342 -0.000000023916 -498.785034576503 -0.000000000161 -498.785034576516 -0.000000000013 -498.785034576535 -0.000000000019 -498.785034577 17 4.963159078279e+02 -2.324984325898e+03 7.492113659585e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452178. IVT= 71328 IEndB= 71328 NGot= 2818572288 MDV= 2782244091 LenX= 2782244091 LenY= 2782226750 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 2.79D+02 1.18D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 1.10D+02 2.50D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 4.37D-01 1.28D-01. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 2.00D-04 1.89D-03. 40 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 2.99D-08 3.25D-05. 9 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 1.37D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 5.83D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 303 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.013 3.276 120.873 0.011 0.020 50.853 252.174 16.105 256.861 0.032 0.133 78.341 (Enter /mnt/data/applications/G09/g09/l716.exe) PT485.100S 2017-04-17T02:27:59.000+02:00 -18.80373 -18.76104 -10.03437 -9.93014 -9.92755 -9.92281 -9.91399 -9.91144 -9.91052 -9.89774 -9.88530 -1.01013 -0.92784 -0.79153 -0.71541 -0.70680 -0.64679 -0.61476 -0.59052 -0.53427 -0.52034 -0.46103 -0.43221 -0.42691 -0.40685 -0.39961 -0.38424 -0.37976 -0.36460 -0.35308 -0.34767 -0.33918 -0.33616 -0.31354 -0.31287 -0.29891 -0.27046 -0.23260 -0.22612 -0.21997 -0.08654 -0.04020 0.00431 0.04426 0.08579 0.09667 0.10116 0.11946 0.12739 0.13634 0.14655 0.14983 0.15558 0.15679 0.17678 0.19075 0.20045 0.20401 0.22250 0.23519 0.24104 0.26873 0.27494 0.27708 0.29259 0.29674 0.30987 0.31626 0.33512 0.34193 0.36040 0.37340 0.37797 0.37816 0.38913 0.40170 0.41370 0.43269 0.43500 0.44432 0.44569 0.46618 0.47169 0.51214 0.54386 0.54930 0.57322 0.60798 0.62029 0.63073 0.66117 0.66177 0.72543 0.74023 0.77079 0.79401 0.82335 0.83383 0.88137 0.90350 0.93316 0.95362 0.96204 1.00894 1.03903 1.04263 1.06552 1.09420 1.12250 1.14004 1.16455 1.18731 1.21074 1.28969 1.31112 1.38005 1.45446 1.62006 1.73712 22.27223 22.49603 22.56132 22.59644 22.62960 22.64281 22.67520 22.70715 22.78943 41.47147 41.55554 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 O O C C C C C C C C C H H H H H H H H H H -0.448848 -0.258537 0.194898 0.330732 0.127751 -0.414340 -0.806939 -0.334860 -0.837561 -0.226122 0.100352 0.233514 0.235712 0.252826 0.253021 0.282157 0.236286 0.236097 0.229535 0.232875 0.381452 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.067396 -0.258537 0.194898 0.330732 0.127751 -0.180826 -0.065380 -0.052703 -0.135644 0.006753 0.100352 0.00000 6.32749075e-01 3.48226097e-01 1.98003694e-03 1.37012863e+02 3.27615332e+00 1.20873192e+02 1.06756547e-02 1.97181516e-02 5.08532505e+01 -9.9948 -6.4393 -0.0009 -0.0007 -0.0001 4.7270 31.1925 88.5867 134.1737 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 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 31.1638 88.5696 134.1701 193.6457 210.3245 219.4494 263.6521 352.6660 360.1587 382.9093 468.1861 488.1106 508.7416 522.6752 591.3354 595.0802 650.5305 699.4118 741.8946 803.5786 814.6301 846.0329 933.5129 986.9547 994.2770 1003.2841 1027.8139 1053.2223 1082.7971 1096.9003 1174.4050 1191.2702 1213.1575 1261.2628 1309.0490 1365.7993 1399.9893 1405.9783 1437.0147 1443.8528 1457.2191 1470.9531 1485.0571 1490.7015 1588.8862 1599.0790 1634.9571 2979.0476 3002.2859 3056.8824 3072.6057 3085.1511 3119.6217 3123.1618 3152.2238 3186.9355 3528.7941 5.7673 2.6651 1.1822 3.4250 1.1645 5.1628 2.3898 4.8033 3.0552 4.9081 3.1469 4.9164 2.8604 3.9335 5.4919 1.2573 4.3448 4.0129 2.0566 4.9942 1.8211 3.6224 1.3486 2.4436 1.3644 1.4628 1.4559 1.6570 1.8502 1.9841 1.3001 2.7350 2.2160 1.7593 2.7050 5.1430 1.2489 1.2206 2.3048 1.9681 1.0453 1.4810 1.0464 1.1224 6.8961 5.8262 7.7874 1.0376 1.0386 1.0975 1.0954 1.0987 1.0982 1.0886 1.0937 1.0956 1.0641 0.0033 0.0123 0.0125 0.0757 0.0303 0.1465 0.0979 0.3520 0.2335 0.4240 0.4064 0.6901 0.4362 0.6331 1.1315 0.2623 1.0833 1.1566 0.6669 1.9001 0.7120 1.5276 0.6924 1.4024 0.7947 0.8675 0.9061 1.0830 1.2781 1.4065 1.0565 2.2868 1.9215 1.6489 2.7311 5.6525 1.4422 1.4216 2.8042 2.4173 1.3078 1.8880 1.3597 1.4695 10.2574 8.7776 12.2646 5.4252 5.5158 6.0426 6.0931 6.1613 6.2973 6.2562 6.4031 6.5564 7.8068 0.6107 0.2257 0.5464 0.0746 3.5935 1.1608 7.6864 5.5817 1.8256 0.7636 2.3002 3.4341 4.8375 7.5733 30.0830 132.8505 19.1642 15.7728 52.8931 0.9707 20.7742 16.3541 1.7142 148.3622 0.0085 45.7476 12.2532 0.7929 165.5613 20.0670 20.1707 17.8634 5.2472 1.4501 77.7548 8.7796 14.5717 20.5710 19.3295 8.0360 21.5208 44.3134 2.1971 8.9661 29.7595 6.4949 257.0343 26.5535 10.4142 19.1032 7.9878 20.3095 21.9260 16.4245 20.6812 5.3433 42.3172 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.36 0.00 0.00 -0.38 0.00 0.00 0.05 0.00 0.00 0.01 0.00 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