Gaussian 09 GINC-KIMIK2132 CBGUSER 000080476 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:6,3,11,10,9,8,4,7,5,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s1;s3;s2s5;s5;s7;s8;s9s10;s3;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30094.inp" -scrdir="/scratch/" chk=000080476.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 000080476 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 12 12 12 12 12 12 12 12 12 1 1 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 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 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 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 4 5 7 23 4 6 12 13 14 15 7 8 16 17 18 9 10 19 11 20 11 21 22 1.4263 1.3621 1.3622 0.973 1.5211 1.5181 1.0967 1.0965 1.0977 1.096 1.3948 1.3949 1.0947 1.0944 1.0946 1.3948 1.3948 1.0865 1.3949 1.0866 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 4 4 4 6 6 12 1 1 1 3 3 14 1 1 7 3 3 3 16 16 17 2 2 5 5 5 10 7 7 11 8 8 11 9 9 10 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 23 6 12 13 12 13 13 3 14 15 14 15 15 7 8 8 16 17 18 17 18 18 5 9 9 10 19 19 11 20 20 11 21 21 10 22 22 117.0381 108.3064 111.8411 109.5748 109.6086 109.802 109.8943 105.9481 108.861 110.7089 108.794 109.5821 110.2169 108.6699 120.5277 119.4758 119.9965 111.012 110.2799 110.9903 108.0617 108.3172 108.0726 120.5588 119.4365 120.0047 119.9989 120.841 119.1579 119.9998 120.3717 119.6286 120.0063 120.0072 119.9865 119.9939 120.0081 119.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 5 5 5 4 4 23 23 6 6 6 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 1 1 8 8 1 1 7 7 2 2 5 5 5 5 19 19 7 7 20 20 8 8 21 21 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 5 5 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 14 15 7 8 5 9 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 2 9 2 9 10 19 10 19 11 20 11 20 11 21 11 21 10 22 10 22 9 22 9 22 150.8488 30.3323 -89.0185 -120.0015 59.9901 0.2291 -179.8145 -179.384 -58.1758 61.3672 -57.3869 63.8213 -176.6357 58.4782 179.6864 -60.7706 60.3645 -179.8994 -60.1637 -61.5022 58.2339 177.9696 -177.6615 -57.9253 61.8103 -0.0276 -179.9837 179.981 0.0248 179.9836 0.525 -0.0248 -179.4834 -179.971 0.0218 -0.0144 179.9785 0.0144 -179.877 179.482 -0.4093 0.0039 179.965 -179.989 -0.0279 -0.0039 -179.965 179.8875 -0.0736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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= 4095 NPrTT= 20770 LenC2= 3867 LenP2D= 13492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.24D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00374 0.00516 0.01569 0.02110 0.02144 0.02155 0.02157 0.02157 0.02160 0.02163 0.02185 0.02248 0.02606 0.03728 0.04958 0.05430 0.05498 0.05564 0.05648 0.08235 0.11204 0.12062 0.13776 0.15311 0.15966 0.15975 0.16000 0.16053 0.16088 0.16115 0.17358 0.20616 0.21740 0.21994 0.22628 0.23700 0.24713 0.25639 0.29577 0.30972 0.31649 0.33912 0.34066 0.34127 0.34156 0.34271 0.34301 0.34721 0.35230 0.35259 0.35375 0.35970 0.36694 0.42362 0.42616 0.44907 0.46306 0.46700 0.49233 0.51163 0.53107 0.53166 RFO step: Lambda=-9.40796254D-08. 1 2 3 0.00112868 0.00000124 0.00000000 0.00000092 0.00000024 0.00000024 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 D45 D46 D47 D48 D49 2.78419 2.66942 2.64543 1.87935 2.89210 2.91927 2.09011 2.09031 2.09760 2.09773 2.69323 2.66145 2.09033 2.08631 2.09014 2.65680 2.67919 2.06788 2.67576 2.06750 2.66880 2.06920 2.06925 2.05932 1.88656 1.94522 1.90194 1.90006 1.92330 1.92268 1.86883 1.87791 1.90677 1.90615 1.93849 1.93776 1.89637 1.97247 2.20748 2.10323 1.94428 1.93190 1.94322 1.87930 1.88278 1.87963 2.08995 2.09826 2.09497 2.08085 2.10951 2.09282 2.08654 2.07255 2.12409 2.09933 2.08488 2.09897 2.10144 2.08497 2.09677 -3.13398 1.04300 -1.02901 3.13043 -0.01071 -0.00017 3.14000 3.12804 -1.06903 1.04311 -1.02886 1.05726 -3.11379 1.00380 3.08992 -1.08113 1.04780 3.13827 -1.05473 -1.06607 1.02440 3.11458 -3.12431 -1.03384 1.05634 -0.00059 -3.14076 3.14058 0.00042 3.14072 -0.00133 -0.00039 3.14074 -3.14031 0.00070 -0.00015 3.14087 0.00011 -3.14159 -3.14103 0.00046 -0.00014 3.14143 -3.14113 0.00043 0.00016 -3.14141 -3.14133 0.00029 0.00003 0.00006 0.00001 -0.00007 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00006 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00007 0.00005 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00006 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00011 0.00002 -0.00004 -0.00010 0.00006 -0.00003 -0.00002 -0.00002 0.00000 -0.00005 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00009 -0.00013 -0.00001 -0.00006 0.00001 -0.00001 0.00005 0.00001 -0.00009 0.00003 0.00004 -0.00012 0.00005 0.00009 -0.00009 0.00009 0.00000 0.00000 0.00002 0.00004 -0.00001 0.00000 -0.00004 0.00004 -0.00005 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00005 -0.00007 0.00001 0.00003 -0.00004 0.00041 0.00059 0.00044 -0.00001 0.00018 -0.00024 -0.00013 0.00053 0.00045 0.00051 0.00047 0.00039 0.00046 0.00046 0.00038 0.00045 0.00030 0.00029 0.00028 0.00038 0.00038 0.00036 0.00034 0.00033 0.00032 0.00021 0.00010 0.00003 -0.00009 -0.00016 -0.00002 0.00005 0.00018 -0.00016 -0.00004 -0.00005 0.00007 0.00011 0.00009 -0.00001 -0.00004 0.00022 0.00002 0.00009 -0.00011 -0.00025 -0.00005 -0.00022 -0.00002 0.00011 0.00018 0.00007 -0.00007 0.00006 -0.00003 0.00000 -0.00003 -0.00002 -0.00008 -0.00005 -0.00009 -0.00001 0.00001 0.00002 -0.00001 0.00007 -0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00023 0.00034 0.00014 -0.00016 0.00025 -0.00020 -0.00003 0.00000 -0.00020 -0.00023 -0.00007 0.00010 0.00022 0.00016 -0.00017 0.00003 0.00014 -0.00009 -0.00005 0.00011 0.00005 0.00005 -0.00006 0.00006 -0.00005 -0.00002 -0.00015 0.00024 -0.00009 -0.00003 0.00003 0.00000 0.00009 -0.00001 -0.00008 -0.00003 0.00008 -0.00005 0.00030 0.00043 0.00040 -0.00133 -0.00144 -0.00061 -0.00059 0.00181 0.00147 0.00189 0.00154 0.00120 0.00162 0.00159 0.00125 0.00167 0.00113 0.00110 0.00106 0.00138 0.00134 0.00130 0.00152 0.00148 0.00145 0.00014 0.00012 0.00024 0.00022 -0.00001 -0.00010 -0.00012 -0.00021 -0.00004 -0.00004 -0.00002 -0.00002 -0.00017 -0.00008 -0.00008 0.00001 -0.00027 0.00013 -0.00027 0.00013 0.00037 -0.00003 0.00028 -0.00012 0.00009 0.00029 0.00010 -0.00011 -0.00004 0.00003 -0.00003 -0.00005 -0.00004 -0.00008 -0.00009 -0.00006 -0.00003 0.00000 0.00001 -0.00002 0.00005 -0.00007 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00014 0.00020 0.00013 -0.00022 0.00026 -0.00021 0.00002 0.00001 -0.00028 -0.00020 -0.00003 -0.00002 0.00026 0.00026 -0.00027 0.00013 0.00014 -0.00009 -0.00004 0.00015 0.00003 0.00004 -0.00010 0.00010 -0.00010 0.00000 -0.00018 0.00028 -0.00010 -0.00004 0.00003 0.00001 0.00010 0.00004 -0.00015 -0.00002 0.00011 -0.00009 0.00071 0.00102 0.00084 -0.00134 -0.00125 -0.00085 -0.00072 0.00234 0.00191 0.00240 0.00201 0.00159 0.00208 0.00205 0.00163 0.00212 0.00143 0.00139 0.00134 0.00176 0.00172 0.00167 0.00186 0.00182 0.00176 0.00035 0.00022 0.00027 0.00014 -0.00016 -0.00012 -0.00007 -0.00003 -0.00020 -0.00008 -0.00007 0.00005 -0.00005 0.00000 -0.00009 -0.00004 -0.00005 0.00015 -0.00018 0.00002 0.00012 -0.00008 0.00006 -0.00014 2.78428 2.66970 2.64553 1.87924 2.89206 2.91930 2.09008 2.09026 2.09756 2.09764 2.69314 2.66140 2.09029 2.08630 2.09015 2.65678 2.67924 2.06781 2.67578 2.06748 2.66877 2.06920 2.06924 2.05918 1.88676 1.94535 1.90173 1.90032 1.92309 1.92270 1.86884 1.87762 1.90657 1.90612 1.93847 1.93803 1.89663 1.97220 2.20761 2.10338 1.94420 1.93186 1.94337 1.87933 1.88283 1.87953 2.09005 2.09816 2.09497 2.08067 2.10979 2.09272 2.08650 2.07259 2.12410 2.09944 2.08492 2.09883 2.10142 2.08508 2.09668 -3.13327 1.04402 -1.02817 3.12910 -0.01196 -0.00102 3.13927 3.13038 -1.06712 1.04551 -1.02684 1.05884 -3.11172 1.00586 3.09154 -1.07902 1.04923 3.13966 -1.05340 -1.06431 1.02612 3.11625 -3.12245 -1.03202 1.05810 -0.00024 -3.14054 3.14085 0.00055 3.14056 -0.00145 -0.00047 3.14071 -3.14051 0.00062 -0.00022 3.14092 0.00005 -3.14158 -3.14113 0.00042 -0.00019 3.14157 -3.14131 0.00045 0.00028 -3.14149 -3.14127 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000020 0.004990 0.001129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.843018e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 4 5 7 23 4 6 12 13 14 15 7 8 16 17 18 9 10 19 11 20 11 21 22 1.4733 1.4126 1.3999 0.9945 1.5304 1.5448 1.106 1.1061 1.11 1.1101 1.4252 1.4084 1.1062 1.104 1.1061 1.4059 1.4178 1.0943 1.416 1.0941 1.4123 1.095 1.095 -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 = 0.0|-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 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 4 7 4 4 4 6 6 12 1 1 1 3 3 14 1 1 7 3 3 3 16 16 17 2 2 5 5 5 10 7 7 11 8 8 11 9 9 10 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 23 6 12 13 12 13 13 3 14 15 14 15 15 7 8 8 16 17 18 17 18 18 5 9 9 10 19 19 11 20 20 11 21 21 10 22 22 117.9903 108.0917 111.4528 108.9733 108.8655 110.1968 110.1613 107.0761 107.5961 109.2496 109.2143 111.0674 111.0257 108.6542 113.0142 126.4793 120.5064 111.3993 110.6896 111.3382 107.676 107.8755 107.6949 119.7454 120.2215 120.0331 119.224 120.8663 119.9097 119.5498 118.7486 121.7016 120.2829 119.4547 120.2624 120.4038 119.4601 120.1361 -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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 5 5 5 4 4 23 23 6 6 6 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 1 1 8 8 1 1 7 7 2 2 5 5 5 5 19 19 7 7 20 20 8 8 21 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 4 4 5 5 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 14 15 7 8 5 9 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 2 9 2 9 10 19 10 19 11 20 11 20 11 21 11 21 10 22 10 22 9 22 9 -179.564 59.7593 -58.958 179.3607 -0.6136 -0.0097 179.9085 179.2237 -61.2508 59.7657 -58.9492 60.5763 -178.4072 57.5138 177.0392 -61.9443 60.0346 179.8097 -60.4317 -61.0813 58.6938 178.4524 -179.0098 -59.2347 60.5239 -0.0338 -179.9522 179.9422 0.0238 179.9501 -0.0761 -0.0225 179.9513 -179.9264 0.0403 -0.0085 179.9583 0.0062 -179.9996 -179.9679 0.0263 -0.0078 179.9905 -179.9736 0.0247 0.009 -179.9893 -179.9851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:6,3,11,10,9,8,4,7,5,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s1;s3;s2s5;s5;s7;s8;s9s10;s3;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779267 0.000000 2.398027 4.349127 0.000000 1.426253 3.825167 1.521081 0.000000 1.362068 2.394412 3.609859 2.378155 0.000000 3.754712 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0.19636 0.31801 -0.17542 0.17904 0.11795 -0.09765 0.12005 0.26689 0.10417 -0.30769 -0.39333 0.39609 0.24283 -0.08019 0.12233 -0.26458 0.04468 -0.10146 -0.21613 -0.44790 -0.12741 0.02920 0.08399 0.06955 -0.06563 -0.54556 0.24846 0.29115 0.77495 -1.20369 0.82130 0.02130 -0.47238 -0.49729 -0.39569 -0.86849 0.14319 -1.05852 -0.06836 -0.00160 0.28786 0.49902 0.05558 0.88150 0.21613 0.32520 -0.20498 0.48248 0.22075 -0.12960 0.38615 -0.15682 -0.01711 0.01192 -0.03411 -0.01870 -0.00055 -0.01170 0.03875 -0.04907 -0.01287 -0.00855 0.00366 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 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 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|22 H 1S|2S|23 H 1S|2S 1.13214 0.85959 0.92774 0.89518 0.98868 1.28737 1.21799 0.14592 0.43868 0.40604 1.13223 0.85950 0.94669 0.88211 1.08786 1.10562 1.29311 0.26597 0.34145 0.49685 1.17424 0.81423 0.72785 0.59113 0.86370 0.89840 0.92343 0.06418 0.15575 0.17935 1.17438 0.81416 0.74977 0.59095 0.81158 0.90444 0.89259 0.02577 0.13298 0.15114 1.17426 0.81401 0.76535 0.25554 0.78774 0.95963 0.85829 0.00710 -0.01395 0.18891 1.17420 0.81438 0.72572 0.67065 0.89853 0.91900 0.91126 0.17409 0.20260 0.18629 1.17435 0.81395 0.77536 0.27624 0.94253 0.79639 0.84286 0.01052 0.05681 0.17237 1.17432 0.81408 0.75195 0.50844 0.92296 0.92317 0.80031 0.07566 0.11226 0.24743 1.17431 0.81411 0.75073 0.51589 0.89741 0.94443 0.80704 0.09621 0.09244 0.23813 1.17435 0.81416 0.75135 0.51164 0.90342 0.93878 0.79315 0.01516 0.12044 0.22474 1.17437 0.81416 0.75495 0.50884 0.92848 0.91457 0.78363 0.15041 -0.04391 0.22991 0.51711 0.27751 0.51620 0.26079 0.51848 0.27875 0.52201 0.27353 0.51467 0.27275 0.51439 0.25642 0.51461 0.27238 0.51806 0.24494 0.51486 0.23143 0.52042 0.24987 0.52015 0.24639 0.48546 0.14930 2.1797 1.6343 0.8103 2.8423 -57.4052 -65.2555 -69.4745 -2.4254 -1.1236 -0.2732 6.6399 -1.2105 -5.4294 -2.4254 -1.1236 -0.2732 -30.9544 12.5478 -5.0838 -3.4265 -1.4800 6.6335 -4.9917 -3.7302 -6.4484 -0.0891 -2200.7465 -555.2610 -160.7710 -15.7011 -58.6412 -36.5340 -1.5553 -4.2157 0.9098 -458.1379 -429.2348 -122.7864 -6.1980 -11.8132 3.4353 0 0 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:6,3,11,10,9,8,4,7,5,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s1;s3;s2s5;s5;s7;s8;s9s10;s3;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.673363 0.000000 2.424089 4.788276 0.000000 1.473328 4.145196 1.530431 0.000000 1.412594 2.443495 3.752046 2.473790 0.000000 3.812265 6.307170 1.544813 2.541265 5.003743 0.000000 2.366598 1.399902 4.776983 3.729414 1.425196 6.174879 0.000000 2.518843 3.732950 4.448028 2.946243 1.408381 5.397966 2.460202 0.000000 3.677681 2.432622 6.101374 4.920341 2.452247 7.433801 1.405920 2.843806 0.000000 3.778589 4.223920 5.853553 4.361688 2.437893 6.810232 2.824065 1.417764 2.454280 0.000000 4.223005 3.721593 6.550643 5.169719 2.817552 7.703034 2.438257 2.454368 1.415953 1.412268 0.000000 2.646737 4.667999 1.106038 2.160147 3.993509 2.188506 4.841248 4.840342 6.194888 6.199759 6.770819 0.000000 2.633262 4.637253 1.106144 2.158831 3.978223 2.188131 4.816926 4.832754 6.170562 6.188447 6.752081 1.779151 0.000000 2.116868 4.653219 2.189894 1.110003 2.756563 2.815974 4.072296 2.889936 5.124933 4.251790 5.192775 2.518363 3.092718 0.000000 2.116468 4.642300 2.189417 1.110069 2.750325 2.803406 4.061752 2.886080 5.112555 4.244299 5.181609 3.093656 2.525187 1.803497 0.000000 4.160842 6.719143 2.203858 2.813349 5.216011 1.106154 6.458954 5.432631 7.646378 6.809980 7.793611 2.556248 3.115236 2.634405 3.171967 0.000000 4.612866 6.922495 2.193275 3.501570 5.902774 1.104027 6.970011 6.421922 8.286300 7.839167 8.663226 2.529288 2.532227 3.823878 3.816133 1.784394 0.000000 4.153577 6.697441 2.203013 2.815513 5.207001 1.106054 6.442202 5.430651 7.628891 6.804595 7.781049 3.114769 2.551243 3.194943 2.622841 1.788301 1.784528 0.000000 2.816485 4.622717 4.177516 2.656702 2.182274 4.844396 3.456939 1.094276 3.938060 2.180524 3.443735 4.697024 4.698749 2.408908 2.413056 4.769287 5.923648 4.777168 0.000000 4.523723 2.648630 6.930218 5.861137 3.436260 8.330028 2.157135 3.937655 1.094072 3.455153 2.197741 6.942255 6.914120 6.111604 6.097812 8.585316 9.123266 8.564115 5.031931 0.000000 4.683684 5.318888 6.557434 5.030383 3.428307 7.340216 3.919036 2.176183 3.447019 1.094971 2.179932 6.967829 6.960448 4.791010 4.785324 7.244478 8.411006 7.243280 2.501850 4.364695 0.000000 5.317239 4.603513 7.642103 6.246636 3.912552 8.772348 3.427562 3.446829 2.174637 2.178605 1.095000 7.857935 7.838480 6.227276 6.215352 8.835256 9.744990 8.821886 4.348063 2.529525 2.513842 0.000000 2.107980 0.994508 3.927864 3.511601 2.433432 5.467509 1.952804 3.836705 3.241192 4.624532 4.391022 3.766023 3.735181 4.120215 4.111426 5.937505 6.011518 5.916929 4.550173 3.609307 5.700220 5.362202 0.000000 2.3528917 0.5586820 0.4554353 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4095 NPrTT= 20770 LenC2= 3839 LenP2D= 13351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.88D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.703425861885 -499.769647484444 -0.066221622559 -499.909208366968 -0.139560882524 -499.920968396002 -0.011760029033 -499.929761025196 -0.008792629194 -499.930311787550 -0.000550762355 -499.930325879316 -0.000014091766 -499.930328991063 -0.000003111747 -499.930356179545 -0.000027188482 -499.930356225161 -0.000000045616 -499.930356313899 -0.000000088738 -499.930356339578 -0.000000025680 -499.930356342725 -0.000000003146 -499.930356342859 -0.000000000135 -499.930356342866 -0.000000000007 -499.930356343 15 4.982337332002e+02 -2.361305395840e+03 7.656334797732e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 4160749568 MDV= 4119764694 LenX= 4119764694 LenY= 4119746297 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.57561051e-01 6.42978258e-01 3.18796848e-01 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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.013869653 -0.036437257 -0.022280211 -0.003417413 -0.026809827 0.004622088 -0.001524611 -0.003105011 -0.005203909 0.020435776 0.007342055 0.008408846 -0.018320492 0.028620056 0.002424565 0.004166131 0.001085414 0.001881251 -0.008680916 0.001227346 0.001030112 -0.004297429 0.009406475 0.000499421 -0.011171001 -0.005684246 0.003300997 -0.003933628 0.013741882 0.000225022 -0.008772512 -0.000438888 0.002886463 -0.003071807 -0.006069032 0.002898001 0.000424471 0.000257567 -0.006863167 -0.003672799 0.001722058 0.007109163 0.002961933 0.008895104 -0.000981650 -0.000419611 0.001262355 0.007385887 0.006032702 -0.002314351 0.000509992 0.002697432 0.006913334 -0.001242761 0.005630583 0.002902427 -0.002336904 0.000139205 -0.006465061 0.000664214 -0.002087639 0.005988196 -0.000081366 -0.005816380 0.000026186 0.001921355 0.018828351 -0.002066782 -0.006777410 0.036437257 0.009447283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -499.946123331079 -499.946149329328 -0.000025998249 -499.946149321458 0.000000007870 -499.946149399820 -0.000000078361 -499.946149413415 -0.000000013595 -499.946149414405 -0.000000000990 -499.946149414454 -0.000000000050 -499.946149414458 -0.000000000004 -499.946149414 8 4.974407303369e+02 -2.335208089638e+03 7.531203905235e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 4160749568 MDV= 4119764694 LenX= 4119764694 LenY= 4119746297 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= 9045 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 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 -18.800315 -18.780472 -9.962072 -9.961847 -9.959537 -9.908733 -9.907319 -9.900301 -9.899584 -9.898907 -9.898620 -0.980664 -0.952526 -0.770474 -0.727109 -0.674018 -0.668464 -0.625771 -0.560779 -0.545642 -0.532585 -0.493509 -0.467680 -0.443968 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41.531256 41.556752 29.116601 29.116993 15.959221 15.955942 15.955642 15.957731 15.955166 15.956175 15.956347 15.955234 15.957856 2.457491 2.657640 1.578780 1.458152 1.676974 1.724854 1.603113 1.438431 1.704547 1.422390 1.551915 1.615560 0.977470 1.494518 1.382538 1.156339 1.144205 1.296316 1.184576 1.542229 1.344165 1.765127 1.296711 1.218237 1.840900 2.050670 1.635554 1.414600 1.435386 1.808070 1.512518 1.639211 1.955942 1.270728 1.250360 1.449650 1.128744 1.893577 1.459301 1.192153 1.299980 1.488828 1.348069 1.424921 0.884143 1.806099 1.550224 1.793101 1.477662 1.504476 1.104539 1.269802 1.454927 1.028523 1.327650 1.383026 1.681884 1.271667 1.259881 1.250530 1.647058 1.356506 1.701571 1.737106 1.927832 1.335331 2.213916 1.797945 1.553172 2.094870 1.991105 2.262992 1.506666 2.545716 2.314879 1.977082 1.500964 2.490521 2.025663 3.073142 2.197760 2.075549 1.889709 2.595331 2.932716 2.535823 2.827487 2.807185 3.006202 2.933361 2.907642 3.038971 3.066414 2.823727 2.851898 2.812520 2.997049 2.483740 2.699437 2.594007 2.578789 2.632337 3.000847 2.689670 2.560538 2.844026 2.755311 2.697088 2.690683 2.888808 5.095022 5.395878 57.409050 57.407583 57.407096 57.403375 57.401851 57.385856 57.385574 57.395000 57.381957 105.845687 105.841286 4.974407303369D+02 PT832.700S 2017-06-11T23:19:28.000+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 C C C C C C C C C H H H H H H H H H H H H -0.299320 -0.411379 -0.392255 -0.247765 0.203133 -0.676723 0.138646 -0.330573 -0.330682 -0.247177 -0.215418 0.205383 0.223009 0.202768 0.204465 0.212578 0.229186 0.213009 0.236998 0.253711 0.229706 0.233454 0.365243 0.00000 -9.90873 -9.90732 -9.90030 -9.89958 -9.89891 -9.89862 -0.98066 -0.95253 -0.77047 -0.72711 -0.67402 -0.66846 -0.62577 -0.56078 -0.54564 -0.53259 -0.49351 -0.46768 -0.44397 -0.42643 -0.40731 -0.39429 -0.38342 -0.38234 -0.35377 -0.34028 -0.33660 -0.32689 -0.31893 -0.30799 -0.29185 -0.29141 -0.28798 -0.27557 -0.20991 -0.17974 -0.02814 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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 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 -18.80031 -18.78047 -9.96207 -9.96185 -9.95954 -9.90873 -9.90732 -9.90030 -9.89958 -9.89891 -9.89862 -0.98066 -0.95253 -0.77047 -0.72711 -0.67402 -0.66846 -0.62577 -0.56078 -0.54564 -0.53259 -0.49351 -0.46768 -0.44397 -0.42643 -0.40731 -0.39429 -0.38342 -0.38234 -0.35377 -0.34028 -0.33660 -0.32689 -0.31893 -0.30799 -0.29185 -0.29141 -0.28798 -0.27557 -0.20991 -0.17974 -0.02814 -0.01900 0.02559 0.07186 0.08777 0.09597 0.11002 0.11321 0.11478 0.13966 0.14569 0.15032 0.15600 0.16531 0.16605 0.17580 0.17884 0.18590 0.21065 0.21195 0.22997 0.24876 0.25374 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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 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 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|22 H 1S|2S|23 H 1S|2S 1.13229 0.85944 0.93570 0.91274 0.96763 1.15315 1.31833 0.18925 0.38643 0.48028 1.13230 0.85945 0.94794 0.90021 1.07605 1.07560 1.30444 0.27210 0.34306 0.52497 1.17427 0.81425 0.72470 0.61698 0.84415 0.88693 0.93525 0.05185 0.13872 0.20949 1.17444 0.81416 0.74842 0.61234 0.78155 0.83263 0.96104 0.02719 0.10733 0.17995 1.17438 0.81405 0.76900 0.28266 0.75704 0.94077 0.85746 -0.05129 -0.02231 0.21765 1.17425 0.81441 0.72406 0.68587 0.88575 0.89812 0.92052 0.17341 0.18694 0.21205 1.17440 0.81399 0.77036 0.33160 0.94813 0.77035 0.82901 -0.00378 0.04865 0.20026 1.17432 0.81418 0.74793 0.51438 0.93123 0.90154 0.80383 0.06041 0.09435 0.27996 1.17435 0.81415 0.75071 0.52744 0.90557 0.93109 0.79172 0.09268 0.08198 0.25242 1.17439 0.81418 0.75011 0.53369 0.89903 0.93078 0.78115 -0.00494 0.12377 0.25021 1.17440 0.81420 0.75346 0.51936 0.93615 0.89970 0.77186 0.13083 -0.02801 0.24543 0.51207 0.26981 0.51190 0.27031 0.51401 0.28045 0.51391 0.28077 0.51014 0.27840 0.51038 0.26068 0.51017 0.27807 0.51615 0.23964 0.51128 0.23942 0.51595 0.26091 0.51586 0.25772 0.47252 0.15075 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 C C C C C C C C C H H H H H H H H H H H H -0.335232 -0.436123 -0.396596 -0.239041 0.260587 -0.675381 0.117037 -0.322131 -0.322102 -0.252360 -0.217365 0.218120 0.217790 0.205542 0.205316 0.211465 0.228934 0.211753 0.244204 0.249303 0.223133 0.226414 0.376732 0.00000 1.13782324e+00 8.25019309e-01 1.58058583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8921 2.0970 0.4017 3.5948 -56.6120 -66.3407 -69.1890 -2.4955 0.2822 0.6175 7.4353 -2.2935 -5.1418 -2.4955 0.2822 0.6175 -22.4168 20.3089 -18.9885 1.3682 3.7587 -5.7331 3.6261 0.6480 -2.9224 -0.4419 -2380.5620 -602.4722 -110.9736 -53.6204 -36.6214 -87.5764 -38.3014 -39.0855 -42.0272 -516.6239 -466.6389 -122.0268 -8.6079 -22.0162 -8.7918 0 -499.9461494 9.979E-9 3.48E-5 5.5279335,-1.7051457,-3.8227878,-1.8553611,0.2098396,0.4590698 C01 [X(C9H12O2)] 1.1378232 0.8250193 0.1580586 @ 0.000030793 -0.000093183 -0.000002811 0.000083079 0.000021763 0.000036532 -0.000040215 -0.000003365 -0.000021988 0.000059465 0.000099566 -0.000014061 -0.000119122 0.000052890 0.000027207 -0.000000693 -0.000000303 0.000014856 0.000019904 0.000024836 -0.000016567 0.000096100 -0.000017439 0.000017255 0.000045697 -0.000031987 -0.000015550 -0.000035229 -0.000028395 -0.000019018 -0.000011324 0.000035901 0.000009357 -0.000009588 0.000016624 0.000004132 0.000016262 -0.000003077 0.000019801 -0.000002578 -0.000022791 -0.000009747 -0.000010338 -0.000037650 0.000001391 0.000000962 -0.000010552 -0.000008055 -0.000005204 0.000002456 -0.000013582 0.000007618 0.000003132 0.000002254 -0.000052645 0.000007475 -0.000010356 -0.000001601 0.000008517 0.000008189 -0.000007475 -0.000001659 -0.000007980 0.000008409 0.000006574 0.000004069 -0.000072274 -0.000029333 -0.000005326 140.0951 AuxInfo=1/0/N:6,3,11,10,9,8,4,7,5,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s1;s3;s2s5;s5;s7;s8;s9s10;s3;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000080476 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:6,3,11,10,9,8,4,7,5,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s1;s3;s2s5;s5;s7;s8;s9s10;s3;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4883.inp" -scrdir="/scratch/" chk=000080476-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080476 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 12 12 12 12 12 12 12 12 12 1 1 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 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 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| 0.000159 0.000051 0.048949 0.016490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.511706e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 584.7007867255 134 312 134 41 41 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 0 140.0951 AuxInfo=1/0/N:6,3,11,10,9,8,4,7,5,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s1;s3;s2s5;s5;s7;s8;s9s10;s3;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.673363 0.000000 2.424089 4.788276 0.000000 1.473328 4.145196 1.530431 0.000000 1.412595 2.443495 3.752046 2.473790 0.000000 3.812266 6.307170 1.544813 2.541265 5.003744 0.000000 2.366599 1.399902 4.776983 3.729414 1.425197 6.174880 0.000000 2.518844 3.732950 4.448028 2.946243 1.408380 5.397967 2.460202 0.000000 3.677682 2.432622 6.101374 4.920342 2.452248 7.433802 1.405920 2.843806 0.000000 3.778591 4.223920 5.853554 4.361688 2.437894 6.810233 2.824065 1.417765 2.454280 0.000000 4.223005 3.721593 6.550643 5.169719 2.817552 7.703034 2.438257 2.454368 1.415953 1.412268 0.000000 2.646737 4.667999 1.106038 2.160147 3.993509 2.188506 4.841248 4.840341 6.194889 6.199760 6.770819 0.000000 2.633262 4.637253 1.106144 2.158831 3.978223 2.188131 4.816926 4.832754 6.170563 6.188448 6.752081 1.779152 0.000000 2.116868 4.653219 2.189893 1.110002 2.756563 2.815974 4.072296 2.889936 5.124934 4.251791 5.192775 2.518362 3.092718 0.000000 2.116468 4.642299 2.189417 1.110070 2.750325 2.803406 4.061753 2.886080 5.112555 4.244300 5.181609 3.093656 2.525186 1.803497 0.000000 4.160842 6.719144 2.203858 2.813349 5.216011 1.106155 6.458954 5.432631 7.646379 6.809981 7.793611 2.556248 3.115237 2.634405 3.171968 0.000000 4.612865 6.922494 2.193275 3.501570 5.902774 1.104026 6.970011 6.421922 8.286301 7.839167 8.663226 2.529288 2.532227 3.823878 3.816133 1.784394 0.000000 4.153577 6.697441 2.203013 2.815513 5.207001 1.106055 6.442202 5.430651 7.628891 6.804595 7.781049 3.114769 2.551243 3.194942 2.622840 1.788301 1.784529 0.000000 2.816485 4.622716 4.177516 2.656703 2.182273 4.844397 3.456939 1.094276 3.938060 2.180524 3.443734 4.697025 4.698749 2.408909 2.413057 4.769288 5.923648 4.777168 0.000000 4.523723 2.648630 6.930219 5.861138 3.436261 8.330028 2.157135 3.937656 1.094072 3.455153 2.197741 6.942255 6.914121 6.111605 6.097813 8.585317 9.123267 8.564115 5.031931 0.000000 4.683684 5.318888 6.557434 5.030383 3.428307 7.340217 3.919036 2.176183 3.447019 1.094971 2.179933 6.967829 6.960449 4.791010 4.785325 7.244479 8.411006 7.243280 2.501850 4.364695 0.000000 5.317240 4.603513 7.642103 6.246637 3.912553 8.772348 3.427562 3.446830 2.174637 2.178605 1.095000 7.857936 7.838480 6.227277 6.215353 8.835256 9.744990 8.821886 4.348063 2.529525 2.513842 0.000000 2.107980 0.994508 3.927864 3.511601 2.433433 5.467509 1.952804 3.836704 3.241193 4.624533 4.391022 3.766024 3.735181 4.120215 4.111426 5.937505 6.011518 5.916929 4.550174 3.609307 5.700220 5.362202 0.000000 C9H12O2 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 0 140.0951 AuxInfo=1/0/N:6,3,11,10,9,8,4,7,5,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s1;s3;s2s5;s5;s7;s8;s9s10;s3;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.3528918 0.5586819 0.4554352 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= 4095 NPrTT= 20770 LenC2= 3839 LenP2D= 13351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.88D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.734047256547 -499.783810158104 -0.049762901557 -499.916473533271 -0.132663375166 -499.932472356618 -0.015998823347 -499.945206025064 -0.012733668446 -499.946137124580 -0.000931099516 -499.946172080685 -0.000034956105 -499.946177727969 -0.000005647285 -499.946178901338 -0.000001173368 -499.946212687596 -0.000033786258 -499.946212799000 -0.000000111404 -499.946212796790 0.000000002211 -499.946212837468 -0.000000040679 -499.946212841143 -0.000000003675 -499.946212841218 -0.000000000075 -499.946212841226 -0.000000000009 -499.946212841238 -0.000000000011 -499.946212841 17 4.974403990709e+02 -2.335207299413e+03 7.531199007750e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147499. 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= 9045 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= 5.30D-15 1.39D-09 XBig12= 2.24D+02 8.39D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 6.37D+01 1.75D+00. 69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 3.72D-01 7.92D-02. 69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 1.21D-04 1.75D-03. 40 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 2.63D-08 1.92D-05. 4 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 3.93D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 5.30D-15 1.39D-09 XBig12= 5.84D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 322 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.898 5.071 110.152 -0.282 0.063 56.719 231.936 13.863 228.709 -0.837 0.166 87.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT702.400S 2017-06-11T23:22:42.000+02:00 -18.80033 -18.78047 -9.96207 -9.96186 -9.95955 -9.90874 -9.90733 -9.90031 -9.89960 -9.89893 -9.89863 -0.98067 -0.95253 -0.77048 -0.72711 -0.67402 -0.66847 -0.62577 -0.56078 -0.54565 -0.53259 -0.49351 -0.46768 -0.44397 -0.42643 -0.40731 -0.39429 -0.38343 -0.38234 -0.35378 -0.34029 -0.33660 -0.32690 -0.31893 -0.30800 -0.29186 -0.29142 -0.28799 -0.27559 -0.20992 -0.17974 -0.02815 -0.01901 0.02558 0.07185 0.08778 0.09596 0.11001 0.11320 0.11477 0.13965 0.14568 0.15032 0.15600 0.16531 0.16605 0.17580 0.17884 0.18590 0.21065 0.21195 0.22997 0.24874 0.25374 0.26064 0.26767 0.27056 0.28073 0.29402 0.31741 0.31819 0.32312 0.34323 0.35778 0.36440 0.37198 0.37716 0.38777 0.40263 0.40361 0.41301 0.41987 0.43410 0.44503 0.45424 0.46986 0.48929 0.51007 0.54121 0.58045 0.61444 0.62404 0.64239 0.66430 0.70088 0.71394 0.73234 0.83315 0.83597 0.85152 0.89384 0.91166 0.91995 0.95313 0.96699 0.99465 1.00406 1.00720 1.02971 1.06737 1.07352 1.09183 1.10144 1.12706 1.13030 1.17139 1.19901 1.24120 1.28667 1.34829 1.45995 1.73382 1.79552 22.26428 22.48529 22.53113 22.57871 22.58790 22.64102 22.64358 22.66785 22.77437 41.53126 41.55674 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 C C C C C C C C C H H H H H H H H H H H H -0.335234 -0.436120 -0.396851 -0.238874 0.260559 -0.675336 0.117029 -0.322122 -0.322135 -0.252400 -0.217326 0.218174 0.217848 0.205510 0.205288 0.211462 0.228932 0.211751 0.244192 0.249313 0.223181 0.226411 0.376747 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 -0.335234 -0.059373 0.039172 0.171924 0.260559 -0.023192 0.117029 -0.077930 -0.072822 -0.029219 0.009086 0.00000 1.18249074e+00 -7.76061196e-01 1.89207723e-03 1.42897623e+02 5.07085840e+00 1.10151576e+02 -2.81948267e-01 6.32934109e-02 5.67188458e+01 -0.0003 0.0007 0.0007 9.0541 11.9729 19.0693 48.7314 86.3208 94.1907 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 48.6498 86.2090 94.1574 132.3105 187.1341 220.7773 234.2498 279.8339 286.0401 387.0736 443.4481 493.1748 495.3001 543.0591 554.1916 587.7750 708.9642 742.8981 761.0975 772.1138 818.3446 833.7517 896.9306 904.0564 910.3127 959.1763 988.2039 1029.4533 1053.6756 1097.3825 1135.0263 1144.4441 1165.4587 1182.1195 1189.7076 1231.9778 1252.9076 1286.4478 1304.0906 1318.7720 1382.3553 1397.5345 1410.2115 1455.0851 1474.4499 1480.5737 1480.8687 1488.2713 1497.6953 1602.6074 1621.4015 2952.5291 2981.1519 3002.7823 3009.5540 3053.6880 3081.9242 3086.4705 3135.3556 3149.8576 3163.6851 3175.8368 3510.1451 4.2513 1.6065 3.7768 2.5635 4.0265 1.2222 3.8810 4.1011 4.9883 3.6488 2.9933 5.6192 1.1191 5.4030 3.8884 7.4278 4.3650 1.2232 6.2178 1.0840 5.9579 1.3825 1.1610 1.7145 1.3352 1.2878 7.0185 2.0363 2.7838 2.0473 2.2132 1.4441 1.1264 1.6764 1.9906 1.2614 2.5090 1.1026 1.3873 1.4859 1.4201 1.2197 4.6383 2.4238 1.1146 1.1907 1.0411 1.4302 1.5102 7.1405 6.3168 1.0553 1.0363 1.0599 1.1062 1.1021 1.1027 1.0989 1.0850 1.0900 1.0947 1.0996 1.0644 0.0059 0.0070 0.0197 0.0264 0.0831 0.0351 0.1255 0.1892 0.2405 0.3221 0.3468 0.8052 0.1618 0.9388 0.7036 1.5119 1.2927 0.3978 2.1221 0.3807 2.3508 0.5662 0.5503 0.8256 0.6519 0.6980 4.0382 1.2714 1.8210 1.4526 1.6799 1.1144 0.9014 1.3802 1.6600 1.1280 2.3206 1.0751 1.3901 1.5225 1.5988 1.4036 5.4347 3.0236 1.4277 1.5378 1.3452 1.8664 1.9959 10.8053 9.7843 5.4203 5.4262 5.6309 5.9033 6.0553 6.1710 6.1680 6.2845 6.3719 6.4555 6.5346 7.7272 0.2208 0.0247 0.0344 4.0347 0.9339 0.0172 1.6311 2.4789 0.7234 8.4302 12.7728 6.4058 132.1490 2.6087 2.7212 3.5001 0.5820 116.1381 30.6583 1.5288 6.0129 0.6808 0.3167 10.4563 5.4959 0.0727 86.1300 33.7175 5.8117 53.9782 3.2904 0.2366 18.0880 83.1718 180.5569 0.3054 134.7610 0.0021 10.0486 23.1989 12.1668 15.3073 26.6445 16.9664 27.6326 21.6693 13.9395 108.9993 21.8339 25.1146 10.2065 31.3631 35.2953 25.7702 24.5711 1.7094 82.8554 39.9046 0.5241 20.3864 21.6807 9.6269 69.4624 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.27 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.12 0.00 0.00 0.14 0.00 -0.01 -0.26 0.00 0.00 -0.02 0.00 0.00 0.15 0.00 0.00 -0.18 0.00 0.00 -0.01 0.00 0.00 -0.18 -0.13 0.04 0.00 0.14 -0.04 0.00 -0.11 0.02 0.12 0.11 -0.01 0.12 -0.14 0.03 -0.30 0.00 -0.01 -0.38 0.14 -0.04 -0.29 0.00 0.00 0.28 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 0.09 0.00 0.01 -0.01 -0.01 0.00 -0.07 0.00 0.00 0.18 0.00 0.01 -0.06 0.00 0.01 -0.01 -0.01 -0.02 -0.07 0.00 0.00 -0.03 0.01 0.01 0.01 0.00 -0.01 0.01 0.01 0.00 0.04 0.01 -0.01 0.05 0.02 0.25 0.36 0.01 -0.25 0.37 0.06 0.15 -0.17 -0.07 -0.13 -0.17 0.03 0.29 -0.31 0.00 -0.03 0.20 -0.06 -0.35 -0.30 0.01 0.01 0.00 -0.01 -0.01 0.00 0.02 0.00 0.06 0.01 -0.01 0.07 -0.01 0.01 -0.08 -0.01 -0.15 0.00 0.17 -0.06 -0.01 -0.06 0.06 0.03 0.03 -0.10 -0.01 -0.02 -0.11 0.00 0.09 0.27 -0.02 0.05 -0.03 0.00 -0.11 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