Gaussian 09 GINC-KIMIK2029 CBGUSER 000075384 EM64L-G09RevD.01 10-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 168.10519999999997 0 1 AuxInfo=1/0/N:10,5,11,12,8,9,4,7,6,13,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:23O1OO1C3CC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;s7;s5;s8;s9s11;s2s3s7;s5;s5;s8;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23858.inp" -scrdir="/scratch/" chk=000075384.chk nprocshared=4 mem=7GB #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 000075384 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 4 4 5 5 5 5 7 7 8 8 9 9 10 10 10 11 11 12 6 13 23 13 6 7 8 6 10 14 15 9 13 11 16 12 17 18 19 20 12 21 22 1.2467 1.3601 0.981 1.2339 1.4571 1.395 1.3949 1.5377 1.5207 1.0953 1.0957 1.395 1.4571 1.3949 1.0871 1.3948 1.0868 1.0947 1.0941 1.0947 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 7 6 6 6 10 10 14 1 1 4 4 4 9 4 4 11 7 7 12 5 5 5 18 18 19 8 8 12 9 9 11 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 23 7 8 8 10 14 15 14 15 15 4 5 5 9 13 13 11 16 16 12 17 17 18 19 20 19 20 20 12 21 21 11 22 22 3 7 7 111.8512 121.2976 118.7092 119.9932 113.4612 107.5915 108.6425 109.9312 109.007 108.0633 120.6746 119.4624 119.8629 119.994 121.3031 118.7029 120.0042 120.6866 119.3092 120.0088 121.8157 118.1703 111.0297 110.413 110.8817 108.1998 107.7855 108.4264 120.0057 120.0042 119.9902 119.9942 120.0276 119.978 122.3116 112.374 125.3144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 7 7 8 8 6 6 8 8 6 6 7 7 10 10 14 14 15 15 6 6 6 14 14 14 15 15 15 4 4 13 13 4 4 9 9 4 4 16 16 7 7 17 17 8 8 21 21 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 3 7 1 5 1 5 9 13 9 13 11 16 11 16 1 4 1 4 1 4 18 19 20 18 19 20 18 19 20 12 17 12 17 2 3 2 3 12 21 12 21 11 22 11 22 9 22 9 22 -0.0288 -179.9666 90.0779 -89.9635 -89.965 89.9936 179.9608 -0.0213 0.0043 -179.9778 -179.9661 0.0357 -0.0085 179.9933 -30.7359 149.305 91.0972 -88.8619 -152.1428 27.8981 61.9306 -178.0616 -57.8662 -58.589 61.4188 -178.3858 -176.8668 -56.859 63.3364 0.0046 179.1523 179.9872 -0.8652 149.9126 -30.0231 -30.0697 149.9946 0.0037 -179.9498 -179.9981 0.0484 -0.0094 179.805 -179.1878 0.6266 0.0052 -179.8092 179.9588 0.1443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4590 LenP2D= 15998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.66D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00252 0.00458 0.00888 0.01922 0.01953 0.02131 0.02154 0.02157 0.02157 0.02174 0.02213 0.02242 0.03073 0.03909 0.04142 0.05317 0.05631 0.05766 0.06123 0.09558 0.13043 0.15212 0.15671 0.15963 0.15998 0.16006 0.16034 0.16098 0.16406 0.21858 0.21994 0.22699 0.23128 0.24516 0.24620 0.24904 0.25093 0.26508 0.28873 0.30366 0.32763 0.34115 0.34268 0.34302 0.34486 0.34807 0.35147 0.35239 0.35272 0.35344 0.36389 0.38750 0.42322 0.44266 0.46447 0.46682 0.47451 0.49807 0.51634 0.52363 0.85096 0.89796 RFO step: Lambda=-5.25345603D-08. 1 2 3 0.00140082 0.00000216 0.00000000 0.00000202 0.00000032 0.00000032 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 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 2.38278 2.65207 1.87976 2.37440 2.87554 2.69828 2.67682 2.89053 2.91107 2.10374 2.08439 2.68359 2.80962 2.66812 2.06904 2.66205 2.06578 2.08451 2.08695 2.08466 2.67295 2.06997 2.06905 1.89639 2.17599 2.03513 2.07206 1.97221 1.84204 1.92636 1.92105 1.94266 1.85312 2.08069 2.12984 2.06218 2.09500 2.09117 2.09429 2.11115 2.07111 2.10092 2.10280 2.07107 2.10915 1.92999 1.93403 1.91498 1.89805 1.88686 1.89900 2.09565 2.09032 2.09720 2.08894 2.09480 2.09928 2.11398 1.96933 2.19974 -0.01929 3.10550 2.15949 -1.13390 -0.98642 2.00337 3.10210 -0.11878 -0.03508 3.02722 -3.09860 0.04401 0.03894 -3.10164 -0.58865 2.70926 1.51147 -1.47380 -2.77657 0.52134 0.89932 3.00536 -1.18046 -1.15505 0.95099 3.04836 3.07841 -1.09874 0.99863 0.00582 3.12847 -3.05635 0.06630 3.04250 -0.11688 -0.17835 2.94546 -0.01327 3.13298 3.12729 -0.00964 0.02035 -3.14036 -3.10188 0.02060 -0.01677 -3.13920 3.12014 -0.00229 0.00006 0.00001 -0.00001 0.00002 -0.00006 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00005 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00015 -0.00001 0.00000 -0.00005 -0.00005 0.00000 -0.00024 -0.00014 -0.00006 0.00006 0.00005 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00005 0.00003 0.00000 0.00000 -0.00011 -0.00007 0.00000 0.00007 0.00010 0.00028 -0.00022 0.00023 -0.00022 -0.00015 0.00001 0.00010 -0.00009 -0.00006 0.00008 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00004 -0.00006 0.00041 -0.00019 0.00014 0.00003 -0.00020 -0.00020 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00009 0.00010 0.00009 -0.00004 -0.00018 -0.00001 -0.00032 -0.00014 -0.00007 -0.00006 0.00007 0.00007 0.00000 0.00013 -0.00013 0.00001 0.00059 0.00042 0.00111 0.00094 0.00098 0.00081 0.00235 0.00253 0.00225 0.00177 0.00196 0.00168 0.00195 0.00213 0.00185 -0.00004 0.00004 -0.00006 0.00003 0.00018 0.00004 0.00019 0.00005 0.00016 0.00016 0.00003 0.00002 0.00007 0.00024 -0.00001 0.00015 -0.00013 -0.00030 -0.00013 -0.00030 0.00000 -0.00002 -0.00001 -0.00001 -0.00009 -0.00001 0.00003 0.00013 0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00013 0.00009 -0.00005 -0.00004 0.00002 -0.00016 0.00029 -0.00021 0.00009 -0.00003 0.00018 -0.00019 -0.00003 0.00005 0.00000 -0.00005 0.00001 -0.00009 0.00008 -0.00002 0.00003 -0.00001 0.00002 0.00006 -0.00007 -0.00004 0.00006 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00014 -0.00012 -0.00001 -0.00001 0.00000 0.00053 0.00026 0.00033 0.00006 -0.00040 -0.00047 -0.00019 -0.00027 0.00038 0.00029 0.00019 0.00010 0.00048 0.00072 0.00013 0.00036 0.00013 0.00037 0.00075 0.00075 0.00070 0.00109 0.00109 0.00104 0.00121 0.00121 0.00116 0.00004 -0.00006 0.00012 0.00001 0.00003 0.00005 -0.00004 -0.00002 -0.00004 -0.00005 0.00005 0.00004 0.00011 -0.00002 0.00021 0.00009 -0.00011 0.00002 -0.00010 0.00003 0.00010 0.00013 -0.00002 -0.00001 -0.00014 -0.00005 0.00003 -0.00011 -0.00012 -0.00005 0.00008 0.00003 -0.00005 0.00002 0.00001 0.00000 0.00002 -0.00003 0.00006 0.00006 0.00005 0.00000 0.00001 -0.00024 0.00002 -0.00005 0.00003 0.00011 0.00012 0.00006 0.00002 -0.00013 -0.00019 0.00020 -0.00008 -0.00012 -0.00001 0.00008 -0.00007 -0.00001 -0.00007 0.00008 0.00000 0.00007 -0.00007 0.00043 -0.00013 0.00008 -0.00001 -0.00014 -0.00024 -0.00003 0.00002 0.00001 0.00001 -0.00004 0.00002 0.00013 -0.00021 0.00009 0.00008 -0.00003 0.00034 0.00025 0.00001 -0.00008 -0.00047 -0.00053 -0.00013 -0.00019 0.00038 0.00042 0.00007 0.00011 0.00107 0.00114 0.00124 0.00130 0.00111 0.00118 0.00310 0.00328 0.00295 0.00286 0.00304 0.00272 0.00316 0.00334 0.00302 0.00000 -0.00002 0.00006 0.00004 0.00022 0.00010 0.00015 0.00003 0.00012 0.00011 0.00008 0.00007 0.00018 0.00022 0.00020 0.00024 -0.00024 -0.00028 -0.00023 -0.00027 2.38288 2.65221 1.87974 2.37439 2.87539 2.69823 2.67686 2.89042 2.91095 2.10369 2.08447 2.68362 2.80957 2.66814 2.06904 2.66204 2.06580 2.08448 2.08701 2.08472 2.67300 2.06997 2.06906 1.89614 2.17600 2.03508 2.07209 1.97232 1.84216 1.92643 1.92107 1.94252 1.85294 2.08089 2.12976 2.06205 2.09499 2.09125 2.09422 2.11115 2.07104 2.10099 2.10280 2.07114 2.10908 1.93042 1.93390 1.91506 1.89804 1.88672 1.89876 2.09562 2.09034 2.09721 2.08896 2.09477 2.09930 2.11411 1.96912 2.19982 -0.01921 3.10547 2.15983 -1.13365 -0.98641 2.00329 3.10164 -0.11931 -0.03521 3.02703 -3.09822 0.04443 0.03901 -3.10153 -0.58758 2.71039 1.51271 -1.47250 -2.77546 0.52252 0.90241 3.00863 -1.17751 -1.15219 0.95403 3.05107 3.08157 -1.09539 1.00164 0.00582 3.12845 -3.05628 0.06635 3.04272 -0.11678 -0.17820 2.94549 -0.01315 3.13309 3.12737 -0.00957 0.02053 -3.14014 -3.10168 0.02083 -0.01701 -3.13948 3.11991 -0.00255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000015 0.006207 0.001401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.586744e-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 2 2 3 4 4 4 5 5 5 5 7 7 8 8 9 9 10 10 10 11 11 12 6 13 23 13 6 7 8 6 10 14 15 9 13 11 16 12 17 18 19 20 12 21 22 1.2609 1.4034 0.9947 1.2565 1.5217 1.4279 1.4165 1.5296 1.5405 1.1132 1.103 1.4201 1.4868 1.4119 1.0949 1.4087 1.0932 1.1031 1.1044 1.1032 1.4145 1.0954 1.0949 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 7 6 6 6 10 10 14 1 1 4 4 4 9 4 4 11 7 7 12 5 5 5 18 18 19 8 8 12 9 9 11 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 23 7 8 8 10 14 15 14 15 15 4 5 5 9 13 13 11 16 16 12 17 17 18 19 20 19 20 20 12 21 21 11 22 22 3 7 7 108.6549 124.6749 116.6043 118.7204 112.9993 105.5409 110.3725 110.0683 111.306 106.1761 119.2149 122.0309 118.1541 120.0348 119.815 119.994 120.9602 118.6661 120.3736 120.4816 118.6638 120.8455 110.5803 110.8119 109.7201 108.7505 108.109 108.8045 120.0717 119.7668 120.1609 119.6877 120.0233 120.2799 121.1222 112.8343 126.0356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 23 23 7 7 8 8 6 6 8 8 6 6 7 7 10 10 14 14 15 15 6 6 6 14 14 14 15 15 15 4 4 13 13 4 4 9 9 4 4 16 16 7 7 17 17 8 8 21 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 13 13 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 3 7 1 5 1 5 9 13 9 13 11 16 11 16 1 4 1 4 1 4 18 19 20 18 19 20 18 19 20 12 17 12 17 2 3 2 3 12 21 12 21 11 22 11 22 9 22 9 -1.1054 177.9322 123.7298 -64.9677 -56.5178 114.7846 177.7373 -6.8055 -2.0102 173.447 -177.5366 2.5215 2.2311 -177.7107 -33.7274 155.229 86.6011 -84.4425 -159.0856 29.8708 51.5271 172.1942 -67.6356 -66.1793 54.4878 174.658 176.3798 -62.9531 57.2171 0.3333 179.2479 -175.1157 3.7989 174.3223 -6.6965 -10.2187 168.7625 -0.7602 179.5068 179.1806 -0.5524 1.1661 -179.9291 -177.7246 1.1801 -0.961 -179.8628 178.7709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:10,5,11,12,8,9,4,7,6,13,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:23O1OO1C3CC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;s7;s5;s8;s9s11;s2s3s7;s5;s5;s8;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.801127 0.000000 2.967908 2.273031 0.000000 2.351781 3.589627 2.956120 0.000000 2.409270 4.625317 3.484277 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0.25568 -0.24810 0.02891 0.81216 -0.25731 -0.65950 -0.47497 0.78143 -0.23435 -0.38145 -0.24459 -0.62326 0.32471 -0.15384 -0.37156 -0.01235 -0.29195 0.02388 0.08811 0.00732 0.05854 -0.21295 0.32034 -0.05861 -0.02680 0.04664 0.08317 -0.01506 0.03001 0.01405 0.01502 0.02744 0.02535 0.02104 -0.01231 -0.00818 0.00015 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13255 0.85910 0.98053 0.86927 1.29760 0.93896 1.12777 0.38872 0.33344 0.23997 1.13228 0.85946 0.94985 0.87197 1.22579 1.02234 1.23177 0.44164 0.21787 0.45938 1.13250 0.85916 0.97346 0.86331 1.05200 1.28953 1.04779 0.23487 0.44019 0.33197 1.17427 0.81371 0.76373 0.37515 0.93640 0.93300 0.77616 -0.12145 -0.14091 0.19093 1.17425 0.81418 0.73090 0.61169 0.88421 0.92031 0.88602 0.09075 0.19058 0.16132 1.17459 0.81366 0.79197 0.40745 0.92959 0.66062 0.88592 0.04917 0.18747 0.03448 1.17423 0.81380 0.75465 0.42350 0.92992 0.90711 0.82254 -0.09997 -0.06078 0.21995 1.17434 0.81401 0.75394 0.52976 0.92524 0.94293 0.76994 0.06517 0.17138 0.23641 1.17436 0.81395 0.75649 0.54215 0.92481 0.96192 0.73973 0.05210 0.14301 0.21855 1.17420 0.81436 0.72643 0.67573 0.86380 0.93030 0.93395 0.13727 0.22543 0.19880 1.17440 0.81409 0.75959 0.50998 0.93078 0.94549 0.74214 0.02821 0.09202 0.22814 1.17437 0.81411 0.75598 0.51936 0.94917 0.92054 0.75855 0.15249 -0.04971 0.23646 1.17451 0.81376 0.80497 0.21990 0.85258 0.87155 0.76876 0.14727 0.13919 0.13520 0.51189 0.25191 0.51590 0.25582 0.51807 0.22544 0.51542 0.21257 0.51161 0.24650 0.51497 0.27259 0.51183 0.24506 0.51931 0.23722 0.51925 0.23793 0.47645 0.13585 -2.8410 0.0143 3.4547 4.4729 -71.3930 -61.7458 -82.9290 -1.1587 7.4540 0.6965 0.6296 10.2768 -10.9064 -1.1587 7.4540 0.6965 -46.1929 -31.6293 -4.8930 -10.2250 8.3207 11.2894 -5.2960 -4.6229 5.0883 -2.1310 -1665.8326 -748.0805 -270.8296 -13.1954 -14.3663 -35.6017 -25.4980 -5.4138 1.4442 -452.9996 -367.1563 -225.5712 8.0788 10.9447 -2.0442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:10,5,11,12,8,9,4,7,6,13,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:23O1OO1C3CC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;s7;s5;s8;s9s11;s2s3s7;s5;s5;s8;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.358157 0.000000 3.556784 2.317577 0.000000 2.403822 3.729851 2.947254 0.000000 2.444476 4.648950 2.964060 2.617566 0.000000 1.260913 4.421991 2.804078 1.521670 1.529604 0.000000 3.567137 2.408231 2.446887 1.427869 3.345910 2.612761 0.000000 2.993045 4.854332 4.350086 1.416514 3.624426 2.500508 2.447280 0.000000 4.771435 2.751246 3.689961 2.466842 4.647661 3.895932 1.420093 2.819709 0.000000 2.910936 5.444042 3.371691 3.922394 1.540474 2.560092 4.565793 4.975471 5.950992 0.000000 4.357449 5.030661 5.148434 2.461252 4.847090 3.819064 2.829712 1.411909 2.441071 6.264884 0.000000 5.094058 4.159585 4.885824 2.849450 5.266189 4.367990 2.455731 2.448593 1.408694 6.678047 1.414462 0.000000 3.961690 1.403416 1.256481 2.521981 3.394898 3.036800 1.486786 3.808038 2.517575 4.234390 4.313156 3.811756 0.000000 2.896592 5.476065 4.017921 3.025399 1.113250 2.119311 3.941817 3.657391 5.081372 2.188449 4.859622 5.462119 4.273555 0.000000 3.308375 3.898266 2.579565 2.718165 1.103011 2.175087 2.981461 3.859172 4.207753 2.196467 4.863794 5.005013 2.833023 1.772042 0.000000 2.795140 5.833412 5.020675 2.166392 3.761478 2.653958 3.435216 1.094887 3.914430 4.988471 2.180727 3.443075 4.681605 3.589035 4.256788 0.000000 5.677160 2.355317 3.957371 3.448230 5.393675 4.776113 2.168167 3.912437 1.093165 6.608900 3.438458 2.181412 2.708708 5.908969 4.799590 5.006952 0.000000 2.628713 6.265406 4.100076 4.267238 2.187347 2.760389 5.141259 5.133413 6.519897 1.103078 6.508443 7.104646 4.969733 2.573858 3.108839 4.931963 7.271172 0.000000 3.951872 6.023738 4.114499 4.774816 2.191253 3.511650 5.337671 5.790878 6.674757 1.104365 7.035770 7.416961 4.944185 2.502713 2.569583 5.792884 7.279195 1.794318 0.000000 3.183369 4.968149 2.761929 4.110840 2.176429 2.872297 4.492054 5.333722 5.902822 1.103154 6.559952 6.801153 3.842615 3.098352 2.516146 5.495410 6.433951 1.786112 1.794986 0.000000 5.064070 6.097198 6.223099 3.449022 5.704485 4.674700 3.925037 2.174627 3.435266 7.115990 1.095379 2.181161 5.407885 5.571287 5.803549 2.509372 4.348394 7.264097 7.868679 7.492444 0.000000 6.166511 4.787635 5.833169 3.944340 6.329645 5.462517 3.447096 3.442083 2.174091 7.754396 2.182033 1.094895 4.688992 6.487261 6.011713 4.350498 2.517113 8.196888 8.467074 7.864510 2.516888 0.000000 5.788762 0.994725 2.374844 4.469977 4.990737 4.915590 3.260440 5.693811 3.737394 5.532412 5.975977 5.145774 1.962685 5.906367 4.226000 6.619684 3.309017 6.391346 6.044896 4.898339 7.052269 5.770009 0.000000 1.0650880 0.7033290 0.4628454 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4851 NPrTT= 25056 LenC2= 4574 LenP2D= 15892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.21D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.645263840299 -611.729316549836 -0.084052709537 -611.782284248951 -0.052967699115 -611.337761174395 0.444523074556 -611.928455882076 -0.590694707681 -611.949020550212 -0.020564668136 -611.954795702391 -0.005775152178 -611.955272348242 -0.000476645851 -611.955324711202 -0.000052362960 -611.955327373350 -0.000002662148 -611.955431482332 -0.000104108982 -611.955431722210 -0.000000239878 -611.955431697830 0.000000024381 -611.955431749946 -0.000000052117 -611.955431756670 -0.000000006724 -611.955431756999 -0.000000000329 -611.955431757009 -0.000000000010 -611.955431757018 -0.000000000009 -611.955431757 18 6.098633524868e+02 -2.973997767876e+03 9.802207991492e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11775163e+00 5.61875979e-03 1.35918819e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005576311 0.007566689 -0.020252722 -0.021620541 -0.016379417 0.017768695 0.031017082 -0.005614732 -0.012905591 -0.007997480 0.006932200 0.002582499 -0.011235002 -0.008552053 -0.001414185 0.039193958 -0.000520432 0.004375929 -0.009953877 -0.006843993 0.004447851 -0.001018717 0.010309724 0.000561751 -0.017191397 -0.002854106 0.001697475 0.006295766 0.000717661 -0.004345476 -0.006244350 0.009583051 0.000724568 -0.010849948 -0.002018334 0.000392244 0.001091438 0.007169498 -0.002708299 -0.001914513 0.008716695 0.004404294 -0.005498218 0.000333322 0.007485581 0.004087858 0.004069416 -0.000566870 0.002759220 -0.006046909 0.000831824 0.002590697 0.001660430 -0.004536991 0.003676761 0.000616861 0.006122141 -0.000326873 -0.005249287 -0.002461694 -0.003383245 0.005431669 0.000377097 -0.006092588 -0.000794195 0.000444965 0.007037657 -0.008233759 -0.003025088 0.039193958 0.009419750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -611.973960006895 -611.974036291109 -0.000076284213 -611.974034308063 0.000001983046 -611.974036974420 -0.000002666357 -611.974083601985 -0.000046627564 -611.974083466443 0.000000135542 -611.974083777200 -0.000000310757 -611.974083796889 -0.000000019689 -611.974083834805 -0.000000037916 -611.974083835726 -0.000000000921 -611.974083835739 -0.000000000013 -611.974083835736 0.000000000003 -611.974083835744 -0.000000000008 -611.974083836 13 6.090375380336e+02 -2.948441513470e+03 9.679432257878e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822748 -18.778910 -18.756906 -10.051542 -9.994240 -9.949040 -9.942267 -9.933733 -9.932349 -9.930492 -9.930005 -9.903477 -9.875722 -1.029075 -0.953371 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1.060475 1.089385 1.106387 1.113877 1.126040 1.155027 1.168405 1.198831 1.225799 1.307737 1.350280 1.451375 1.610873 1.667733 1.743826 22.261950 22.468699 22.533263 22.553742 22.571893 22.587395 22.650911 22.658974 22.682886 22.761400 41.453819 41.530164 41.558153 29.116092 29.116663 29.116886 15.956018 15.955896 15.953491 15.952954 15.955697 15.954193 15.955633 15.954418 15.956474 15.957406 2.503851 2.632581 2.843612 1.533390 1.637463 1.642362 1.473582 1.724500 1.536424 1.527030 1.611248 1.374304 1.663498 1.514628 1.433992 2.019005 1.283724 1.472354 1.325111 1.353880 1.939251 1.707267 1.590876 1.650736 1.277584 1.470198 1.389345 1.402530 1.654654 2.064775 1.409415 1.489167 2.135155 2.329458 1.850970 1.779856 1.787868 1.915795 1.594759 1.765898 1.517237 1.215306 0.992723 1.137659 1.436622 1.995552 1.278464 1.706769 1.720869 1.014205 1.102413 1.378815 1.278534 1.236874 1.254422 1.150107 1.653137 1.344506 1.499063 1.480498 1.670353 1.423042 1.929226 1.553671 1.560269 1.721496 1.686589 2.026844 1.499931 1.762728 1.651331 1.531862 2.078217 2.140909 1.954565 1.858212 1.777063 2.043407 2.436999 2.477618 2.214127 1.668771 2.514032 2.564983 1.751544 2.440319 2.461260 2.159375 2.425284 3.008437 2.165363 2.506931 2.666223 2.476276 2.415580 2.485732 2.530069 2.709115 2.981562 2.502723 2.808053 2.866341 2.870650 2.863099 2.920357 2.819395 3.001505 2.976253 2.864015 2.942576 2.794577 2.558369 2.677885 2.600546 2.797546 2.854446 2.728505 2.918261 2.735244 2.729600 2.946501 4.811062 5.131577 5.270075 57.412445 57.405860 57.409633 57.403251 57.408449 57.394920 57.381220 57.391996 57.398071 57.384154 105.852687 105.843280 105.841321 6.090375380336D+02 PT1545.200S 2017-06-10T10:41:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C H H H H H H H H H H -0.167911 -0.412329 -0.224789 0.299008 -0.464211 0.065080 0.115036 -0.383112 -0.327064 -0.680262 -0.224837 -0.231325 0.072306 0.236200 0.228286 0.256491 0.272010 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0.91951 0.94249 0.95815 0.98659 1.02047 1.02888 1.06048 1.08939 1.10639 1.11388 1.12604 1.15503 1.16841 1.19883 1.22580 1.30774 1.35028 1.45138 1.61087 1.66773 1.74383 22.26195 22.46870 22.53326 22.55374 22.57189 22.58740 22.65091 22.65897 22.68289 22.76140 41.45382 41.53016 41.55815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82275 -18.77891 -18.75691 -10.05154 -9.99424 -9.94904 -9.94227 -9.93373 -9.93235 -9.93049 -9.93000 -9.90348 -9.87572 -1.02908 -0.95337 -0.94737 -0.80683 -0.72275 -0.71346 -0.69309 -0.62525 -0.59464 -0.56798 -0.55074 -0.50424 -0.47770 -0.44346 -0.43117 -0.42698 -0.42025 -0.41294 -0.40294 -0.39139 -0.37301 -0.35948 -0.34900 -0.34135 -0.33555 -0.32658 -0.31376 -0.30860 -0.29397 -0.28476 -0.25437 -0.25103 -0.24523 -0.20183 -0.10808 -0.07548 -0.04512 -0.01329 0.02864 0.08473 0.08961 0.09885 0.10740 0.12051 0.12284 0.13434 0.14674 0.15959 0.16535 0.17605 0.18440 0.18926 0.19752 0.20162 0.21003 0.22655 0.24339 0.24820 0.26174 0.27338 0.27880 0.28125 0.28983 0.29521 0.31638 0.32732 0.33459 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49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13256 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0.85353 0.73220 0.11945 0.12297 0.16809 0.50515 0.26932 0.51316 0.24899 0.51267 0.22256 0.51099 0.20825 0.50798 0.25090 0.51111 0.28015 0.50821 0.24391 0.51456 0.24576 0.51457 0.24588 0.47121 0.13988 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C H H H H H H H H H H -0.202172 -0.436191 -0.243492 0.279717 -0.456737 0.114520 0.086969 -0.366206 -0.319917 -0.687855 -0.216909 -0.221237 0.094747 0.225528 0.237846 0.264769 0.280755 0.241115 0.208735 0.247879 0.239679 0.239548 0.388909 0.00000 -1.25589638e+00 -3.17924751e-01 1.06377251e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1922 -0.8081 2.7038 4.2607 -72.2249 -65.0489 -80.8307 -4.0223 5.8037 2.3657 0.4766 7.6526 -8.1292 -4.0223 5.8037 2.3657 -51.0755 -45.3759 -17.5727 -15.5464 5.5096 5.1139 -1.8713 -11.1325 -0.3215 6.0401 -1755.5828 -820.7158 -232.1086 -35.7115 -27.9727 -64.0147 34.4141 -21.7159 56.5492 -496.9300 -373.1426 -230.7570 24.5831 10.7561 -8.4660 0 -611.9740838 3.45E-9 2.369E-5 0.3543345,5.6895326,-6.0438671,-2.9904634,4.314909,1.7588194 C01 [X(C10H10O3)] -1.2558964 -0.3179248 1.0637725 @ 0.000049456 0.000034384 -0.000025483 -0.000055459 -0.000002244 -0.000000955 0.000014229 0.000016263 -0.000014658 0.000059409 -0.000035647 0.000009511 0.000006472 0.000013613 -0.000017979 -0.000102347 -0.000039947 0.000007346 0.000006083 0.000016079 0.000002110 -0.000012068 0.000019967 0.000010878 0.000005284 -0.000005821 0.000003710 -0.000051667 0.000050563 -0.000009894 -0.000000501 0.000018324 0.000001410 -0.000006867 -0.000014958 0.000003606 0.000042768 -0.000016646 0.000002388 0.000000505 -0.000010885 -0.000002106 0.000002240 -0.000009420 0.000030785 0.000011829 0.000000202 0.000000321 -0.000010978 -0.000006716 -0.000006819 0.000019183 -0.000008253 0.000009525 0.000008504 -0.000023561 0.000014731 0.000010574 -0.000009511 -0.000018113 -0.000001381 0.000002385 0.000000027 -0.000002363 -0.000004438 0.000011384 0.000007095 0.000016266 -0.000011725 168.10519999999997 AuxInfo=1/0/N:10,5,11,12,8,9,4,7,6,13,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:23O1OO1C3CC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;s7;s5;s8;s9s11;s2s3s7;s5;s5;s8;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000075384 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:10,5,11,12,8,9,4,7,6,13,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:23O1OO1C3CC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;s7;s5;s8;s9s11;s2s3s7;s5;s5;s8;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27070.inp" -scrdir="/scratch/" chk=000075384-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 000075384 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000032 0.061816 0.017547 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.213798e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 759.4866612046 150 352 150 47 47 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 0 168.10519999999997 AuxInfo=1/0/N:10,5,11,12,8,9,4,7,6,13,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:23O1OO1C3CC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;s7;s5;s8;s9s11;s2s3s7;s5;s5;s8;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.358157 0.000000 3.556784 2.317578 0.000000 2.403822 3.729851 2.947254 0.000000 2.444477 4.648951 2.964060 2.617567 0.000000 1.260912 4.421991 2.804078 1.521670 1.529605 0.000000 3.567136 2.408232 2.446887 1.427868 3.345910 2.612761 0.000000 2.993044 4.854332 4.350086 1.416513 3.624426 2.500507 2.447279 0.000000 4.771435 2.751246 3.689961 2.466842 4.647661 3.895932 1.420093 2.819709 0.000000 2.910935 5.444042 3.371691 3.922394 1.540474 2.560092 4.565793 4.975470 5.950991 0.000000 4.357449 5.030662 5.148435 2.461252 4.847090 3.819064 2.829712 1.411909 2.441071 6.264884 0.000000 5.094058 4.159585 4.885824 2.849450 5.266189 4.367990 2.455731 2.448593 1.408694 6.678046 1.414462 0.000000 3.961690 1.403417 1.256481 2.521981 3.394898 3.036800 1.486785 3.808037 2.517575 4.234389 4.313156 3.811755 0.000000 2.896593 5.476065 4.017922 3.025400 1.113250 2.119312 3.941816 3.657391 5.081373 2.188449 4.859622 5.462119 4.273555 0.000000 3.308375 3.898266 2.579565 2.718165 1.103011 2.175087 2.981461 3.859172 4.207754 2.196467 4.863794 5.005013 2.833023 1.772042 0.000000 2.795141 5.833413 5.020676 2.166393 3.761478 2.653959 3.435216 1.094887 3.914431 4.988471 2.180727 3.443075 4.681605 3.589035 4.256788 0.000000 5.677160 2.355317 3.957371 3.448229 5.393675 4.776113 2.168167 3.912437 1.093166 6.608900 3.438459 2.181412 2.708707 5.908969 4.799590 5.006952 0.000000 2.628713 6.265407 4.100076 4.267239 2.187347 2.760389 5.141259 5.133413 6.519897 1.103077 6.508443 7.104647 4.969733 2.573858 3.108838 4.931964 7.271172 0.000000 3.951872 6.023738 4.114500 4.774816 2.191253 3.511650 5.337671 5.790878 6.674757 1.104365 7.035770 7.416961 4.944185 2.502713 2.569583 5.792884 7.279195 1.794317 0.000000 3.183369 4.968149 2.761929 4.110840 2.176429 2.872297 4.492054 5.333722 5.902822 1.103155 6.559953 6.801153 3.842615 3.098352 2.516146 5.495410 6.433951 1.786112 1.794987 0.000000 5.064070 6.097198 6.223100 3.449022 5.704485 4.674700 3.925037 2.174627 3.435266 7.115990 1.095379 2.181160 5.407884 5.571288 5.803549 2.509372 4.348394 7.264097 7.868680 7.492444 0.000000 6.166510 4.787635 5.833170 3.944340 6.329646 5.462517 3.447096 3.442083 2.174091 7.754396 2.182033 1.094895 4.688992 6.487261 6.011713 4.350498 2.517113 8.196888 8.467074 7.864510 2.516888 0.000000 5.788762 0.994724 2.374843 4.469976 4.990737 4.915590 3.260440 5.693810 3.737394 5.532412 5.975977 5.145774 1.962685 5.906367 4.225999 6.619684 3.309016 6.391346 6.044896 4.898339 7.052268 5.770009 0.000000 C10H10O3 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 0 168.10519999999997 AuxInfo=1/0/N:10,5,11,12,8,9,4,7,6,13,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:23O1OO1C3CC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;s7;s5;s8;s9s11;s2s3s7;s5;s5;s8;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0650880 0.7033290 0.4628454 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4574 LenP2D= 15892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.21D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.676472322008 -611.750276522840 -0.073804200832 -611.797153075540 -0.046876552699 -610.925157256629 0.871995818911 -611.872412158496 -0.947254901867 -611.856681895098 0.015730263398 -611.960112838759 -0.103430943662 -611.973015656313 -0.012902817554 -611.974060096548 -0.001044440235 -611.974161775371 -0.000101678823 -611.974167833950 -0.000006058579 -611.974100620038 0.000067213913 -611.974100710362 -0.000000090324 -611.974100785045 -0.000000074683 -611.974100876413 -0.000000091368 -611.974100891993 -0.000000015580 -611.974100894181 -0.000000002188 -611.974100894329 -0.000000000148 -611.974100894328 0.000000000001 -611.974100894351 -0.000000000024 -611.974100894 20 6.090374302815e+02 -2.948441294717e+03 9.679431023363e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 3.07D+02 9.93D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 1.34D+02 2.20D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 5.47D-01 8.31D-02. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 3.05D-04 1.49D-03. 47 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 4.55D-08 1.92D-05. 7 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 4.59D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 1.10D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 332 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.949 -5.394 131.166 7.875 2.449 66.174 284.987 -4.121 261.161 37.275 14.835 118.896 (Enter /mnt/data/applications/G09/g09/l716.exe) PT936.400S 2017-06-10T10:45:33.000+02:00 -18.82275 -18.77891 -18.75690 -10.05154 -9.99424 -9.94905 -9.94228 -9.93374 -9.93235 -9.93049 -9.93001 -9.90347 -9.87572 -1.02908 -0.95337 -0.94737 -0.80683 -0.72275 -0.71346 -0.69309 -0.62525 -0.59464 -0.56798 -0.55074 -0.50424 -0.47770 -0.44346 -0.43117 -0.42698 -0.42025 -0.41295 -0.40294 -0.39139 -0.37301 -0.35948 -0.34901 -0.34136 -0.33555 -0.32658 -0.31376 -0.30860 -0.29397 -0.28476 -0.25437 -0.25103 -0.24524 -0.20183 -0.10809 -0.07548 -0.04512 -0.01329 0.02864 0.08474 0.08961 0.09885 0.10740 0.12051 0.12284 0.13433 0.14674 0.15958 0.16534 0.17605 0.18439 0.18925 0.19752 0.20161 0.21003 0.22653 0.24337 0.24817 0.26171 0.27335 0.27879 0.28124 0.28983 0.29519 0.31638 0.32731 0.33457 0.35213 0.35406 0.35873 0.36482 0.37314 0.38410 0.39549 0.40134 0.40806 0.41966 0.42559 0.44694 0.46515 0.47745 0.47943 0.50193 0.51001 0.53362 0.55911 0.57560 0.59403 0.59902 0.61188 0.62098 0.65769 0.69518 0.70508 0.72102 0.75270 0.76276 0.78818 0.81687 0.83163 0.86603 0.89142 0.91869 0.91951 0.94249 0.95816 0.98661 1.02047 1.02884 1.06045 1.08937 1.10639 1.11386 1.12602 1.15500 1.16839 1.19881 1.22575 1.30774 1.35027 1.45136 1.61086 1.66772 1.74383 22.26195 22.46869 22.53326 22.55374 22.57189 22.58739 22.65091 22.65897 22.68288 22.76139 41.45382 41.53017 41.55815 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C H H H H H H H H H H -0.202175 -0.436183 -0.243443 0.279484 -0.456754 0.114548 0.087103 -0.366175 -0.319895 -0.687846 -0.216877 -0.221245 0.094660 0.225537 0.237863 0.264781 0.280759 0.241125 0.208736 0.247872 0.239659 0.239552 0.388914 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.202175 -0.047269 -0.243443 0.279484 0.006645 0.114548 0.087103 -0.101395 -0.039136 0.009888 0.022782 0.018307 0.094660 0.00000 1.24224602e+00 3.76047960e-01 1.06085538e+00 1.49948675e+02 -5.39416749e+00 1.31166052e+02 7.87528421e+00 2.44931109e+00 6.61739394e+01 -6.4200 0.0002 0.0006 0.0007 3.1849 11.0207 32.3202 67.5804 75.7939 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 32.1940 67.5594 75.7897 103.7554 147.1766 181.6502 208.3378 241.1833 260.5194 287.8443 349.3373 384.5823 412.9033 482.8674 546.8129 573.0992 591.9959 598.6170 648.2294 689.0779 720.9030 754.3809 784.0290 793.3810 794.7051 897.4618 945.2890 977.2778 1004.2221 1006.0155 1026.0349 1045.7326 1066.5094 1084.2017 1112.5112 1162.8000 1179.2667 1212.6067 1234.6542 1276.0063 1321.5035 1335.4585 1380.6986 1384.5189 1426.5670 1439.4266 1468.6864 1472.5973 1488.1743 1573.3518 1593.1394 1606.2245 1631.0617 2953.5584 2997.8254 3063.0239 3095.9824 3107.8341 3137.3460 3152.0565 3165.4396 3181.4283 3530.9577 5.9417 3.6745 4.0841 4.8940 5.0539 1.6310 2.2296 3.0250 3.6013 4.7029 5.8796 6.8654 3.2193 4.5103 4.2831 2.8280 1.3815 3.3332 4.9111 3.7813 3.4659 2.5783 3.0592 2.0794 1.5082 1.4458 3.4556 1.4050 2.7159 1.7703 2.0746 2.0551 1.6633 2.4925 1.7984 1.7340 1.0767 2.6149 1.2184 1.4931 2.6222 1.7296 9.4551 1.2137 2.1575 1.1048 1.0406 2.6037 1.0523 6.9489 7.2670 7.4533 8.4262 1.0686 1.0352 1.0898 1.1000 1.1006 1.0863 1.0911 1.0967 1.0976 1.0642 0.0036 0.0099 0.0138 0.0310 0.0645 0.0317 0.0570 0.1037 0.1440 0.2296 0.4228 0.5983 0.3234 0.6196 0.7545 0.5472 0.2853 0.7037 1.2159 1.0579 1.0613 0.8645 1.1080 0.7712 0.5612 0.6861 1.8193 0.7906 1.6137 1.0556 1.2868 1.3241 1.1147 1.7262 1.3115 1.3814 0.8822 2.2654 1.0942 1.4323 2.6981 1.8175 10.6197 1.3708 2.5869 1.3487 1.3224 3.3266 1.3731 10.1349 10.8671 11.3295 13.2075 5.4925 5.4815 6.0242 6.2120 6.2630 6.2997 6.3869 6.4747 6.5454 7.8177 1.7035 0.7279 1.1498 1.2936 1.6096 1.0083 2.2884 2.9615 2.6784 1.7465 4.7163 13.6071 9.4208 7.7022 9.1581 10.8674 87.6434 50.9654 3.9882 66.8401 9.1265 47.1975 12.2414 20.4409 13.6365 0.5453 35.3390 4.7599 159.6602 71.6215 4.3889 7.6926 8.6828 28.2288 57.4915 76.4446 0.2944 76.4779 0.3045 3.9252 87.0418 39.1491 6.0524 30.4333 3.6778 24.5106 13.3107 9.4157 13.1970 29.6001 101.2312 30.9429 231.6313 16.2633 35.0042 13.0508 26.9878 22.9333 1.7595 7.7807 13.8568 9.1631 54.2156 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 0.28 -0.20 0.10 0.02 -0.25 -0.02 0.01 0.14 0.00 0.03 0.01 0.01 -0.12 0.02 -0.01 0.08 -0.06 0.02 0.01 -0.02 -0.04 0.01 0.08 0.02 -0.01 0.01 -0.06 -0.26 0.15 -0.04 -0.02 0.12 -0.01 -0.03 0.08 0.03 0.01 -0.03 0.17 -0.17 -0.03 -0.05 -0.10 0.04 -0.05 0.01 0.10 0.04 -0.02 -0.01 0.00 -0.27 0.11 -0.02 -0.40 0.21 -0.22 -0.21 0.21 -0.07 -0.03 0.18 -0.01 -0.05 0.11 0.09 0.01 -0.24 0.05 -0.02 -0.03 0.01 -0.01 -0.16 -0.10 -0.04 0.26 0.01 -0.02 0.04 -0.05 -0.10 -0.01 0.01 -0.05 0.01 -0.01 -0.01 0.01 0.03 -0.01 0.04 0.00 0.01 -0.04 0.06 0.21 -0.13 0.03 0.01 0.01 0.02 0.02 -0.04 -0.04 -0.02 0.05 -0.28 -0.23 -0.16 0.03 -0.27 0.19 0.04 -0.02 0.06 -0.02 0.02 -0.07 -0.01 0.38 -0.32 -0.02 0.16 -0.17 0.30 0.32 0.03 0.04 0.02 0.01 0.02 0.04 -0.07 -0.02 -0.02 -0.11 0.06 -0.13 0.10 0.14 0.02 -0.03 0.03 0.14 0.15 -0.02 0.04 0.07 -0.11 0.07 -0.05 -0.02 -0.01 0.06 0.01 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