Gaussian 09 GINC-KIMIK2034 CBGUSER 000092991 EM64L-G09RevD.01 19-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 100.07430000000001 0 1 AuxInfo=1/0/N:8,7,4,3,5,2,6,1/CRV:7.3,8.1/rA:20O1CCCCC3CCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27158.inp" -scrdir="/scratch/" chk=000092991.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 000092991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 6 3 6 7 9 4 10 11 5 12 13 6 14 15 8 16 17 18 19 20 1.2245 1.53 1.5152 1.5153 1.0968 1.5233 1.0973 1.0944 1.5237 1.0938 1.097 1.5081 1.0937 1.0919 1.5209 1.0969 1.0969 1.0943 1.0948 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 3 6 6 7 2 2 2 4 4 10 3 3 3 5 5 12 4 4 4 6 6 14 1 1 2 2 2 2 8 8 16 7 7 7 18 18 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 9 7 9 9 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 2 5 5 8 16 17 16 17 17 18 19 20 19 20 20 101.2499 112.99 110.2008 113.0078 107.3421 111.4878 104.1137 111.3365 112.1229 109.6451 111.5887 108.0266 104.4236 112.3611 109.9359 112.0825 110.0632 107.9582 101.9813 111.3826 111.8799 108.9355 111.3679 110.9486 124.4327 123.5606 112.0066 111.7981 110.8367 109.5646 109.6563 108.6538 106.1497 111.5187 111.0911 110.0495 108.4224 107.6831 107.9424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 6 6 6 7 7 7 9 9 9 3 3 7 7 9 9 3 3 3 6 6 6 9 9 9 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 4 4 14 14 15 15 2 2 2 16 16 16 17 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 10 11 4 10 11 4 10 11 1 5 1 5 1 5 8 16 17 8 16 17 8 16 17 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 33.3504 -84.7087 154.1315 154.501 36.4419 -84.7179 -80.0419 161.899 40.7392 165.6624 -14.2735 44.5244 -135.4115 -78.8092 101.2549 67.1174 -55.5558 -172.3706 -178.653 58.6738 -58.141 -57.6428 179.684 62.8692 -41.563 -163.2678 76.477 77.6536 -44.0512 -164.3064 -162.7012 75.5939 -44.6613 31.1975 -84.8645 150.3151 153.0859 37.0239 -87.7965 -86.7553 157.1827 32.3623 169.7074 -10.3561 -72.4632 107.4734 50.228 -129.8354 -64.0636 57.0115 176.4993 59.2799 -179.6451 -60.1573 174.8946 -64.0303 55.4574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2583 LenP2D= 9565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.73D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00500 0.00551 0.00604 0.01569 0.02152 0.03620 0.03696 0.04118 0.04368 0.04842 0.04973 0.05302 0.05456 0.05548 0.05606 0.06120 0.06639 0.06817 0.07016 0.07487 0.08128 0.08540 0.09618 0.10912 0.12205 0.14393 0.15969 0.16000 0.16329 0.19994 0.21969 0.23119 0.25008 0.27553 0.28788 0.29490 0.30246 0.30644 0.31182 0.32073 0.33689 0.34000 0.34020 0.34032 0.34221 0.34253 0.34279 0.34305 0.34350 0.34398 0.34661 0.35804 0.91442 RFO step: Lambda=-2.67271117D-08. 1 2 0.00113342 0.00000071 0.00000054 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.37156 2.93125 2.91936 2.91882 2.10613 2.94230 2.09496 2.08478 2.92633 2.08496 2.09138 2.90556 2.09635 2.08546 2.91644 2.09505 2.09137 2.08962 2.09132 2.08864 1.81213 2.04137 1.89473 1.97447 1.84327 1.88685 1.82318 1.90941 1.97215 1.91977 1.96202 1.87705 1.81450 1.96399 1.91791 1.97080 1.92029 1.87634 1.82806 1.93900 2.01258 1.87731 1.93952 1.86424 2.18437 2.19118 1.90760 1.97351 1.89978 1.89028 1.91559 1.92323 1.85762 1.94708 1.93702 1.93754 1.88031 1.87892 1.88014 0.53903 -1.51563 2.67698 2.72739 0.67273 -1.41784 -1.41616 2.81237 0.72179 2.91028 -0.22325 0.67979 -2.45374 -1.38061 1.76905 1.17937 -0.95432 -2.96719 -2.99916 1.15033 -0.86254 -0.96433 -3.09803 1.17229 -0.65979 -2.79813 1.39485 1.38775 -0.75060 -2.84080 -2.80434 1.34051 -0.74970 0.51197 -1.50989 2.64929 2.64582 0.62396 -1.50004 -1.54101 2.72031 0.59631 2.96899 -0.18071 -1.24997 1.88351 0.78484 -2.36486 -1.05605 1.04101 3.13149 1.06879 -3.11734 -1.02685 3.10901 -1.07712 1.01336 0.00005 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00004 -0.00013 0.00002 -0.00001 0.00004 0.00001 0.00009 0.00002 0.00004 0.00004 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00004 0.00003 0.00003 -0.00003 0.00004 -0.00005 0.00004 -0.00005 0.00004 -0.00006 0.00006 0.00003 -0.00007 -0.00002 0.00005 -0.00004 0.00001 -0.00009 0.00002 0.00006 0.00004 0.00001 -0.00005 -0.00002 -0.00002 0.00000 0.00008 0.00000 0.00004 -0.00004 -0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00006 0.00003 -0.00003 -0.00005 0.00003 0.00000 0.00002 0.00027 0.00036 0.00023 0.00033 0.00042 0.00029 0.00037 0.00046 0.00033 -0.00025 -0.00024 -0.00030 -0.00029 -0.00034 -0.00033 0.00115 0.00119 0.00112 0.00118 0.00122 0.00115 0.00116 0.00120 0.00113 -0.00020 -0.00020 -0.00020 -0.00019 -0.00019 -0.00019 -0.00018 -0.00019 -0.00018 0.00006 0.00010 0.00005 0.00006 0.00010 0.00005 0.00016 0.00020 0.00015 0.00013 0.00012 0.00007 0.00006 0.00015 0.00014 0.00055 0.00058 0.00056 0.00049 0.00053 0.00051 0.00054 0.00058 0.00056 0.00003 -0.00002 0.00006 0.00006 0.00003 -0.00005 0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00010 -0.00001 0.00002 0.00008 0.00001 -0.00004 -0.00003 0.00000 -0.00001 -0.00012 0.00018 -0.00019 0.00009 -0.00004 0.00004 -0.00002 -0.00020 -0.00006 0.00008 0.00011 0.00008 0.00004 0.00011 0.00003 -0.00011 -0.00014 0.00007 -0.00008 0.00002 0.00003 0.00007 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00010 0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00005 0.00005 -0.00003 0.00003 0.00002 0.00033 0.00034 0.00042 0.00047 0.00049 0.00057 0.00051 0.00052 0.00060 -0.00031 -0.00039 -0.00052 -0.00059 -0.00059 -0.00066 0.00049 0.00047 0.00051 0.00055 0.00053 0.00057 0.00058 0.00056 0.00060 -0.00020 -0.00015 -0.00033 -0.00041 -0.00036 -0.00054 -0.00019 -0.00013 -0.00031 -0.00008 -0.00013 -0.00013 0.00002 -0.00004 -0.00003 -0.00007 -0.00012 -0.00011 0.00023 0.00030 0.00025 0.00032 0.00025 0.00032 0.00013 0.00004 0.00007 0.00019 0.00010 0.00013 0.00013 0.00004 0.00007 0.00003 0.00006 0.00010 -0.00006 0.00005 -0.00006 0.00006 -0.00002 0.00006 -0.00001 0.00005 0.00014 -0.00001 0.00002 0.00007 0.00005 0.00000 0.00002 0.00002 0.00002 -0.00015 0.00022 -0.00024 0.00013 -0.00010 0.00008 -0.00007 -0.00014 -0.00003 0.00001 0.00009 0.00013 -0.00001 0.00012 -0.00006 -0.00009 -0.00008 0.00011 -0.00007 -0.00003 0.00001 0.00006 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00008 -0.00002 -0.00001 -0.00005 -0.00005 0.00004 0.00001 -0.00008 0.00000 -0.00001 0.00003 0.00005 0.00060 0.00070 0.00065 0.00081 0.00090 0.00085 0.00088 0.00097 0.00092 -0.00056 -0.00062 -0.00082 -0.00088 -0.00093 -0.00099 0.00164 0.00166 0.00163 0.00173 0.00175 0.00171 0.00174 0.00176 0.00173 -0.00040 -0.00035 -0.00053 -0.00060 -0.00055 -0.00073 -0.00037 -0.00032 -0.00050 -0.00002 -0.00003 -0.00007 0.00007 0.00006 0.00001 0.00009 0.00008 0.00004 0.00036 0.00042 0.00032 0.00038 0.00040 0.00046 0.00068 0.00063 0.00063 0.00068 0.00062 0.00063 0.00067 0.00062 0.00063 2.37160 2.93131 2.91947 2.91876 2.10618 2.94224 2.09502 2.08476 2.92640 2.08496 2.09143 2.90569 2.09634 2.08547 2.91650 2.09509 2.09137 2.08963 2.09134 2.08866 1.81198 2.04160 1.89449 1.97460 1.84317 1.88693 1.82310 1.90927 1.97212 1.91978 1.96212 1.87718 1.81450 1.96411 1.91785 1.97070 1.92021 1.87645 1.82799 1.93897 2.01259 1.87737 1.93951 1.86428 2.18436 2.19119 1.90760 1.97359 1.89977 1.89027 1.91554 1.92318 1.85766 1.94709 1.93695 1.93754 1.88030 1.87895 1.88019 0.53963 -1.51493 2.67763 2.72820 0.67364 -1.41699 -1.41528 2.81335 0.72272 2.90972 -0.22387 0.67897 -2.45461 -1.38154 1.76806 1.18102 -0.95266 -2.96556 -2.99743 1.15208 -0.86082 -0.96259 -3.09627 1.17402 -0.66019 -2.79848 1.39432 1.38715 -0.75115 -2.84153 -2.80471 1.34019 -0.75020 0.51195 -1.50992 2.64922 2.64589 0.62402 -1.50003 -1.54092 2.72040 0.59635 2.96934 -0.18029 -1.24966 1.88389 0.78523 -2.36440 -1.05537 1.04164 3.13213 1.06947 -3.11671 -1.02622 3.10968 -1.07650 1.01399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.004877 0.001133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.024884e-08 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 6 3 6 7 9 4 10 11 5 12 13 6 14 15 8 16 17 18 19 20 1.255 1.5512 1.5449 1.5446 1.1145 1.557 1.1086 1.1032 1.5485 1.1033 1.1067 1.5376 1.1093 1.1036 1.5433 1.1087 1.1067 1.1058 1.1067 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 3 6 6 7 2 2 2 4 4 10 3 3 3 5 5 12 4 4 4 6 6 14 1 1 2 2 2 2 8 8 16 7 7 7 18 18 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 9 7 9 9 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 2 5 5 8 16 17 16 17 17 18 19 20 19 20 20 103.8273 116.9621 108.5603 113.1287 105.6114 108.1085 104.4604 109.4009 112.9956 109.9949 112.4156 107.5472 103.9634 112.5283 109.8879 112.9183 110.0246 107.5063 104.74 111.0963 115.3124 107.5621 111.1262 106.813 125.1553 125.5455 109.2975 113.0737 108.8496 108.3049 109.755 110.1928 106.4336 111.5594 110.9833 111.013 107.7337 107.654 107.7242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D49 D50 D51 D52 D53 D54 D55 D56 6 6 6 7 7 7 9 9 9 3 3 7 7 9 9 3 3 3 6 6 6 9 9 9 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 4 4 14 14 15 15 2 2 2 16 16 16 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 4 10 11 4 10 11 4 10 11 1 5 1 5 1 5 8 16 17 8 16 17 8 16 17 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 1 2 1 2 1 2 18 19 20 18 19 20 18 19 30.8839 -86.8393 153.3794 156.268 38.5449 -81.2365 -81.1399 161.137 41.3556 166.7465 -12.7913 38.9491 -140.5887 -79.1032 101.359 67.573 -54.6788 -170.0072 -171.8394 65.9088 -49.4197 -55.2522 -177.504 67.1675 -37.8029 -160.321 79.9189 79.512 -43.006 -162.7661 -160.6767 76.8053 -42.9548 29.3337 -86.5102 151.7932 151.5943 35.7504 -85.9462 -88.2935 155.8626 34.166 170.1105 -10.354 -71.6182 107.9173 44.9677 -135.4967 -60.507 59.6455 179.4214 61.2372 -178.6103 -58.8344 178.1329 -61.7146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.07430000000001 AuxInfo=1/0/N:8,7,4,3,5,2,6,1/CRV:7.3,8.1/rA:20O1CCCCC3CCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.427626 0.000000 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-0.88133 0.08905 -0.89966 -0.26318 -0.37921 -0.50797 -0.35910 0.36322 -1.76591 -0.69948 -0.38073 1.60637 0.95619 -0.32693 0.41180 0.24296 -0.23424 -0.16375 0.15758 -0.09117 0.00329 -0.05078 -0.08843 0.08078 -0.02634 -0.05118 0.00877 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 1.13247 0.85920 0.97598 0.83659 1.32740 1.09286 0.97526 0.43064 0.19764 0.34095 1.17424 0.81406 0.72889 0.54382 0.88725 0.87304 0.90770 0.01116 0.01639 0.15995 1.17424 0.81423 0.72439 0.60933 0.87562 0.89214 0.91676 0.09989 0.15349 0.22867 1.17424 0.81423 0.72341 0.60943 0.87235 0.88969 0.92305 0.08468 0.13573 0.22302 1.17419 0.81418 0.72887 0.60311 0.90958 0.87725 0.92767 0.15857 0.06903 0.24758 1.17466 0.81376 0.79811 0.36205 0.91919 0.88083 0.66005 0.08141 0.05121 0.16850 1.17424 0.81424 0.72672 0.60765 0.85676 0.91885 0.90918 0.06055 0.17139 0.18524 1.17421 0.81434 0.72595 0.67683 0.89331 0.91291 0.92006 0.16419 0.20682 0.22202 0.51470 0.22322 0.51772 0.26749 0.52014 0.24058 0.51951 0.24944 0.51875 0.26585 0.51142 0.23894 0.51331 0.23111 0.51793 0.27000 0.51628 0.24600 0.51753 0.25469 0.51552 0.27283 0.51546 0.26221 -0.3196 3.0730 -0.0040 3.0896 -47.9815 -57.5088 -47.1146 3.4329 0.1299 -0.0907 2.8868 -6.6405 3.7537 3.4329 0.1299 -0.0907 16.8566 6.3120 -1.4323 -3.7379 -4.0318 -0.1232 5.4476 -3.8026 0.2681 0.6256 -881.2939 -465.5568 -97.2470 2.1519 -8.3439 10.1694 1.8874 2.4041 0.9673 -226.8159 -159.5541 -87.5756 1.5137 0.5120 -1.8115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:8,7,4,3,5,2,6,1/CRV:7.3,8.1/rA:20O1CCCCC3CCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.488818 0.000000 3.645555 1.551153 0.000000 3.657877 2.456926 1.556997 0.000000 2.486478 2.514083 2.446598 1.548548 0.000000 1.254976 1.544861 2.436820 2.444110 1.537554 0.000000 3.010708 1.544572 2.639007 3.865163 3.792433 2.578148 0.000000 4.470665 2.576038 3.250784 4.705246 5.029515 3.952805 1.543312 0.000000 2.894844 1.114517 2.179169 2.857332 3.067223 2.134349 2.167479 2.766361 0.000000 4.007158 2.185750 1.108604 2.198561 2.847561 2.899737 2.756770 3.387660 3.077724 0.000000 4.574480 2.227155 1.103221 2.225161 3.423439 3.396225 3.113861 3.200333 2.449060 1.784255 0.000000 4.570703 3.432242 2.226635 1.103315 2.223955 3.393538 4.709571 5.475335 3.911984 2.476896 2.714070 0.000000 4.058154 2.859734 2.195771 1.106711 2.190091 2.928582 4.374316 5.057289 2.823951 3.096335 2.472174 1.782336 0.000000 2.872255 3.141848 2.926221 2.205738 1.109340 2.150359 4.133081 5.443975 3.926224 2.905683 3.974778 2.459509 3.087166 0.000000 2.777877 3.362846 3.417069 2.253266 1.103576 2.192051 4.686557 5.934136 3.664413 3.924935 4.287057 2.808433 2.473199 1.776720 0.000000 3.270069 2.172857 2.850695 4.050806 3.876812 2.863613 1.108651 2.183472 3.082608 2.528964 3.473720 4.715128 4.788134 3.911458 4.863951 0.000000 2.676475 2.164313 3.551486 4.557056 4.177328 2.724915 1.106706 2.187634 2.524586 3.750583 4.085457 5.486094 4.981443 4.541891 4.911661 1.774296 0.000000 5.077994 2.857610 2.962213 4.505074 5.120958 4.330492 2.204259 1.105778 3.136492 2.968193 2.662235 5.105815 4.892415 5.482935 6.093870 2.552715 3.115831 0.000000 4.709755 2.842482 3.637661 4.960066 5.346516 4.232646 2.197674 1.106679 2.575208 4.060081 3.417918 5.822381 5.073931 5.946251 6.125004 3.109365 2.553297 1.786888 0.000000 5.097877 3.534519 4.248123 5.715903 5.924722 4.765086 2.196977 1.105259 3.782149 4.207825 4.235134 6.449969 6.132383 6.228695 6.842973 2.528878 2.529741 1.784835 1.786362 0.000000 2.9792560 1.5912243 1.1031679 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2578 LenP2D= 9500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.37D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -348.454067613691 -348.539636683421 -0.085569069730 -348.636148785352 -0.096512101931 -348.183133321149 0.453015464203 -348.642839541745 -0.459706220596 -348.691621041904 -0.048781500159 -348.691812091362 -0.000191049458 -348.691837960555 -0.000025869193 -348.691839156217 -0.000001195662 -348.691902306592 -0.000063150375 -348.691902371917 -0.000000065324 -348.691902349528 0.000000022389 -348.691902380035 -0.000000030506 -348.691902380681 -0.000000000646 -348.691902380717 -0.000000000036 -348.691902380711 0.000000000005 -348.691902381 16 3.474946033174e+02 -1.585114937795e+03 5.023151836091e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15918858. IVT= 52286 IEndB= 52286 NGot= 939524096 MDV= 924563281 LenX= 924563281 LenY= 924552024 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25758717e-01 1.20902351e+00 -1.58744415e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000183523 -0.050827803 -0.000156766 0.004810930 0.008827235 0.015943236 -0.005729085 0.013478133 -0.008687269 0.010243289 0.014636968 0.002666972 -0.000603701 0.010189503 -0.007332543 0.003201072 0.009419513 -0.002444056 -0.007868354 -0.010629567 -0.005842141 -0.005855102 0.000880979 0.002692937 -0.003385378 0.000104206 -0.008247052 -0.003537552 -0.001415988 0.006095963 -0.003805816 0.005812825 -0.000379052 0.003040691 0.006602338 0.001146534 0.001775658 0.001786094 -0.005776619 0.004856961 -0.002166615 0.006935152 0.007368503 -0.006739436 0.002078615 0.003488467 0.000675229 0.006263771 0.000916373 -0.007158081 -0.001158209 -0.000339175 0.007126571 0.001226383 -0.001450143 0.000828593 -0.007145051 -0.006944115 -0.001430696 0.002119194 0.050827803 0.008934388 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -348.700853291724 -348.700869108024 -0.000015816301 -348.700869030014 0.000000078010 -348.700869139380 -0.000000109366 -348.700869152865 -0.000000013485 -348.700869153569 -0.000000000704 -348.700869153590 -0.000000000021 -348.700869153594 -0.000000000004 -348.700869154 8 3.468788875163e+02 -1.568818628171e+03 4.945591018876e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15917389. IVT= 52286 IEndB= 52286 NGot= 939524096 MDV= 924563281 LenX= 924563281 LenY= 924552024 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= 5460 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 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 -18.753733 -9.983252 -9.908837 -9.904495 -9.904209 -9.901091 -9.894842 -9.884535 -0.948909 -0.766809 -0.702065 -0.639822 -0.618926 -0.550120 -0.522059 -0.470844 -0.431836 -0.410172 -0.399540 -0.382190 -0.369572 -0.359866 -0.338597 -0.336527 -0.311144 -0.306840 -0.304737 -0.293336 -0.283772 -0.278902 -0.194021 -0.062982 0.076975 0.089598 0.094126 0.113438 0.118843 0.125952 0.134992 0.146822 0.156223 0.164345 0.168748 0.178418 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1.405592 1.463343 1.604409 1.217752 1.297204 1.588201 1.561628 1.498755 1.404064 1.675689 1.840354 1.804801 1.769644 2.243261 2.414992 2.049860 2.321048 1.629133 2.337000 2.140634 1.893398 3.133363 1.949627 1.558541 2.286045 2.537908 2.390760 2.869295 3.009670 2.910227 3.040343 3.130774 2.914991 3.085702 2.925847 2.595380 2.579446 2.560240 2.561878 2.592533 2.652166 2.779301 2.616033 2.737546 2.704305 2.794700 5.158559 57.419000 57.408028 57.414470 57.402103 57.385228 57.376617 57.376905 105.843921 3.468788875163D+02 PT431.700S 2017-06-19T15:35:46.000+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 O C C C C C C C H H H H H H H H H H H H -0.168999 -0.116493 -0.488768 -0.449820 -0.510041 0.090227 -0.424826 -0.710637 0.262085 0.214790 0.239277 0.231042 0.215392 0.249641 0.255584 0.212071 0.237720 0.227779 0.211641 0.222333 0.00000 -9.90109 -9.89484 -9.88453 -0.94891 -0.76681 -0.70207 -0.63982 -0.61893 -0.55012 -0.52206 -0.47084 -0.43184 -0.41017 -0.39954 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103 104 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 -18.75373 -9.98325 -9.90884 -9.90450 -9.90421 -9.90109 -9.89484 -9.88453 -0.94891 -0.76681 -0.70207 -0.63982 -0.61893 -0.55012 -0.52206 -0.47084 -0.43184 -0.41017 -0.39954 -0.38219 -0.36957 -0.35987 -0.33860 -0.33653 -0.31114 -0.30684 -0.30474 -0.29334 -0.28377 -0.27890 -0.19402 -0.06298 0.07697 0.08960 0.09413 0.11344 0.11884 0.12595 0.13499 0.14682 0.15622 0.16434 0.16875 0.17842 0.18469 0.18991 0.20681 0.21387 0.22149 0.22724 0.24862 0.26709 0.27105 0.28010 0.29222 0.30276 0.30825 0.31947 0.34536 0.35957 0.39152 0.40060 0.41071 0.42661 0.43954 0.45848 0.46651 0.50343 0.51395 0.51876 0.54265 0.59194 0.62862 0.68766 0.78950 0.82383 0.85906 0.87936 0.90311 0.91532 0.95876 0.98494 1.00918 1.03997 1.05472 1.08354 1.08783 1.12539 1.13551 1.17431 1.18492 1.22868 1.33835 1.36518 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102 103 104 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 1.13254 0.85914 0.97873 0.85359 1.33037 1.06853 0.96983 0.44065 0.21084 0.34971 1.17432 0.81407 0.72626 0.57193 0.87380 0.85831 0.89723 0.01241 0.01720 0.15506 1.17430 0.81426 0.72342 0.63085 0.86062 0.88181 0.91276 0.10737 0.14971 0.22029 1.17430 0.81427 0.72303 0.62850 0.85949 0.87545 0.91992 0.09089 0.12808 0.21530 1.17426 0.81420 0.72625 0.63420 0.89830 0.86397 0.91822 0.16252 0.07725 0.23011 1.17475 0.81380 0.79749 0.38099 0.91306 0.86777 0.63675 0.07874 0.04718 0.17847 1.17429 0.81427 0.72483 0.62479 0.84205 0.91232 0.90277 0.05400 0.17034 0.18279 1.17425 0.81437 0.72430 0.69007 0.88370 0.90651 0.91227 0.16543 0.21195 0.22049 0.50728 0.25705 0.51277 0.28183 0.51567 0.25052 0.51461 0.26121 0.51411 0.27282 0.50471 0.25694 0.50843 0.23874 0.51319 0.28444 0.51102 0.25259 0.51242 0.26648 0.51062 0.28019 0.51095 0.26820 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C H H H H H H H H H H H H -0.193928 -0.100572 -0.475378 -0.429231 -0.499297 0.110997 -0.402442 -0.703349 0.235670 0.205392 0.233813 0.224184 0.213067 0.238342 0.252828 0.202367 0.236394 0.221102 0.209189 0.220853 0.00000 -8.82336795e-02 1.25515728e+00 1.98921192e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2243 3.1903 0.0506 3.1986 -47.6087 -57.5326 -47.6540 3.3007 0.3238 -0.2369 3.3230 -6.6008 3.2778 3.3007 0.3238 -0.2369 17.1908 8.5223 -1.4752 -3.3329 -3.8205 0.3014 5.5321 -3.6880 0.2263 0.4557 -918.2905 -490.2367 -97.6288 -5.3198 -6.5010 5.4116 0.1997 3.1911 0.2113 -236.3108 -167.2137 -91.6947 1.2977 1.0968 -3.5774 0 -348.7008692 3.627E-9 2.247E-5 2.4705948,-4.907541,2.4369462,2.4539553,0.240716,-0.176165 C01 [X(C7H12O1)] -0.0882337 1.2551573 0.0198921 @ -0.000000548 -0.000047227 -0.000007486 -0.000059700 -0.000014472 0.000034146 0.000057843 0.000048936 -0.000046693 -0.000049847 0.000026315 0.000028606 0.000045825 0.000019758 0.000018105 -0.000013017 0.000025037 -0.000011377 0.000010096 -0.000023280 -0.000038227 -0.000024463 0.000005739 0.000010807 0.000004408 0.000022111 -0.000016137 -0.000001127 -0.000024034 0.000032386 -0.000006343 -0.000014159 0.000008003 0.000007118 -0.000013206 0.000010192 -0.000004916 -0.000006908 -0.000018270 0.000008113 -0.000003503 -0.000007409 0.000008269 -0.000002922 -0.000011805 0.000002005 0.000003035 0.000017495 0.000005152 0.000003727 -0.000004617 0.000005465 0.000003930 0.000003356 0.000005077 0.000002095 -0.000009686 0.000000590 -0.000010972 0.000008612 100.07430000000001 AuxInfo=1/0/N:8,7,4,3,5,2,6,1/CRV:7.3,8.1/rA:20O1CCCCC3CCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000092991 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:8,7,4,3,5,2,6,1/CRV:7.3,8.1/rA:20O1CCCCC3CCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27617.inp" -scrdir="/scratch/" chk=000092991-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 000092991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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| 0.000115 0.000038 0.009103 0.002807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.469577e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 378.6797903635 104 240 104 31 31 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:8,7,4,3,5,2,6,1/CRV:7.3,8.1/rA:20O1CCCCC3CCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.488818 0.000000 3.645554 1.551152 0.000000 3.657877 2.456926 1.556997 0.000000 2.486478 2.514083 2.446597 1.548548 0.000000 1.254976 1.544861 2.436820 2.444110 1.537554 0.000000 3.010708 1.544572 2.639007 3.865163 3.792432 2.578148 0.000000 4.470664 2.576038 3.250783 4.705246 5.029514 3.952805 1.543311 0.000000 2.894844 1.114517 2.179168 2.857332 3.067223 2.134349 2.167479 2.766361 0.000000 4.007159 2.185750 1.108604 2.198561 2.847561 2.899738 2.756770 3.387660 3.077724 0.000000 4.574481 2.227155 1.103221 2.225161 3.423439 3.396226 3.113861 3.200333 2.449060 1.784255 0.000000 4.570704 3.432242 2.226635 1.103315 2.223955 3.393537 4.709571 5.475335 3.911984 2.476896 2.714070 0.000000 4.058155 2.859734 2.195771 1.106711 2.190091 2.928582 4.374317 5.057289 2.823951 3.096335 2.472174 1.782336 0.000000 2.872255 3.141847 2.926220 2.205737 1.109340 2.150359 4.133080 5.443974 3.926223 2.905684 3.974778 2.459509 3.087166 0.000000 2.777878 3.362846 3.417069 2.253266 1.103576 2.192051 4.686557 5.934136 3.664413 3.924936 4.287057 2.808433 2.473199 1.776721 0.000000 3.270068 2.172857 2.850695 4.050806 3.876811 2.863613 1.108651 2.183472 3.082608 2.528965 3.473720 4.715128 4.788134 3.911458 4.863951 0.000000 2.676475 2.164313 3.551486 4.557056 4.177328 2.724915 1.106706 2.187633 2.524587 3.750584 4.085458 5.486094 4.981444 4.541891 4.911662 1.774296 0.000000 5.077993 2.857610 2.962214 4.505074 5.120958 4.330492 2.204260 1.105778 3.136492 2.968193 2.662235 5.105815 4.892415 5.482935 6.093870 2.552716 3.115831 0.000000 4.709754 2.842482 3.637661 4.960066 5.346516 4.232647 2.197674 1.106679 2.575208 4.060081 3.417918 5.822381 5.073931 5.946250 6.125004 3.109366 2.553297 1.786888 0.000000 5.097877 3.534518 4.248122 5.715902 5.924721 4.765086 2.196977 1.105259 3.782148 4.207825 4.235133 6.449969 6.132383 6.228694 6.842973 2.528878 2.529740 1.784834 1.786361 0.000000 C7H12O 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 0 100.07430000000001 AuxInfo=1/0/N:8,7,4,3,5,2,6,1/CRV:7.3,8.1/rA:20O1CCCCC3CCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 2.9792561 1.5912246 1.1031680 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= 2628 NPrTT= 13084 LenC2= 2578 LenP2D= 9500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.37D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -348.476840276279 -348.554826081066 -0.077985804787 -348.628634561983 -0.073808480917 -348.108388211268 0.520246350715 -348.646643191121 -0.538254979853 -348.700267564373 -0.053624373252 -348.700705993598 -0.000438429224 -348.700751177412 -0.000045183814 -348.700753415174 -0.000002237762 -348.700868876785 -0.000115461611 -348.700868882796 -0.000000006011 -348.700868903274 -0.000000020478 -348.700868928705 -0.000000025431 -348.700868929412 -0.000000000708 -348.700868929425 -0.000000000012 -348.700868929424 0.000000000001 -348.700868929 16 3.468788737543e+02 -1.568818660090e+03 4.945591270425e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15917565. IVT= 52462 IEndB= 52462 NGot= 939524096 MDV= 924563105 LenX= 924563105 LenY= 924551848 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= 5460 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15917044. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.59D-15 1.59D-09 XBig12= 8.55D+01 3.05D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.59D-15 1.59D-09 XBig12= 3.75D+01 1.33D+00. 60 vectors produced by pass 2 Test12= 3.59D-15 1.59D-09 XBig12= 4.84D-02 2.16D-02. 60 vectors produced by pass 3 Test12= 3.59D-15 1.59D-09 XBig12= 1.25D-05 3.34D-04. 24 vectors produced by pass 4 Test12= 3.59D-15 1.59D-09 XBig12= 5.74D-10 3.01D-06. 3 vectors produced by pass 5 Test12= 3.59D-15 1.59D-09 XBig12= 2.40D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 267 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.273 0.898 77.073 -1.154 0.144 59.964 114.779 0.889 135.874 -2.640 -0.605 102.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT434.800S 2017-06-19T15:37:42.000+02:00 -18.75373 -9.98325 -9.90884 -9.90449 -9.90421 -9.90109 -9.89485 -9.88454 -0.94891 -0.76681 -0.70207 -0.63982 -0.61893 -0.55012 -0.52206 -0.47084 -0.43183 -0.41017 -0.39954 -0.38219 -0.36957 -0.35987 -0.33860 -0.33652 -0.31114 -0.30684 -0.30474 -0.29334 -0.28377 -0.27890 -0.19402 -0.06298 0.07698 0.08960 0.09412 0.11344 0.11884 0.12595 0.13499 0.14682 0.15622 0.16434 0.16875 0.17842 0.18469 0.18991 0.20681 0.21387 0.22149 0.22724 0.24862 0.26708 0.27104 0.28010 0.29221 0.30276 0.30825 0.31947 0.34535 0.35958 0.39152 0.40060 0.41071 0.42661 0.43954 0.45848 0.46651 0.50344 0.51395 0.51877 0.54265 0.59194 0.62861 0.68766 0.78949 0.82383 0.85907 0.87937 0.90312 0.91532 0.95876 0.98494 1.00919 1.03997 1.05472 1.08354 1.08783 1.12539 1.13551 1.17430 1.18493 1.22868 1.33835 1.36517 1.41325 1.68145 22.41236 22.54605 22.56338 22.61485 22.65644 22.66156 22.67466 41.55080 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 O C C C C C C C H H H H H H H H H H H H -0.193926 -0.100631 -0.475367 -0.429218 -0.499208 0.110974 -0.402575 -0.703324 0.235690 0.205401 0.233812 0.224182 0.213057 0.238314 0.252813 0.202413 0.236429 0.221110 0.209197 0.220857 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.193926 0.135059 -0.036154 0.008021 -0.008081 0.110974 0.036268 -0.052160 0.00000 3.55771668e-02 -1.25764045e+00 2.29217484e-02 8.42731072e+01 8.98219907e-01 7.70733477e+01 -1.15387029e+00 1.44402876e-01 5.99639751e+01 -21.0976 -11.6373 -0.0011 -0.0007 -0.0003 8.8984 66.8315 93.4313 164.2880 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 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 66.3456 93.3650 164.2667 189.3857 240.4145 308.0613 359.6716 474.6595 526.9491 544.2341 604.4880 714.6895 767.5594 825.9556 875.9897 902.9731 919.3309 955.5005 985.0524 1019.3405 1034.7093 1075.7208 1139.0877 1153.0076 1155.2327 1178.6698 1202.4542 1239.6989 1260.7169 1267.9057 1293.8303 1300.1603 1317.1205 1334.6159 1390.9825 1427.1842 1469.0849 1471.7961 1477.5543 1480.7833 1485.3882 1653.3111 2931.5517 2974.1653 2980.2738 2985.7359 2986.9526 3001.6763 3036.1163 3066.4519 3068.2561 3071.2787 3074.5975 3080.1377 2.6291 2.2272 3.0059 1.6006 1.2191 3.8789 2.0895 2.8417 2.9374 3.2932 2.6438 2.6192 1.2037 1.9647 1.5388 2.1741 2.4785 1.4672 1.5090 1.4147 1.9046 2.4897 1.9207 2.3488 1.9028 1.7085 1.4751 1.4532 1.2389 1.3820 1.2557 1.3154 1.5625 1.5301 1.2145 1.0802 1.0704 1.0754 1.0593 1.0832 1.0618 12.3512 1.0801 1.0357 1.0621 1.0649 1.0660 1.0637 1.0994 1.0961 1.0974 1.1004 1.0993 1.1028 0.0068 0.0114 0.0478 0.0338 0.0415 0.2169 0.1593 0.3772 0.4806 0.5747 0.5692 0.7882 0.4178 0.7897 0.6957 1.0444 1.2342 0.7892 0.8627 0.8661 1.2014 1.6974 1.4683 1.8397 1.4962 1.3984 1.2566 1.3159 1.1602 1.3090 1.2385 1.3101 1.5971 1.6058 1.3845 1.2964 1.3611 1.3725 1.3626 1.3994 1.3803 19.8915 5.4691 5.3977 5.5580 5.5934 5.6038 5.6467 5.9711 6.0726 6.0870 6.1154 6.1228 6.1645 2.2457 1.5059 3.8647 0.4933 0.0473 2.4381 0.4205 4.9881 1.0593 3.7566 2.1642 1.2160 8.1230 16.3396 0.8022 5.4975 19.5627 3.0059 0.8665 1.4968 7.2119 7.6669 7.5231 60.0642 12.1571 0.7142 2.4143 12.8007 2.1746 5.0751 1.5321 0.6612 3.6734 6.0195 12.6898 20.3678 5.5790 10.5461 14.3897 1.1425 11.8836 164.5219 8.9858 32.1139 21.1794 23.4980 24.8668 36.8591 4.1575 16.1230 25.8388 51.9819 57.9345 49.9838 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.01 0.13 0.00 -0.03 0.08 -0.04 0.02 0.19 0.00 -0.02 -0.02 -0.06 0.01 -0.22 0.00 -0.01 0.01 0.03 0.00 -0.02 0.02 0.04 -0.14 -0.05 -0.14 0.07 -0.18 0.16 0.23 0.04 -0.04 0.36 -0.07 0.03 -0.02 0.16 -0.13 -0.02 -0.33 0.10 -0.29 0.07 -0.03 -0.46 0.12 -0.02 -0.01 -0.03 0.00 -0.02 0.08 0.03 -0.15 -0.07 0.07 -0.15 0.05 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