Gaussian 09 GINC-KIMIK2072 CBGUSER 000219225 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:12,10,11,9,6,7,13,5,4,8,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,9.3,10.3,11.1,12.1/rA:22OO1N1C3CC3C3C3CC3C3C3C2HHHHHHHHH/rB:;;;s1;s4;s4;s1s2s4;s5;s6;s7;s10s11;s3s9;s5;s5;s6;s7;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25429.inp" -scrdir="/scratch/" chk=000219225.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 11 12 5 8 8 13 6 7 8 9 14 15 10 16 11 17 13 18 19 12 20 12 21 22 1.4523 1.3859 1.2112 1.1554 1.4053 1.4033 1.4783 1.5312 1.1069 1.1061 1.3958 1.0934 1.3968 1.0937 1.4505 1.1227 1.1166 1.3999 1.0894 1.3992 1.0895 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 7 1 1 1 9 9 14 4 4 10 4 4 11 1 1 2 5 5 5 13 13 18 6 6 12 7 7 12 10 10 11 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 8 7 8 8 9 14 15 14 15 15 10 16 16 11 17 17 2 4 4 13 18 19 18 19 19 12 20 20 12 21 21 11 22 22 117.7381 120.385 118.0865 121.5274 110.926 101.1782 108.8369 113.1848 111.1714 111.0696 119.628 119.6382 120.7337 119.6063 119.7293 120.6643 120.5458 110.4953 128.9588 112.4555 109.2825 109.8205 110.0378 110.0125 104.9614 120.0184 119.9288 120.0527 120.0563 119.8741 120.0695 120.3058 119.832 119.8622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 3 3 13 13 9 9 7 7 -1 -2 180.1439 estimate D2E/DX2|estimate D2E/DX2 179.891 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 8 8 8 5 5 7 7 8 8 6 6 8 8 6 6 7 7 1 1 1 14 14 14 15 15 15 4 4 16 16 4 4 17 17 6 6 20 20 7 7 21 21 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 5 5 5 8 8 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 9 14 15 2 4 10 16 10 16 11 17 11 17 1 2 1 2 13 18 19 13 18 19 13 18 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 22 73.4393 -166.2152 -49.1757 -0.067 179.8422 -0.1719 179.7199 -179.7991 0.0927 0.1095 -179.7783 179.7236 -0.1642 -172.555 7.3444 7.8223 -172.2783 68.247 -54.2585 -168.8931 -44.6798 -167.1853 78.1801 -170.5017 66.9928 -47.6418 0.121 -179.9767 -179.7696 0.1327 0.0036 -179.8908 179.8904 -0.004 -0.0089 179.9184 -179.911 0.0163 -0.054 -179.9813 179.8402 -0.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4304 LenP2D= 14918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.78D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00752 0.00997 0.01727 0.01890 0.02037 0.02075 0.02086 0.02094 0.02103 0.02108 0.02112 0.02121 0.05117 0.05163 0.05695 0.05966 0.06076 0.07610 0.08366 0.11519 0.13892 0.15673 0.15989 0.16000 0.16000 0.16002 0.16011 0.16294 0.21992 0.22000 0.22463 0.23063 0.23561 0.24342 0.24922 0.25274 0.29177 0.30187 0.31481 0.31935 0.32939 0.33006 0.34365 0.34418 0.34690 0.34768 0.34876 0.34919 0.37939 0.40911 0.41437 0.41758 0.45133 0.45546 0.45820 0.46824 0.50237 0.84909 1.24176 RFO step: Lambda=-2.59224752D-08. 1 2 0.00143080 0.00000076 0.00000053 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.79653 2.66152 2.37560 2.25403 2.68363 2.68331 2.80965 2.92169 2.07905 2.08612 2.66299 2.06924 2.66526 2.06609 2.78252 2.08770 2.09285 2.67576 2.06951 2.67492 2.06950 2.07069 2.01888 2.09576 2.05764 2.12976 1.94508 1.82099 1.91022 1.94991 1.90069 1.93611 2.09327 2.07223 2.11768 2.08923 2.08334 2.11060 2.12952 1.95688 2.19678 1.97811 1.90736 1.89294 1.91602 1.89683 1.86930 2.09414 2.09360 2.09544 2.09746 2.09121 2.09451 2.09650 2.09345 2.09323 3.14530 3.14494 1.39543 -2.78087 -0.70799 0.01050 -3.13563 -0.00317 3.13781 -3.13912 0.00186 0.00141 -3.13488 3.13712 0.00083 -3.09456 0.04228 0.05279 -3.09356 1.08014 -1.06278 -3.09503 -0.94940 -3.09232 1.15862 -3.09405 1.04622 -0.98603 0.00255 -3.14034 -3.13841 0.00188 0.00096 -3.13801 3.13716 -0.00181 -0.00019 3.13940 -3.14048 -0.00089 -0.00157 -3.14117 3.13739 -0.00220 0.00004 0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00000 -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 -0.00001 0.00003 -0.00002 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 -0.00001 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 -0.00002 -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 0.00000 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 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 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 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00006 0.00000 0.00001 0.00002 -0.00020 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00021 0.00003 -0.00023 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00005 -0.00004 -0.00004 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00012 0.00001 -0.00002 0.00004 -0.00003 -0.00003 0.00009 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00012 -0.00001 -0.00003 0.00004 -0.00008 0.00010 0.00001 0.00006 -0.00008 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00010 -0.00009 0.00003 0.00000 -0.00005 0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00008 -0.00028 -0.00019 -0.00014 -0.00041 -0.00055 0.00008 0.00009 -0.00003 -0.00003 0.00002 0.00004 0.00013 0.00016 -0.00138 -0.00152 -0.00149 -0.00164 0.00029 0.00024 0.00024 0.00018 0.00013 0.00013 0.00021 0.00015 0.00015 -0.00012 -0.00009 -0.00013 -0.00010 -0.00007 -0.00005 -0.00009 -0.00007 0.00006 0.00007 0.00003 0.00004 0.00003 0.00003 0.00001 0.00001 0.00011 0.00000 -0.00004 0.00003 -0.00002 -0.00003 0.00010 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00012 -0.00001 -0.00003 0.00004 -0.00010 0.00011 0.00000 0.00007 -0.00007 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00010 -0.00009 0.00004 0.00000 -0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00013 0.00015 -0.00028 -0.00018 -0.00013 -0.00061 -0.00051 0.00007 0.00009 -0.00006 -0.00004 0.00003 0.00005 0.00016 0.00019 -0.00159 -0.00149 -0.00172 -0.00162 0.00027 0.00022 0.00023 0.00015 0.00010 0.00011 0.00016 0.00011 0.00012 -0.00012 -0.00009 -0.00014 -0.00011 -0.00008 -0.00007 -0.00010 -0.00009 0.00007 0.00008 0.00004 0.00005 0.00004 0.00003 0.00002 0.00001 2.79664 2.66151 2.37556 2.25406 2.68361 2.68329 2.80975 2.92168 2.07907 2.08609 2.66298 2.06924 2.66523 2.06609 2.78253 2.08772 2.09283 2.67574 2.06951 2.67490 2.06950 2.07069 2.01901 2.09575 2.05762 2.12981 1.94498 1.82109 1.91021 1.94998 1.90062 1.93611 2.09328 2.07223 2.11767 2.08924 2.08334 2.11060 2.12951 1.95698 2.19669 1.97815 1.90736 1.89291 1.91604 1.89680 1.86931 2.09413 2.09361 2.09544 2.09747 2.09121 2.09450 2.09649 2.09346 2.09323 3.14517 3.14509 1.39515 -2.78106 -0.70812 0.00989 -3.13615 -0.00309 3.13791 -3.13917 0.00183 0.00144 -3.13483 3.13728 0.00101 -3.09615 0.04079 0.05107 -3.09518 1.08041 -1.06256 -3.09480 -0.94924 -3.09221 1.15873 -3.09389 1.04633 -0.98591 0.00243 -3.14043 -3.13855 0.00177 0.00087 -3.13808 3.13706 -0.00189 -0.00012 3.13948 -3.14044 -0.00084 -0.00154 -3.14114 3.13741 -0.00219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.005015 0.001431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.246944e-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 R21 R22 1 1 2 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 11 12 5 8 8 13 6 7 8 9 14 15 10 16 11 17 13 18 19 12 20 12 21 22 1.4799 1.4084 1.2571 1.1928 1.4201 1.4199 1.4868 1.5461 1.1002 1.1039 1.4092 1.095 1.4104 1.0933 1.4724 1.1048 1.1075 1.416 1.0951 1.4155 1.0951 1.0958 -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 5 6 6 7 1 1 1 9 9 14 4 4 10 4 4 11 1 1 2 5 5 5 13 13 18 6 6 12 7 7 12 10 10 11 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 8 7 8 8 9 14 15 14 15 15 10 16 16 11 17 17 2 4 4 13 18 19 18 19 19 12 20 20 12 21 21 11 22 22 115.6736 120.0784 117.8944 122.0264 111.4449 104.3348 109.4474 111.7215 108.9018 110.9307 119.9356 118.7302 121.3342 119.7041 119.3667 120.9285 122.0123 112.121 125.8662 113.3373 109.2839 108.4575 109.7799 108.6804 107.1032 119.9853 119.9546 120.0601 120.1756 119.8178 120.0064 120.1207 119.9458 119.9334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 3 13 9 7 -1 180.2125 -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 8 8 8 5 5 7 7 8 8 6 6 8 8 6 6 7 7 1 1 1 14 14 14 15 15 15 4 4 16 16 4 4 17 17 6 6 20 20 7 7 21 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 5 5 5 8 8 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 9 14 15 2 4 10 16 10 16 11 17 11 17 1 2 1 2 13 18 19 13 18 19 13 18 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 79.9521 -159.3323 -40.5648 0.6017 -179.6586 -0.1815 179.7834 -179.8582 0.1067 0.0806 -179.6155 179.7436 0.0474 -177.3053 2.4224 3.0247 -177.2477 61.8875 -60.8928 -177.3322 -54.3964 -177.1767 66.3839 -177.2758 59.9438 -56.4955 0.1463 -179.9282 -179.8177 0.1078 0.0549 -179.7949 179.7462 -0.1036 -0.011 179.8745 -179.9364 -0.0509 -0.0902 -179.9757 179.7592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 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 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 N 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 1.13232 0.85934 0.94533 0.88754 0.99595 1.22032 1.23130 0.17437 0.40030 0.42322 1.13243 0.85923 0.97021 0.84083 1.28510 1.06984 1.06156 0.41962 0.23677 0.35124 1.16035 0.82966 0.94812 0.72153 0.84404 1.06156 0.84173 0.20696 0.16394 0.20691 1.17430 0.81388 0.75451 0.44746 0.89519 0.91021 0.82928 -0.06387 -0.14542 0.16201 1.17441 0.81417 0.75048 0.61010 0.71845 0.95885 0.91160 0.05913 0.18662 0.10912 1.17438 0.81400 0.75544 0.54874 0.91619 0.93240 0.76992 0.04052 0.19575 0.20823 1.17438 0.81398 0.75598 0.55788 0.95180 0.89944 0.76609 0.12386 0.07986 0.20559 1.17454 0.81380 0.80793 0.19961 0.88372 0.84397 0.76146 0.06843 0.11543 0.13479 1.17419 0.81427 0.72613 0.64320 0.94440 0.86108 0.90620 0.18604 0.10333 0.10436 1.17438 0.81413 0.75661 0.50895 0.93524 0.90307 0.78544 0.10590 0.02038 0.21583 1.17438 0.81412 0.75637 0.50911 0.91384 0.92503 0.78454 -0.04652 0.17038 0.21879 1.17442 0.81413 0.76054 0.51316 0.93830 0.90418 0.76735 0.12054 0.03993 0.18924 1.17459 0.81385 0.78436 0.29054 0.80201 0.93940 0.80692 0.19797 0.11598 0.20332 0.51123 0.25009 0.50962 0.24679 0.51234 0.22049 0.51109 0.21132 0.49214 0.20960 0.49785 0.24826 0.51788 0.24343 0.51767 0.24368 0.51769 0.24475 -1.7474 1.7202 -1.8093 3.0473 -65.8657 -79.8390 -77.7042 15.5041 -7.4272 4.9862 8.6039 -5.3693 -3.2345 15.5041 -7.4272 4.9862 -64.4013 0.7019 -52.5128 -34.0281 52.9495 -31.1277 -2.4600 11.0388 -34.7665 10.0520 -2876.9743 -707.7062 -307.9735 160.2644 -256.3412 -18.8362 14.5521 -145.3168 2.3538 -646.9807 -595.8202 -175.6418 87.3855 -75.4536 -7.3028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:12,10,11,9,6,7,13,5,4,8,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,9.3,10.3,11.1,12.1/rA:22OO1N1C3CC3C3C3CC3C3C3C2HHHHHHHHH/rB:;;;s1;s4;s4;s1s2s4;s5;s6;s7;s10s11;s3s9;s5;s5;s6;s7;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332613 0.000000 3.821463 5.249658 0.000000 2.402352 2.445625 5.465690 0.000000 1.479857 2.729150 3.572078 3.762877 0.000000 3.706746 2.897781 6.646927 1.420115 4.931674 0.000000 2.772802 3.714260 5.396313 1.419949 4.251972 2.460538 0.000000 1.408414 1.257111 4.732233 1.486805 2.445319 2.490573 2.542835 0.000000 2.500676 3.209777 2.665219 4.469415 1.546091 5.525657 5.008706 3.177327 0.000000 4.851374 4.305817 7.592328 2.449462 6.187613 1.409191 2.835007 3.791280 6.788638 0.000000 4.182979 4.890727 6.527651 2.447490 5.662283 2.830570 1.410392 3.824976 6.375723 2.453604 0.000000 5.041884 5.128931 7.541195 2.825531 6.493732 2.446466 2.449464 4.311659 7.152470 1.415951 1.415506 0.000000 3.016844 4.250167 1.192782 4.864499 2.522332 6.023685 5.053182 3.888099 1.472445 7.118607 6.320163 7.246869 0.000000 2.050999 3.751521 3.628703 4.435213 1.100188 5.710237 4.639689 3.295542 2.204511 6.875442 6.018697 7.006742 2.774476 0.000000 2.120486 2.450788 4.576523 4.019242 1.103929 4.986867 4.757962 2.593652 2.171373 6.319761 6.141508 6.810073 3.453208 1.815717 0.000000 4.048088 2.559534 6.982860 2.170413 5.035600 1.094997 3.443402 2.665647 5.533445 2.188541 3.925319 3.448063 6.233218 5.933029 4.892455 0.000000 2.406950 4.017384 4.722287 2.175840 3.802797 3.446344 1.093330 2.761775 4.596886 3.928239 2.183959 3.446053 4.472414 3.973223 4.485798 4.336448 0.000000 2.756713 2.662269 3.213504 4.191561 2.176941 5.027250 4.963501 2.918558 1.104764 6.319725 6.268649 6.852881 2.118863 3.103974 2.496710 4.887531 4.781836 0.000000 3.440114 3.945607 3.195246 5.485944 2.168212 6.495435 6.066854 4.114362 1.107487 7.801299 7.449093 8.217514 2.106946 2.568246 2.462747 6.402727 5.625085 1.779518 0.000000 5.829010 4.969991 8.542894 3.442495 7.100744 2.174003 3.930142 4.663606 7.650364 1.095138 3.445769 2.181220 8.044277 7.844957 7.138352 2.525477 5.023376 7.083945 8.630715 0.000000 4.824636 5.851671 6.805741 3.440292 6.276270 3.925692 2.173608 4.712561 6.992201 3.445465 1.095132 2.180238 6.758780 6.478321 6.857814 5.020437 2.516906 7.002801 8.060290 4.349911 0.000000 6.110279 6.203767 8.463157 3.921295 7.571358 3.438484 3.440842 5.407359 8.218455 2.180509 2.179975 1.095764 8.245959 8.049765 7.899046 4.355871 4.351736 7.915443 9.291747 2.511498 2.509958 0.000000 1.6043176 0.4130030 0.3610793 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= 145 145 146 146 146 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4289 LenP2D= 14820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.06D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -590.670747203785 -590.635510921773 0.035236282012 -590.802334305322 -0.166823383548 -590.843171443889 -0.040837138567 -590.878482384945 -0.035310941056 -590.880669697026 -0.002187312081 -590.880793038021 -0.000123340995 -590.880821434691 -0.000028396670 -590.880827950976 -0.000006516285 -590.880713513313 0.000114437663 -590.880713516130 -0.000000002817 -590.880713668972 -0.000000152842 -590.880713737302 -0.000000068330 -590.880713760181 -0.000000022879 -590.880713761212 -0.000000001031 -590.880713761273 -0.000000000061 -590.880713761266 0.000000000008 -590.880713761270 -0.000000000005 -590.880713761 18 5.886238451460e+02 -2.798977945527e+03 9.091654685139e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.87465873e-01 6.76759280e-01 -7.11831681e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.002794405 -0.020097074 -0.009562721 0.003731975 0.063113242 0.030874209 0.019184372 -0.080015576 0.021520838 0.004152032 0.007714683 0.002697571 0.002446441 0.001405405 -0.012098185 -0.000346089 0.009278358 0.004286923 0.008816463 -0.008114576 -0.005366567 -0.008450705 -0.047611994 -0.022762844 0.001411891 0.020249909 0.009954564 -0.008064701 0.005724717 0.003780605 0.000835870 -0.009178426 -0.003682808 -0.010895513 -0.005532124 -0.000114934 -0.014858212 0.068128023 -0.016323642 0.005059360 0.006269648 0.003457670 0.003268721 -0.000190055 0.001915659 0.001332138 0.001110341 0.000246913 -0.000306893 0.000843277 0.000421821 0.005564593 -0.004566476 -0.007704030 -0.003392770 -0.005030555 -0.001539786 -0.003319218 0.001747832 0.001258428 -0.000206563 -0.003560132 -0.001244058 -0.003168788 -0.001688448 -0.000015627 0.080015576 0.018400943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -590.891247246600 -590.891317215689 -0.000069969089 -590.891317769527 -0.000000553838 -590.891318242274 -0.000000472747 -590.891318421086 -0.000000178812 -590.891318424583 -0.000000003497 -590.891318425609 -0.000000001027 -590.891318425681 -0.000000000071 -590.891318425698 -0.000000000018 -590.891318425699 0.000000000000 -590.891318426 10 5.879494254228e+02 -2.778377673284e+03 8.993091389333e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819935 -18.772457 -14.018438 -10.041461 -9.983922 -9.959370 -9.954271 -9.937600 -9.927234 -9.924928 -9.924901 -9.923366 -9.923000 -1.020939 -0.943132 -0.841120 -0.796434 -0.748403 -0.708580 -0.692384 -0.642167 -0.583062 -0.561636 -0.527922 -0.500464 -0.468292 -0.450624 -0.439809 -0.435259 -0.418660 -0.404335 -0.398917 -0.390142 -0.385759 -0.373392 -0.335651 -0.329997 -0.324246 -0.312155 -0.303677 -0.300286 -0.293600 -0.271370 -0.245708 -0.243438 -0.242653 -0.097786 -0.053235 -0.019864 -0.013206 -0.007445 0.036131 0.071526 0.093135 0.094629 0.101352 0.114606 0.120522 0.127524 0.134525 0.149286 0.149587 0.158447 0.171004 0.182373 0.196003 0.200213 0.208990 0.224486 0.240618 0.250885 0.258468 0.265637 0.280114 0.287022 0.300533 0.311881 0.316543 0.321731 0.332260 0.342718 0.348664 0.356374 0.361458 0.366215 0.377553 0.383084 0.397098 0.400110 0.402139 0.418428 0.431312 0.454613 0.461560 0.470215 0.483991 0.496379 0.509021 0.532666 0.578927 0.597674 0.611856 0.614480 0.615775 0.646957 0.657486 0.693439 0.721782 0.733544 0.760468 0.812152 0.832725 0.854042 0.877975 0.894870 0.899593 0.922078 0.934204 0.946929 0.960164 1.030649 1.045317 1.087285 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1.463978 1.687973 1.688175 1.588270 2.058700 1.890556 1.697708 2.288650 1.635766 2.130966 1.626156 1.696787 1.666548 1.689761 1.999496 2.610556 2.150786 2.198024 2.690783 2.516106 1.999629 1.907083 2.431880 2.942517 2.386846 2.658348 2.630676 2.959638 2.919229 3.181741 3.101961 3.133826 3.104608 2.907319 2.981441 2.960364 2.950741 3.047754 2.980139 2.606953 2.720792 2.632079 2.787195 2.770971 2.903908 2.705671 2.858297 3.636980 3.101690 2.917340 5.055059 5.379148 57.410284 57.416003 57.408111 57.398791 57.405592 57.401849 57.382704 57.391018 57.396437 57.380730 80.061560 105.848608 105.839962 5.879494254228D+02 PT1088.200S 2017-11-28T06:07:35.000+01:00 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 O O N C C C C C C C C C C H H H H H H H H H -0.269979 -0.226839 0.015196 0.222450 -0.292928 -0.355577 -0.328851 0.196301 -0.463179 -0.219932 -0.220041 -0.221779 -0.128930 0.238676 0.243594 0.267175 0.277584 0.298264 0.253895 0.238688 0.238651 0.237558 0.00000 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0.269353 0.274464 0.294498 0.254645 0.235636 0.235173 0.234899 0.00000 -6.22086752e-01 6.53659548e-01 -6.93821809e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5812 1.6614 -1.7635 2.8932 -64.1456 -80.5925 -78.0357 16.3975 -7.7696 5.5592 10.1123 -6.3345 -3.7778 16.3975 -7.7696 5.5592 -58.1697 0.2453 -51.8220 -33.9806 53.8872 -30.3057 -2.7507 12.8490 -34.1368 10.4988 -2902.5077 -741.5470 -319.2287 163.7524 -274.2258 -19.5174 26.3388 -155.2955 12.0808 -660.8429 -612.2918 -182.5158 90.7024 -78.5512 -6.8910 0 -590.8913184 6.067E-9 1.456E-5 7.5182574,-4.7095674,-2.80869,12.1911048,-5.7765366,4.1331639 C01 [X(C10H9N1O2)] -0.6220868 0.6536595 -0.6938218 @ -0.000010935 0.000002356 0.000028547 -0.000008944 -0.000022956 -0.000012147 0.000006149 -0.000058564 0.000007000 -0.000037407 -0.000017416 0.000007345 0.000036433 0.000012318 -0.000023011 0.000012289 -0.000006726 0.000006813 -0.000015367 0.000014854 -0.000007033 0.000013435 0.000023065 0.000000367 -0.000007559 -0.000008606 -0.000003129 0.000000923 -0.000003939 0.000000586 -0.000002038 0.000016392 0.000003529 0.000004077 0.000007666 0.000001151 0.000001121 0.000049697 -0.000008457 0.000006576 -0.000000441 -0.000007896 0.000008314 -0.000011467 0.000001475 0.000000892 -0.000000157 -0.000000500 -0.000002425 0.000000027 0.000001704 -0.000001385 -0.000001404 0.000004328 -0.000002531 -0.000005776 -0.000004049 0.000002964 0.000001741 0.000004487 -0.000004249 0.000004474 -0.000001497 -0.000000332 0.000004863 0.000000389 166.11249999999995 AuxInfo=1/0/N:12,10,11,9,6,7,13,5,4,8,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,9.3,10.3,11.1,12.1/rA:22OO1N1C3CC3C3C3CC3C3C3C2HHHHHHHHH/rB:;;;s1;s4;s4;s1s2s4;s5;s6;s7;s10s11;s3s9;s5;s5;s6;s7;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000219225 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H9NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:12,10,11,9,6,7,13,5,4,8,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,9.3,10.3,11.1,12.1/rA:22OO1N1C3CC3C3C3CC3C3C3C2HHHHHHHHH/rB:;;;s1;s4;s4;s1s2s4;s5;s6;s7;s10s11;s3s9;s5;s5;s6;s7;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25999.inp" -scrdir="/scratch/" chk=000219225-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000200 0.000046 0.015413 0.004416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.053337e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 700.2277891820 148 348 148 46 46 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 22 22 22 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 0 166.11249999999995 AuxInfo=1/0/N:12,10,11,9,6,7,13,5,4,8,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,9.3,10.3,11.1,12.1/rA:22OO1N1C3CC3C3C3CC3C3C3C2HHHHHHHHH/rB:;;;s1;s4;s4;s1s2s4;s5;s6;s7;s10s11;s3s9;s5;s5;s6;s7;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332612 0.000000 3.821463 5.249658 0.000000 2.402352 2.445626 5.465691 0.000000 1.479858 2.729149 3.572079 3.762878 0.000000 3.706746 2.897782 6.646928 1.420115 4.931674 0.000000 2.772801 3.714259 5.396313 1.419948 4.251971 2.460538 0.000000 1.408413 1.257111 4.732233 1.486806 2.445319 2.490574 2.542834 0.000000 2.500676 3.209776 2.665219 4.469415 1.546091 5.525657 5.008705 3.177326 0.000000 4.851374 4.305817 7.592329 2.449462 6.187613 1.409191 2.835008 3.791281 6.788638 0.000000 4.182978 4.890727 6.527652 2.447489 5.662283 2.830570 1.410393 3.824976 6.375722 2.453604 0.000000 5.041884 5.128931 7.541195 2.825530 6.493731 2.446466 2.449464 4.311660 7.152470 1.415952 1.415506 0.000000 3.016844 4.250166 1.192782 4.864499 2.522332 6.023685 5.053181 3.888099 1.472445 7.118607 6.320163 7.246869 0.000000 2.051000 3.751521 3.628703 4.435213 1.100188 5.710238 4.639689 3.295542 2.204511 6.875443 6.018697 7.006743 2.774477 0.000000 2.120486 2.450788 4.576523 4.019243 1.103929 4.986868 4.757961 2.593651 2.171374 6.319762 6.141508 6.810073 3.453208 1.815717 0.000000 4.048088 2.559534 6.982860 2.170413 5.035599 1.094996 3.443401 2.665647 5.533445 2.188541 3.925319 3.448063 6.233218 5.933029 4.892455 0.000000 2.406950 4.017384 4.722288 2.175840 3.802797 3.446345 1.093330 2.761775 4.596886 3.928240 2.183959 3.446053 4.472415 3.973224 4.485798 4.336449 0.000000 2.756712 2.662268 3.213504 4.191561 2.176941 5.027250 4.963500 2.918558 1.104764 6.319726 6.268649 6.852881 2.118863 3.103974 2.496710 4.887531 4.781837 0.000000 3.440114 3.945607 3.195246 5.485944 2.168212 6.495434 6.066853 4.114361 1.107487 7.801299 7.449092 8.217514 2.106946 2.568246 2.462747 6.402726 5.625085 1.779517 0.000000 5.829010 4.969991 8.542894 3.442495 7.100743 2.174002 3.930141 4.663606 7.650364 1.095137 3.445768 2.181220 8.044277 7.844957 7.138352 2.525477 5.023375 7.083945 8.630715 0.000000 4.824636 5.851671 6.805741 3.440292 6.276270 3.925692 2.173608 4.712561 6.992201 3.445466 1.095132 2.180238 6.758780 6.478321 6.857814 5.020437 2.516906 7.002801 8.060290 4.349911 0.000000 6.110278 6.203768 8.463157 3.921294 7.571357 3.438484 3.440843 5.407359 8.218455 2.180510 2.179975 1.095764 8.245959 8.049765 7.899046 4.355871 4.351735 7.915443 9.291747 2.511498 2.509957 0.000000 C10H9NO2 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 0 166.11249999999995 AuxInfo=1/0/N:12,10,11,9,6,7,13,5,4,8,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,9.3,10.3,11.1,12.1/rA:22OO1N1C3CC3C3C3CC3C3C3C2HHHHHHHHH/rB:;;;s1;s4;s4;s1s2s4;s5;s6;s7;s10s11;s3s9;s5;s5;s6;s7;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6043178 0.4130030 0.3610793 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= 4656 NPrTT= 24171 LenC2= 4289 LenP2D= 14820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.06D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -590.685016109174 -590.595782876995 0.089233232179 -590.803584184164 -0.207801307169 -590.844537883264 -0.040953699101 -590.887069261928 -0.042531378664 -590.890858445666 -0.003789183738 -590.891224876008 -0.000366430342 -590.891326761197 -0.000101885189 -590.891342520448 -0.000015759251 -590.891344435380 -0.000001914932 -590.891347145015 -0.000002709635 -590.891347278587 -0.000000133572 -590.891347289518 -0.000000010931 -590.891347336715 -0.000000047196 -590.891347339644 -0.000000002929 -590.891347339866 -0.000000000223 -590.891347339895 -0.000000000028 -590.891347339910 -0.000000000016 -590.891347340 18 5.879492137234e+02 -2.778377360027e+03 8.993090097819e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.80D-15 1.45D-09 XBig12= 2.66D+02 1.08D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.80D-15 1.45D-09 XBig12= 1.55D+02 2.82D+00. 66 vectors produced by pass 2 Test12= 6.80D-15 1.45D-09 XBig12= 9.51D-01 1.14D-01. 66 vectors produced by pass 3 Test12= 6.80D-15 1.45D-09 XBig12= 7.10D-04 3.43D-03. 50 vectors produced by pass 4 Test12= 6.80D-15 1.45D-09 XBig12= 1.12D-07 5.53D-05. 8 vectors produced by pass 5 Test12= 6.80D-15 1.45D-09 XBig12= 1.00D-11 2.83D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.45D-09 XBig12= 8.73D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 324 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.048 -9.115 119.477 12.287 11.509 70.258 250.299 -22.552 270.325 29.603 40.960 120.986 (Enter /mnt/data/applications/G09/g09/l716.exe) PT724.500S 2017-11-28T06:10:43.000+01:00 -18.81994 -18.77246 -14.01844 -10.04146 -9.98392 -9.95937 -9.95428 -9.93760 -9.92724 -9.92493 -9.92491 -9.92337 -9.92301 -1.02094 -0.94313 -0.84112 -0.79644 -0.74840 -0.70858 -0.69238 -0.64217 -0.58306 -0.56164 -0.52792 -0.50047 -0.46829 -0.45063 -0.43981 -0.43526 -0.41866 -0.40433 -0.39892 -0.39014 -0.38576 -0.37339 -0.33566 -0.33000 -0.32425 -0.31216 -0.30368 -0.30029 -0.29360 -0.27137 -0.24571 -0.24344 -0.24265 -0.09779 -0.05323 -0.01986 -0.01321 -0.00744 0.03613 0.07153 0.09313 0.09463 0.10135 0.11460 0.12052 0.12752 0.13453 0.14928 0.14958 0.15844 0.17100 0.18238 0.19601 0.20021 0.20900 0.22448 0.24060 0.25088 0.25847 0.26564 0.28009 0.28700 0.30053 0.31187 0.31655 0.32173 0.33226 0.34271 0.34866 0.35637 0.36144 0.36621 0.37749 0.38310 0.39709 0.40011 0.40212 0.41842 0.43132 0.45459 0.46156 0.47020 0.48399 0.49637 0.50902 0.53266 0.57892 0.59765 0.61185 0.61448 0.61577 0.64692 0.65748 0.69343 0.72177 0.73355 0.76048 0.81215 0.83272 0.85405 0.87797 0.89486 0.89960 0.92208 0.93419 0.94693 0.96016 1.03061 1.04530 1.08728 1.10025 1.11307 1.14169 1.17906 1.23541 1.26315 1.26872 1.29402 1.32565 1.47339 1.67551 1.74874 22.25586 22.40537 22.46710 22.52886 22.53847 22.57423 22.61253 22.64916 22.66448 22.75676 31.47782 41.50463 41.54652 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 O O N C C C C C C C C C C H H H H H H H H H -0.274337 -0.259589 -0.013485 0.225273 -0.290826 -0.340559 -0.327954 0.203110 -0.450161 -0.216924 -0.215267 -0.218679 -0.110904 0.241759 0.249772 0.269387 0.274466 0.294536 0.254656 0.235629 0.235189 0.234907 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 N C C C C C C C C C C -0.274337 -0.259589 -0.013485 0.225273 0.200705 -0.071172 -0.053488 0.203110 0.099031 0.018705 0.019923 0.016228 -0.110904 0.00000 -6.22945705e-01 -7.16446176e-01 6.28055562e-01 1.53048497e+02 -9.11485598e+00 1.19476821e+02 1.22866758e+01 1.15089336e+01 7.02575955e+01 -4.9940 -0.0008 -0.0004 0.0005 2.6256 6.3655 31.0933 34.7101 63.7560 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 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 31.0446 34.7058 63.7503 106.9744 140.2739 171.8319 199.8890 306.7313 321.5717 371.0096 400.1821 402.4351 444.3530 466.1634 566.7349 613.5785 658.1218 682.0234 701.0435 756.4870 796.8456 818.5617 842.9673 864.7969 956.2616 967.9710 990.2737 996.7746 1010.0836 1016.7757 1030.6607 1053.5943 1061.5605 1087.5562 1175.1721 1184.2886 1212.6260 1244.1517 1252.5605 1317.3985 1328.9550 1367.7886 1390.8385 1438.8890 1443.1530 1448.1977 1478.4109 1584.3452 1611.1626 1622.7649 2206.0288 3005.1165 3037.5801 3068.3212 3125.5193 3132.8343 3145.3892 3157.1497 3168.7583 3181.3562 4.6780 8.9284 5.8656 4.7553 6.2022 4.2818 4.6815 4.1458 5.1272 3.5548 3.8105 2.8205 3.8425 6.5201 3.3824 6.4390 6.0268 5.0040 1.5949 5.2593 2.1913 4.0207 2.5652 1.2450 1.4197 3.4152 6.2516 1.3893 1.3330 3.1424 2.2055 3.2075 2.2847 1.6755 1.0583 1.1225 1.1929 2.7507 1.3267 1.3136 1.3378 1.2661 9.9976 2.2409 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