Gaussian 09 GINC-KIMIK2159 CBGUSER 000012083 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.08989999999994 0 1 AuxInfo=1/0/N:13,8,9,10,11,6,7,12,5,2,3,4,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:20OO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;;s5;s6;s6;s7s8;s7s9;s1s2s6;s1;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4736.inp" -scrdir="/scratch/" chk=000012083.chk nprocshared=12 mem=21GB #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 000012083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 13 13 13 12 13 12 5 5 7 8 9 12 10 11 10 14 11 15 16 17 18 19 20 1.3683 1.4316 1.2381 1.2549 1.2549 1.4197 1.3949 1.3949 1.4542 1.3948 1.3949 1.3948 1.0869 1.3948 1.0865 1.0871 1.0871 1.0931 1.094 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 4 8 8 9 5 5 10 6 6 10 6 6 11 7 7 8 7 7 9 1 1 2 1 1 1 18 18 19 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 4 7 7 9 12 12 10 11 11 10 14 14 11 15 15 8 16 16 9 17 17 2 6 6 18 19 20 19 20 20 116.8742 122.0112 118.9879 119.0009 119.9976 119.9748 120.0275 119.9998 120.0042 119.9959 119.9987 121.164 118.8373 119.9995 122.5355 117.465 120.0053 122.0155 117.9792 120.0028 121.9849 118.0123 123.977 111.5751 124.4478 108.149 110.1484 110.1522 108.8199 108.814 110.6963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 3 3 4 4 9 9 12 12 8 8 12 12 8 8 9 9 5 5 11 11 5 5 10 10 6 6 14 14 6 6 15 15 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 2 6 18 19 20 10 11 10 11 10 14 10 14 11 15 11 15 1 2 1 2 8 16 8 16 9 17 9 17 7 16 7 16 7 17 7 17 -0.0111 -179.9382 -179.9804 61.2111 -61.1768 0.0021 179.9231 179.9857 -0.0933 0.019 179.9926 -179.9263 0.0474 -0.0095 -179.984 179.9357 -0.0388 179.9466 0.02 0.0014 -179.9252 179.9305 -0.0671 0.0095 -179.9881 -179.921 0.0486 0.0 179.9696 -0.019 179.9787 -179.9933 0.0044 0.0 -179.9708 179.9758 0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 120 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= 4278 NPrTT= 22449 LenC2= 3895 LenP2D= 13678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.52D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01273 0.01372 0.01431 0.01907 0.01954 0.02111 0.02153 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.05701 0.08781 0.10128 0.10753 0.11382 0.14638 0.16000 0.16000 0.16013 0.16029 0.16353 0.21153 0.22003 0.23064 0.23907 0.24907 0.25000 0.25000 0.25012 0.25267 0.28258 0.32444 0.34354 0.34432 0.34731 0.35151 0.35169 0.35203 0.35358 0.40420 0.41983 0.42364 0.43630 0.46153 0.46482 0.46500 0.49524 0.51524 0.65503 0.81449 0.88320 RFO step: Lambda=-1.38994683D-06. 1 2 3 0.00221326 0.00000493 0.00000000 0.00000368 0.00000307 0.00000307 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 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 2.63428 2.80255 2.37087 2.43836 2.43871 2.81178 2.68181 2.68179 2.82718 2.66912 2.66856 2.65768 2.06786 2.65950 2.06477 2.06497 2.06502 2.07571 2.08381 2.08381 2.01656 2.16762 2.05754 2.05802 2.09915 2.05576 2.12827 2.07321 2.07312 2.13685 2.09880 2.07043 2.11395 2.09530 2.08148 2.10641 2.06671 2.08667 2.12980 2.06954 2.08507 2.12857 2.14985 1.95291 2.18040 1.82852 1.92206 1.92216 1.94205 1.94203 1.90611 0.00360 3.13798 -3.14141 1.05180 -1.05140 -0.00015 3.14146 3.14140 -0.00018 0.00017 -3.14158 -3.14135 0.00009 -0.00017 3.14158 3.14135 -0.00009 -3.13799 -0.00375 0.00368 3.13792 -3.14154 0.00004 0.00003 -3.14157 3.14155 -0.00002 -0.00003 3.14159 -0.00010 3.14150 -3.14153 0.00007 0.00009 -3.14153 3.14154 -0.00009 0.00007 0.00014 0.00015 0.00006 0.00005 0.00019 0.00006 0.00008 0.00017 0.00003 0.00005 0.00002 0.00002 0.00002 0.00002 0.00004 0.00003 0.00006 0.00002 0.00002 0.00000 0.00008 -0.00003 -0.00004 -0.00005 -0.00001 0.00007 0.00001 0.00002 -0.00003 0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00004 -0.00005 0.00004 0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00021 0.00021 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00021 0.00022 -0.00021 0.00022 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 0.00000 0.00001 -0.00009 -0.00026 -0.00010 0.00009 0.00010 -0.00032 -0.00008 -0.00011 -0.00006 -0.00011 -0.00012 -0.00008 -0.00005 -0.00011 -0.00008 -0.00006 -0.00005 -0.00011 -0.00002 -0.00002 0.00026 -0.00023 0.00012 0.00015 0.00001 -0.00003 0.00002 -0.00003 -0.00005 0.00007 0.00000 -0.00006 0.00006 0.00000 -0.00007 0.00007 -0.00006 -0.00008 0.00013 -0.00003 -0.00009 0.00012 -0.00030 0.00029 0.00002 0.00037 0.00012 0.00005 -0.00014 -0.00012 -0.00025 -0.00330 0.00331 0.00001 -0.00010 0.00011 -0.00005 -0.00007 0.00002 0.00001 -0.00016 -0.00002 -0.00022 -0.00008 0.00016 0.00003 0.00022 0.00009 -0.00329 0.00346 -0.00334 0.00340 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 0.00008 0.00007 -0.00006 -0.00007 -0.00009 -0.00007 0.00004 0.00007 0.00023 0.00070 0.00023 -0.00008 -0.00010 0.00076 0.00019 0.00023 0.00038 0.00015 0.00019 0.00008 0.00011 0.00011 0.00014 0.00015 0.00013 0.00026 0.00004 0.00004 -0.00039 0.00054 -0.00024 -0.00031 -0.00012 -0.00002 0.00014 0.00001 0.00005 -0.00006 0.00008 0.00010 -0.00018 0.00005 0.00009 -0.00013 0.00003 0.00017 -0.00020 0.00003 0.00019 -0.00022 0.00019 -0.00022 0.00003 -0.00027 -0.00026 -0.00026 0.00024 0.00024 0.00027 -0.00026 0.00026 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00015 0.00014 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00028 0.00026 -0.00029 0.00025 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00014 0.00044 0.00013 0.00001 0.00001 0.00044 0.00011 0.00012 0.00032 0.00004 0.00007 0.00000 0.00006 0.00001 0.00006 0.00009 0.00008 0.00015 0.00002 0.00002 -0.00013 0.00030 -0.00013 -0.00017 -0.00011 -0.00005 0.00016 -0.00002 0.00001 0.00001 0.00009 0.00004 -0.00012 0.00004 0.00002 -0.00006 -0.00003 0.00010 -0.00007 0.00000 0.00010 -0.00010 -0.00010 0.00007 0.00006 0.00011 -0.00013 -0.00022 0.00009 0.00012 0.00002 -0.00356 0.00357 -0.00001 -0.00012 0.00008 -0.00007 -0.00010 0.00017 0.00015 -0.00017 -0.00001 -0.00023 -0.00008 0.00017 0.00002 0.00024 0.00009 -0.00356 0.00372 -0.00363 0.00365 -0.00005 -0.00004 -0.00002 -0.00001 0.00005 0.00003 0.00003 0.00000 0.00009 0.00008 -0.00006 -0.00008 -0.00010 -0.00007 0.00005 0.00008 2.63443 2.80298 2.37100 2.43837 2.43871 2.81221 2.68192 2.68191 2.82750 2.66916 2.66863 2.65767 2.06792 2.65950 2.06483 2.06506 2.06510 2.07586 2.08383 2.08383 2.01643 2.16793 2.05741 2.05785 2.09905 2.05572 2.12842 2.07319 2.07313 2.13686 2.09889 2.07047 2.11382 2.09535 2.08149 2.10635 2.06668 2.08677 2.12973 2.06954 2.08518 2.12847 2.14974 1.95298 2.18046 1.82862 1.92193 1.92194 1.94214 1.94215 1.90614 0.00004 3.14156 -3.14142 1.05169 -1.05132 -0.00022 3.14137 3.14157 -0.00003 0.00000 3.14159 -3.14158 0.00000 0.00001 -3.14159 3.14159 0.00000 -3.14155 -0.00003 0.00005 3.14157 -3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00001 0.00000 -3.14159 -0.00001 3.14158 3.14159 -0.00001 -0.00001 3.14158 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000071 0.008364 0.002213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.540001e-06 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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 13 13 13 12 13 12 5 5 7 8 9 12 10 11 10 14 11 15 16 17 18 19 20 1.394 1.483 1.2546 1.2903 1.2905 1.4879 1.4192 1.4191 1.4961 1.4124 1.4121 1.4064 1.0943 1.4073 1.0926 1.0927 1.0928 1.0984 1.1027 1.1027 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 12 3 3 4 8 8 9 5 5 10 6 6 10 6 6 11 7 7 8 7 7 9 1 1 2 1 1 1 18 18 19 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 4 7 7 9 12 12 10 11 11 10 14 14 11 15 15 8 16 16 9 17 17 2 6 6 18 19 20 19 20 20 115.5404 124.1957 117.8884 117.9159 120.2727 117.7866 121.9407 118.786 118.7813 122.4327 120.2527 118.6271 121.1202 120.052 119.2598 120.6881 118.414 119.5575 122.0285 118.5758 119.4659 121.9583 123.1771 111.8936 124.9279 104.7664 110.1262 110.1317 111.2713 111.2702 109.2122 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 13 12 12 12 3 3 4 4 9 9 12 12 8 8 12 12 8 8 9 9 5 5 11 11 5 5 10 10 6 6 14 14 6 6 15 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 12 12 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 2 6 18 19 20 10 11 10 11 10 14 10 14 11 15 11 15 1 2 1 2 8 16 8 16 9 17 9 17 7 16 7 16 7 17 7 0.2063 179.7933 -179.9893 60.2639 -60.241 -0.0083 179.9926 179.9887 -0.0103 0.0097 180.0007 -179.9861 0.0049 -0.0095 -180.0009 179.9861 -0.0053 -179.7934 -0.215 0.211 179.7893 -179.9972 0.0023 0.0018 -179.9987 -180.0026 -0.001 -0.0016 -180.0001 -0.0058 179.9948 180.0035 0.004 0.0054 180.0038 179.9967 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.08989999999994 AuxInfo=1/0/N:13,8,9,10,11,6,7,12,5,2,3,4,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:20OO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;;s5;s6;s6;s7s8;s7s9;s1s2s6;s1;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.301900 0.000000 7.177855 6.972106 0.000000 6.778178 7.287132 2.195257 0.000000 6.297183 6.445142 1.254881 1.254940 0.000000 2.334601 2.384248 4.941086 4.941409 4.209509 0.000000 4.915052 5.048413 2.305896 2.306099 1.419727 2.789782 0.000000 3.633062 2.857616 4.121613 4.721648 3.713967 1.394866 2.415999 0.000000 2.656199 3.620024 4.721440 4.121987 3.713998 1.394925 2.415989 2.416001 0.000000 4.748917 4.250471 2.727519 3.569911 2.437511 2.415946 1.394834 1.394846 2.789675 0.000000 4.050775 4.796349 3.569821 2.727907 2.437593 2.415999 1.394866 2.789717 1.394837 2.415902 0.000000 1.368295 1.238127 6.367045 6.367617 5.663725 1.454217 4.243999 2.467244 2.467950 3.746365 3.746839 0.000000 1.431629 2.718923 8.573948 8.207205 7.721589 3.662908 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13228 0.85938 0.94553 0.87320 1.04571 1.15206 1.26073 0.20599 0.31964 0.46839 1.13250 0.85917 0.97494 0.85147 1.26312 1.11427 1.00958 0.38197 0.27306 0.37207 1.13268 0.85888 0.98626 0.92204 1.23219 1.04901 1.03733 0.36249 0.25541 0.35932 1.13268 0.85888 0.98618 0.92184 1.30235 0.97863 1.03775 0.40135 0.21683 0.35969 1.15952 0.83050 0.89826 0.58195 1.02899 0.96231 0.98182 0.17102 0.04520 0.30575 1.17430 0.81381 0.76347 0.42728 0.91218 0.94753 0.78144 -0.06008 -0.23260 0.22205 1.17430 0.81396 0.77404 0.29433 0.80426 0.97232 0.84273 -0.05893 -0.22264 0.21456 1.17436 0.81398 0.75478 0.56078 0.92889 0.96138 0.73765 0.05198 0.14237 0.20933 1.17436 0.81396 0.75475 0.56452 0.93783 0.95415 0.73603 0.03112 0.12407 0.21389 1.17435 0.81402 0.75588 0.55104 0.94561 0.94549 0.74104 0.09976 0.12144 0.21051 1.17435 0.81400 0.75538 0.54894 0.93634 0.95526 0.74017 0.07917 0.14224 0.21131 1.17451 0.81385 0.80584 0.18496 0.92943 0.81678 0.75010 0.06561 0.09501 0.16943 1.17428 0.81433 0.75145 0.65855 0.68517 0.99179 0.98916 0.04737 0.20183 0.19965 0.51203 0.20403 0.51280 0.20028 0.50977 0.19582 0.51023 0.19751 0.51534 0.24539 0.51342 0.24195 0.51344 0.24190 -4.8808 -1.5034 0.0021 5.1071 -85.9574 -72.8856 -73.5012 10.5854 0.0244 0.0109 -8.5093 4.5624 3.9469 10.5854 0.0244 0.0109 -147.1757 0.8418 -0.0092 6.5038 -32.9834 0.0356 6.0573 1.6228 0.0171 -0.0137 -3362.3289 -492.6173 -76.4195 160.4759 0.4460 19.6444 0.0042 -0.0691 -0.0098 -699.1509 -529.7233 -108.2875 0.1749 -0.0076 -11.0710 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.08989999999994 AuxInfo=1/0/N:13,8,9,10,11,6,7,12,5,2,3,4,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:20OO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;;s5;s6;s6;s7s8;s7s9;s1s2s6;s1;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.330543 0.000000 7.337088 7.060409 0.000000 6.947890 7.410010 2.280806 0.000000 6.459625 6.551009 1.290324 1.290508 0.000000 2.395168 2.441648 5.016748 5.016549 4.281443 0.000000 5.006405 5.090696 2.382216 2.382711 1.487930 2.793513 0.000000 3.696763 2.884922 4.178909 4.803481 3.779734 1.419153 2.421432 0.000000 2.768107 3.711897 4.805548 4.180366 3.781693 1.419144 2.424036 2.461407 0.000000 4.845260 4.290701 2.773336 3.652589 2.496584 2.450102 1.412438 1.406382 2.843142 0.000000 4.175450 4.888068 3.651871 2.773721 2.496268 2.448459 1.412139 2.839351 1.407344 2.475584 0.000000 1.394003 1.254612 6.472098 6.491327 5.776766 1.496080 4.288920 2.496358 2.549254 3.798030 3.832543 0.000000 1.483044 2.735186 8.764654 8.430783 7.926657 3.761306 6.462008 4.926642 4.250673 6.184888 5.657960 2.434203 0.000000 4.033500 2.540072 4.858184 5.785261 4.675829 2.167823 3.426259 1.094267 3.442173 2.183141 3.933229 2.665707 5.025433 0.000000 2.402687 4.015765 5.781506 4.850946 4.670964 2.173382 3.423912 3.445124 1.092631 3.935590 2.178083 2.762847 3.800001 4.332123 0.000000 5.833792 4.976603 2.426454 3.972396 2.691297 3.453570 2.170662 2.191354 3.935398 1.092734 3.453637 4.686398 7.112282 2.551480 5.027969 0.000000 4.843808 5.863263 3.970187 2.424945 2.689293 3.452094 2.169427 3.931604 2.191521 3.453052 1.092761 4.736195 6.298494 5.025675 2.543416 4.334933 0.000000 2.058235 3.799929 9.348483 8.762165 8.406232 4.452706 6.988791 5.739130 4.633525 6.902492 6.009140 3.312199 1.098416 5.969030 3.943906 7.890080 6.486124 0.000000 2.130916 2.719927 9.071365 8.878949 8.304671 4.110082 6.834791 5.132655 4.754677 6.436625 6.137685 2.725976 1.102707 5.093050 4.412926 7.299583 6.834954 1.816951 0.000000 2.130983 2.717186 9.066763 8.875262 8.300611 4.107879 6.831112 5.129054 4.752990 6.432506 6.135078 2.725893 1.102704 5.089306 4.412760 7.294965 6.832709 1.816936 1.797827 0.000000 2.5828560 0.3515628 0.3100619 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= 139 139 139 139 139 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= 4278 NPrTT= 22449 LenC2= 3882 LenP2D= 13532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.21D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -663.459939802194 -663.435741252033 0.024198550161 -661.247448968195 2.188292283837 -663.557610651445 -2.310161683250 -663.760793246962 -0.203182595517 -663.777713793048 -0.016920546086 -663.795874023030 -0.018160229983 -663.801686618596 -0.005812595565 -663.803855550069 -0.002168931473 -663.803910866881 -0.000055316812 -663.803971704799 -0.000060837918 -663.804008112012 -0.000036407213 -663.804046871080 -0.000038759068 -663.804051778555 -0.000004907475 -663.804107986998 -0.000056208443 -663.804107835323 0.000000151675 -663.804108136970 -0.000000301647 -663.804108150362 -0.000000013392 -663.804108223273 -0.000000072910 -663.804108235652 -0.000000012379 -663.804108236813 -0.000000001161 -663.804108236839 -0.000000000025 -663.804108236840 -0.000000000001 -663.804108237 23 6.618043849342e+02 -3.046600112062e+03 9.745587777326e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109650. IVT= 83390 IEndB= 83390 NGot= 2818572288 MDV= 2763986879 LenX= 2763986879 LenY= 2763965702 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92023823e+00 -5.91484127e-01 8.35833916e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.011722411 -0.018764391 0.000064827 -0.016352707 0.021847175 0.000018434 0.021999710 0.046195131 -0.000081568 0.013792783 -0.049295034 0.000009487 0.006386731 -0.000399711 0.000076510 0.001004262 -0.005776423 0.000024481 -0.026698424 0.002008607 -0.000059153 0.005365451 0.011105827 0.000003447 0.010203588 -0.014482002 0.000016148 0.000285143 0.018724882 0.000037851 -0.001497395 -0.017332826 0.000008341 -0.001665649 0.001461774 -0.000084403 -0.021055893 -0.002478191 -0.000044584 -0.005752724 0.002393691 -0.000000136 -0.006668302 0.000552097 0.000006003 0.007154653 0.000041145 -0.000007688 0.007117876 -0.001171365 0.000007709 0.003177230 -0.005876900 0.000002388 -0.004249154 0.005611940 -0.003066981 -0.004269589 0.005634573 0.003068885 0.049295034 0.012374836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -663.817884115527 -663.817927182060 -0.000043066533 -663.817925365029 0.000001817031 -663.817927636813 -0.000002271784 -663.817927606927 0.000000029886 -663.817927664375 -0.000000057448 -663.817927687836 -0.000000023461 -663.817927688148 -0.000000000312 -663.817927688177 -0.000000000029 -663.817927688178 -0.000000000001 -663.817927688 10 6.608924104160e+02 -3.017608928072e+03 9.607341693845e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109650. IVT= 83390 IEndB= 83390 NGot= 2818572288 MDV= 2763986879 LenX= 2763986879 LenY= 2763965702 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= 10440 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 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 -18.829434 -18.810873 -18.810849 -18.781172 -14.221253 -10.051435 -9.991733 -9.967306 -9.962515 -9.951599 -9.951382 -9.948895 -9.947973 -1.120298 -1.029736 -0.965134 -0.951515 -0.832687 -0.763430 -0.721296 -0.694286 -0.654314 -0.591916 -0.571678 -0.535612 -0.510040 -0.487992 -0.478900 -0.464734 -0.443630 -0.439603 -0.433099 -0.417644 -0.413855 -0.408314 -0.387837 -0.373051 -0.355095 -0.344971 -0.323961 -0.280777 -0.278469 -0.272198 -0.267458 -0.266473 -0.251305 -0.247929 -0.153238 -0.097185 -0.077311 -0.016611 0.023222 0.047805 0.077601 0.078662 0.092555 0.128556 0.129868 0.134718 0.137926 0.148576 0.157897 0.162048 0.174423 0.192731 0.201186 0.207782 0.223525 0.233684 0.241646 0.252647 0.263722 0.280570 0.289536 0.301325 0.302110 0.306196 0.324224 0.330149 0.340833 0.356967 0.363126 0.369183 0.378927 0.398797 0.409128 0.409672 0.425817 0.463941 0.470974 0.487815 0.500757 0.523381 0.534672 0.548073 0.586969 0.599430 0.625692 0.647162 0.657103 0.668515 0.676534 0.692047 0.713621 0.723403 0.756132 0.802839 0.808189 0.824056 0.833483 0.878737 0.883688 0.897231 0.923635 0.948104 0.988622 1.024224 1.028586 1.051733 1.072386 1.101987 1.178421 1.188668 1.249451 1.324378 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2.375432 2.141499 2.774174 2.003096 2.690845 2.303077 3.408140 2.528558 2.121424 1.996596 2.673650 2.535258 2.553106 2.689428 2.410896 2.334907 2.447688 2.429253 2.676590 2.360965 2.992029 2.759973 2.573516 2.788230 2.943082 2.902140 2.745430 3.085665 2.505334 2.926352 2.676362 2.868625 2.821263 2.678791 2.829756 2.801643 3.950239 3.003243 4.846743 5.058383 5.405796 5.359897 57.411116 57.409587 57.390871 57.407052 57.403143 57.390616 57.398442 57.382429 80.066863 105.851832 105.848906 105.840503 105.838643 6.608924104160D+02 PT776.600S 2017-04-17T01:59:25.000+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 O O O N C C C C C C C C H H H H H H H -0.262913 -0.232148 -0.195600 -0.196178 0.034684 0.250620 0.391052 -0.335495 -0.304678 -0.359139 -0.357173 0.194479 -0.513591 0.283943 0.286914 0.294405 0.292252 0.239265 0.244635 0.244666 0.00000 -10.05143 -9.99173 -9.96731 -9.96252 -9.95160 -9.95138 -9.94889 -9.94797 -1.12030 -1.02974 -0.96513 -0.95152 -0.83269 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13240 0.85929 0.95086 0.89370 1.01867 1.14101 1.25646 0.22090 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0.50965 0.20710 0.50569 0.20247 0.50588 0.20392 0.51257 0.25019 0.50918 0.24360 0.50916 0.24357 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N C C C C C C C C H H H H H H H -0.284003 -0.239533 -0.199914 -0.200846 0.027516 0.251769 0.388881 -0.321546 -0.303086 -0.346597 -0.342957 0.189017 -0.497983 0.282259 0.283249 0.291844 0.290203 0.237238 0.247217 0.247271 0.00000 -1.91295255e+00 -5.83343814e-01 -2.05235673e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8622 -1.4827 -0.0052 5.0833 -84.5145 -73.1662 -74.2168 9.6850 -0.0273 0.0036 -7.2153 4.1329 3.0824 9.6850 -0.0273 0.0036 -160.4600 0.8043 0.0966 6.4341 -32.0613 -0.0578 5.1374 2.1358 0.0282 0.0064 -3455.1293 -505.3607 -77.7777 148.2077 -1.7535 10.1929 0.0177 -1.0543 -0.0280 -723.6915 -555.8221 -110.8313 -0.0414 -0.4804 -13.5829 0 -663.8179277 6.729E-9 1.356E-4 -5.3644222,3.0727456,2.2916766,7.2005461,-0.0202776,0.0026925 C01 [X(C8H7N1O4)] -1.9129525 -0.5833438 -0.0020524 @ 0.000080737 -0.000033036 -0.000241622 -0.000094307 0.000120558 -0.000329042 -0.000006939 0.000075988 -0.000001537 -0.000022184 -0.000064930 -0.000002714 0.000223111 -0.000010779 0.000001942 0.000029181 -0.000023113 -0.000242597 -0.000129197 0.000020138 -0.000001552 0.000026975 -0.000005511 -0.000036753 0.000057336 -0.000020990 -0.000038288 -0.000006942 -0.000007719 0.000020964 -0.000010264 0.000007061 0.000024831 -0.000009048 -0.000047630 0.000856239 -0.000104290 0.000014216 -0.000017326 0.000009434 0.000033008 0.000002291 0.000002706 -0.000028266 0.000000622 -0.000000536 0.000047214 0.000001550 -0.000010305 -0.000041735 0.000001148 -0.000031441 -0.000059380 -0.000006556 -0.000013999 0.000006659 -0.000008428 0.000009971 0.000018245 0.000016828 174.08989999999994 AuxInfo=1/0/N:13,8,9,10,11,6,7,12,5,2,3,4,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:20OO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;;s5;s6;s6;s7s8;s7s9;s1s2s6;s1;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000012083 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.08989999999994 0 1 AuxInfo=1/0/N:13,8,9,10,11,6,7,12,5,2,3,4,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:20OO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;;s5;s6;s6;s7s8;s7s9;s1s2s6;s1;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7250.inp" -scrdir="/scratch/" chk=000012083-Freq.chk nprocshared=8 mem=31GB #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 000012083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 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| 0.000856 0.000136 0.008532 0.002875 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.716852e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 732.1644266303 144 340 144 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 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 0 174.08989999999994 AuxInfo=1/0/N:13,8,9,10,11,6,7,12,5,2,3,4,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:20OO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;;s5;s6;s6;s7s8;s7s9;s1s2s6;s1;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.330543 0.000000 7.337088 7.060410 0.000000 6.947890 7.410010 2.280806 0.000000 6.459624 6.551009 1.290325 1.290507 0.000000 2.395167 2.441647 5.016749 5.016549 4.281443 0.000000 5.006405 5.090697 2.382216 2.382710 1.487929 2.793514 0.000000 3.696762 2.884922 4.178909 4.803481 3.779733 1.419153 2.421432 0.000000 2.768107 3.711897 4.805548 4.180366 3.781692 1.419145 2.424037 2.461407 0.000000 4.845260 4.290701 2.773336 3.652589 2.496583 2.450102 1.412438 1.406382 2.843141 0.000000 4.175450 4.888069 3.651871 2.773720 2.496267 2.448460 1.412139 2.839350 1.407344 2.475583 0.000000 1.394003 1.254612 6.472098 6.491326 5.776766 1.496080 4.288921 2.496358 2.549254 3.798030 3.832544 0.000000 1.483045 2.735186 8.764654 8.430783 7.926657 3.761307 6.462009 4.926643 4.250674 6.184889 5.657960 2.434204 0.000000 4.033499 2.540073 4.858184 5.785261 4.675829 2.167823 3.426259 1.094267 3.442173 2.183141 3.933229 2.665707 5.025433 0.000000 2.402687 4.015765 5.781506 4.850945 4.670963 2.173382 3.423912 3.445124 1.092631 3.935590 2.178083 2.762848 3.800001 4.332124 0.000000 5.833791 4.976603 2.426454 3.972396 2.691298 3.453570 2.170662 2.191354 3.935398 1.092734 3.453637 4.686398 7.112282 2.551480 5.027969 0.000000 4.843808 5.863263 3.970188 2.424945 2.689293 3.452094 2.169427 3.931603 2.191520 3.453052 1.092761 4.736195 6.298494 5.025675 2.543415 4.334934 0.000000 2.058235 3.799929 9.348484 8.762165 8.406232 4.452707 6.988792 5.739131 4.633526 6.902492 6.009140 3.312200 1.098416 5.969030 3.943907 7.890080 6.486124 0.000000 2.130915 2.719927 9.071365 8.878949 8.304670 4.110081 6.834792 5.132655 4.754677 6.436625 6.137685 2.725976 1.102706 5.093050 4.412926 7.299583 6.834954 1.816950 0.000000 2.130983 2.717186 9.066763 8.875262 8.300611 4.107879 6.831112 5.129055 4.752990 6.432507 6.135079 2.725893 1.102704 5.089306 4.412760 7.294966 6.832708 1.816936 1.797828 0.000000 C8H7NO4 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 0 174.08989999999994 AuxInfo=1/0/N:13,8,9,10,11,6,7,12,5,2,3,4,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:20OO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;;s5;s6;s6;s7s8;s7s9;s1s2s6;s1;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 2.5828564 0.3515628 0.3100619 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= 4278 NPrTT= 22449 LenC2= 3882 LenP2D= 13532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.21D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -663.457388231333 -663.436876094968 0.020512136365 -661.191683965820 2.245192129148 -663.530150784646 -2.338466818826 -663.767137907043 -0.236987122397 -663.770018991775 -0.002881084733 -663.796919582437 -0.026900590662 -663.815109291665 -0.018189709228 -663.817669101372 -0.002559809707 -663.817786846149 -0.000117744777 -663.817823792482 -0.000036946333 -663.817837921222 -0.000014128740 -663.817865760150 -0.000027838928 -663.817879270862 -0.000013510712 -663.817923064256 -0.000043793395 -663.817922251203 0.000000813053 -663.817923097010 -0.000000845806 -663.817923042557 0.000000054453 -663.817923343409 -0.000000300852 -663.817923358450 -0.000000015041 -663.817923359699 -0.000000001249 -663.817923359775 -0.000000000075 -663.817923359781 -0.000000000006 -663.817923359789 -0.000000000008 -663.817923360 24 6.608924522145e+02 -3.017609052569e+03 9.607342503646e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109310. IVT= 83050 IEndB= 83050 NGot= 4160749568 MDV= 4106164499 LenX= 4106164499 LenY= 4106143322 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= 10440 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= 4160749220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 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= 7.24D-15 1.59D-09 XBig12= 4.48D+02 1.74D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.24D-15 1.59D-09 XBig12= 5.43D+02 4.41D+00. 60 vectors produced by pass 2 Test12= 7.24D-15 1.59D-09 XBig12= 1.45D+00 2.29D-01. 60 vectors produced by pass 3 Test12= 7.24D-15 1.59D-09 XBig12= 1.26D-03 5.07D-03. 54 vectors produced by pass 4 Test12= 7.24D-15 1.59D-09 XBig12= 1.81D-07 4.41D-05. 13 vectors produced by pass 5 Test12= 7.24D-15 1.59D-09 XBig12= 1.58D-11 6.66D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.59D-09 XBig12= 3.26D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 309 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.093 0.256 114.531 0.018 0.023 46.335 319.826 -6.674 322.083 0.063 0.138 67.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT478.500S 2017-04-17T02:00:33.000+02:00 -18.82943 -18.81087 -18.81085 -18.78117 -14.22125 -10.05143 -9.99173 -9.96731 -9.96252 -9.95160 -9.95138 -9.94889 -9.94797 -1.12030 -1.02973 -0.96513 -0.95151 -0.83269 -0.76343 -0.72130 -0.69429 -0.65431 -0.59192 -0.57168 -0.53561 -0.51004 -0.48799 -0.47890 -0.46473 -0.44363 -0.43960 -0.43310 -0.41764 -0.41385 -0.40831 -0.38784 -0.37305 -0.35509 -0.34497 -0.32396 -0.28078 -0.27847 -0.27220 -0.26746 -0.26647 -0.25130 -0.24793 -0.15324 -0.09718 -0.07731 -0.01661 0.02322 0.04781 0.07760 0.07866 0.09256 0.12856 0.12987 0.13472 0.13793 0.14858 0.15790 0.16205 0.17442 0.19273 0.20119 0.20778 0.22353 0.23368 0.24164 0.25265 0.26373 0.28057 0.28954 0.30132 0.30211 0.30620 0.32422 0.33015 0.34084 0.35697 0.36312 0.36919 0.37893 0.39880 0.40913 0.40968 0.42582 0.46394 0.47099 0.48782 0.50076 0.52339 0.53468 0.54808 0.58697 0.59943 0.62569 0.64716 0.65710 0.66852 0.67654 0.69205 0.71362 0.72340 0.75614 0.80284 0.80819 0.82405 0.83349 0.87874 0.88369 0.89723 0.92363 0.94810 0.98862 1.02422 1.02859 1.05172 1.07238 1.10198 1.17842 1.18866 1.24945 1.32437 1.36448 1.43648 1.53217 1.63935 1.71906 1.73272 22.22038 22.45089 22.48995 22.53637 22.54399 22.61709 22.68465 22.73658 31.33096 41.43789 41.48646 41.53182 41.54340 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 O O O N C C C C C C C C H H H H H H H -0.284007 -0.239540 -0.199920 -0.200851 0.027522 0.251796 0.388893 -0.321578 -0.303080 -0.346593 -0.342974 0.189032 -0.497979 0.282266 0.283243 0.291842 0.290208 0.237238 0.247213 0.247267 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 O N C C C C C C C C -0.284007 -0.239540 -0.199920 -0.200851 0.027522 0.251796 0.388893 -0.039312 -0.019837 -0.054751 -0.052766 0.189032 0.233740 0.00000 -1.92245823e+00 -5.51221995e-01 -7.81749969e-04 1.78092872e+02 2.55823924e-01 1.14531218e+02 1.75308306e-02 2.28787145e-02 4.63350278e+01 -8.2739 -0.0011 -0.0009 -0.0002 1.0472 3.4392 45.2014 64.0339 73.7234 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 45.1950 64.0255 73.7207 103.3585 118.6316 152.5737 228.6834 266.0683 272.3617 303.7762 409.5575 443.2172 459.5456 486.8897 516.8605 623.8617 653.7051 677.3748 685.6825 757.1386 764.8079 799.9501 864.4054 889.3300 918.5117 1004.8605 1006.4308 1012.0101 1072.4798 1089.3867 1108.8270 1114.6676 1151.6944 1176.6522 1215.6739 1252.7452 1292.2891 1368.1017 1406.0199 1414.8144 1425.0892 1453.2139 1462.4846 1475.9794 1591.6180 1610.5229 1628.5646 3008.3437 3111.3143 3155.4149 3164.8355 3176.7393 3188.9951 3194.4677 7.5511 5.6757 4.2370 1.2064 5.2707 3.9873 6.5004 6.7030 9.2475 4.8806 2.8829 7.3321 4.0537 8.4779 6.2368 7.1185 6.1920 7.7586 3.9204 7.0646 5.0807 7.9767 1.2437 1.6724 8.0591 1.3450 3.2150 1.3692 4.4342 3.2477 1.3293 1.2645 1.4873 1.2448 6.9777 4.9280 1.2613 7.8599 8.4498 4.4786 1.1871 1.0490 1.0511 2.4495 8.5568 6.3901 9.7785 1.0296 1.1047 1.1049 1.0903 1.0891 1.0958 1.0974 0.0091 0.0137 0.0136 0.0076 0.0437 0.0547 0.2003 0.2796 0.4042 0.2654 0.2849 0.8486 0.5044 1.1841 0.9816 1.6324 1.5590 2.0974 1.0860 2.3861 1.7510 3.0075 0.5475 0.7793 4.0060 0.8001 1.9187 0.8262 3.0050 2.2708 0.9630 0.9257 1.1623 1.0154 6.0757 4.5567 1.2411 8.6677 9.8419 5.2819 1.4204 1.3052 1.3246 3.1440 12.7714 9.7655 15.2802 5.4902 6.3007 6.4817 6.4340 6.4754 6.5656 6.5977 0.4973 0.3321 1.0581 1.6064 0.3873 10.0818 9.0818 0.7205 0.3751 16.5639 0.0046 0.9647 1.1258 7.8528 1.5425 0.2839 0.0160 2.1984 60.3729 26.8548 4.1774 17.7639 0.6521 56.8592 6.5997 0.2679 24.5438 0.0001 180.5304 12.4357 11.5612 0.0141 54.0897 7.2502 404.6101 171.0641 0.9362 86.3365 9.4581 65.6059 24.8731 15.7285 11.3217 3.6261 36.1927 4.5779 144.6814 32.0136 23.0916 13.4931 1.1636 1.0055 0.5818 0.5812 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.20 0.00 0.00 -0.30 0.00 0.00 0.39 0.00 0.00 -0.23 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 -0.12 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