Gaussian 09 GINC-KIMIK2029 CBGUSER 000213001 EM64L-G09RevD.01 17-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 164.07519999999994 0 1 AuxInfo=1/0/N:10,8,9,7,11,12,5,6,3,4,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:24OOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s1s3s5;s2s4s6;s7;s8;s8;s9;s9;s10;s10;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8822.inp" -scrdir="/scratch/" chk=000213001.chk nprocshared=4 mem=7GB #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 000213001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 8 11 9 12 11 12 11 21 22 12 23 24 8 9 10 13 14 15 16 17 18 19 20 1.4614 1.3866 1.4613 1.3865 1.2124 1.2124 1.3888 1.0082 1.0096 1.3888 1.0082 1.0096 1.5368 1.5368 1.5261 1.1265 1.1051 1.1052 1.1051 1.1052 1.1005 1.0957 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 11 11 21 12 12 23 8 8 8 9 9 10 1 1 1 7 7 14 2 2 2 7 7 16 7 7 7 18 18 19 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 12 21 22 22 23 24 24 9 10 13 10 13 13 7 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 3 5 5 4 6 6 116.6358 116.639 120.4605 118.7072 116.9701 120.4737 118.7138 116.985 111.0016 111.1846 107.2985 111.1869 107.2982 108.6858 108.563 100.6129 109.2986 113.8128 113.2211 110.507 108.5681 100.608 109.3011 113.8062 113.2188 110.5135 111.2841 112.5377 111.287 106.7645 107.9294 106.7631 124.6016 108.4922 126.8959 124.6062 108.491 126.8926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 12 12 12 9 9 21 21 22 22 23 23 24 24 9 9 9 10 10 10 13 13 13 8 8 8 10 10 10 13 13 13 8 8 8 9 9 9 13 13 13 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 11 11 9 9 9 12 12 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 14 15 3 5 7 16 17 4 6 1 3 1 3 2 4 2 4 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 86.915 -153.3331 -37.0215 7.808 -171.0975 -86.911 153.3449 37.0275 -7.742 171.1661 -8.8599 172.2666 -166.074 15.0526 8.8569 -172.2668 166.1722 -14.9516 135.2954 24.1606 -103.1414 -100.3738 148.4914 21.1894 18.3493 -92.7854 139.9125 -135.3156 -24.1873 103.1159 100.3549 -148.5168 -21.2135 -18.3693 92.7589 -139.9378 178.1102 -62.1005 57.689 -57.6638 62.1254 -178.0851 60.2237 -179.987 -60.1975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 144 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 24 24 24 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= 23724 LenC2= 4282 LenP2D= 14680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.78D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00245 0.00280 0.00422 0.00881 0.01227 0.01837 0.01841 0.01842 0.01869 0.01944 0.03439 0.04535 0.05010 0.05026 0.05449 0.05472 0.05565 0.05687 0.06009 0.07141 0.07188 0.11280 0.11468 0.13696 0.14171 0.15037 0.15965 0.16000 0.16000 0.16000 0.16040 0.16151 0.16238 0.16765 0.22029 0.22186 0.24536 0.25000 0.25001 0.25007 0.26361 0.28616 0.28935 0.29958 0.30255 0.31095 0.33100 0.33117 0.33124 0.33224 0.33627 0.33980 0.34405 0.36811 0.38806 0.45553 0.46046 0.46146 0.46272 0.46630 0.47533 0.47931 0.49620 0.82713 0.98848 RFO step: Lambda=-5.44021461D-08. 1 2 3 0.00212490 0.00000207 0.00000000 0.00000149 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.80128 2.66940 2.80144 2.66938 2.37178 2.37175 2.60372 1.92171 1.91937 2.60375 1.92171 1.91937 2.91521 2.91509 2.91507 2.09494 2.08828 2.09034 2.08833 2.09032 2.08618 2.08889 2.08619 2.03162 2.03174 2.10232 2.07072 2.11000 2.10228 2.07075 2.11001 1.88603 1.95386 1.88162 1.95383 1.88137 1.90440 1.91617 1.83953 1.89575 1.94320 1.94685 1.91879 1.91564 1.83987 1.89579 1.94328 1.94698 1.91872 1.93069 1.93896 1.93075 1.88917 1.88361 1.88896 2.18372 1.89878 2.20067 2.18379 1.89872 2.20068 1.99446 -2.19413 -0.13855 0.03032 -3.11527 -1.99909 2.18948 0.13378 -0.03012 3.11543 -0.00454 3.13301 -3.12800 0.00955 0.00451 -3.13308 3.12803 -0.00956 2.99709 0.96682 -1.18377 -1.12665 3.12626 0.97568 0.96804 -1.06223 3.07037 -2.99351 -0.96308 1.18757 1.13021 -3.12255 -0.97190 -0.96430 1.06613 -3.06641 3.12713 -1.05747 1.04088 -1.03517 1.06340 -3.12143 1.04582 -3.13879 -1.04044 0.00005 -0.00001 0.00004 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00006 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00005 -0.00001 0.00005 0.00006 0.00006 -0.00004 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00006 0.00007 0.00005 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00005 -0.00001 0.00005 -0.00012 -0.00012 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00015 0.00004 -0.00001 0.00005 0.00000 0.00005 0.00020 -0.00021 0.00010 0.00006 -0.00018 0.00004 0.00019 -0.00021 0.00010 0.00006 -0.00016 0.00003 0.00002 -0.00008 0.00002 0.00003 -0.00001 0.00001 0.00009 -0.00002 -0.00007 0.00008 -0.00002 -0.00007 -0.00209 -0.00204 -0.00206 0.00027 0.00003 0.00184 0.00179 0.00182 -0.00018 -0.00005 0.00022 -0.00002 0.00018 -0.00006 -0.00015 -0.00002 -0.00010 0.00003 0.00010 0.00020 0.00023 0.00009 0.00019 0.00023 0.00018 0.00028 0.00031 0.00004 -0.00007 -0.00011 0.00005 -0.00006 -0.00009 -0.00005 -0.00015 -0.00019 0.00011 0.00011 0.00009 -0.00001 -0.00001 -0.00003 0.00006 0.00006 0.00004 0.00016 -0.00004 0.00014 -0.00004 0.00000 0.00000 0.00006 0.00000 -0.00001 0.00005 0.00000 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00014 -0.00014 0.00003 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00004 0.00000 0.00003 0.00000 0.00004 -0.00003 -0.00001 -0.00007 -0.00011 0.00010 -0.00003 0.00011 -0.00001 -0.00009 -0.00009 0.00011 -0.00003 0.00011 -0.00001 0.00005 -0.00001 0.00004 -0.00009 0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00004 -0.00003 0.00004 0.00011 0.00015 -0.00055 -0.00052 -0.00002 -0.00008 -0.00011 0.00060 0.00060 0.00014 0.00018 -0.00083 -0.00080 -0.00014 -0.00013 0.00085 0.00086 0.00073 0.00076 0.00057 0.00071 0.00074 0.00055 0.00069 0.00072 0.00053 -0.00078 -0.00084 -0.00064 -0.00076 -0.00082 -0.00062 -0.00075 -0.00081 -0.00061 -0.00011 -0.00004 0.00002 -0.00015 -0.00008 -0.00002 -0.00012 -0.00005 0.00001 0.00015 0.00001 0.00013 0.00001 0.00006 0.00006 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00004 0.00002 -0.00001 -0.00004 0.00000 -0.00004 0.00001 0.00004 -0.00005 0.00005 -0.00026 -0.00027 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00018 0.00005 0.00002 0.00005 0.00004 0.00002 0.00019 -0.00028 -0.00001 0.00015 -0.00021 0.00015 0.00018 -0.00030 0.00000 0.00017 -0.00019 0.00014 0.00001 -0.00003 0.00001 0.00007 -0.00010 0.00005 0.00007 0.00003 -0.00010 0.00008 0.00002 -0.00010 -0.00206 -0.00193 -0.00191 -0.00028 -0.00049 0.00182 0.00170 0.00170 0.00042 0.00055 0.00036 0.00015 -0.00065 -0.00086 -0.00029 -0.00015 0.00075 0.00089 0.00082 0.00096 0.00080 0.00080 0.00093 0.00078 0.00086 0.00100 0.00084 -0.00074 -0.00090 -0.00074 -0.00071 -0.00087 -0.00071 -0.00080 -0.00096 -0.00080 0.00000 0.00007 0.00011 -0.00016 -0.00009 -0.00005 -0.00007 0.00000 0.00005 2.80143 2.66941 2.80157 2.66939 2.37183 2.37181 2.60373 1.92172 1.91936 2.60376 1.92172 1.91936 2.91523 2.91513 2.91510 2.09492 2.08824 2.09034 2.08830 2.09032 2.08623 2.08884 2.08624 2.03136 2.03147 2.10230 2.07073 2.11003 2.10226 2.07076 2.11004 1.88585 1.95391 1.88164 1.95389 1.88141 1.90443 1.91636 1.83925 1.89574 1.94335 1.94664 1.91894 1.91582 1.83958 1.89579 1.94345 1.94679 1.91885 1.93070 1.93892 1.93077 1.88923 1.88351 1.88900 2.18380 1.89881 2.20057 2.18386 1.89874 2.20058 1.99241 -2.19607 -0.14046 0.03004 -3.11576 -1.99727 2.19119 0.13548 -0.02971 3.11598 -0.00418 3.13316 -3.12865 0.00869 0.00422 -3.13323 3.12878 -0.00867 2.99792 0.96778 -1.18296 -1.12585 3.12720 0.97646 0.96891 -1.06123 3.07122 -2.99425 -0.96399 1.18682 1.12950 -3.12342 -0.97261 -0.96510 1.06517 -3.06721 3.12714 -1.05740 1.04100 -1.03534 1.06331 -3.12148 1.04575 -3.13879 -1.04039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000015 0.007065 0.002125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.128154e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 8 11 9 12 11 12 11 21 22 12 23 24 8 9 10 13 14 15 16 17 18 19 20 1.4824 1.4126 1.4825 1.4126 1.2551 1.2551 1.3778 1.0169 1.0157 1.3778 1.0169 1.0157 1.5427 1.5426 1.5426 1.1086 1.1051 1.1062 1.1051 1.1061 1.104 1.1054 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 11 11 21 12 12 23 8 8 8 9 9 10 1 1 1 7 7 14 2 2 2 7 7 16 7 7 7 18 18 19 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 12 21 22 22 23 24 24 9 10 13 10 13 13 7 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 3 5 5 4 6 6 116.4033 116.4101 120.4542 118.6434 120.8941 120.4519 118.6454 120.8944 108.0618 111.9479 107.8088 111.9463 107.7945 109.1143 109.7883 105.3972 108.6185 111.3371 111.5461 109.9384 109.7581 105.417 108.6208 111.3419 111.5538 109.9344 110.6206 111.0941 110.6241 108.2412 107.9227 108.2292 125.118 108.7922 126.0893 125.1217 108.7884 126.0894 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 12 12 12 9 9 21 21 22 22 23 23 24 24 9 9 9 10 10 10 13 13 13 8 8 8 10 10 10 13 13 13 8 8 8 9 9 9 13 13 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 11 11 9 9 9 12 12 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 14 15 3 5 7 16 17 4 6 1 3 1 3 2 4 2 4 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 114.2743 -125.7145 -7.9384 1.737 -178.4918 -114.5396 125.4481 7.6652 -1.726 178.5008 -0.2603 179.5081 -179.2212 0.5472 0.2584 -179.512 179.2228 -0.5476 171.7207 55.3945 -67.8248 -64.552 179.1218 55.9024 55.4649 -60.8613 175.9193 -171.5153 -55.1806 68.0426 64.7565 -178.9088 -55.6856 -55.2502 61.0846 -175.6923 179.1716 -60.5887 59.6382 -59.3111 60.9286 -178.8446 59.9209 -179.8395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:10,8,9,7,11,12,5,6,3,4,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:24OOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s1s3s5;s2s4s6;s7;s8;s8;s9;s9;s10;s10;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.415466 0.000000 2.302505 5.764352 0.000000 5.763816 2.302530 6.323925 0.000000 2.252300 6.163764 2.328152 7.250072 0.000000 6.164673 2.252215 7.251774 2.328077 7.456726 0.000000 2.434593 2.434619 3.382949 3.382457 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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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13232 0.85939 0.94644 0.87075 1.12009 1.14438 1.18395 0.30642 0.32292 0.38742 1.13232 0.85939 0.94644 0.87073 1.12393 1.14235 1.18218 0.30982 0.32067 0.38623 1.13243 0.85927 0.96991 0.83142 1.17834 1.17457 1.06824 0.41054 0.40275 0.21879 1.13243 0.85927 0.96990 0.83142 1.17579 1.17578 1.06958 0.40966 0.40293 0.21953 1.15909 0.83134 0.82620 0.71330 1.07161 1.10912 0.97353 0.35104 0.39408 0.18204 1.15909 0.83135 0.82616 0.71323 1.07470 1.10755 0.97213 0.35497 0.39156 0.18074 1.17431 0.81412 0.73074 0.53395 0.84713 0.86802 0.91731 0.00065 0.03471 0.07939 1.17443 0.81409 0.74845 0.64721 0.81645 0.88697 0.88204 0.07089 0.14370 0.17352 1.17443 0.81409 0.74846 0.64718 0.82235 0.88601 0.87711 0.07333 0.14365 0.17114 1.17420 0.81429 0.72279 0.70884 0.95161 0.90890 0.87033 0.22891 0.21821 0.14265 1.17448 0.81439 0.80367 0.11544 0.81142 0.80340 0.87702 0.12383 0.13324 0.07292 1.17448 0.81439 0.80366 0.11538 0.81050 0.80369 0.87767 0.12498 0.13304 0.07194 0.50161 0.25819 0.51673 0.26921 0.50956 0.24826 0.51672 0.26924 0.50957 0.24828 0.51032 0.23493 0.51478 0.27957 0.51035 0.23500 0.49406 0.17762 0.49426 0.17815 0.49406 0.17759 0.49425 0.17810 -0.0386 0.8356 -4.3887 4.4677 -57.7024 -68.9356 -70.0182 0.0450 -0.1018 8.2926 7.8496 -3.3835 -4.4661 0.0450 -0.1018 8.2926 -3.4699 67.0635 -31.0202 0.1373 -20.8730 -96.6101 1.5055 20.9898 -7.5439 0.7320 -2291.1662 -402.7791 -393.8877 6.5596 8.6833 3.4253 -8.6047 10.7806 16.7006 -470.7321 -493.6159 -146.7640 128.1457 2.2927 -1.1194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:10,8,9,7,11,12,5,6,3,4,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:24OOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s1s3s5;s2s4s6;s7;s8;s8;s9;s9;s10;s10;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.929980 0.000000 2.368638 6.127801 0.000000 6.132609 2.368655 6.484597 0.000000 2.268868 6.981017 2.347539 7.929627 0.000000 6.982586 2.268818 7.926853 2.347543 8.843425 0.000000 2.475002 2.474554 3.842611 3.846248 4.524080 4.525077 0.000000 1.482376 3.808666 2.810189 4.910659 3.640779 5.945201 1.542665 0.000000 3.809144 1.482458 4.905636 2.810432 5.943905 3.640880 1.542598 2.497008 0.000000 3.024520 3.026034 3.704541 3.711645 4.471609 4.476423 1.542591 2.557008 2.556929 0.000000 1.412586 5.937471 1.255090 6.734712 1.377829 7.847202 3.485620 2.460726 4.785051 3.534225 0.000000 5.939981 1.412575 6.732379 1.255077 7.847878 1.377845 3.487493 4.787444 2.460877 3.539415 6.749132 0.000000 2.659282 2.656754 4.523491 4.524641 4.668981 4.666930 1.108593 2.157518 2.157272 2.174517 3.883405 3.882656 0.000000 2.070866 4.051165 3.591349 5.372599 4.233499 6.298491 2.200353 1.105068 2.714175 3.522616 3.176255 5.166618 2.516201 0.000000 2.113777 4.216523 2.294017 4.775092 3.833426 6.212227 2.203809 1.106158 2.821621 2.798782 2.478362 4.937891 3.094136 1.810648 0.000000 4.051644 2.071223 5.367546 3.589085 6.298148 4.232807 2.200378 2.712533 1.105099 3.522591 5.164554 3.175016 2.517479 2.459378 3.146962 0.000000 4.217309 2.113870 4.769453 2.293797 6.210026 3.833430 2.203840 2.823594 1.106149 2.797161 4.935114 2.478274 3.093905 3.152338 2.700650 1.810622 0.000000 4.008919 2.695093 4.783177 3.366935 5.414648 3.680550 2.190390 3.515874 2.809868 1.103961 4.585844 2.999562 2.518758 4.366609 3.822013 3.830444 3.124947 0.000000 3.446455 3.453556 3.415568 3.431357 4.716226 4.729227 2.197467 2.827898 2.830524 1.105393 3.631951 3.644996 3.102771 3.837994 2.618429 3.839011 2.619925 1.790135 0.000000 2.695864 4.007917 3.366926 4.790447 3.678586 5.416406 2.190438 2.812583 3.515788 1.103967 2.999013 4.589203 2.516815 3.831557 3.131758 4.366655 3.822133 1.785376 1.790004 0.000000 2.393066 7.040157 3.241249 8.258315 1.016927 8.926431 4.633247 3.873535 6.100032 4.720356 2.086361 8.023877 4.533659 4.331937 4.321276 6.375389 6.533359 5.569231 5.174282 3.889295 0.000000 3.216831 7.831841 2.606922 8.596824 1.015686 9.618937 5.392016 4.498548 6.786591 5.170698 2.066808 8.608175 5.614112 5.124672 4.516497 7.189846 6.951042 6.104357 5.275909 4.336058 1.768171 0.000000 7.039907 2.392956 8.254016 3.241234 8.924798 1.016927 4.632806 6.099420 3.873519 4.723329 8.021516 2.086352 4.530057 6.373561 6.533651 4.332042 4.321309 3.891310 5.184749 5.567955 8.891629 9.752041 0.000000 7.834463 3.216800 8.595280 2.606965 9.620014 1.015686 5.393767 6.788987 4.498703 5.176741 8.608662 2.066843 5.612699 7.191189 6.954681 5.123550 4.516512 4.338470 5.290832 6.107923 9.754665 10.346975 1.768173 0.000000 2.6055578 0.3212593 0.3152758 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 23724 LenC2= 4229 LenP2D= 14465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.03D-03 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= 141 141 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.145421458604 -645.052629547346 0.092791911258 -645.364108282468 -0.311478735123 -645.399582310515 -0.035474028047 -645.473751163496 -0.074168852981 -645.483877162118 -0.010125998622 -645.484344174354 -0.000467012236 -645.484375898484 -0.000031724130 -645.484377509928 -0.000001611443 -645.484207126403 0.000170383524 -645.484207271898 -0.000000145495 -645.484207240661 0.000000031238 -645.484207344103 -0.000000103443 -645.484207347953 -0.000000003850 -645.484207348059 -0.000000000106 -645.484207348091 -0.000000000032 -645.484207348 16 6.432533446401e+02 -2.991055909214e+03 9.636175404706e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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. -1.52055806e-02 3.28744327e-01 -1.72663056e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005684173 0.003650491 -0.015353682 0.005445680 0.003606688 -0.015465387 -0.009715546 -0.016446044 0.061063332 0.010773334 -0.016540029 0.060858325 -0.003761549 0.002889039 0.005261623 0.003871049 0.002823734 0.005198269 -0.000006158 0.002897819 0.000181132 -0.001824184 0.007333124 -0.005167799 0.001736692 0.007345524 -0.005225343 0.000012280 -0.016892574 0.005142150 -0.003986696 0.003014892 -0.056762227 0.002915123 0.003030065 -0.056828625 0.000106156 0.010359322 0.007313781 0.004909205 0.000586223 0.004882482 0.001909099 0.000025275 0.000604726 -0.004803251 0.000600780 0.004997630 -0.001894416 0.000062973 0.000651588 0.001470007 -0.000205286 -0.000130794 0.000069694 0.006137351 0.004411082 -0.001492578 -0.000196488 -0.000110138 0.005120323 0.004460877 -0.007625423 -0.003159672 -0.006519368 0.004857219 -0.005228070 0.004505736 -0.007541414 0.003217651 -0.006530125 0.004787493 0.061063332 0.015147743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -645.503683296909 -645.503728267923 -0.000044971014 -645.503727503170 0.000000764753 -645.503728587997 -0.000001084827 -645.503728610701 -0.000000022704 -645.503728622069 -0.000000011367 -645.503728622390 -0.000000000322 -645.503728622423 -0.000000000032 -645.503728622422 0.000000000001 -645.503728622 9 6.425999651172e+02 -2.952397262679e+03 9.446793755848e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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 -18.796986 -18.796973 -18.744698 -18.744684 -14.028121 -14.028103 -10.048626 -10.048614 -9.951377 -9.951357 -9.911816 -9.878024 -1.003372 -1.002947 -0.924953 -0.924066 -0.839280 -0.838613 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2.289629 2.813212 2.980192 2.152348 1.869457 2.740505 2.434487 2.085578 2.319736 2.727329 2.582796 2.506891 2.788765 2.935106 2.927533 2.728123 2.764745 2.815140 2.834829 2.787327 3.047150 3.132589 2.815514 3.147262 2.780643 2.833201 3.004280 2.883181 2.672496 2.742635 2.834278 2.811926 2.745052 2.867795 2.706081 2.916672 3.090074 3.403382 3.157996 5.114850 5.147141 5.186211 5.006280 57.395733 57.395212 57.410460 57.397510 57.398491 57.375673 80.074147 80.074560 105.846562 105.846107 105.847274 105.847103 6.425999651172D+02 PT1288.700S 2017-11-17T18:49:41.000+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 23 24 O O O O N N C C C C C C H H H H H H H H H H H H -0.274088 -0.274040 -0.246252 -0.246288 -0.611339 -0.611473 -0.000328 -0.357762 -0.357751 -0.740720 0.270195 0.270264 0.240201 0.214065 0.242176 0.214047 0.242148 0.254749 0.205647 0.254655 0.328313 0.327589 0.328351 0.327643 0.00000 -14.02810 -10.04863 -10.04861 -9.95138 -9.95136 -9.91182 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6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13237 0.85937 0.94639 0.89125 1.04467 1.22013 1.15980 0.25587 0.41640 0.37300 1.13237 0.85937 0.94639 0.89125 1.04450 1.21852 1.16156 0.25506 0.41483 0.37548 1.13252 0.85920 0.97386 0.84881 1.23074 1.12392 1.02918 0.43673 0.41562 0.23023 1.13252 0.85920 0.97388 0.84875 1.23092 1.12493 1.02800 0.43768 0.41577 0.22915 1.15907 0.83139 0.82303 0.70884 1.01917 1.14749 0.99118 0.27377 0.46081 0.20253 1.15907 0.83139 0.82303 0.70882 1.02100 1.14621 0.99062 0.27601 0.45894 0.20217 1.17433 0.81416 0.72988 0.53406 0.84348 0.86042 0.91816 0.00551 0.01059 0.13545 1.17441 0.81414 0.74259 0.64343 0.73924 0.87862 0.96505 0.02830 0.13802 0.19496 1.17441 0.81414 0.74259 0.64353 0.74347 0.87750 0.96194 0.02871 0.13760 0.19452 1.17423 0.81434 0.72326 0.71046 0.92869 0.87310 0.91163 0.22043 0.15591 0.19693 1.17457 0.81442 0.80419 0.13165 0.81609 0.78807 0.84836 0.10153 0.13805 0.08587 1.17457 0.81442 0.80420 0.13167 0.81474 0.78838 0.84940 0.10319 0.13768 0.08470 0.51320 0.26763 0.51601 0.26932 0.50566 0.24832 0.51600 0.26944 0.50564 0.24824 0.51075 0.26314 0.50821 0.26630 0.51076 0.26325 0.48742 0.17624 0.48794 0.17109 0.48742 0.17625 0.48794 0.17109 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N C C C C C C H H H H H H H H H H H H -0.299245 -0.299323 -0.280819 -0.280796 -0.617284 -0.617275 -0.026034 -0.318773 -0.318435 -0.708969 0.297190 0.297038 0.219167 0.214667 0.246018 0.214556 0.246118 0.226106 0.225494 0.225991 0.336336 0.340971 0.336331 0.340970 0.00000 -2.16473005e-02 -5.04895804e-01 -1.81988463e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0550 -1.2833 -4.6257 4.8007 -47.7505 -66.3090 -80.3854 -0.0442 -0.3538 1.9096 17.0645 -1.4940 -15.5705 -0.0442 -0.3538 1.9096 -3.3945 45.7403 -61.4978 0.2677 -68.3008 -74.8366 0.6544 12.0957 -13.3853 1.0154 -2388.2109 -324.9373 -357.3683 2.8015 1.5625 4.6999 13.4120 17.1215 28.6865 -553.2077 -708.9101 -104.1514 31.3477 4.1499 1.6831 0 -645.5037286 2.636E-9 2.531E-5 12.6870382,-1.1107788,-11.5762594,-0.0328348,-0.2630733,1.4197609 C01 [X(C6H12N2O4)] -0.0216473 -0.5048958 -1.8198846 @ -0.000058004 -0.000038852 -0.000050996 0.000053914 -0.000036476 -0.000052046 -0.000017151 -0.000005929 0.000035099 0.000014619 -0.000008053 0.000036847 -0.000024873 0.000017335 0.000007926 0.000022644 0.000017733 0.000006962 -0.000004240 -0.000019486 0.000021514 0.000052929 0.000057343 0.000024235 -0.000044173 0.000056466 0.000029879 0.000000790 -0.000005258 0.000017207 0.000061962 0.000008188 -0.000027426 -0.000058767 0.000019889 -0.000025123 -0.000001781 0.000009567 0.000009195 -0.000023852 -0.000006202 0.000002235 0.000007350 -0.000015060 0.000005127 0.000028838 -0.000008849 0.000001219 -0.000007643 -0.000012438 0.000007801 0.000009552 -0.000010214 -0.000011115 -0.000000407 0.000003750 -0.000011451 -0.000011785 -0.000010633 -0.000009924 0.000002683 0.000004356 -0.000008217 0.000005201 -0.000011232 -0.000002102 -0.000001559 0.000005471 -0.000007165 -0.000006247 -0.000011416 0.000000316 164.07519999999994 AuxInfo=1/0/N:10,8,9,7,11,12,5,6,3,4,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:24OOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s1s3s5;s2s4s6;s7;s8;s8;s9;s9;s10;s10;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000213001 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.07519999999994 0 1 AuxInfo=1/0/N:10,8,9,7,11,12,5,6,3,4,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:24OOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s1s3s5;s2s4s6;s7;s8;s8;s9;s9;s10;s10;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11338.inp" -scrdir="/scratch/" chk=000213001-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 000213001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000113 0.000038 0.048352 0.014422 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.214436e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 719.6141782263 144 336 144 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:10,8,9,7,11,12,5,6,3,4,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:24OOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s1s3s5;s2s4s6;s7;s8;s8;s9;s9;s10;s10;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.929981 0.000000 2.368638 6.127801 0.000000 6.132609 2.368656 6.484597 0.000000 2.268868 6.981018 2.347539 7.929627 0.000000 6.982586 2.268818 7.926853 2.347544 8.843425 0.000000 2.475002 2.474555 3.842611 3.846248 4.524080 4.525077 0.000000 1.482376 3.808667 2.810189 4.910659 3.640778 5.945202 1.542665 0.000000 3.809143 1.482459 4.905636 2.810432 5.943905 3.640880 1.542598 2.497008 0.000000 3.024520 3.026034 3.704541 3.711645 4.471609 4.476422 1.542590 2.557008 2.556928 0.000000 1.412586 5.937472 1.255091 6.734712 1.377829 7.847202 3.485620 2.460725 4.785051 3.534225 0.000000 5.939981 1.412575 6.732379 1.255077 7.847878 1.377845 3.487493 4.787444 2.460878 3.539415 6.749132 0.000000 2.659282 2.656754 4.523491 4.524641 4.668981 4.666930 1.108592 2.157517 2.157272 2.174516 3.883405 3.882656 0.000000 2.070866 4.051165 3.591350 5.372599 4.233499 6.298491 2.200353 1.105068 2.714175 3.522616 3.176254 5.166618 2.516200 0.000000 2.113777 4.216523 2.294018 4.775091 3.833426 6.212227 2.203809 1.106158 2.821620 2.798782 2.478361 4.937890 3.094135 1.810648 0.000000 4.051644 2.071223 5.367546 3.589084 6.298148 4.232807 2.200378 2.712533 1.105099 3.522590 5.164553 3.175016 2.517478 2.459378 3.146962 0.000000 4.217309 2.113871 4.769453 2.293797 6.210026 3.833430 2.203841 2.823595 1.106149 2.797161 4.935114 2.478274 3.093905 3.152338 2.700650 1.810622 0.000000 4.008919 2.695093 4.783178 3.366935 5.414649 3.680550 2.190389 3.515875 2.809868 1.103961 4.585844 2.999562 2.518758 4.366609 3.822013 3.830443 3.124947 0.000000 3.446455 3.453557 3.415568 3.431357 4.716225 4.729228 2.197467 2.827898 2.830524 1.105393 3.631951 3.644996 3.102771 3.837994 2.618428 3.839011 2.619925 1.790136 0.000000 2.695864 4.007918 3.366926 4.790447 3.678586 5.416406 2.190438 2.812582 3.515788 1.103967 2.999012 4.589203 2.516815 3.831557 3.131757 4.366654 3.822133 1.785376 1.790004 0.000000 2.393066 7.040157 3.241249 8.258315 1.016927 8.926431 4.633246 3.873534 6.100031 4.720355 2.086360 8.023876 4.533658 4.331937 4.321276 6.375388 6.533359 5.569231 5.174281 3.889294 0.000000 3.216831 7.831842 2.606922 8.596824 1.015686 9.618937 5.392016 4.498548 6.786590 5.170699 2.066808 8.608175 5.614113 5.124672 4.516497 7.189846 6.951042 6.104357 5.275908 4.336058 1.768171 0.000000 7.039907 2.392956 8.254016 3.241234 8.924797 1.016927 4.632805 6.099420 3.873519 4.723329 8.021516 2.086352 4.530057 6.373561 6.533650 4.332042 4.321309 3.891309 5.184749 5.567955 8.891628 9.752041 0.000000 7.834464 3.216801 8.595281 2.606965 9.620014 1.015686 5.393768 6.788987 4.498704 5.176741 8.608662 2.066843 5.612700 7.191189 6.954681 5.123550 4.516513 4.338470 5.290833 6.107923 9.754664 10.346975 1.768174 0.000000 C6H12N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:10,8,9,7,11,12,5,6,3,4,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:24OOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s1s3s5;s2s4s6;s7;s8;s8;s9;s9;s10;s10;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.6055577 0.3212593 0.3152758 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= 23724 LenC2= 4229 LenP2D= 14465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.03D-03 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= 141 141 141 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.161341270497 -644.974246578895 0.187094691601 -645.359233506338 -0.384986927442 -645.442056931553 -0.082823425215 -645.489206617069 -0.047149685516 -645.503183975777 -0.013977358709 -645.503752922471 -0.000568946694 -645.503781406744 -0.000028484273 -645.503783822348 -0.000002415604 -645.503687157314 0.000096665034 -645.503687110224 0.000000047089 -645.503687322790 -0.000000212565 -645.503687377086 -0.000000054297 -645.503687384289 -0.000000007203 -645.503687384532 -0.000000000243 -645.503687384542 -0.000000000009 -645.503687384543 -0.000000000002 -645.503687385 17 6.426000997563e+02 -2.952397634428e+03 9.446796690607e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033408. 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.08D-15 1.33D-09 XBig12= 1.09D+02 4.87D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.08D-15 1.33D-09 XBig12= 6.87D+01 1.93D+00. 72 vectors produced by pass 2 Test12= 6.08D-15 1.33D-09 XBig12= 5.41D-01 1.11D-01. 72 vectors produced by pass 3 Test12= 6.08D-15 1.33D-09 XBig12= 1.78D-04 1.94D-03. 42 vectors produced by pass 4 Test12= 6.08D-15 1.33D-09 XBig12= 1.88D-08 1.87D-05. 3 vectors produced by pass 5 Test12= 6.08D-15 1.33D-09 XBig12= 2.95D-12 2.08D-07. 1 vectors produced by pass 6 Test12= 6.08D-15 1.33D-09 XBig12= 5.38D-16 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 334 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.902 0.004 82.411 -0.010 -5.511 75.451 153.949 0.042 166.470 -0.035 -31.732 127.403 (Enter /mnt/data/applications/G09/g09/l716.exe) PT710.700S 2017-11-17T18:52:49.000+01:00 -18.79698 -18.79696 -18.74470 -18.74469 -14.02812 -14.02810 -10.04862 -10.04861 -9.95137 -9.95135 -9.91181 -9.87802 -1.00337 -1.00294 -0.92495 -0.92406 -0.83928 -0.83861 -0.73562 -0.64535 -0.62861 -0.56725 -0.53765 -0.51370 -0.50773 -0.50159 -0.46791 -0.45885 -0.42998 -0.42301 -0.39401 -0.38963 -0.38188 -0.37038 -0.36364 -0.36165 -0.31738 -0.31523 -0.31281 -0.29755 -0.28308 -0.25059 -0.23909 -0.23762 -0.23656 -0.22939 -0.22862 -0.00588 -0.00335 0.02376 0.04933 0.07127 0.09139 0.09546 0.10715 0.10739 0.11554 0.12777 0.13605 0.13696 0.15385 0.15646 0.16700 0.18783 0.20168 0.20201 0.21223 0.21560 0.23377 0.23921 0.26065 0.26841 0.27511 0.28636 0.30665 0.31342 0.33161 0.33894 0.34559 0.36739 0.37981 0.38194 0.39727 0.43033 0.43643 0.43964 0.44870 0.45920 0.47438 0.47690 0.50896 0.50962 0.54580 0.54957 0.56064 0.58911 0.60363 0.71029 0.72357 0.73169 0.75633 0.78990 0.79537 0.80492 0.82682 0.85175 0.85597 0.86960 0.89678 0.90561 0.92275 0.94073 0.97492 0.98361 0.99645 1.00258 1.04417 1.08624 1.11639 1.13754 1.13993 1.18427 1.19480 1.20854 1.22497 1.35157 1.36704 1.39946 1.65225 1.66038 1.70294 1.76086 22.33737 22.34969 22.46717 22.57704 22.62309 22.65927 31.43550 31.43607 41.51093 41.51319 41.53236 41.53764 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N C C C C C C H H H H H H H H H H H H -0.299291 -0.299364 -0.280872 -0.280835 -0.617297 -0.617273 -0.025951 -0.318756 -0.318382 -0.709064 0.297295 0.297101 0.219178 0.214645 0.246007 0.214525 0.246102 0.226130 0.225496 0.226009 0.336328 0.340976 0.336321 0.340972 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N N C C C C C C -0.299291 -0.299364 -0.280872 -0.280835 0.060006 0.060020 0.193227 0.141896 0.142245 -0.031428 0.297295 0.297101 0.00000 -2.17126022e-03 -1.46593503e+00 1.19088626e+00 1.18901824e+02 3.53749900e-03 8.24114572e+01 -9.54326917e-03 -5.51124511e+00 7.54512404e+01 -9.8255 -6.7955 -3.8431 0.0008 0.0009 0.0010 26.9951 28.4779 47.2475 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9759 28.2073 47.2088 48.8844 63.1185 91.1923 194.7490 211.0230 251.4476 252.1826 296.8834 313.9572 414.8650 429.6635 491.8976 494.8127 504.9576 506.8881 518.0299 520.6456 610.0210 622.0570 698.5391 698.9929 779.8196 815.1823 839.5760 914.8860 929.0339 951.0256 1003.5082 1031.0657 1057.6289 1058.2958 1137.4594 1152.6343 1160.3807 1240.5808 1268.6935 1275.8459 1298.1885 1306.7678 1359.1462 1375.6454 1379.0016 1398.0275 1462.2512 1472.1007 1474.4864 1488.4002 1586.9622 1588.1702 1691.5994 1693.9500 2988.9861 2996.3458 2999.1910 3006.6395 3068.8133 3075.8168 3089.1699 3090.2315 3559.0779 3559.3284 3717.6607 3717.7005 6.7990 8.2708 3.9841 3.3153 4.0677 4.5151 5.2168 1.2942 2.4550 8.2186 3.4331 2.4661 1.8526 3.1764 1.2007 1.1806 3.2951 1.9984 1.0548 1.2265 5.4566 5.4843 11.2723 11.3362 4.4046 4.3444 2.8747 1.3926 1.2542 2.0034 7.2074 7.2356 1.9973 2.0120 3.0705 1.9545 2.0431 1.2105 1.1910 1.1798 2.8097 2.7470 1.4016 1.3235 1.5127 1.2836 1.0718 1.0802 1.0774 1.0533 1.2003 1.2038 7.3913 7.5405 1.0360 1.0807 1.0562 1.0598 1.1082 1.1074 1.1001 1.0996 1.0444 1.0445 1.1058 1.1058 0.0029 0.0039 0.0052 0.0047 0.0095 0.0221 0.1166 0.0340 0.0915 0.3079 0.1783 0.1432 0.1879 0.3455 0.1712 0.1703 0.4950 0.3025 0.1668 0.1959 1.1963 1.2503 3.2407 3.2633 1.5781 1.7009 1.1939 0.6868 0.6378 1.0676 4.2763 4.5321 1.3163 1.3277 2.3406 1.5299 1.6209 1.0977 1.1295 1.1315 2.7899 2.7638 1.5255 1.4756 1.6949 1.4782 1.3502 1.3791 1.3801 1.3748 1.7810 1.7889 12.4614 12.7483 5.4531 5.7166 5.5976 5.6448 6.1492 6.1725 6.1853 6.1865 7.7949 7.7967 9.0044 9.0046 0.4054 1.9376 0.3215 0.2934 9.4763 9.1019 9.2309 2.5669 0.0912 2.0930 20.2462 16.1670 2.9776 15.8504 152.2652 470.3581 0.8923 8.9380 29.2921 5.0622 0.1265 4.1808 18.9407 50.0326 32.2386 26.3286 3.8035 2.9846 4.8678 21.5688 397.6730 37.1263 19.2806 6.6439 0.0153 2.9242 0.9437 0.0302 0.5689 19.5247 614.4357 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