Gaussian 09 GINC-KIMIK2030 CBGUSER 000095411 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.08139999999992 0 1 AuxInfo=1/0/N:14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,7.3,8.3,9.1,10.1,11.1,12.1/rA:23OOOO1O1O1O1CCC3C3C3C3CCHHHHHHHH/rB:;;;;;;s2;s3s8;s1s4s8;s1s5s9;s2s6;s3s7;s12;s13;s8;s9;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8498.inp" -scrdir="/scratch/" chk=000095411.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095411 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 12 13 14 14 14 15 15 15 10 11 8 12 9 13 10 11 12 13 9 10 16 11 17 14 15 18 19 20 21 22 23 1.3628 1.3629 1.4092 1.3731 1.4096 1.3727 1.2209 1.2208 1.2236 1.2237 1.5088 1.4986 1.0973 1.4985 1.0965 1.4987 1.4987 1.0928 1.0929 1.0937 1.0927 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 10 8 9 2 2 2 9 9 10 3 3 3 8 8 11 1 1 4 1 1 5 2 2 6 3 3 7 12 12 12 18 18 19 13 13 13 21 21 22 1 2 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 12 13 9 10 16 10 16 16 8 11 17 11 17 17 4 8 8 5 9 9 6 14 14 7 15 15 18 19 20 19 20 20 21 22 23 22 23 23 110.9189 116.2722 116.2573 112.5051 109.8762 110.2867 102.9606 112.8076 108.0612 110.9362 109.6344 110.9918 102.9624 112.128 109.8919 124.723 109.2084 126.0598 124.7188 109.2088 126.0647 125.5814 110.363 124.0555 125.6019 110.3419 124.0561 109.7569 109.7662 109.393 110.6532 108.618 108.6233 109.7737 109.7505 109.3898 110.6551 108.6314 108.6098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 11 11 10 10 12 12 12 8 8 13 13 13 9 9 2 2 2 10 10 10 16 16 16 2 2 9 9 16 16 3 3 8 8 17 17 2 2 2 6 6 6 3 3 3 7 7 7 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 11 11 8 8 8 12 12 9 9 9 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 4 8 5 9 9 10 16 6 14 8 11 17 7 15 3 11 17 3 11 17 3 11 17 1 4 1 4 1 4 1 5 1 5 1 5 18 19 20 18 19 20 21 22 23 21 22 23 -173.7687 7.2518 -173.6681 7.2898 65.9238 179.9989 -60.9814 -0.0022 179.9745 -173.0432 -59.9961 61.5927 -30.0039 149.9747 -103.5321 139.2587 21.1919 138.2395 21.0303 -97.0365 22.0142 -95.195 146.7382 -138.2959 42.7417 -18.2394 162.7982 101.3274 -77.635 -136.3892 44.5848 -18.2623 162.7118 101.3638 -77.6622 60.8838 -60.9398 179.966 -119.139 119.0374 -0.0569 60.9078 -60.9189 -179.9854 -119.1132 119.0601 -0.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 119 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5196 LenP2D= 17714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.40D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00034 0.00147 0.00328 0.00767 0.01400 0.01913 0.02107 0.02210 0.03337 0.04279 0.04522 0.04971 0.05485 0.05601 0.05899 0.07080 0.07243 0.07274 0.07463 0.07508 0.07644 0.11482 0.13941 0.15918 0.15964 0.16021 0.16073 0.16207 0.16591 0.16746 0.20317 0.21541 0.23636 0.24196 0.24870 0.25064 0.25869 0.26419 0.28925 0.29913 0.30464 0.31235 0.32422 0.32811 0.33268 0.33966 0.34280 0.34384 0.34411 0.34449 0.34477 0.34580 0.34754 0.36381 0.43843 0.45266 0.48490 0.53360 0.90726 0.93483 0.93927 0.94349 RFO step: Lambda=-6.69492146D-09. 1 2 0.00040027 0.00000010 0.00000008 0.00000001 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 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.73597 2.73631 2.76406 2.69661 2.76352 2.69707 2.31785 2.31780 2.35192 2.35177 2.89359 2.90825 2.09759 2.90923 2.09756 2.84449 2.84440 2.08255 2.08803 2.07706 2.08330 2.08742 2.07685 1.92047 2.02876 2.02852 1.95443 1.91461 1.91121 1.82620 1.94185 1.91379 1.95369 1.91574 1.91143 1.82590 1.94312 1.91215 2.13437 1.88651 2.26223 2.13427 1.88620 2.26267 2.13229 1.91394 2.23691 2.13210 1.91329 2.23778 1.93224 1.90728 1.91567 1.87429 1.92904 1.90461 1.92968 1.90971 1.91565 1.87316 1.92689 1.90815 -3.03185 0.12097 -3.03042 0.12124 2.25583 -2.00775 0.09332 -0.04894 3.08350 2.28276 -1.98093 0.11897 -0.04834 3.08771 -1.76711 2.44260 0.37882 2.44339 0.36992 -1.69386 0.37814 -1.69533 2.52408 -2.41095 0.74297 -0.31150 2.84241 1.77272 -1.35654 -2.41056 0.74208 -0.31157 2.84107 1.77317 -1.35738 0.78586 -1.27504 2.92010 -2.36559 1.85669 -0.23135 0.84763 -1.21184 2.97748 -2.29993 1.92378 -0.17008 0.00000 0.00000 0.00000 0.00003 0.00000 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00012 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00003 -0.00004 -0.00010 -0.00007 -0.00010 0.00002 0.00002 -0.00014 -0.00013 -0.00017 0.00003 0.00004 -0.00008 -0.00009 -0.00007 -0.00011 -0.00012 -0.00010 -0.00008 -0.00009 -0.00007 0.00006 0.00004 0.00010 0.00008 0.00008 0.00006 0.00009 0.00008 0.00010 0.00009 0.00011 0.00011 -0.00033 -0.00034 -0.00031 -0.00033 -0.00034 -0.00031 0.00009 0.00009 0.00008 0.00010 0.00010 0.00009 0.00000 0.00001 0.00000 0.00007 -0.00001 0.00007 0.00001 0.00000 -0.00002 -0.00002 0.00007 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00003 -0.00003 0.00006 -0.00001 -0.00006 0.00003 0.00001 -0.00005 0.00008 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00002 -0.00003 0.00005 -0.00006 0.00003 0.00003 0.00002 -0.00005 0.00003 -0.00004 0.00005 0.00001 -0.00002 -0.00006 0.00007 0.00009 0.00001 -0.00007 -0.00014 -0.00026 -0.00026 -0.00020 0.00003 0.00007 -0.00030 -0.00032 -0.00025 -0.00003 0.00002 -0.00029 -0.00022 -0.00030 -0.00026 -0.00020 -0.00027 -0.00033 -0.00026 -0.00033 0.00015 0.00006 0.00012 0.00003 0.00012 0.00003 0.00025 0.00017 0.00021 0.00014 0.00020 0.00013 0.00057 0.00056 0.00049 0.00060 0.00059 0.00052 0.00090 0.00093 0.00081 0.00096 0.00099 0.00087 0.00002 -0.00010 0.00000 0.00008 0.00000 0.00009 0.00000 0.00002 -0.00002 -0.00003 0.00005 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00005 0.00003 -0.00001 -0.00005 0.00002 0.00002 -0.00003 0.00005 -0.00003 0.00001 0.00002 0.00001 0.00004 -0.00005 -0.00001 -0.00002 0.00004 -0.00002 -0.00004 0.00006 -0.00005 0.00002 0.00003 0.00003 -0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00001 -0.00006 0.00007 0.00007 -0.00003 -0.00010 -0.00017 -0.00036 -0.00033 -0.00030 0.00006 0.00009 -0.00044 -0.00046 -0.00041 -0.00001 0.00006 -0.00037 -0.00031 -0.00037 -0.00037 -0.00031 -0.00037 -0.00040 -0.00035 -0.00040 0.00021 0.00011 0.00022 0.00011 0.00020 0.00009 0.00034 0.00026 0.00031 0.00023 0.00031 0.00023 0.00024 0.00021 0.00018 0.00027 0.00025 0.00021 0.00099 0.00101 0.00089 0.00106 0.00108 0.00096 2.73600 2.73620 2.76405 2.69670 2.76352 2.69716 2.31785 2.31781 2.35190 2.35175 2.89365 2.90821 2.09760 2.90924 2.09755 2.84448 2.84440 2.08255 2.08801 2.07707 2.08332 2.08740 2.07685 1.92050 2.02876 2.02851 1.95442 1.91460 1.91121 1.82624 1.94180 1.91382 1.95368 1.91569 1.91145 1.82591 1.94309 1.91221 2.13434 1.88652 2.26226 2.13428 1.88624 2.26262 2.13228 1.91391 2.23695 2.13208 1.91325 2.23784 1.93219 1.90730 1.91569 1.87432 1.92900 1.90462 1.92963 1.90975 1.91567 1.87315 1.92683 1.90822 -3.03178 0.12095 -3.03052 0.12106 2.25548 -2.00808 0.09303 -0.04888 3.08359 2.28232 -1.98139 0.11856 -0.04835 3.08777 -1.76748 2.44229 0.37845 2.44302 0.36961 -1.69423 0.37774 -1.69568 2.52367 -2.41074 0.74307 -0.31128 2.84253 1.77292 -1.35645 -2.41022 0.74234 -0.31126 2.84130 1.77348 -1.35715 0.78609 -1.27483 2.92028 -2.36532 1.85694 -0.23113 0.84863 -1.21083 2.97837 -2.29887 1.92486 -0.16912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.001475 0.000400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.176506e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 12 13 14 14 14 15 15 15 10 11 8 12 9 13 10 11 12 13 9 10 16 11 17 14 15 18 19 20 21 22 23 1.4478 1.448 1.4627 1.427 1.4624 1.4272 1.2266 1.2265 1.2446 1.2445 1.5312 1.539 1.11 1.5395 1.11 1.5052 1.5052 1.102 1.1049 1.0991 1.1024 1.1046 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 10 8 9 2 2 2 9 9 10 3 3 3 8 8 11 1 1 4 1 1 5 2 2 6 3 3 7 12 12 12 18 18 19 13 13 13 21 21 22 1 2 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 12 13 9 10 16 10 16 16 8 11 17 11 17 17 4 8 8 5 9 9 6 14 14 7 15 15 18 19 20 19 20 20 21 22 23 22 23 23 110.0346 116.2397 116.2258 111.9804 109.6991 109.5043 104.6334 111.2595 109.652 111.9384 109.7638 109.5166 104.6161 111.3327 109.5584 122.2906 108.0893 129.6163 122.2846 108.0711 129.6413 122.1713 109.6606 128.1657 122.1606 109.6234 128.2151 110.7089 109.2793 109.7596 107.3889 110.5259 109.1262 110.5625 109.4184 109.7588 107.3241 110.4026 109.3292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 11 11 10 10 12 12 12 8 8 13 13 13 9 9 2 2 2 10 10 10 16 16 16 2 2 9 9 16 16 3 3 8 8 17 17 2 2 2 6 6 6 3 3 3 7 7 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 10 10 11 11 8 8 8 12 12 9 9 9 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 4 8 5 9 9 10 16 6 14 8 11 17 7 15 3 11 17 3 11 17 3 11 17 1 4 1 4 1 4 1 5 1 5 1 5 18 19 20 18 19 20 21 22 23 21 22 -173.7122 6.9312 -173.63 6.9464 129.2498 -115.0359 5.347 -2.8039 176.6716 130.7927 -113.499 6.8164 -2.7699 176.9128 -101.2482 139.9508 21.7049 139.9959 21.1949 -97.051 21.6658 -97.1352 144.619 -138.1373 42.5688 -17.8478 162.8582 101.5697 -77.7243 -138.1148 42.518 -17.8517 162.7811 101.5951 -77.7721 45.0263 -73.0545 167.3096 -135.5384 106.3807 -13.2551 48.5658 -69.4335 170.5968 -131.7762 110.2246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.08139999999992 AuxInfo=1/0/N:14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,7.3,8.3,9.1,10.1,11.1,12.1/rA:23OOOO1O1O1O1CCC3C3C3C3CCHHHHHHHH/rB:;;;;;;s2;s3s8;s1s4s8;s1s5s9;s2s6;s3s7;s12;s13;s8;s9;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.441633 0.000000 3.428184 3.277540 0.000000 2.289871 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1.427227 6.012963 3.717636 4.967865 1.244505 3.624340 2.453620 4.845434 3.471132 4.798141 0.000000 5.898564 2.397369 5.314715 4.677033 7.190870 2.475884 5.693241 3.755064 4.767517 4.618836 6.030060 1.505238 5.760601 0.000000 5.894552 5.324378 2.396979 7.191948 4.666565 5.654804 2.476288 4.771320 3.754538 6.030249 4.612815 5.746550 1.505193 6.743186 0.000000 3.023594 2.110844 2.540215 2.970723 4.084128 2.230412 4.435081 1.109998 2.193014 2.179349 3.010744 2.477592 3.802984 3.962014 4.654059 0.000000 3.022987 2.542738 2.110740 4.084638 2.970344 4.416518 2.232300 2.193922 1.109981 3.010712 2.178581 3.792606 2.478840 4.650990 3.962970 3.057296 0.000000 6.062956 2.559519 5.236378 5.145176 7.112831 3.249145 5.155819 3.987601 4.688694 4.933660 6.020433 2.157178 5.437880 1.102035 6.488985 4.388004 4.328234 0.000000 5.947844 2.756784 5.999858 4.391463 7.512264 3.096119 6.437752 4.093572 5.232344 4.604666 6.315171 2.141239 6.557880 1.104935 7.640735 4.406776 5.104601 1.778534 0.000000 6.821754 3.338131 5.943881 5.550941 8.061926 2.656661 6.351767 4.576999 5.600319 5.519182 6.915520 2.143012 6.332779 1.099135 7.133194 4.569688 5.552921 1.808869 1.795779 0.000000 6.096245 5.229683 2.580923 7.133391 5.185243 5.098748 3.233269 4.701829 4.001821 6.043145 4.966389 5.397762 2.155601 6.446973 1.102437 4.347870 4.385554 6.334955 7.389700 6.702505 0.000000 5.913749 5.980807 2.727509 7.472179 4.371636 6.349382 3.118891 5.197859 4.073653 6.277558 4.578820 6.506880 2.142738 7.613270 1.104614 5.052470 4.410160 7.410961 8.453868 8.050756 1.777859 0.000000 6.811066 5.986404 3.342390 8.078226 5.508682 6.362102 2.652710 5.624615 4.579201 6.926098 5.498182 6.364894 2.142879 7.185172 1.099024 5.583874 4.570968 6.799867 8.130163 7.521844 1.807757 1.797687 0.000000 0.6728498 0.4827735 0.3172596 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= 165 165 165 165 165 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5146 LenP2D= 17338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.80D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -834.745608140222 -834.821512528421 -0.075904388199 -835.025964946591 -0.204452418169 -833.882171830403 1.143793116188 -835.109332718817 -1.227160888414 -835.187135839126 -0.077803120310 -835.207706586764 -0.020570747638 -835.208541970512 -0.000835383747 -835.208657618780 -0.000115648268 -835.208672228369 -0.000014609590 -835.208676286492 -0.000004058122 -835.208690460660 -0.000014174169 -835.208689202054 0.000001258606 -835.208690688543 -0.000001486489 -835.208690689350 -0.000000000807 -835.208690708214 -0.000000018864 -835.208690710154 -0.000000001940 -835.208690710252 -0.000000000098 -835.208690710272 -0.000000000020 -835.208690710250 0.000000000023 -835.208690710 20 8.330998388475e+02 -4.077637068920e+03 1.350150879097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.50699305e-01 9.81674288e-01 -5.44475827e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.011759620 -0.053819798 0.003498554 -0.025514145 -0.013588222 0.011968821 -0.002783139 0.002909805 -0.026972762 -0.010758256 -0.015624811 -0.001296270 0.016382536 -0.015514245 -0.002423752 0.027754303 0.012120443 -0.019455195 -0.001982960 -0.000026986 0.036549255 0.012872828 0.006863174 -0.006471872 -0.009718928 0.008681278 0.004371590 -0.046493725 0.004248297 -0.009534231 0.032433999 0.016200066 0.016003194 -0.032263498 0.019932646 0.013439695 0.033162143 0.016806548 -0.017594004 -0.000683149 0.003953025 0.000379377 0.003948989 0.005189658 0.001900535 0.006481527 0.004973743 -0.006236017 -0.003005659 -0.000279585 0.007987390 -0.004731183 -0.004098217 0.005974244 -0.006851343 -0.004641389 0.001364128 0.001061730 0.003788808 -0.000864427 -0.002635296 0.003495128 -0.007935129 -0.001460021 -0.002708171 -0.007064405 0.003023627 0.001138803 0.002411278 0.053819798 0.015434381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.252964232731 -835.252976738455 -0.000012505724 -835.252976382194 0.000000356261 -835.252976772934 -0.000000390740 -835.252976774939 -0.000000002005 -835.252976776155 -0.000000001216 -835.252976776272 -0.000000000117 -835.252976776277 -0.000000000006 -835.252976776 8 8.317807954267e+02 -3.983963735552e+03 1.304313572310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.858761 -18.844760 -18.844556 -18.817089 -18.817019 -18.799102 -18.799008 -10.078422 -10.078390 -10.066100 -10.065941 -10.022344 -10.022253 -9.932735 -9.932566 -1.071566 -1.046162 -1.045057 -1.024867 -0.986224 -0.975250 -0.969389 -0.788585 -0.727869 -0.707455 -0.671671 -0.611612 -0.583768 -0.574244 -0.527228 -0.499945 -0.484077 -0.464169 -0.460701 -0.447365 -0.442986 -0.440739 -0.428496 -0.422715 -0.417660 -0.410927 -0.394274 -0.387202 -0.384381 -0.371751 -0.365633 -0.359572 -0.348726 -0.335346 -0.315528 -0.311443 -0.308023 -0.273114 -0.269948 -0.265825 -0.265149 -0.113262 -0.095419 -0.079958 -0.078224 0.017745 0.021340 0.035795 0.072667 0.078537 0.089555 0.094167 0.101294 0.114142 0.115374 0.130880 0.133996 0.148443 0.149595 0.151618 0.157723 0.159619 0.184885 0.205873 0.216464 0.221558 0.224099 0.234134 0.236535 0.244450 0.246571 0.252712 0.257629 0.277473 0.280596 0.300217 0.312441 0.342988 0.343908 0.353476 0.358239 0.374422 0.394659 0.408429 0.420307 0.432873 0.460127 0.463081 0.475868 0.480836 0.508188 0.523649 0.568658 0.577852 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13254 0.85907 0.96991 0.88688 0.99225 1.18827 1.19922 0.14766 0.36441 0.46338 1.13244 0.85924 0.95324 0.90759 1.14836 1.08370 1.17710 0.34365 0.28004 0.37889 1.13244 0.85924 0.95304 0.90809 1.11136 1.12195 1.17610 0.30363 0.32027 0.37818 1.13259 0.85905 0.98927 0.84160 1.08832 1.28424 0.98922 0.21261 0.38881 0.33804 1.13259 0.85905 0.98927 0.84162 1.10498 1.26892 0.98784 0.23171 0.37005 0.33766 1.13256 0.85913 0.98019 0.85593 1.13265 1.18104 1.05875 0.40184 0.41333 0.20911 1.13256 0.85913 0.98023 0.85594 1.16655 1.14649 1.05934 0.41057 0.40493 0.20867 1.17433 0.81403 0.74111 0.60134 0.83604 0.82059 0.93834 0.01755 0.04467 0.16742 1.17433 0.81403 0.74128 0.59946 0.82552 0.83469 0.93455 0.00956 0.05333 0.16490 1.17465 0.81396 0.80691 0.26155 0.83602 0.87015 0.72538 0.03900 0.12141 0.14784 1.17465 0.81396 0.80704 0.26196 0.82262 0.88372 0.72487 0.04230 0.11782 0.14829 1.17474 0.81398 0.81976 0.22242 0.76835 0.77215 0.86920 0.10488 0.08847 0.04127 1.17474 0.81398 0.81974 0.22251 0.78175 0.75622 0.87166 0.09279 0.10114 0.04070 1.17415 0.81434 0.72732 0.72190 0.91492 0.92085 0.91777 0.18722 0.19133 0.18397 1.17415 0.81434 0.72725 0.72205 0.90994 0.92766 0.91597 0.18167 0.19731 0.18341 0.49229 0.18934 0.49240 0.18914 0.50229 0.24018 0.49963 0.23499 0.50401 0.24347 0.50197 0.24043 0.49983 0.23504 0.50408 0.24333 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O C C C C C C C C H H H H H H H H -0.203588 -0.264239 -0.264307 -0.123723 -0.123684 -0.224536 -0.224410 -0.155424 -0.151659 0.203134 0.202778 0.324771 0.324782 -0.753758 -0.753732 0.318375 0.318459 0.257532 0.265381 0.252526 0.257601 0.265124 0.252595 0.00000 8.54814414e-02 1.86621259e+00 -2.32730813e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2173 4.7434 -0.0592 4.7488 -83.8161 -94.1339 -89.0271 -1.1384 -11.8504 0.4373 5.1762 -5.1415 -0.0347 -1.1384 -11.8504 0.4373 31.5383 75.0387 20.3370 5.0324 64.1525 4.4991 9.4283 -10.0997 8.9577 -23.8075 -2214.3921 -1718.0456 -330.3902 -6.8716 -116.5628 8.1362 9.1238 -27.5296 11.1088 -667.6939 -479.3845 -324.9500 3.6215 -41.5733 13.9153 0 -835.2529768 8.202E-9 1.37E-5 3.8484077,-3.8226113,-0.0257964,-0.8464047,-8.810473,0.3251529 C01 [X(C8H8O7)] 0.0854814 1.8662126 -0.0232731 @ 0.000002776 0.000001939 0.000001774 0.000020841 -0.000023642 0.000020372 -0.000027107 -0.000026984 -0.000022043 -0.000003786 -0.000000755 0.000007887 -0.000000398 0.000001924 0.000004165 0.000002162 -0.000008174 0.000018782 -0.000005287 -0.000003900 -0.000021044 -0.000025661 -0.000005934 -0.000006424 0.000025466 0.000006117 0.000018668 0.000008836 0.000005984 -0.000003799 -0.000008122 -0.000006123 0.000006086 -0.000018955 0.000031474 -0.000039330 0.000030408 0.000030432 0.000037109 -0.000000528 -0.000007474 0.000000557 0.000000182 -0.000010727 0.000000050 0.000002943 0.000000963 0.000003796 -0.000004567 0.000005035 -0.000005452 0.000002474 0.000003549 -0.000005346 0.000001005 0.000003644 -0.000003177 -0.000000654 0.000004183 -0.000001806 -0.000000001 -0.000001231 -0.000003577 -0.000002095 -0.000001036 -0.000002059 0.000000068 0.000000734 -0.000005187 208.08139999999992 AuxInfo=1/0/N:14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,7.3,8.3,9.1,10.1,11.1,12.1/rA:23OOOO1O1O1O1CCC3C3C3C3CCHHHHHHHH/rB:;;;;;;s2;s3s8;s1s4s8;s1s5s9;s2s6;s3s7;s12;s13;s8;s9;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000095411 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H8O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.08139999999992 0 1 AuxInfo=1/0/N:14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,7.3,8.3,9.1,10.1,11.1,12.1/rA:23OOOO1O1O1O1CCC3C3C3C3CCHHHHHHHH/rB:;;;;;;s2;s3s8;s1s4s8;s1s5s9;s2s6;s3s7;s12;s13;s8;s9;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9688.inp" -scrdir="/scratch/" chk=000095411-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000095411 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000036 0.136266 0.036044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.615050e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1012.6164497506 166 392 166 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.08139999999992 AuxInfo=1/0/N:14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,7.3,8.3,9.1,10.1,11.1,12.1/rA:23OOOO1O1O1O1CCC3C3C3C3CCHHHHHHHH/rB:;;;;;;s2;s3s8;s1s4s8;s1s5s9;s2s6;s3s7;s12;s13;s8;s9;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.573719 0.000000 3.574341 3.359828 0.000000 2.344768 2.965112 4.814749 0.000000 2.344835 4.815657 2.966918 4.633570 0.000000 5.014367 2.340200 4.125894 4.067035 6.215351 0.000000 5.001930 4.160913 2.340231 6.224637 4.030261 5.438929 0.000000 2.418329 1.462675 2.481218 2.506028 3.618862 2.749134 3.972664 0.000000 2.418616 2.482064 1.462392 3.618828 2.506735 3.955562 2.748670 1.531223 0.000000 1.447815 2.454677 3.637981 1.226552 3.533288 3.798349 5.105934 1.538981 2.429769 0.000000 1.447991 3.638563 2.455850 3.533437 1.226525 5.101079 3.776878 2.429895 1.539497 2.372608 0.000000 4.743504 1.426986 4.096795 3.738090 6.008318 1.244580 4.988195 2.453841 3.614623 3.483038 4.842942 0.000000 4.736831 4.115906 1.427227 6.012962 3.717636 4.967865 1.244505 3.624339 2.453619 4.845434 3.471131 4.798140 0.000000 5.898564 2.397369 5.314715 4.677032 7.190870 2.475884 5.693241 3.755063 4.767517 4.618837 6.030060 1.505238 5.760601 0.000000 5.894551 5.324378 2.396979 7.191947 4.666564 5.654804 2.476288 4.771320 3.754537 6.030248 4.612814 5.746549 1.505193 6.743186 0.000000 3.023593 2.110844 2.540215 2.970723 4.084128 2.230412 4.435081 1.109998 2.193013 2.179350 3.010744 2.477592 3.802984 3.962014 4.654058 0.000000 3.022987 2.542738 2.110740 4.084638 2.970345 4.416517 2.232300 2.193922 1.109981 3.010712 2.178582 3.792606 2.478840 4.650989 3.962970 3.057295 0.000000 6.062957 2.559520 5.236378 5.145176 7.112831 3.249144 5.155819 3.987601 4.688694 4.933661 6.020434 2.157177 5.437880 1.102035 6.488985 4.388005 4.328234 0.000000 5.947844 2.756784 5.999858 4.391462 7.512265 3.096119 6.437753 4.093572 5.232344 4.604667 6.315171 2.141240 6.557880 1.104935 7.640735 4.406777 5.104601 1.778534 0.000000 6.821754 3.338130 5.943880 5.550940 8.061926 2.656661 6.351767 4.576999 5.600319 5.519181 6.915519 2.143011 6.332778 1.099135 7.133194 4.569689 5.552920 1.808868 1.795779 0.000000 6.096245 5.229683 2.580923 7.133391 5.185243 5.098749 3.233269 4.701830 4.001821 6.043145 4.966388 5.397762 2.155601 6.446974 1.102437 4.347870 4.385554 6.334956 7.389700 6.702506 0.000000 5.913749 5.980807 2.727509 7.472180 4.371636 6.349383 3.118891 5.197859 4.073653 6.277558 4.578820 6.506880 2.142738 7.613270 1.104614 5.052470 4.410161 7.410961 8.453869 8.050756 1.777858 0.000000 6.811066 5.986403 3.342390 8.078226 5.508682 6.362101 2.652710 5.624615 4.579200 6.926097 5.498182 6.364893 2.142879 7.185172 1.099024 5.583874 4.570968 6.799867 8.130163 7.521843 1.807757 1.797687 0.000000 C8H8O7 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 0 208.08139999999992 AuxInfo=1/0/N:14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,7.3,8.3,9.1,10.1,11.1,12.1/rA:23OOOO1O1O1O1CCC3C3C3C3CCHHHHHHHH/rB:;;;;;;s2;s3s8;s1s4s8;s1s5s9;s2s6;s3s7;s12;s13;s8;s9;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6728499 0.4827735 0.3172596 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= 5671 NPrTT= 29742 LenC2= 5146 LenP2D= 17338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.80D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -834.808734875258 -834.218830154161 0.589904721097 -834.862613165319 -0.643783011158 -835.234716834493 -0.372103669174 -835.244435116356 -0.009718281864 -835.252428464011 -0.007993347655 -835.252826565051 -0.000398101040 -835.252909522674 -0.000082957623 -835.252936941401 -0.000027418727 -835.252939046455 -0.000002105054 -835.252967557654 -0.000028511199 -835.252967728348 -0.000000170694 -835.252967703521 0.000000024827 -835.252967767584 -0.000000064063 -835.252967779426 -0.000000011842 -835.252967779719 -0.000000000293 -835.252967779798 -0.000000000078 -835.252967779783 0.000000000015 -835.252967780 18 8.317808107564e+02 -3.983963956775e+03 1.304313728488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406252. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.56D-15 1.39D-09 XBig12= 1.82D+02 8.24D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.56D-15 1.39D-09 XBig12= 1.59D+02 3.54D+00. 69 vectors produced by pass 2 Test12= 8.56D-15 1.39D-09 XBig12= 4.46D-01 9.61D-02. 69 vectors produced by pass 3 Test12= 8.56D-15 1.39D-09 XBig12= 2.60D-04 1.77D-03. 57 vectors produced by pass 4 Test12= 8.56D-15 1.39D-09 XBig12= 4.78D-08 2.29D-05. 9 vectors produced by pass 5 Test12= 8.56D-15 1.39D-09 XBig12= 4.63D-12 2.56D-07. 3 vectors produced by pass 6 Test12= 8.56D-15 1.39D-09 XBig12= 1.20D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 345 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.391 0.047 109.635 0.305 0.170 83.141 227.049 0.252 168.434 -8.091 0.803 177.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1001.700S 2017-06-20T20:22:11.000+02:00 -18.85876 -18.84476 -18.84456 -18.81709 -18.81702 -18.79910 -18.79900 -10.07842 -10.07839 -10.06609 -10.06594 -10.02235 -10.02226 -9.93273 -9.93256 -1.07157 -1.04616 -1.04506 -1.02487 -0.98622 -0.97525 -0.96939 -0.78859 -0.72787 -0.70745 -0.67167 -0.61161 -0.58377 -0.57424 -0.52723 -0.49994 -0.48408 -0.46417 -0.46070 -0.44736 -0.44298 -0.44074 -0.42849 -0.42271 -0.41766 -0.41093 -0.39427 -0.38720 -0.38438 -0.37175 -0.36563 -0.35957 -0.34873 -0.33535 -0.31553 -0.31144 -0.30802 -0.27311 -0.26995 -0.26582 -0.26515 -0.11326 -0.09542 -0.07996 -0.07822 0.01774 0.02134 0.03580 0.07267 0.07854 0.08955 0.09417 0.10130 0.11416 0.11537 0.13089 0.13400 0.14845 0.14961 0.15162 0.15773 0.15962 0.18491 0.20588 0.21646 0.22156 0.22410 0.23413 0.23654 0.24446 0.24658 0.25271 0.25762 0.27752 0.28060 0.30023 0.31245 0.34297 0.34391 0.35348 0.35824 0.37444 0.39469 0.40841 0.42030 0.43286 0.46012 0.46309 0.47588 0.48084 0.50819 0.52367 0.56867 0.57785 0.58929 0.61173 0.62006 0.63855 0.65127 0.69415 0.70537 0.72511 0.72955 0.75132 0.75784 0.79330 0.79941 0.80905 0.82351 0.83912 0.85157 0.85768 0.88185 0.88516 0.89364 0.92615 0.98626 0.99496 1.03546 1.03726 1.06958 1.07169 1.08269 1.08332 1.12815 1.16162 1.22679 1.26009 1.34936 1.56172 1.56646 1.59846 1.63507 1.67322 1.67568 1.72459 22.29095 22.33957 22.34290 22.39921 22.47568 22.58034 22.58342 22.58469 41.43738 41.45268 41.46311 41.46528 41.49084 41.49265 41.50100 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O C C C C C C C C H H H H H H H H -0.203586 -0.264264 -0.264289 -0.123733 -0.123696 -0.224583 -0.224437 -0.155580 -0.151758 0.203197 0.202819 0.324897 0.324846 -0.753708 -0.753718 0.318416 0.318494 0.257513 0.265362 0.252509 0.257591 0.265121 0.252586 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O O O C C C C C C C C -0.203586 -0.264264 -0.264289 -0.123733 -0.123696 -0.224583 -0.224437 0.162837 0.166736 0.203197 0.202819 0.324897 0.324846 0.021677 0.021581 0.00000 2.08552425e-02 -1.86821384e+00 -2.61795237e-03 1.31390750e+02 4.65218722e-02 1.09634946e+02 3.04517809e-01 1.70406243e-01 8.31407592e+01 -8.1575 -7.3166 0.0005 0.0010 0.0012 2.3408 15.5050 26.6223 30.6094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1139 26.2039 30.4925 41.8615 63.3694 75.9062 84.2501 119.1707 134.7363 190.5536 238.3189 253.4631 271.4720 320.7765 349.3746 396.6978 448.5821 516.9940 550.5422 556.5230 569.6261 576.9997 579.7193 638.6246 660.6442 706.7748 794.0588 808.7354 833.2146 895.6474 961.1002 975.4516 992.4031 1010.4551 1040.5782 1044.8229 1045.3255 1092.5369 1116.7524 1170.7507 1180.0832 1222.4880 1246.5655 1290.5889 1308.7743 1388.3687 1389.1734 1450.8619 1451.5558 1452.7184 1453.2104 1679.8830 1680.7345 1720.5867 1790.1452 2985.8542 2990.6524 3010.6592 3011.4142 3100.4672 3100.9405 3148.2412 3149.0436 4.9927 1.4813 4.8581 4.7930 1.4237 3.1162 2.2136 6.2390 15.8911 6.4510 9.1457 5.5850 10.0635 9.1307 3.7326 7.3387 4.7631 5.0942 3.1769 3.1969 11.0923 6.7775 4.7878 6.3549 4.9201 8.6300 7.4415 7.7410 10.8904 6.5098 5.3700 2.5688 2.3342 4.4897 4.1921 1.7027 1.6502 10.5271 2.4576 2.9018 3.0579 1.3412 1.2355 1.4190 1.6747 1.2352 1.2403 1.0507 1.0512 1.0536 1.0525 9.9455 10.0541 13.0957 13.0429 1.0823 1.0803 1.0379 1.0375 1.0963 1.0955 1.1018 1.1015 0.0007 0.0006 0.0027 0.0049 0.0034 0.0106 0.0093 0.0522 0.1700 0.1380 0.3060 0.2114 0.4370 0.5536 0.2684 0.6804 0.5647 0.8022 0.5673 0.5834 2.1206 1.3294 0.9480 1.5270 1.2652 2.5399 2.7645 2.9831 4.4546 3.0767 2.9225 1.4401 1.3545 2.7009 2.6745 1.0952 1.0624 7.4034 1.8059 2.3434 2.5090 1.1809 1.1312 1.3925 1.6902 1.4028 1.4102 1.3031 1.3050 1.3101 1.3096 16.5361 16.7337 22.8419 24.6263 5.6851 5.6928 5.5429 5.5435 6.2094 6.2067 6.4339 6.4356 0.4637 2.1746 0.9697 2.5040 1.9574 3.2629 0.6840 3.0747 1.1526 7.7326 4.2807 6.1004 0.0654 8.9724 17.1411 18.4519 0.0091 66.5871 2.0210 3.1036 6.6857 6.6402 12.8412 1.7666 12.4277 6.4249 8.8860 36.5549 320.5747 51.2688 222.4503 2.5956 187.5867 163.3492 5.2524 16.7309 5.1319 153.7697 8.8960 290.9548 222.0669 9.3350 25.1375 24.9584 13.9829 84.6415 38.2576 26.6090 22.1677 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