Gaussian 09 GINC-KIMIK2019 CBGUSER 000224792 EM64L-G09RevD.01 1-Dec-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 238.19829999999985 0 1 AuxInfo=1/0/N:16,12,11,13,14,9,15,10,6,7,8,17,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28SOOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s6;s2s9;s7;s10s11;s8;s5s13;s1;s2;s3s4s15;s9;s11;s12;s13;s14;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20261.inp" -scrdir="/scratch/" chk=000224792.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 000224792 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 5 5 6 6 6 7 8 9 9 10 11 11 12 13 13 14 15 15 15 16 16 16 8 15 10 16 17 28 17 7 14 7 8 9 11 13 10 18 12 12 19 20 14 21 22 17 23 24 25 26 27 1.7616 1.8091 1.3763 1.4479 1.3741 0.9965 1.209 1.3907 1.3263 1.4308 1.4348 1.4162 1.4332 1.368 1.3872 1.0907 1.4272 1.3714 1.0935 1.0866 1.4374 1.0975 1.0976 1.4905 1.1101 1.1157 1.0988 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 A44 A45 A46 8 10 17 7 7 7 8 5 5 6 1 1 6 6 6 10 2 2 9 7 7 12 10 10 11 8 8 14 5 5 13 1 1 1 17 17 23 2 2 2 25 25 26 3 3 4 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 15 16 28 14 8 9 9 6 11 11 6 13 13 10 18 18 9 12 12 12 19 19 11 20 20 14 21 21 13 22 22 17 23 24 23 24 24 25 26 27 26 27 27 4 15 15 104.0377 118.2957 112.8127 118.4317 116.3911 119.0991 124.5097 122.5591 117.5267 119.9139 117.5511 121.5168 120.8484 119.1931 121.3423 119.4641 113.2502 124.3732 122.3765 120.4501 118.0368 121.5131 118.9649 120.3998 120.6352 118.6264 122.674 118.6986 123.1383 117.4395 119.4212 107.0702 112.6072 107.5889 111.2905 111.9508 106.3473 101.552 110.4537 110.4378 110.8766 110.8507 112.1888 120.1204 109.98 129.8969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 15 15 8 8 8 16 16 10 10 10 28 28 14 14 7 7 8 8 9 9 7 7 9 9 7 7 8 8 5 5 6 6 1 1 6 6 6 6 18 18 2 2 9 9 7 7 19 19 8 8 21 21 1 1 23 23 24 24 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 8 8 15 15 15 10 10 16 16 16 17 17 7 7 14 14 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 6 13 17 23 24 9 12 25 26 27 4 15 6 11 13 22 5 11 5 11 1 13 1 13 10 18 10 18 12 19 12 19 14 21 14 21 2 12 2 12 11 20 11 20 10 20 10 20 5 22 5 22 3 4 3 4 3 4 129.453 -53.8479 92.807 -29.8298 -146.6917 179.7362 -0.3733 -179.9172 62.4094 -62.2804 2.4364 -178.0945 -0.3928 179.7987 -0.2959 -179.9393 0.6682 -179.5277 -179.262 0.5421 176.4527 -0.2696 -3.6213 179.6563 -0.4641 179.2975 179.6118 -0.6265 179.5915 -0.4583 -0.2223 179.7279 -176.9474 2.6658 -0.3564 179.2568 179.9657 0.0727 0.1995 -179.6935 -179.6293 0.3166 0.2516 -179.8026 -0.1703 179.884 179.8812 -0.0645 0.675 -179.6884 -178.9538 0.6829 106.873 -73.7256 -129.6745 49.7269 -10.8098 168.5915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7205 LenP2D= 23436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.22D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00824 0.01059 0.01602 0.01659 0.01709 0.01771 0.01838 0.01906 0.01923 0.01974 0.02007 0.02036 0.02044 0.02066 0.02105 0.02112 0.02219 0.02414 0.02949 0.04217 0.06283 0.07188 0.09920 0.10621 0.10846 0.13821 0.15440 0.15771 0.15944 0.15997 0.16001 0.16004 0.16017 0.16068 0.16260 0.20038 0.21252 0.22413 0.22484 0.23570 0.24391 0.24605 0.24951 0.24991 0.25080 0.25244 0.25571 0.27201 0.27938 0.32018 0.32580 0.32982 0.33816 0.33926 0.33949 0.34331 0.34404 0.34413 0.34737 0.35245 0.36260 0.38671 0.38970 0.39468 0.40175 0.41095 0.42495 0.45562 0.46718 0.48305 0.49518 0.49729 0.49971 0.50362 0.57864 0.75501 0.96908 RFO step: Lambda=-2.04057814D-07. 1 2 3 0.00169784 0.00000195 0.00000000 0.00000129 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.48238 3.58853 2.64918 2.77015 2.63820 1.88161 2.36588 2.62626 2.54115 2.74950 2.73319 2.69161 2.69982 2.63951 2.64990 2.06807 2.70840 2.63715 2.06767 2.06703 2.70785 2.06770 2.07186 2.85987 2.07758 2.07752 2.07814 2.09222 2.09219 1.78526 2.06065 1.91513 2.04196 2.03522 2.08055 2.16741 2.15565 2.05677 2.07075 2.04529 2.15342 2.08423 2.10355 2.11522 2.06437 2.01757 2.15986 2.10575 2.12033 2.04376 2.11909 2.08537 2.10809 2.08971 2.07817 2.13241 2.07197 2.17092 2.03253 2.07965 1.95246 1.88840 1.82397 1.93029 1.93213 1.93379 1.83123 1.94485 1.94443 1.91313 1.91298 1.91541 2.14065 1.93446 2.20806 2.71384 -0.45180 1.57673 -0.55381 -2.61517 3.13913 -0.00574 -3.14000 1.07423 -1.07143 0.04838 -3.08717 -0.01070 3.13513 -0.00799 -3.13485 0.01579 -3.13007 -3.12797 0.00935 3.11608 -0.00246 -0.02322 3.14142 -0.01080 3.12090 3.12844 -0.02304 3.13680 -0.00532 -0.00076 3.14030 -3.13138 -0.02850 -0.01434 3.08854 -3.14112 0.00363 0.01008 -3.12836 -3.13307 0.00283 0.00509 3.14099 -0.00644 3.14078 3.13571 -0.00025 0.02080 -3.13588 -3.08343 0.04307 1.51289 -1.62237 -2.66395 0.48398 -0.51373 2.63420 0.00014 -0.00001 0.00002 -0.00001 -0.00006 0.00002 -0.00003 -0.00004 0.00004 0.00001 -0.00009 0.00002 0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00018 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00010 -0.00004 -0.00001 0.00001 -0.00009 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00006 0.00001 0.00000 0.00007 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 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 -0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00020 -0.00007 0.00000 -0.00004 -0.00008 0.00003 0.00000 0.00000 0.00005 -0.00003 -0.00011 -0.00001 0.00001 0.00006 -0.00001 -0.00001 -0.00013 -0.00002 0.00000 0.00001 -0.00012 0.00001 0.00000 -0.00003 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00013 -0.00024 -0.00023 -0.00009 0.00005 0.00001 -0.00006 0.00000 0.00007 -0.00008 -0.00008 0.00009 -0.00002 0.00003 -0.00006 0.00003 0.00006 -0.00005 -0.00001 0.00007 0.00000 -0.00007 -0.00002 0.00003 -0.00001 -0.00004 0.00012 -0.00010 0.00009 -0.00005 -0.00004 0.00006 -0.00033 0.00014 -0.00008 -0.00012 0.00034 0.00005 -0.00003 -0.00001 0.00006 0.00004 -0.00009 -0.00014 0.00015 -0.00001 0.00126 0.00102 0.00006 0.00034 0.00004 -0.00005 -0.00010 -0.00012 -0.00020 -0.00005 0.00000 -0.00029 0.00007 0.00039 -0.00048 0.00047 0.00028 -0.00004 0.00010 -0.00022 -0.00047 -0.00023 -0.00027 -0.00004 0.00013 -0.00004 -0.00007 -0.00024 -0.00009 -0.00021 0.00021 0.00009 0.00012 -0.00013 -0.00013 -0.00038 -0.00006 -0.00001 0.00011 0.00016 0.00004 0.00002 -0.00001 -0.00003 -0.00010 -0.00008 0.00003 0.00005 0.00052 -0.00046 0.00076 -0.00022 -0.00115 -0.00146 -0.00158 -0.00189 -0.00129 -0.00159 0.00024 -0.00020 0.00007 0.00001 -0.00005 0.00003 -0.00001 -0.00005 0.00006 0.00005 -0.00013 0.00006 -0.00001 -0.00004 -0.00008 0.00001 0.00010 -0.00004 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00006 -0.00005 0.00005 0.00000 -0.00002 -0.00001 0.00008 0.00023 0.00018 0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00003 -0.00016 0.00012 0.00000 -0.00009 0.00009 -0.00015 0.00017 -0.00002 -0.00002 0.00009 -0.00007 0.00004 0.00012 -0.00016 -0.00009 0.00011 -0.00002 0.00000 -0.00008 0.00008 0.00025 0.00019 0.00010 -0.00004 -0.00031 -0.00016 -0.00008 0.00005 0.00001 -0.00003 -0.00001 0.00006 -0.00002 -0.00001 0.00003 0.00043 0.00041 0.00011 -0.00012 -0.00008 0.00012 0.00011 0.00005 0.00011 -0.00001 0.00005 0.00053 -0.00008 -0.00029 0.00004 0.00002 0.00001 0.00022 0.00008 0.00029 0.00009 0.00012 0.00002 0.00004 -0.00021 -0.00021 -0.00014 -0.00013 0.00001 0.00010 -0.00019 -0.00010 -0.00014 -0.00020 -0.00016 -0.00022 0.00003 0.00004 0.00002 0.00003 0.00008 0.00011 0.00007 0.00010 0.00001 -0.00001 -0.00009 -0.00012 0.00008 0.00010 0.00014 0.00015 -0.00212 -0.00163 -0.00175 -0.00125 -0.00220 -0.00170 0.00044 -0.00027 0.00007 -0.00003 -0.00013 0.00006 -0.00001 -0.00005 0.00011 0.00002 -0.00024 0.00005 0.00000 0.00002 -0.00009 0.00000 -0.00003 -0.00006 0.00001 -0.00003 -0.00008 0.00002 0.00001 -0.00009 -0.00002 0.00002 -0.00001 -0.00003 -0.00003 -0.00005 -0.00001 -0.00005 -0.00008 0.00002 0.00001 -0.00003 -0.00001 0.00009 -0.00008 -0.00004 -0.00006 0.00010 0.00003 -0.00015 0.00012 -0.00008 0.00012 -0.00003 0.00005 0.00009 -0.00014 0.00002 0.00015 -0.00017 -0.00013 0.00023 -0.00011 0.00009 -0.00013 0.00003 0.00031 -0.00014 0.00024 -0.00012 -0.00043 0.00018 -0.00003 0.00002 -0.00001 0.00002 0.00003 -0.00003 -0.00016 0.00013 0.00002 0.00170 0.00143 0.00017 0.00022 -0.00004 0.00006 0.00001 -0.00007 -0.00009 -0.00005 0.00005 0.00023 -0.00001 0.00009 -0.00044 0.00049 0.00028 0.00018 0.00017 0.00007 -0.00037 -0.00012 -0.00026 0.00000 -0.00009 -0.00025 -0.00021 -0.00037 -0.00008 -0.00011 0.00002 0.00000 -0.00001 -0.00032 -0.00029 -0.00060 -0.00003 0.00003 0.00013 0.00018 0.00012 0.00013 0.00006 0.00007 -0.00008 -0.00009 -0.00006 -0.00007 0.00060 -0.00036 0.00089 -0.00007 -0.00328 -0.00309 -0.00333 -0.00314 -0.00349 -0.00330 3.48282 3.58825 2.64926 2.77012 2.63807 1.88167 2.36587 2.62621 2.54125 2.74952 2.73295 2.69166 2.69982 2.63953 2.64980 2.06807 2.70837 2.63709 2.06769 2.06700 2.70777 2.06772 2.07187 2.85978 2.07755 2.07755 2.07813 2.09219 2.09216 1.78521 2.06064 1.91508 2.04188 2.03524 2.08056 2.16737 2.15563 2.05687 2.07067 2.04525 2.15336 2.08433 2.10358 2.11507 2.06449 2.01749 2.15998 2.10572 2.12038 2.04386 2.11895 2.08540 2.10823 2.08954 2.07804 2.13264 2.07186 2.17101 2.03239 2.07968 1.95277 1.88826 1.82420 1.93017 1.93169 1.93397 1.83120 1.94487 1.94443 1.91315 1.91301 1.91538 2.14049 1.93459 2.20808 2.71553 -0.45037 1.57690 -0.55359 -2.61521 3.13919 -0.00573 -3.14007 1.07414 -1.07148 0.04843 -3.08693 -0.01071 3.13523 -0.00843 -3.13436 0.01608 -3.12990 -3.12780 0.00941 3.11571 -0.00258 -0.02348 3.14142 -0.01089 3.12066 3.12824 -0.02341 3.13672 -0.00543 -0.00074 3.14029 -3.13139 -0.02882 -0.01463 3.08795 -3.14115 0.00366 0.01020 -3.12817 -3.13295 0.00296 0.00515 3.14106 -0.00653 3.14069 3.13565 -0.00032 0.02141 -3.13624 -3.08254 0.04300 1.50961 -1.62545 -2.66728 0.48084 -0.51722 2.63090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000030 0.007542 0.001698 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.000702e-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 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 5 5 6 6 6 7 8 9 9 10 11 11 12 13 13 14 15 15 15 16 16 16 8 15 10 16 17 28 17 7 14 7 8 9 11 13 10 18 12 12 19 20 14 21 22 17 23 24 25 26 27 1.8428 1.899 1.4019 1.4659 1.3961 0.9957 1.252 1.3898 1.3447 1.455 1.4463 1.4243 1.4287 1.3968 1.4023 1.0944 1.4332 1.3955 1.0942 1.0938 1.4329 1.0942 1.0964 1.5134 1.0994 1.0994 1.0997 1.1072 1.1071 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 8 10 17 7 7 7 8 5 5 6 1 1 6 6 6 10 2 2 9 7 7 12 10 10 11 8 8 14 5 5 13 1 1 1 17 17 23 2 2 2 25 25 26 3 3 4 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 15 16 28 14 8 9 9 6 11 11 6 13 13 10 18 18 9 12 12 12 19 19 11 20 20 14 21 21 13 22 22 17 23 24 23 24 24 25 26 27 26 27 27 4 15 15 102.2879 118.0664 109.7287 116.9954 116.6097 119.2069 124.1832 123.5096 117.8445 118.6455 117.1865 123.3817 119.4177 120.5247 121.1931 118.2799 115.5983 123.751 120.6504 121.486 117.0989 121.415 119.483 120.7845 119.7318 119.0703 122.1781 118.7153 124.3844 116.4553 119.1551 111.8676 108.1973 104.5056 110.5975 110.7026 110.7981 104.9218 111.4317 111.4077 109.6143 109.6059 109.745 122.6501 110.8363 126.5126 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 15 15 8 8 8 16 16 10 10 10 28 28 14 14 7 7 8 8 9 9 7 7 9 9 7 7 8 8 5 5 6 6 1 1 6 6 6 6 18 18 2 2 9 9 7 7 19 19 8 8 21 21 1 1 23 23 24 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 8 8 15 15 15 10 10 16 16 16 17 17 7 7 14 14 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 6 13 17 23 24 9 12 25 26 27 4 15 6 11 13 22 5 11 5 11 1 13 1 13 10 18 10 18 12 19 12 19 14 21 14 21 2 12 2 12 11 20 11 20 10 20 10 20 5 22 5 22 3 4 3 4 3 155.4913 -25.8864 90.3397 -31.731 -149.8384 179.8589 -0.3286 -179.9086 61.5488 -61.3883 2.7718 -176.8816 -0.613 179.63 -0.4576 -179.6139 0.9049 -179.3399 -179.2197 0.5355 178.5381 -0.1412 -1.3303 179.9904 -0.6187 178.8147 179.2466 -1.32 179.7256 -0.3051 -0.0435 179.9258 -179.4148 -1.6326 -0.8217 176.9604 -179.9732 0.208 0.5773 -179.2416 -179.5117 0.1621 0.2918 179.9655 -0.3692 179.9535 179.6628 -0.0144 1.192 -179.6729 -176.6676 2.4675 86.6821 -92.9548 -152.633 27.7301 -29.4345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:16,12,11,13,14,9,15,10,6,7,8,17,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28SOOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s6;s2s9;s7;s10s11;s8;s5s13;s1;s2;s3s4s15;s9;s11;s12;s13;s14;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.138379 0.000000 3.487185 8.498938 0.000000 3.282575 8.231789 2.239899 0.000000 4.579359 5.551994 7.174673 5.499426 0.000000 2.738627 3.622797 6.018940 5.050554 2.474470 0.000000 4.050239 4.161443 7.117010 5.802655 1.390739 1.430774 0.000000 1.761634 4.830876 4.703404 3.621672 2.819280 1.434767 2.435286 0.000000 3.078553 2.307713 6.521107 5.988066 3.745813 1.416193 2.454289 2.523192 0.000000 4.464455 1.376252 7.903078 7.320192 4.178621 2.417901 2.788904 3.764371 1.387173 0.000000 5.216554 3.699063 8.440234 7.222518 2.414677 2.479214 1.433219 3.759628 2.834272 2.411068 0.000000 5.389423 2.479689 8.785482 7.878827 3.675992 2.842334 2.434533 4.273892 2.466051 1.427201 1.371377 0.000000 2.737540 6.040383 4.782569 3.109125 2.430928 2.437759 2.774264 1.367954 3.757289 4.853567 4.207224 5.057516 0.000000 4.061633 6.305319 6.162125 4.311013 1.326271 2.792481 2.334421 2.412781 4.206030 4.979548 3.625908 4.766795 1.437401 0.000000 1.809110 6.451079 2.347204 2.448430 5.363501 3.967219 5.103879 2.814660 4.441192 5.786357 6.347241 6.637684 3.244354 4.596274 0.000000 6.574893 1.447860 9.943894 9.625294 6.428125 4.839282 5.074713 6.147016 3.648588 2.424760 4.239655 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.10092 -18.81908 -18.79693 -18.77948 -13.99242 -10.05259 -9.97014 -9.95403 -9.95371 -9.94370 -9.93843 -9.93105 -9.92764 -9.91571 -9.91165 -9.90754 -9.90191 -7.70537 -5.72890 -5.72271 -5.71387 -1.05020 -0.98808 -0.96193 -0.86906 -0.79441 -0.77904 -0.73547 -0.69880 -0.68857 -0.65483 -0.63823 -0.58782 -0.57068 -0.56516 -0.53219 -0.49060 -0.47958 -0.47431 -0.46881 -0.43834 -0.43402 -0.42853 -0.42709 -0.40751 -0.39251 -0.38925 -0.38772 -0.37863 -0.37127 -0.36269 -0.35138 -0.34882 -0.33174 -0.32334 -0.30692 -0.29304 -0.28606 -0.27934 -0.27216 -0.25292 -0.23070 -0.21290 -0.19690 -0.18979 -0.08485 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74102 1.22738 0.97750 1.00713 1.07556 0.86207 1.79393 1.80319 1.80050 0.21113 0.20983 0.21057 0.64890 0.76541 0.72797 0.39195 0.65152 0.62821 1.13228 0.85938 0.94373 0.89138 1.06977 1.07738 1.30404 0.22925 0.27620 0.47190 1.13233 0.85942 0.95372 0.87023 1.03464 1.21462 1.21288 0.24493 0.42625 0.45916 1.13244 0.85924 0.97259 0.83289 1.26264 1.07663 1.07616 0.43555 0.19216 0.37581 1.15974 0.83030 0.88736 0.74694 1.05807 1.03496 0.83701 0.06002 0.11245 0.28153 1.17431 0.81373 0.75507 0.41443 0.91049 0.92921 0.78650 -0.18685 -0.16431 0.19926 1.17434 0.81384 0.76097 0.39966 0.92808 0.86253 0.80412 0.00984 0.11046 0.21912 1.17432 0.81385 0.74544 0.60237 0.89982 0.91761 0.81132 0.01994 0.04262 0.23457 1.17425 0.81397 0.74346 0.57808 0.91981 0.93247 0.80630 0.13145 0.15332 0.24138 1.17443 0.81391 0.77854 0.30755 0.95610 0.78290 0.80941 -0.12696 -0.02184 0.18886 1.17439 0.81396 0.75527 0.54975 0.92182 0.94259 0.75165 0.09811 0.07444 0.21572 1.17429 0.81407 0.74815 0.53063 0.93573 0.91809 0.79975 0.14789 0.01584 0.26661 1.17435 0.81395 0.75285 0.54115 0.96595 0.90558 0.76197 0.16908 -0.13426 0.20504 1.17440 0.81412 0.76733 0.51190 0.87621 0.95440 0.76170 0.15110 0.17849 0.22389 1.17419 0.81421 0.71719 0.80716 0.86686 0.94460 0.90090 0.13861 0.24187 0.17555 1.17432 0.81427 0.75160 0.68217 0.72189 0.95824 0.97269 0.06481 0.21765 0.18275 1.17460 0.81399 0.81491 0.16534 0.82733 0.87669 0.76158 0.06442 0.06709 0.15407 0.50844 0.21075 0.51174 0.22589 0.51824 0.23004 0.50308 0.19929 0.51607 0.24401 0.49703 0.20509 0.49737 0.19394 0.51353 0.23963 0.51710 0.25861 0.51697 0.25786 0.46977 0.15014 -0.2866 2.7439 0.8752 2.8944 -73.7332 -109.8139 -106.7788 -9.7741 0.3041 2.3930 23.0421 -13.0386 -10.0035 -9.7741 0.3041 2.3930 -28.8471 16.1412 -12.5302 -33.9722 47.9357 -14.9904 1.8643 0.0908 -4.3004 2.2519 -3961.1938 -1715.3890 -205.0889 157.4479 -108.5415 298.1283 80.0313 76.7829 81.7337 -1131.5863 -878.1665 -342.7882 45.0052 37.6314 136.2987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:16,12,11,13,14,9,15,10,6,7,8,17,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28SOOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s6;s2s9;s7;s10s11;s8;s5s13;s1;s2;s3s4s15;s9;s11;s12;s13;s14;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.216673 0.000000 3.453340 8.564386 0.000000 3.618825 8.587043 2.324308 0.000000 4.715160 5.636369 7.208086 5.697886 0.000000 2.814837 3.696857 6.023120 5.313206 2.506199 0.000000 4.157666 4.247190 7.130023 6.029169 1.389757 1.454973 0.000000 1.842796 4.909504 4.698339 3.886441 2.873267 1.446342 2.468605 0.000000 3.122919 2.372832 6.534458 6.280746 3.778865 1.424340 2.483583 2.536835 0.000000 4.521488 1.401886 7.923670 7.621436 4.235657 2.454383 2.847249 3.805073 1.402265 0.000000 5.293354 3.750995 8.433967 7.440023 2.413985 2.480138 1.428682 3.775984 2.834939 2.443428 0.000000 5.453462 2.500397 8.788582 8.137270 3.705190 2.856367 2.463989 4.300576 2.463659 1.433222 1.395518 0.000000 2.859950 6.133722 4.801574 3.320815 2.457226 2.455077 2.785369 1.396767 3.786320 4.907311 4.213999 5.087537 0.000000 4.176558 6.386157 6.176415 4.468324 1.344718 2.803477 2.331585 2.439102 4.224739 5.027947 3.629608 4.794564 1.432933 0.000000 1.898966 6.982952 2.396327 2.472335 5.484188 4.230504 5.332731 2.914016 4.832577 6.222461 6.630954 7.015839 3.162625 4.560886 0.000000 6.669510 1.465898 10.020492 9.978682 6.496122 4.912290 5.149103 6.229460 3.717563 2.459247 4.284447 2.889664 7.366299 7.426608 8.424923 0.000000 2.834995 8.021870 1.396077 1.251969 5.987337 5.074859 6.047041 3.659882 5.813686 7.205307 7.412324 7.917636 3.538348 4.888527 1.513379 9.460231 0.000000 2.687090 2.544290 6.042256 6.175984 4.694657 2.200235 3.487494 2.815922 1.094373 2.148982 3.928655 3.443175 4.198238 4.924371 4.475978 4.007548 5.513514 0.000000 6.260451 4.667205 9.275889 8.086011 2.588800 3.457637 2.159284 4.626335 3.928727 3.448746 1.094165 2.176336 4.809043 3.927803 7.478683 4.964930 8.187875 5.022628 0.000000 6.512777 2.781111 9.861263 9.223887 4.571655 3.950192 3.450470 5.394175 3.455206 2.203475 2.158236 1.093825 6.148718 5.753327 8.095709 2.574722 9.008503 4.343211 2.508357 0.000000 3.055654 7.081658 4.106724 2.328815 3.415631 3.465634 3.876265 2.185408 4.710895 5.914593 5.304297 6.169813 1.094181 2.181087 2.740803 8.365671 2.766701 4.959290 5.866062 7.236331 0.000000 5.046547 7.459951 6.573090 4.587742 2.079407 3.899849 3.316499 3.427061 5.320694 6.088857 4.491533 5.748003 2.187714 1.096380 5.123693 8.458066 5.243027 6.010186 4.585939 6.647319 2.493113 0.000000 2.473605 7.131659 3.300130 2.689758 5.021294 4.131750 5.033910 2.841567 4.919024 6.248685 6.356732 6.879609 2.796799 4.051980 1.099405 8.523130 2.160943 4.751234 7.116801 7.952368 2.372129 4.524983 0.000000 2.420853 7.268675 2.485184 3.299291 6.432292 4.954587 6.157413 3.778340 5.318031 6.683396 7.376300 7.613112 4.201148 5.582391 1.099378 8.718094 2.162244 4.775801 8.276742 8.664791 3.828029 6.170319 1.809878 0.000000 7.148562 2.046561 10.411198 10.590749 7.496963 5.728519 6.127768 6.955166 4.418987 3.330162 5.350574 3.961531 8.174357 8.356806 8.913810 1.099703 9.972823 4.465853 6.060865 3.668714 9.128067 9.411055 9.095550 9.093235 0.000000 7.103133 2.135579 10.528624 10.348996 6.485080 5.149350 5.201592 6.508909 4.092614 2.789026 4.208930 2.877561 7.559503 7.493986 8.747829 1.107157 9.865472 4.508764 4.757545 2.370885 8.590039 8.485392 8.714287 9.047209 1.803488 0.000000 7.080671 2.135271 10.367527 10.217631 6.490750 5.146376 5.203662 6.501189 4.090104 2.787529 4.213553 2.879368 7.552665 7.495867 8.885690 1.107140 9.795341 4.510035 4.765290 2.375518 8.570660 8.488095 9.003474 9.275774 1.803381 1.811015 0.000000 4.253888 9.298162 0.995703 2.410955 7.662029 6.668493 7.688642 5.332978 7.249918 8.622004 9.008965 9.427595 5.279472 6.576505 3.268266 10.738771 1.969504 6.810708 9.802815 10.497812 4.495019 6.863051 4.075914 3.460239 11.148389 11.281724 11.013134 0.000000 0.8139482 0.2181038 0.1753741 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7144 LenP2D= 23151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.32D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1141.03214284517 -1141.03372012330 -0.001577278129 -1141.21829698698 -0.184576863676 -1141.11973480335 0.098562183633 -1141.30649495450 -0.186760151154 -1141.31667930823 -0.010184353735 -1141.31724020123 -0.000560892998 -1141.31737724982 -0.000137048585 -1141.31739184265 -0.000014592832 -1141.31739394710 -0.000002104450 -1141.31744670952 -0.000052762416 -1141.31744682026 -0.000000110748 -1141.31744685326 -0.000000032991 -1141.31744698880 -0.000000135548 -1141.31744700050 -0.000000011695 -1141.31744700105 -0.000000000552 -1141.31744700113 -0.000000000076 -1141.31744700111 0.000000000014 -1141.31744700 18 1.137745161206e+03 -5.185473394109e+03 1.654757049831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12750520e-01 1.07954183e+00 3.44342738e-01 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 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004709711 0.035941779 -0.028485245 0.001416514 0.010231045 -0.001722138 0.019206592 0.022030744 -0.006438177 -0.009746805 -0.068502291 -0.004913850 -0.018856603 -0.001849388 0.002015859 0.000565107 0.003733869 -0.000786194 -0.009274190 -0.015518882 0.003646589 -0.013658392 0.000717166 0.002200477 0.007683416 -0.006541901 -0.000194480 0.002052879 0.000341958 -0.000326473 0.009176253 -0.018048307 0.001959579 -0.005125328 0.015366199 -0.002175381 0.004244919 -0.029890936 0.005269438 0.014814121 -0.000026041 -0.000114782 0.011466118 0.010038289 0.029690150 0.007318893 0.011716848 -0.002814625 0.020307134 0.043001824 0.010777067 0.000064623 0.001134976 -0.000076285 0.001327834 -0.001244743 0.000101677 -0.004917693 0.000516938 0.000581180 -0.002697736 0.002213184 -0.000362373 -0.000844354 0.000411945 -0.000105104 -0.001761736 -0.002003920 -0.007128841 -0.001023995 -0.009885164 -0.005044477 -0.008125789 0.001403754 0.000788297 -0.006717645 -0.000892984 0.006228941 -0.007898160 -0.002516254 -0.003811217 -0.004286267 -0.001879706 0.001240388 0.068502291 0.013351194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1141.33644109970 -1141.33653287949 -0.000091779788 -1141.33653094640 0.000001933088 -1141.33653413302 -0.000003186620 -1141.33663049783 -0.000096364813 -1141.33663029787 0.000000199963 -1141.33663061307 -0.000000315204 -1141.33663073089 -0.000000117814 -1141.33663076081 -0.000000029923 -1141.33663076226 -0.000000001451 -1141.33663076247 -0.000000000204 -1141.33663076249 -0.000000000029 -1141.33663076248 0.000000000014 -1141.33663076 13 1.136805623125e+03 -5.136578749802e+03 1.630769120670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V -88.114536 -18.829852 -18.800068 -18.787237 -13.995133 -10.060504 -9.975193 -9.962402 -9.957725 -9.957347 -9.942118 -9.934863 -9.934081 -9.919554 -9.914765 -9.914017 -9.909695 -7.715156 -5.738801 -5.733320 -5.724149 -1.036753 -0.975988 -0.956766 -0.864939 -0.782739 -0.769523 -0.729761 -0.694248 -0.684892 -0.653596 -0.637915 -0.588309 -0.570991 -0.565099 -0.533174 -0.488913 -0.477963 -0.472709 -0.457868 -0.437088 -0.435012 -0.422715 -0.419916 -0.409808 -0.395526 -0.393616 -0.386813 -0.374479 -0.371885 -0.358502 -0.356298 -0.349745 -0.328556 -0.322077 -0.308131 -0.295983 -0.290361 -0.286490 -0.271799 -0.256295 -0.231282 -0.216396 -0.202640 -0.190649 -0.090883 -0.083302 -0.047054 -0.022743 0.002262 0.010986 0.027442 0.037510 0.041059 0.084960 0.100809 0.107513 0.115872 0.125686 0.126748 0.137530 0.145956 0.149042 0.154980 0.158960 0.162714 0.172536 0.182581 0.194443 0.201888 0.222180 0.224640 0.225841 0.234341 0.247406 0.263191 0.265420 0.274496 0.276817 0.283890 0.291571 0.305152 0.306815 0.317250 0.321103 0.327833 0.337537 0.341654 0.350371 0.353315 0.365838 0.372160 0.377346 0.388026 0.395652 0.400022 0.408035 0.410669 0.413684 0.431327 0.438644 0.450557 0.455943 0.463181 0.474621 0.488783 0.506712 0.524959 0.544542 0.556486 0.575680 0.584872 0.604825 0.612305 0.619388 0.635911 0.644497 0.655095 0.668372 0.681638 0.692081 0.706295 0.720134 0.746681 0.767954 0.775243 0.780604 0.789617 0.806395 0.820246 0.844131 0.867466 0.896236 0.904464 0.944887 0.956499 0.962836 0.980392 1.013235 1.021260 1.039066 1.049320 1.058940 1.078290 1.096640 1.114463 1.127845 1.146000 1.159154 1.211313 1.249521 1.271713 1.353879 1.390984 1.442552 1.487636 1.577654 1.635145 1.783721 5.120477 5.151119 5.274129 7.478242 22.269420 22.340714 22.469567 22.505937 22.552520 22.556909 22.564541 22.626140 22.662101 22.717422 22.739204 22.778492 31.551846 41.426245 41.495090 41.551798 191.737738 121.096056 29.116239 29.116441 29.117182 22.045943 15.958321 15.956536 15.955470 15.958295 15.954958 15.953823 15.955038 15.953390 15.954438 15.953491 15.954032 15.952963 18.393376 17.452812 17.461352 17.473775 2.513630 2.539073 2.854574 1.801387 1.716691 1.674622 1.646635 1.722114 1.653685 2.015516 1.741995 1.638269 1.751418 1.704820 1.610109 1.675337 1.426819 1.445831 1.412868 1.546832 1.957843 1.615784 1.161790 1.493726 1.401450 1.407322 1.362877 1.268698 1.198060 1.584070 2.280308 1.620322 1.243202 1.605094 1.881002 1.904873 1.901254 2.077834 1.518321 2.344618 1.397262 1.753968 1.899539 1.697437 2.124932 1.796099 1.590453 1.599553 1.995227 2.324658 1.635523 1.946787 1.794768 1.187945 1.426574 1.972509 1.449406 1.554030 1.810436 1.532788 1.414905 1.567908 1.475020 1.620166 1.193755 1.379513 1.477097 1.613625 1.796705 1.336636 1.117094 1.538117 1.451526 1.516205 1.333651 1.282406 1.453259 1.336735 2.133413 1.536376 1.421203 1.848257 1.833103 1.442580 1.685924 1.492127 1.737032 1.883934 2.384471 2.075840 1.536866 2.020792 2.009924 1.660085 2.088055 1.807416 2.026166 1.694280 2.147509 2.520597 2.048022 2.323040 2.102148 2.268959 2.079236 2.404978 1.717086 2.832070 2.334612 2.454119 2.555278 2.502073 2.581021 3.217971 2.847177 2.216868 2.649675 2.195727 2.152376 2.513479 2.207729 2.399985 2.521543 2.651384 2.553431 2.701926 2.646947 2.746640 2.535344 2.838623 2.747902 2.883166 2.656838 2.565284 2.823771 2.851273 2.917270 2.891329 2.913708 2.498601 2.655796 3.011521 2.955661 2.768962 2.742652 2.907271 2.846871 2.983611 2.934388 2.785305 2.805127 2.822068 3.191947 3.013051 3.886289 4.766226 5.031418 5.375366 13.845771 13.869690 13.862915 29.795940 57.410425 57.403811 57.408178 57.390477 57.408826 57.395951 57.392101 57.406946 57.399031 57.399357 57.394209 57.380141 80.068548 105.854611 105.844777 105.841435 495.319647 1.136805623125D+03 PT2572.200S Fri Dec 1 22:01:39 2017 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 25 26 27 28 S O O O N C C C C C C C C C C C C H H H H H H H H H H H 0.266234 -0.255319 -0.408173 -0.216121 -0.008387 0.368163 -0.082982 -0.261873 -0.494512 0.337093 -0.297700 -0.351057 -0.155664 -0.413528 -0.781141 -0.540388 0.279956 0.280811 0.262364 0.251723 0.297626 0.239922 0.297880 0.308689 0.246845 0.224291 0.225162 0.380087 0.00000 -10.06050 -9.97519 -9.96240 -9.95773 -9.95735 -9.94212 -9.93486 -9.93408 -9.91955 -9.91476 -9.91402 -9.90969 -7.71516 -5.73880 -5.73332 -5.72415 -1.03675 -0.97599 -0.95677 -0.86494 -0.78274 -0.76952 -0.72976 -0.69425 -0.68489 -0.65360 -0.63791 -0.58831 -0.57099 -0.56510 -0.53317 -0.48891 -0.47796 -0.47271 -0.45787 -0.43709 -0.43501 -0.42272 -0.41992 -0.40981 -0.39553 -0.39362 -0.38681 -0.37448 -0.37189 -0.35850 -0.35630 -0.34974 -0.32856 -0.32208 -0.30813 -0.29598 -0.29036 -0.28649 -0.27180 -0.25629 -0.23128 -0.21640 -0.20264 -0.19065 -0.09088 -0.08330 -0.04705 -0.02274 0.00226 0.01099 0.02744 0.03751 0.04106 0.08496 0.10081 0.10751 0.11587 0.12569 0.12675 0.13753 0.14596 0.14904 0.15498 0.15896 0.16271 0.17254 0.18258 0.19444 0.20189 0.22218 0.22464 0.22584 0.23434 0.24741 0.26319 0.26542 0.27450 0.27682 0.28389 0.29157 0.30515 0.30682 0.31725 0.32110 0.32783 0.33754 0.34165 0.35037 0.35331 0.36584 0.37216 0.37735 0.38803 0.39565 0.40002 0.40804 0.41067 0.41368 0.43133 0.43864 0.45056 0.45594 0.46318 0.47462 0.48878 0.50671 0.52496 0.54454 0.55649 0.57568 0.58487 0.60482 0.61231 0.61939 0.63591 0.64450 0.65510 0.66837 0.68164 0.69208 0.70630 0.72013 0.74668 0.76795 0.77524 0.78060 0.78962 0.80640 0.82025 0.84413 0.86747 0.89624 0.90446 0.94489 0.95650 0.96284 0.98039 1.01324 1.02126 1.03907 1.04932 1.05894 1.07829 1.09664 1.11446 1.12785 1.14600 1.15915 1.21131 1.24952 1.27171 1.35388 1.39098 1.44255 1.48764 1.57765 1.63514 1.78372 5.12048 5.15112 5.27413 7.47824 22.26942 22.34071 22.46957 22.50594 22.55252 22.55691 22.56454 22.62614 22.66210 22.71742 22.73920 22.77849 31.55185 41.42625 41.49509 41.55180 191.73774 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74108 1.22728 0.97874 1.00660 1.08616 0.87314 1.78924 1.79765 1.80732 0.21229 0.21109 0.20957 0.58225 0.68849 0.81253 0.34656 0.58058 0.82394 1.13233 0.85936 0.94527 0.90162 1.04835 1.07436 1.30683 0.22585 0.29343 0.47661 1.13238 0.85937 0.95732 0.88275 1.12093 1.18998 1.13135 0.35115 0.41498 0.35878 1.13255 0.85915 0.97801 0.85483 1.17206 1.05093 1.14915 0.41901 0.21604 0.40256 1.15979 0.83026 0.88985 0.76297 1.04360 1.03787 0.83236 0.05616 0.12335 0.28309 1.17433 0.81380 0.75245 0.43769 0.89909 0.92190 0.78999 -0.20957 -0.18549 0.20892 1.17436 0.81386 0.76232 0.40126 0.92784 0.86057 0.79568 0.00203 0.10840 0.22201 1.17445 0.81388 0.74375 0.66065 0.88096 0.89100 0.79028 0.00171 0.01779 0.26427 1.17427 0.81400 0.74260 0.58762 0.91420 0.92945 0.80296 0.13266 0.13810 0.25090 1.17447 0.81395 0.77614 0.32759 0.94666 0.77724 0.80294 -0.13239 -0.01704 0.19877 1.17440 0.81398 0.75526 0.55731 0.92294 0.93870 0.74472 0.09144 0.07923 0.22094 1.17433 0.81410 0.74800 0.54467 0.93465 0.90808 0.79016 0.14221 0.01879 0.27553 1.17434 0.81403 0.75052 0.54423 0.95978 0.89659 0.77438 0.15372 -0.14649 0.23275 1.17442 0.81412 0.76757 0.51544 0.87240 0.95538 0.75538 0.14504 0.17917 0.22551 1.17428 0.81419 0.71921 0.81859 0.83301 0.94665 0.89059 0.14469 0.24035 0.17480 1.17435 0.81431 0.74851 0.68829 0.70483 0.96490 0.96525 0.06275 0.22610 0.18722 1.17470 0.81404 0.81474 0.19617 0.77902 0.84336 0.79679 0.09901 0.05533 0.13978 0.50905 0.22630 0.51139 0.22772 0.51510 0.23789 0.50765 0.21431 0.51615 0.24319 0.50209 0.20180 0.50369 0.19323 0.51267 0.23927 0.51174 0.26547 0.51171 0.26497 0.47149 0.14327 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 25 26 27 28 S O O O N C C C C C C C C C C C C H H H H H H H H H H H 0.225497 -0.264010 -0.398994 -0.234287 -0.019295 0.396883 -0.068328 -0.238743 -0.486766 0.331669 -0.298924 -0.350517 -0.153844 -0.404423 -0.756350 -0.536511 0.287072 0.264653 0.260896 0.247007 0.278043 0.240657 0.296109 0.303088 0.248056 0.222790 0.223323 0.385247 0.00000 -6.96759497e-02 1.01610404e+00 1.17860000e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1771 2.5827 0.2996 2.6060 -72.6843 -112.2203 -105.4933 -8.6644 0.7945 0.2247 24.1150 -15.4210 -8.6940 -8.6644 0.7945 0.2247 -61.0045 1.0213 -39.6172 -42.6777 59.3222 -36.5146 15.2565 -6.0235 -9.7126 1.6171 -4360.9008 -1768.4999 -218.0557 242.6535 -147.3520 336.7639 70.2850 31.5688 85.8882 -1193.4332 -855.1847 -352.7366 30.3426 54.6549 148.3058 0 -1141.3366308 4.01E-9 4.312E-5 17.9289138,-11.4651169,-6.4637969,-6.441759,0.5906638,0.1670635 C01 [X(C12H11N1O3S1)] -0.0696759 1.016104 0.11786 @ 0.000099776 0.000059814 0.000021937 -0.000006670 0.000029099 -0.000000343 -0.000053207 -0.000047184 0.000026413 0.000042277 0.000029095 -0.000022508 -0.000056795 0.000022084 -0.000029438 0.000114474 -0.000002085 -0.000001946 0.000006303 -0.000060366 -0.000026587 -0.000231793 -0.000086990 0.000034304 -0.000063750 0.000039230 -0.000013096 0.000025707 -0.000047922 0.000004556 0.000001969 0.000033412 0.000003626 0.000010236 0.000001151 0.000004085 0.000022210 -0.000006606 -0.000003274 0.000067979 0.000051709 0.000079730 -0.000043476 0.000001037 -0.000062633 0.000000275 -0.000006342 0.000006785 0.000045024 0.000062956 0.000066117 0.000013703 -0.000009446 0.000013467 -0.000016084 0.000008722 -0.000005665 0.000005078 -0.000015813 -0.000004010 -0.000011790 -0.000020224 -0.000032570 -0.000015662 -0.000011539 -0.000034563 -0.000018122 -0.000008634 -0.000011414 0.000035458 -0.000017135 -0.000006614 0.000003569 0.000002407 0.000007044 0.000005855 0.000000818 -0.000006929 0.000007056 0.000006751 0.000012274 0.000010399 -0.000007999 -0.000018747 238.19829999999985 AuxInfo=1/0/N:16,12,11,13,14,9,15,10,6,7,8,17,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28SOOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s6;s2s9;s7;s10s11;s8;s5s13;s1;s2;s3s4s15;s9;s11;s12;s13;s14;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000224792 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.19829999999985 0 1 AuxInfo=1/0/N:16,12,11,13,14,9,15,10,6,7,8,17,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28SOOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s6;s2s9;s7;s10s11;s8;s5s13;s1;s2;s3s4s15;s9;s11;s12;s13;s14;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30782.inp" -scrdir="/scratch/" chk=000224792-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 000224792 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000204 0.000051 0.018133 0.004558 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.986561e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1227.6673760198 200 464 200 65 65 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 28 28 28 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 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:16,12,11,13,14,9,15,10,6,7,8,17,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28SOOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s6;s2s9;s7;s10s11;s8;s5s13;s1;s2;s3s4s15;s9;s11;s12;s13;s14;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.216673 0.000000 3.453340 8.564385 0.000000 3.618825 8.587043 2.324308 0.000000 4.715161 5.636369 7.208086 5.697887 0.000000 2.814837 3.696857 6.023120 5.313206 2.506199 0.000000 4.157667 4.247189 7.130023 6.029169 1.389758 1.454973 0.000000 1.842796 4.909503 4.698339 3.886441 2.873268 1.446342 2.468606 0.000000 3.122919 2.372832 6.534457 6.280746 3.778866 1.424341 2.483583 2.536835 0.000000 4.521489 1.401886 7.923670 7.621436 4.235658 2.454383 2.847249 3.805073 1.402265 0.000000 5.293354 3.750995 8.433966 7.440023 2.413985 2.480138 1.428682 3.775984 2.834939 2.443428 0.000000 5.453462 2.500397 8.788582 8.137270 3.705190 2.856367 2.463988 4.300576 2.463659 1.433222 1.395518 0.000000 2.859950 6.133722 4.801575 3.320815 2.457226 2.455076 2.785369 1.396768 3.786320 4.907311 4.213999 5.087536 0.000000 4.176559 6.386157 6.176415 4.468324 1.344718 2.803477 2.331586 2.439103 4.224740 5.027948 3.629608 4.794564 1.432933 0.000000 1.898965 6.982952 2.396327 2.472335 5.484188 4.230504 5.332731 2.914015 4.832577 6.222461 6.630953 7.015839 3.162625 4.560886 0.000000 6.669510 1.465898 10.020492 9.978682 6.496122 4.912291 5.149103 6.229460 3.717563 2.459247 4.284447 2.889664 7.366299 7.426609 8.424923 0.000000 2.834995 8.021869 1.396077 1.251968 5.987337 5.074858 6.047041 3.659882 5.813686 7.205307 7.412323 7.917636 3.538348 4.888526 1.513379 9.460230 0.000000 2.687091 2.544290 6.042256 6.175985 4.694657 2.200235 3.487494 2.815921 1.094372 2.148981 3.928654 3.443175 4.198238 4.924371 4.475978 4.007547 5.513515 0.000000 6.260451 4.667205 9.275889 8.086011 2.588799 3.457637 2.159283 4.626335 3.928728 3.448746 1.094165 2.176336 4.809042 3.927803 7.478683 4.964930 8.187874 5.022627 0.000000 6.512777 2.781111 9.861262 9.223887 4.571654 3.950192 3.450470 5.394175 3.455207 2.203475 2.158236 1.093825 6.148717 5.753328 8.095708 2.574723 9.008503 4.343211 2.508357 0.000000 3.055654 7.081658 4.106725 2.328816 3.415630 3.465633 3.876265 2.185408 4.710895 5.914593 5.304297 6.169813 1.094181 2.181086 2.740804 8.365671 2.766701 4.959291 5.866061 7.236330 0.000000 5.046547 7.459950 6.573090 4.587743 2.079407 3.899849 3.316500 3.427062 5.320695 6.088857 4.491533 5.748002 2.187714 1.096380 5.123693 8.458067 5.243027 6.010186 4.585938 6.647319 2.493113 0.000000 2.473605 7.131659 3.300130 2.689758 5.021295 4.131750 5.033911 2.841567 4.919025 6.248685 6.356732 6.879609 2.796800 4.051980 1.099406 8.523130 2.160943 4.751235 7.116801 7.952368 2.372130 4.524984 0.000000 2.420853 7.268675 2.485184 3.299290 6.432292 4.954586 6.157413 3.778339 5.318031 6.683396 7.376300 7.613111 4.201148 5.582391 1.099378 8.718094 2.162244 4.775801 8.276742 8.664791 3.828029 6.170318 1.809877 0.000000 7.148563 2.046561 10.411198 10.590749 7.496964 5.728520 6.127768 6.955166 4.418987 3.330162 5.350574 3.961531 8.174357 8.356807 8.913810 1.099703 9.972823 4.465853 6.060865 3.668715 9.128067 9.411055 9.095550 9.093235 0.000000 7.103133 2.135579 10.528623 10.348996 6.485080 5.149350 5.201591 6.508909 4.092614 2.789025 4.208929 2.877560 7.559502 7.493986 8.747828 1.107157 9.865472 4.508763 4.757545 2.370885 8.590038 8.485392 8.714287 9.047209 1.803488 0.000000 7.080671 2.135271 10.367527 10.217631 6.490750 5.146376 5.203661 6.501189 4.090104 2.787528 4.213553 2.879368 7.552664 7.495867 8.885690 1.107141 9.795340 4.510035 4.765290 2.375518 8.570659 8.488095 9.003474 9.275774 1.803382 1.811016 0.000000 4.253888 9.298162 0.995703 2.410955 7.662030 6.668494 7.688643 5.332978 7.249919 8.622005 9.008965 9.427596 5.279473 6.576506 3.268266 10.738771 1.969504 6.810708 9.802815 10.497812 4.495020 6.863052 4.075914 3.460238 11.148389 11.281724 11.013134 0.000000 C12H11NO3S 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 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:16,12,11,13,14,9,15,10,6,7,8,17,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28SOOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s6;s2s9;s7;s10s11;s8;s5s13;s1;s2;s3s4s15;s9;s11;s12;s13;s14;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8139481 0.2181038 0.1753741 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= 8256 NPrTT= 42005 LenC2= 7144 LenP2D= 23151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.32D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1141.03449066027 -1140.96760862842 0.066882031850 -1141.19638636952 -0.228777741099 -1141.12620720013 0.070179169385 -1141.30487492560 -0.178667725464 -1141.33473491969 -0.029859994095 -1141.33630775372 -0.001572834032 -1141.33668560125 -0.000377847523 -1141.33675769587 -0.000072094625 -1141.33676187667 -0.000004180802 -1141.33660669848 0.000155178192 -1141.33660630090 0.000000397585 -1141.33660702653 -0.000000725630 -1141.33660709778 -0.000000071257 -1141.33660714124 -0.000000043452 -1141.33660714577 -0.000000004532 -1141.33660714592 -0.000000000146 -1141.33660714594 -0.000000000025 -1141.33660715 18 1.136805755523e+03 -5.136579015863e+03 1.630769277174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083737. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.01D-14 1.15D-09 XBig12= 6.26D+02 1.24D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.01D-14 1.15D-09 XBig12= 2.13D+02 1.76D+00. 84 vectors produced by pass 2 Test12= 1.01D-14 1.15D-09 XBig12= 1.75D+00 1.64D-01. 84 vectors produced by pass 3 Test12= 1.01D-14 1.15D-09 XBig12= 1.29D-03 3.69D-03. 72 vectors produced by pass 4 Test12= 1.01D-14 1.15D-09 XBig12= 1.82D-07 3.46D-05. 15 vectors produced by pass 5 Test12= 1.01D-14 1.15D-09 XBig12= 1.81D-11 3.92D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.15D-09 XBig12= 2.59D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 426 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.694 -10.903 184.766 -4.354 -1.327 79.912 473.023 -37.330 439.962 -14.864 -3.806 124.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1528.300S Fri Dec 1 22:08:17 2017 -88.11453 -18.82984 -18.80007 -18.78723 -13.99513 -10.06049 -9.97519 -9.96240 -9.95773 -9.95734 -9.94212 -9.93486 -9.93409 -9.91956 -9.91477 -9.91402 -9.90970 -7.71515 -5.73880 -5.73331 -5.72414 -1.03675 -0.97599 -0.95676 -0.86494 -0.78274 -0.76953 -0.72976 -0.69425 -0.68489 -0.65359 -0.63792 -0.58831 -0.57099 -0.56510 -0.53318 -0.48891 -0.47797 -0.47270 -0.45787 -0.43709 -0.43501 -0.42271 -0.41992 -0.40980 -0.39553 -0.39362 -0.38681 -0.37448 -0.37189 -0.35850 -0.35629 -0.34975 -0.32856 -0.32208 -0.30813 -0.29598 -0.29036 -0.28649 -0.27180 -0.25629 -0.23128 -0.21640 -0.20264 -0.19065 -0.09088 -0.08330 -0.04705 -0.02274 0.00228 0.01100 0.02745 0.03751 0.04106 0.08496 0.10080 0.10751 0.11588 0.12570 0.12675 0.13754 0.14596 0.14904 0.15500 0.15896 0.16272 0.17254 0.18258 0.19445 0.20189 0.22225 0.22464 0.22587 0.23433 0.24741 0.26321 0.26542 0.27450 0.27682 0.28389 0.29160 0.30518 0.30681 0.31724 0.32112 0.32783 0.33756 0.34165 0.35038 0.35331 0.36582 0.37218 0.37734 0.38803 0.39564 0.40001 0.40803 0.41066 0.41370 0.43132 0.43865 0.45056 0.45593 0.46315 0.47462 0.48879 0.50671 0.52495 0.54453 0.55648 0.57568 0.58487 0.60483 0.61229 0.61938 0.63590 0.64451 0.65511 0.66839 0.68162 0.69208 0.70630 0.72014 0.74667 0.76796 0.77527 0.78061 0.78962 0.80641 0.82026 0.84413 0.86746 0.89624 0.90446 0.94489 0.95650 0.96284 0.98039 1.01323 1.02129 1.03907 1.04932 1.05893 1.07828 1.09664 1.11447 1.12783 1.14599 1.15914 1.21132 1.24951 1.27170 1.35387 1.39100 1.44254 1.48763 1.57767 1.63516 1.78372 5.12048 5.15111 5.27415 7.47825 22.26942 22.34073 22.46957 22.50594 22.55252 22.55691 22.56454 22.62614 22.66210 22.71742 22.73920 22.77849 31.55184 41.42625 41.49510 41.55180 191.73775 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 25 26 27 28 S O O O N C C C C C C C C C C C C H H H H H H H H H H H 0.225348 -0.264035 -0.399015 -0.234386 -0.019260 0.396911 -0.068494 -0.238546 -0.486612 0.331809 -0.298884 -0.350717 -0.153836 -0.404449 -0.756518 -0.536490 0.287328 0.264632 0.260880 0.247041 0.278007 0.240682 0.296107 0.303116 0.248052 0.222794 0.223304 0.385231 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 16 17 S O O O N C C C C C C C C C C C C 0.225348 -0.264035 -0.013784 -0.234386 -0.019260 0.396911 -0.068494 -0.238546 -0.221980 0.331809 -0.038003 -0.103676 0.124171 -0.163767 -0.157295 0.157659 0.287328 0.00000 3.05241148e-01 -9.47861297e-01 2.43648628e-01 2.62694029e+02 -1.09034997e+01 1.84765944e+02 -4.35429532e+00 -1.32683351e+00 7.99118380e+01 -6.5750 -3.9619 -1.4706 0.0007 0.0008 0.0017 24.3716 43.7129 66.4937 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 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|A|A|A|A|A|A|A|A|A|A|A|A 24.0780 43.6929 66.4884 73.1796 87.2677 116.7086 147.7046 169.2694 193.5674 211.2339 238.9742 248.4719 322.9874 334.9063 403.4949 412.7927 423.5138 427.2890 510.8269 520.5466 527.2698 548.7878 566.4152 581.7092 653.7587 658.1344 659.9253 692.1745 740.8970 775.9782 791.3846 826.1532 843.8958 857.9256 869.9128 876.9308 896.4299 953.7709 962.0998 965.3839 1002.0676 1062.1627 1081.2441 1109.9561 1130.4120 1144.8278 1172.8462 1178.6339 1206.0839 1242.1424 1253.5869 1258.8911 1315.3243 1324.1594 1359.7418 1381.6064 1421.2029 1427.3163 1435.8345 1449.0775 1468.6596 1473.4913 1495.9679 1541.8250 1562.1375 1631.1684 1653.6834 2962.5767 3052.5028 3066.1103 3126.6452 3127.4079 3150.8629 3152.8773 3155.4743 3156.1442 3174.3434 3516.8678 7.5878 8.7760 6.8358 3.5745 4.6347 6.5971 5.2798 5.0447 3.9522 3.0686 1.4926 4.6485 4.3085 7.1566 2.2900 6.2893 4.7659 3.8387 4.6325 4.8195 3.9966 4.5886 4.9856 2.5692 1.7691 6.4925 3.6175 6.0363 6.4814 2.4906 6.6021 1.7574 4.4935 1.4111 4.9846 1.7365 1.9631 2.4903 1.8033 1.4461 4.1271 1.9725 2.2694 1.2566 1.5645 1.6914 1.5373 1.2325 2.0709 1.2707 2.4234 1.6407 2.7616 2.6330 2.0119 3.7738 2.3849 1.1562 1.5407 2.2189 1.0507 1.0797 3.5743 7.1276 6.6055 6.9935 8.5829 1.0329 1.1042 1.0573 1.0897 1.0993 1.1085 1.0871 1.0958 1.0914 1.0971 1.0641 0.0026 0.0099 0.0178 0.0113 0.0208 0.0529 0.0679 0.0852 0.0872 0.0807 0.0502 0.1691 0.2648 0.4729 0.2197 0.6314 0.5036 0.4129 0.7122 0.7694 0.6547 0.8142 0.9424 0.5122 0.4455 1.6569 0.9282 1.7039 2.0962 0.8836 2.4362 0.7067 1.8854 0.6119 2.2225 0.7868 0.9295 1.3347 0.9835 0.7940 2.4417 1.3111 1.5632 0.9121 1.1779 1.3061 1.2459 1.0088 1.7748 1.1551 2.2438 1.5320 2.8150 2.7200 2.1917 4.2442 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