Gaussian 09 GINC-KIMIK2025 CBGUSER 000080704 EM64L-G09RevD.01 11-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 250.18739999999985 0 1 AuxInfo=1/0/N:20,18,19,11,16,17,8,9,10,13,7,5,15,12,4,6,14,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:33OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s5;s8s9;s1s7;s10s12;s2s3;s14;s15;s15;s16;s17;s18s19;s7;s8;s9;s10;s3;s11;s13;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11186.inp" -scrdir="/scratch/" chk=000080704.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 000080704 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 12 33 14 6 14 25 5 6 7 8 10 9 12 21 11 22 11 23 13 24 26 13 27 15 16 17 18 28 19 29 20 30 20 31 32 1.3613 0.9727 1.2262 1.4004 1.398 1.0133 1.4153 1.4044 1.4043 1.4044 1.4044 1.395 1.3952 1.086 1.3951 1.0881 1.3918 1.0853 1.3951 1.0881 1.0862 1.3916 1.0867 1.4865 1.3791 1.3791 1.3948 1.0859 1.3949 1.0852 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 6 6 14 5 5 6 4 4 8 3 3 4 4 4 12 5 5 11 6 6 11 5 5 13 8 8 9 1 1 7 10 10 12 2 2 3 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 33 14 25 25 6 7 7 8 10 10 4 9 9 12 21 21 11 22 22 11 23 23 13 24 24 9 26 26 7 13 13 12 27 27 3 15 15 16 17 17 18 28 28 19 29 29 20 30 30 20 31 31 19 32 32 108.9226 127.834 115.2419 115.9209 119.2718 119.2738 121.4544 119.2732 119.2723 121.4546 121.7419 117.5742 120.6838 120.6815 122.5945 116.7204 120.6817 120.5316 118.7865 120.0462 122.5826 117.3234 120.6836 120.5256 118.7908 120.0433 119.9076 120.0466 119.9832 119.9718 120.045 120.0439 119.2179 120.7382 127.0192 117.7565 115.2134 118.9004 118.7975 122.302 118.8497 122.0858 119.0632 118.848 123.4376 117.6766 120.0099 120.0127 119.9773 120.0015 120.0362 119.9604 119.9888 120.0108 120.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 33 33 14 14 25 25 6 6 25 25 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 8 8 3 3 4 4 4 4 21 21 5 5 22 22 6 6 23 23 5 5 24 24 1 1 7 7 2 2 3 3 14 14 17 17 14 14 16 16 15 15 28 28 15 15 29 29 16 16 30 30 17 17 31 31 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 6 6 6 6 14 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 13 4 9 4 9 2 15 2 15 8 10 8 10 3 9 3 9 12 21 12 21 11 22 11 22 13 24 13 24 11 23 11 23 1 13 1 13 9 26 9 26 8 26 8 26 12 27 12 27 10 27 10 27 16 17 16 17 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 32 -179.9935 -0.0131 -149.981 30.0024 17.9926 -162.0241 0.0033 -178.7585 -167.9008 13.3374 0.0123 179.9907 -179.9958 -0.0174 179.9713 -0.0116 -0.0204 179.9967 0.0158 -179.276 -179.9925 0.7158 -0.0097 179.8647 -179.9877 -0.1132 0.0157 -179.9951 179.9937 -0.0171 -179.9754 2.6078 0.0081 -177.4086 179.9683 -0.0121 -0.6998 179.3198 0.0063 179.4267 -179.8703 -0.4499 -0.0054 -179.425 177.5446 -1.875 -0.012 -180.0 179.9986 0.0106 -179.9703 0.0175 0.0101 179.9978 28.1936 -151.8825 -152.9236 27.0004 179.9167 0.316 -0.0044 -179.6052 -179.9231 2.3682 -0.0019 -177.7106 0.0055 -179.9283 179.6186 -0.3153 0.007 -179.4988 177.848 -1.6578 -0.0005 179.9007 179.9334 -0.1654 -0.0059 -179.9071 179.5003 -0.4009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9316 LenP2D= 30337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.38D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00571 0.01314 0.01772 0.01792 0.01929 0.01975 0.01997 0.02009 0.02036 0.02049 0.02087 0.02093 0.02096 0.02100 0.02157 0.02157 0.02159 0.02160 0.02163 0.02169 0.02174 0.02181 0.02189 0.02201 0.02255 0.02284 0.02365 0.02414 0.04922 0.13446 0.15549 0.15995 0.15998 0.15999 0.16000 0.16001 0.16002 0.16003 0.16013 0.16090 0.16182 0.16376 0.21929 0.22013 0.22020 0.22258 0.22818 0.23334 0.23599 0.23701 0.24600 0.24622 0.24921 0.25217 0.25803 0.28782 0.33998 0.34375 0.35041 0.35057 0.35206 0.35263 0.35268 0.35275 0.35292 0.35298 0.35387 0.35635 0.36319 0.39311 0.41630 0.42175 0.42455 0.43401 0.43682 0.44248 0.45379 0.45573 0.45677 0.45870 0.45917 0.46192 0.46238 0.46542 0.46866 0.47491 0.48857 0.49809 0.51234 0.52330 0.53237 0.90388 RFO step: Lambda=-5.43440227D-07. 1 2 3 0.00249603 0.00000343 0.00000000 0.00000210 0.00000150 0.00000150 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 R30 R31 R32 R33 R34 R35 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.65820 1.86860 2.40064 2.68399 2.64178 1.92726 2.74184 2.74682 2.70647 2.70687 2.70772 2.65640 2.64071 2.06971 2.63504 2.07086 2.69357 2.06168 2.63348 2.07115 2.06934 2.70265 2.07411 2.85225 2.68109 2.68528 2.66395 2.06890 2.66875 2.07417 2.67462 2.07004 2.67210 2.07007 2.07037 1.93746 2.24949 2.02258 2.01047 2.06148 2.06783 2.15388 2.09729 2.07538 2.11051 2.05360 2.13131 2.09826 2.10935 2.14892 2.02488 2.09518 2.07739 2.11061 2.10242 2.07388 2.10688 2.12425 2.06712 2.09181 2.11170 2.10028 2.07120 2.04236 2.12940 2.11142 2.07813 2.10612 2.09893 2.16004 2.11973 2.00330 2.04522 2.15842 2.07903 2.10309 2.06098 2.11908 2.10006 2.11301 2.06895 2.09663 2.09156 2.09499 2.09724 2.09025 2.09561 2.09004 2.09781 2.09527 3.12467 -0.01774 -3.12053 0.02748 -0.01947 3.12853 0.07358 -3.08402 -3.02771 0.09787 -0.00483 3.13784 3.13739 -0.00313 -3.12572 0.00959 0.01522 -3.13266 0.00334 -3.12833 -3.13759 0.01393 -0.00121 -3.14072 3.13928 -0.00023 0.00028 -3.14107 -3.14022 0.00160 3.12666 -0.01966 -0.00836 3.12850 3.14010 -0.00068 -0.01074 3.13167 0.00271 -3.13845 -3.14101 0.00101 0.00213 -3.13990 -3.13465 0.00652 0.00240 -3.14060 -3.13943 0.00075 3.14022 0.00003 -0.00223 3.14077 0.38728 -2.71938 -2.73872 0.43781 -3.13271 0.00032 -0.02440 3.10864 3.12650 0.03765 0.02048 -3.06837 0.01005 -3.13422 -3.12269 0.01622 -0.00225 -3.13027 3.08791 -0.04010 0.00846 3.13806 -3.13044 -0.00085 -0.01233 3.14124 3.11564 -0.01396 0.00013 -0.00001 0.00006 0.00009 0.00003 -0.00001 -0.00009 0.00002 0.00000 0.00000 -0.00003 0.00005 -0.00002 -0.00002 -0.00005 -0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00008 -0.00002 -0.00012 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00024 -0.00014 -0.00010 0.00004 0.00001 -0.00005 0.00001 0.00002 -0.00004 -0.00013 0.00018 -0.00005 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00012 -0.00009 -0.00003 0.00009 -0.00013 0.00004 -0.00003 0.00003 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00004 0.00008 0.00008 0.00010 0.00000 0.00004 0.00016 0.00001 0.00003 0.00006 -0.00005 -0.00006 -0.00001 -0.00007 0.00001 0.00006 0.00000 -0.00008 0.00003 0.00001 0.00008 -0.00001 -0.00020 0.00013 0.00007 -0.00005 0.00004 -0.00006 0.00003 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00016 0.00010 -0.00007 -0.00005 -0.00009 -0.00004 0.00013 0.00004 0.00000 -0.00004 -0.00025 0.00022 0.00003 -0.00002 -0.00005 0.00006 -0.00001 -0.00015 0.00015 -0.00002 -0.00012 0.00014 0.00006 -0.00017 0.00011 0.00003 0.00009 -0.00012 -0.00011 0.00000 0.00011 -0.00012 0.00020 -0.00008 0.00002 0.00001 -0.00003 -0.00001 0.00005 -0.00005 0.00003 -0.00019 0.00017 -0.00001 -0.00028 0.00028 -0.00003 -0.00001 0.00003 0.00003 -0.00004 0.00001 0.00002 0.00001 -0.00003 0.00046 0.00048 -0.00082 -0.00062 -0.00098 -0.00079 -0.00060 -0.00081 -0.00044 -0.00065 0.00016 0.00016 0.00029 0.00028 -0.00005 -0.00024 -0.00018 -0.00037 -0.00022 -0.00059 -0.00009 -0.00046 0.00002 0.00013 0.00003 0.00013 -0.00011 -0.00008 -0.00012 -0.00008 -0.00007 -0.00087 0.00013 -0.00067 0.00001 -0.00001 0.00034 0.00032 -0.00013 0.00004 -0.00024 -0.00007 0.00006 -0.00011 0.00087 0.00070 -0.00012 -0.00009 -0.00016 -0.00013 0.00017 0.00014 0.00019 0.00016 0.00117 0.00159 0.00138 0.00180 0.00004 0.00007 -0.00036 -0.00033 -0.00011 0.00006 0.00031 0.00048 0.00016 0.00021 0.00013 0.00018 -0.00007 0.00014 -0.00025 -0.00004 0.00009 -0.00010 0.00004 -0.00015 -0.00014 0.00006 -0.00035 -0.00016 0.00029 0.00000 0.00005 0.00011 0.00001 0.00005 -0.00025 -0.00001 -0.00002 0.00005 -0.00005 0.00002 -0.00003 -0.00004 -0.00008 -0.00002 0.00006 -0.00006 0.00007 -0.00004 -0.00002 -0.00016 -0.00003 -0.00035 -0.00009 -0.00006 -0.00002 -0.00005 -0.00001 -0.00007 0.00002 -0.00003 -0.00007 -0.00003 -0.00002 -0.00015 0.00049 -0.00032 -0.00015 0.00011 0.00011 -0.00021 0.00001 0.00008 -0.00009 -0.00026 0.00036 -0.00010 -0.00018 -0.00009 0.00028 -0.00003 0.00004 -0.00002 0.00001 0.00008 -0.00009 -0.00014 0.00007 0.00007 -0.00001 0.00006 -0.00005 0.00010 -0.00023 0.00012 0.00001 0.00003 -0.00004 0.00020 -0.00002 -0.00019 0.00056 -0.00080 0.00024 -0.00022 0.00022 -0.00001 -0.00006 -0.00036 0.00041 0.00004 0.00010 -0.00014 -0.00011 0.00018 -0.00007 0.00010 -0.00007 -0.00003 0.00244 0.00268 -0.00172 -0.00223 -0.00102 -0.00153 0.00148 0.00098 0.00079 0.00029 0.00026 0.00015 0.00018 0.00008 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0.00010 0.00012 0.00014 -0.00014 -0.00016 -0.00030 -0.00032 2.65866 1.86863 2.40077 2.68418 2.64188 1.92731 2.74164 2.74697 2.70646 2.70695 2.70773 2.65637 2.64062 2.06966 2.63489 2.07085 2.69370 2.06163 2.63348 2.07114 2.06933 2.70257 2.07407 2.85170 2.68113 2.68528 2.66388 2.06889 2.66869 2.07412 2.67466 2.07002 2.67204 2.07006 2.07036 1.93716 2.25009 2.02220 2.01028 2.06150 2.06789 2.15379 2.09734 2.07546 2.11038 2.05310 2.13187 2.09820 2.10915 2.14878 2.02522 2.09515 2.07729 2.11075 2.10241 2.07383 2.10694 2.12418 2.06702 2.09199 2.11173 2.10043 2.07103 2.04236 2.12917 2.11166 2.07802 2.10635 2.09881 2.16026 2.11972 2.00308 2.04577 2.15767 2.07922 2.10290 2.06101 2.11924 2.09999 2.11236 2.06965 2.09665 2.09165 2.09489 2.09716 2.09038 2.09556 2.09017 2.09776 2.09520 3.12757 -0.01459 -3.12307 0.02462 -0.02147 3.12622 0.07446 -3.08385 -3.02736 0.09751 -0.00442 3.13814 3.13786 -0.00277 -3.12647 0.00915 0.01441 -3.13316 0.00300 -3.12908 -3.13788 0.01323 -0.00131 -3.14099 3.13929 -0.00038 0.00022 -3.14119 -3.14040 0.00137 3.12713 -0.01907 -0.00821 3.12878 3.14038 -0.00065 -0.01009 3.13207 0.00250 -3.13874 -3.14105 0.00090 0.00230 -3.13964 -3.13460 0.00665 0.00215 -3.14083 -3.13963 0.00058 3.14023 0.00002 -0.00196 3.14102 0.39043 -2.71595 -2.73488 0.44193 -3.13266 0.00027 -0.02463 3.10829 3.12641 0.03785 0.02067 -3.06789 0.01015 -3.13415 -3.12248 0.01640 -0.00225 -3.13010 3.08759 -0.04026 0.00855 3.13816 -3.13032 -0.00071 -0.01247 3.14109 3.11534 -0.01429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000041 0.009205 0.002496 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.636599e-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 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 12 33 14 6 14 25 5 6 7 8 10 9 12 21 11 22 11 23 13 24 26 13 27 15 16 17 18 28 19 29 20 30 20 31 32 1.4067 0.9888 1.2704 1.4203 1.398 1.0199 1.4509 1.4536 1.4322 1.4324 1.4329 1.4057 1.3974 1.0952 1.3944 1.0959 1.4254 1.091 1.3936 1.096 1.095 1.4302 1.0976 1.5093 1.4188 1.421 1.4097 1.0948 1.4122 1.0976 1.4153 1.0954 1.414 1.0954 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 6 6 14 5 5 6 4 4 8 3 3 4 4 4 12 5 5 11 6 6 11 5 5 13 8 8 9 1 1 7 10 10 12 2 2 3 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 33 14 25 25 6 7 7 8 10 10 4 9 9 12 21 21 11 22 22 11 23 23 13 24 24 9 26 26 7 13 13 12 27 27 3 15 15 16 17 17 18 28 28 19 29 29 20 30 30 20 31 31 19 32 32 111.0083 128.8865 115.8853 115.1917 118.1142 118.4778 123.408 120.1661 118.9104 120.9235 117.6629 122.1148 120.2213 120.8569 123.124 116.0169 120.045 119.0258 120.9291 120.4595 118.8243 120.7156 121.7106 118.4375 119.8519 120.9917 120.3371 118.6713 117.0187 122.0056 120.9756 119.0683 120.6717 120.26 123.7613 121.4515 114.7806 117.1823 123.6686 119.1194 120.4985 118.0852 121.4145 120.3244 121.0663 118.5422 120.128 119.8376 120.0342 120.1632 119.7625 120.0697 119.7506 120.1959 120.0499 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 33 33 14 14 25 25 6 6 25 25 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 8 8 3 3 4 4 4 4 21 21 5 5 22 22 6 6 23 23 5 5 24 24 1 1 7 7 2 2 3 3 14 14 17 17 14 14 16 16 15 15 28 28 15 15 29 29 16 16 30 30 17 17 31 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 6 6 6 6 14 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 13 4 9 4 9 2 15 2 15 8 10 8 10 3 9 3 9 12 21 12 21 11 22 11 22 13 24 13 24 11 23 11 23 1 13 1 13 9 26 9 26 8 26 8 26 12 27 12 27 10 27 10 27 16 17 16 17 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 179.0305 -1.0167 -178.793 1.5743 -1.1154 179.2518 4.2158 -176.7015 -173.4752 5.6076 -0.2769 179.7848 179.7591 -0.1793 -179.0904 0.5497 0.8718 -179.4882 0.1914 -179.24 -179.7706 0.798 -0.0696 -179.9501 179.8675 -0.013 0.0163 -179.9702 -179.9216 0.0919 179.1443 -1.1265 -0.4792 179.2499 179.9145 -0.0389 -0.6154 179.4312 0.155 -179.8201 -179.9668 0.0581 0.1218 -179.9027 -179.6022 0.3733 0.1375 -179.9433 -179.8762 0.043 179.9212 0.0017 -0.1278 179.9527 22.1893 -155.809 -156.9169 25.0848 -179.4909 0.0186 -1.3978 178.1117 179.1354 2.1573 1.1736 -175.8045 0.5759 -179.5778 -178.9171 0.9292 -0.1291 -179.3513 176.9244 -2.2978 0.4849 179.7973 -179.3611 -0.0487 -0.7066 179.9801 178.5133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,18,19,11,16,17,8,9,10,13,7,5,15,12,4,6,14,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:33OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s5;s8s9;s1s7;s10s12;s2s3;s14;s15;s15;s16;s17;s18s19;s7;s8;s9;s10;s3;s11;s13;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.239386 0.000000 5.098402 2.349890 0.000000 3.673241 4.307449 2.450065 0.000000 4.169800 5.266604 3.729613 1.415309 0.000000 4.837040 2.997908 1.400422 1.404378 2.432919 0.000000 2.387062 5.009697 2.873932 1.404300 2.432876 2.450015 0.000000 5.574130 5.204053 4.188259 2.432962 1.404409 2.788704 3.712077 0.000000 6.082732 2.921692 2.390814 2.432682 2.808504 1.395041 3.723707 2.414003 0.000000 3.656686 6.572085 4.882603 2.432907 1.404358 3.712079 2.788664 2.450094 4.212790 0.000000 6.389826 4.191245 3.673103 2.808544 2.432725 2.413996 4.212773 1.395089 1.391752 3.723816 0.000000 1.361297 6.366231 4.269022 2.432732 2.808503 3.723861 1.395209 4.212841 4.865356 2.413931 5.060518 0.000000 2.383806 7.039781 5.098972 2.808533 2.432739 4.212839 2.414013 3.723878 5.060495 1.395130 4.865407 1.391621 0.000000 6.322884 1.226186 1.397966 3.729530 4.911641 2.513394 4.180559 5.142438 2.968954 6.132274 4.342763 5.565781 6.404841 0.000000 6.789965 2.326137 2.436068 4.843369 6.148762 3.789379 4.951858 6.529384 4.403320 7.265973 5.787879 6.290469 7.326601 1.486489 0.000000 7.827669 2.783215 3.651180 5.990275 7.259485 4.925639 6.088825 7.576154 5.404025 8.379153 6.763171 7.392415 8.437026 2.468427 1.379116 0.000000 6.494298 3.515643 2.806906 5.035216 6.398071 4.175355 4.903189 6.937989 4.982285 7.398850 6.336065 6.160069 7.298464 2.467092 1.379083 2.415891 0.000000 8.536240 4.158312 4.789116 7.120827 8.449918 6.138139 7.038561 8.857451 6.708134 9.503635 8.083918 8.280246 9.429281 3.747168 2.388209 1.394750 2.789622 0.000000 7.333062 4.680405 4.181476 6.338665 7.722650 5.554317 6.042457 8.318357 6.373445 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13223 0.85949 0.94708 0.88121 1.14394 1.03115 1.31065 0.33348 0.25294 0.51813 1.13244 0.85924 0.97076 0.84497 1.31708 1.06923 1.02260 0.42374 0.23019 0.34232 1.15909 0.83111 0.81917 0.75779 0.97784 1.01148 1.15072 0.13031 0.20290 0.45429 1.17422 0.81371 0.75280 0.42369 0.93264 0.92898 0.80446 -0.13848 -0.10684 0.20519 1.17424 0.81379 0.75768 0.38228 0.92202 0.94003 0.79811 -0.34523 -0.12639 0.19699 1.17426 0.81392 0.76170 0.27926 0.83973 0.94872 0.83129 -0.13345 -0.07423 0.19470 1.17422 0.81401 0.74010 0.54407 0.92399 0.92293 0.82368 0.20520 0.10857 0.26519 1.17432 0.81400 0.75073 0.54610 0.94447 0.91965 0.77286 0.22428 0.08185 0.24992 1.17430 0.81403 0.75338 0.53116 0.95713 0.92542 0.76606 0.11519 0.10116 0.23073 1.17436 0.81397 0.75362 0.54521 0.94498 0.92560 0.75466 0.13549 0.14471 0.23566 1.17435 0.81408 0.75251 0.52945 0.92453 0.94644 0.76141 -0.03655 0.14987 0.24568 1.17437 0.81394 0.77642 0.27288 0.97451 0.78247 0.81397 -0.09343 -0.00419 0.18388 1.17428 0.81407 0.74413 0.54322 0.91366 0.93612 0.81099 0.09332 0.15832 0.27439 1.17444 0.81396 0.79031 0.22470 0.89148 0.87058 0.76684 0.12481 0.07345 0.16218 1.17428 0.81381 0.75790 0.42275 0.90793 0.85913 0.88340 -0.03452 0.02593 -0.08002 1.17434 0.81399 0.75478 0.53855 0.90096 0.85993 0.87783 0.05160 0.18243 0.20317 1.17431 0.81398 0.75044 0.54216 0.92231 0.84821 0.88013 0.16788 0.14314 0.15328 1.17438 0.81410 0.75691 0.51230 0.91887 0.84219 0.86375 0.12026 0.09303 0.13504 1.17438 0.81409 0.75592 0.50991 0.90259 0.85285 0.86961 -0.00528 0.19667 0.17673 1.17439 0.81412 0.75852 0.50597 0.91961 0.84912 0.85314 0.13811 0.14789 0.07406 0.51972 0.25609 0.52018 0.23662 0.51366 0.20186 0.51897 0.23703 0.50141 0.18135 0.52024 0.24582 0.51854 0.25614 0.51449 0.20852 0.52129 0.23398 0.52006 0.24184 0.52060 0.24371 0.51993 0.24238 0.49309 0.14899 -1.9766 -3.4929 -1.0698 4.1536 -84.7868 -111.9571 -117.8311 -0.7640 -1.2611 -0.7463 20.0715 -7.0988 -12.9728 -0.7640 -1.2611 -0.7463 -42.1165 -8.1545 3.0850 -59.3800 -73.3640 25.3845 20.4113 -3.8016 -11.8678 18.0977 -5945.2608 -1816.9580 -317.9535 79.4948 73.2069 104.4567 -45.7337 6.3958 14.0604 -1229.3725 -1256.1049 -391.6049 17.3089 -53.5507 5.8892 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 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,18,19,11,16,17,8,9,10,13,7,5,15,12,4,6,14,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:33OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s5;s8s9;s1s7;s10s12;s2s3;s14;s15;s15;s16;s17;s18s19;s7;s8;s9;s10;s3;s11;s13;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.460440 0.000000 5.111256 2.354150 0.000000 3.720449 4.427412 2.459071 0.000000 4.247656 5.415463 3.776348 1.450920 0.000000 4.931870 2.997053 1.420304 1.453553 2.491109 0.000000 2.391101 5.199720 2.902251 1.432201 2.477506 2.540956 0.000000 5.680006 5.331278 4.276001 2.499144 1.432413 2.856018 3.792069 0.000000 6.176999 2.891843 2.473067 2.479063 2.845591 1.405707 3.809142 2.454160 0.000000 3.735073 6.779890 4.942517 2.483625 1.432864 3.799199 2.826533 2.492868 4.278416 0.000000 6.483005 4.253716 3.771752 2.860056 2.448725 2.457467 4.291238 1.394405 1.425377 3.762226 0.000000 1.406660 6.584193 4.299356 2.461080 2.841761 3.810580 1.397403 4.274168 4.939448 2.433959 5.118601 0.000000 2.481252 7.286110 5.166624 2.868051 2.468668 4.320692 2.460762 3.774598 5.143352 1.393578 4.917257 1.430183 0.000000 6.416162 1.270363 1.397968 3.805260 5.026540 2.542546 4.285634 5.280946 3.047102 6.274821 4.470572 5.682433 6.561400 0.000000 6.749350 2.427526 2.449746 4.869748 6.223406 3.829445 4.966345 6.662052 4.531797 7.342669 5.947361 6.305732 7.395088 1.509348 0.000000 8.060942 2.861576 3.698307 6.141859 7.449146 4.999279 6.302119 7.758904 5.480015 8.620991 6.900753 7.642179 8.721089 2.499509 1.418772 0.000000 6.136041 3.697661 2.933052 5.023491 6.449031 4.315893 4.747341 7.133143 5.297354 7.375683 6.643831 5.950240 7.185180 2.583680 1.420987 2.448320 0.000000 8.729808 4.259966 4.877858 7.277016 8.644556 6.248119 7.236812 9.061366 6.839124 9.735621 8.263285 8.506696 9.693415 3.809610 2.455664 1.409703 2.826000 0.000000 6.995502 4.861982 4.329003 6.364623 7.802397 5.718643 5.935912 8.534403 6.695735 8.655686 8.052221 7.029919 8.342269 3.866754 2.457654 2.824627 1.412244 2.447215 0.000000 8.258490 5.091435 5.134552 7.375406 8.802527 6.553325 7.082600 9.407689 7.364972 9.754040 8.773371 8.240294 9.527534 4.347846 2.840190 2.448144 2.449621 1.415348 1.414014 0.000000 2.531185 4.984759 2.639578 2.228249 3.495639 2.846504 1.095242 4.717242 4.240127 3.919244 4.998960 2.120129 3.423231 3.894503 4.268318 5.599438 3.858291 6.399034 4.951529 6.127899 0.000000 6.292002 6.343141 5.371774 3.485574 2.185397 3.951860 4.660986 1.095852 3.452328 2.714024 2.171642 4.898916 4.104176 6.360011 7.753866 8.835001 8.220727 10.147818 9.620517 10.503115 5.655566 0.000000 7.081555 2.147626 2.698188 3.461980 3.936564 2.155243 4.690988 3.441548 1.090994 5.369378 2.193300 5.911206 6.208892 2.728283 4.224273 4.954120 5.211911 6.350296 6.554910 7.043307 4.946654 4.354195 0.000000 4.634331 7.585229 5.907359 3.470680 2.179451 4.667904 3.922521 2.703911 4.901149 1.096006 4.092390 3.432286 2.159587 7.194810 8.337191 9.590469 8.427728 10.745643 9.725431 10.809346 5.015140 2.462013 5.975577 0.000000 4.394739 3.216443 1.019863 2.567257 4.009496 2.078978 2.459609 4.796992 3.357243 4.953846 4.535946 3.810746 4.895956 2.051380 2.507418 3.852035 2.506596 4.820667 3.835029 4.816740 1.863816 5.873914 3.703067 5.998841 0.000000 7.563699 4.653246 4.644426 3.954916 3.446001 3.437027 5.386263 2.164710 2.174529 4.653961 1.095048 6.188892 5.893756 5.122969 6.628334 7.446285 7.449322 8.839560 8.844070 9.466604 6.078310 2.510746 2.508129 4.799992 5.490552 0.000000 2.739769 8.381080 6.238437 3.965571 3.464723 5.418256 3.450988 4.660930 6.213716 2.169614 5.892113 2.198211 1.097571 7.635667 8.415534 9.746846 8.122874 10.672173 9.216571 10.435940 4.312772 4.804037 7.287064 2.499025 5.909576 6.817789 0.000000 8.675072 2.516828 3.978125 6.375899 7.572145 5.103288 6.745586 7.694009 5.318903 8.831454 6.698667 8.118022 9.083369 2.650610 2.161958 1.094815 3.430021 2.189694 3.919031 3.449465 6.173238 8.733691 4.628606 9.737372 4.361803 7.107436 10.139979 0.000000 5.231012 4.047797 2.685751 4.371615 5.781872 3.908859 3.948055 6.593284 5.038278 6.594555 6.278746 5.074313 6.320572 2.842065 2.198548 3.451829 1.097601 3.922265 2.163432 3.433083 3.058285 7.655242 5.157143 7.654338 2.051422 7.166665 7.223860 4.345620 0.000000 9.771114 4.914877 5.828360 8.245618 9.584333 7.157843 8.260606 9.924076 7.635403 10.711106 9.050305 9.539281 10.708689 4.672735 3.445993 2.173437 3.921408 1.095417 3.440709 2.180630 7.440129 10.998666 7.049535 11.704049 5.840148 9.548591 11.695146 2.525461 5.017517 0.000000 6.862335 5.821617 4.999754 6.774793 8.201841 6.323127 6.150672 9.056228 7.405328 8.914934 8.704952 7.091404 8.451817 4.754608 3.448018 3.919918 2.174926 3.441084 1.095433 2.179822 5.119226 10.121845 7.373126 9.995665 4.355309 9.554597 9.241562 5.014170 2.480797 4.347747 0.000000 9.013136 6.161480 6.207068 8.398674 9.835580 7.626556 8.018858 10.480081 8.459079 10.739932 9.865610 9.113571 10.439991 5.443274 3.935783 3.441289 3.441944 2.182512 2.179744 1.095594 7.022223 11.575166 8.134784 11.806866 5.833761 10.561772 11.309192 4.358963 4.333290 2.514661 2.511542 0.000000 0.988819 8.385740 6.044887 4.444661 4.716171 5.751433 3.231172 6.129935 6.923643 3.917025 7.076744 1.988407 2.535828 7.371810 7.736863 9.047891 7.114425 9.710376 7.943870 9.215484 3.504013 6.601086 7.878459 4.646431 5.365274 8.131551 2.371659 9.652435 6.195741 10.749148 7.760023 9.944315 0.000000 0.6012752 0.1858609 0.1434367 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= 222 222 222 222 222 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9259 LenP2D= 30032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.53D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 222 222 222 222 222 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -859.348027233792 -859.321412140848 0.026615092944 -859.547837938629 -0.226425797781 -859.635096004829 -0.087258066200 -859.690186859245 -0.055090854416 -859.693885052072 -0.003698192827 -859.694556578272 -0.000671526199 -859.694647958307 -0.000091380035 -859.694659583727 -0.000011625420 -859.694709408447 -0.000049824720 -859.694708955719 0.000000452728 -859.694709882953 -0.000000927233 -859.694710100295 -0.000000217342 -859.694710147871 -0.000000047576 -859.694710151082 -0.000000003211 -859.694710151217 -0.000000000136 -859.694710151207 0.000000000010 -859.694710151203 0.000000000005 -859.694710151 18 8.568588100066e+02 -4.764092894209e+03 1.667102760898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.77662492e-01 -1.37423085e+00 -4.20873246e-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 29 30 31 32 33 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018038762 -0.024788897 0.001713984 -0.011419780 0.058054320 0.023134736 0.002527843 -0.010425364 0.003247510 0.005178016 -0.015549604 0.001601494 -0.008422348 0.009550019 -0.001449514 0.021492237 0.031879260 -0.001870580 0.000180498 -0.022375071 0.002138031 -0.003752278 0.023475984 -0.001618826 0.009816734 0.005039613 -0.004469930 -0.012715128 -0.018238729 0.002342788 -0.022777157 0.003567176 0.000980563 0.018598624 0.018100829 -0.003338361 -0.026121054 0.021198316 -0.001074282 0.006724548 -0.034385051 -0.015586342 -0.037017258 0.004948912 -0.000522088 0.020313026 0.004598507 0.016188247 0.009152912 -0.021288055 -0.018178733 0.008531495 0.003338384 0.007646919 0.001886219 -0.009413960 -0.010108248 0.010914760 -0.008029673 -0.002234412 0.005138537 -0.003006433 0.001283590 -0.006196569 -0.000329109 0.000378697 0.007032735 -0.002699685 0.002342073 -0.003511896 0.004190016 -0.000264779 0.004361421 -0.005893951 -0.001204132 -0.000315411 0.005757332 -0.000575298 -0.006169508 -0.005532452 0.000924682 -0.005354827 0.005423750 0.001526202 -0.006482758 0.002068732 -0.003142900 0.004869754 0.000885653 0.004016339 0.000827540 -0.004468631 -0.004897635 0.005510967 -0.003604148 -0.000823098 -0.010840658 -0.012047992 0.001893301 0.058054320 0.013057250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -859.718034538824 -859.718135295914 -0.000100757090 -859.718135314873 -0.000000018959 -859.718270356804 -0.000135041931 -859.718269942719 0.000000414085 -859.718270715189 -0.000000772469 -859.718270829479 -0.000000114291 -859.718270898537 -0.000000069058 -859.718270899694 -0.000000001157 -859.718270899836 -0.000000000142 -859.718270899881 -0.000000000044 -859.718270900 11 8.554296856575e+02 -4.716886010016e+03 1.644331995092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 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 V V V V V V V V V V V V V V V V V V V V V V -18.803151 -18.739468 -14.045878 -10.009749 -9.979686 -9.956500 -9.930865 -9.929401 -9.924966 -9.922275 -9.921503 -9.920354 -9.920304 -9.919945 -9.917148 -9.915272 -9.914585 -9.904657 -9.904224 -9.898494 -0.980831 -0.952821 -0.868418 -0.798449 -0.788309 -0.749687 -0.714604 -0.695852 -0.687236 -0.677523 -0.661820 -0.600096 -0.581479 -0.573086 -0.561304 -0.549369 -0.523697 -0.512357 -0.494416 -0.481569 -0.452925 -0.444345 -0.431207 -0.420741 -0.413718 -0.400234 -0.394985 -0.387596 -0.385398 -0.382744 -0.380111 -0.368796 -0.359976 -0.351284 -0.340678 -0.326333 -0.323774 -0.321722 -0.311258 -0.310509 -0.304087 -0.289826 -0.266530 -0.240318 -0.239188 -0.236208 -0.213383 -0.207037 -0.181041 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0.966215 0.976563 0.998306 1.012287 1.030557 1.035397 1.055010 1.057927 1.081257 1.112555 1.137884 1.158129 1.168214 1.181510 1.201198 1.214656 1.237781 1.250382 1.293428 1.338649 1.366119 1.393961 1.431205 1.465240 1.486640 1.709914 1.725661 22.242724 22.310369 22.467404 22.493684 22.543220 22.549660 22.575960 22.585007 22.620026 22.655004 22.666084 22.671944 22.689546 22.723823 22.758626 22.770092 22.790126 31.510260 41.508268 41.563288 29.116952 29.117246 22.044241 15.956947 15.956662 15.955876 15.953565 15.953800 15.954804 15.954381 15.953481 15.954470 15.955757 15.956205 15.955755 15.953269 15.954530 15.954640 15.954905 15.953985 2.580891 2.433465 2.098189 1.554211 1.514608 1.577824 1.633192 1.647292 1.618313 1.715308 1.704512 1.681022 1.514449 1.618012 1.466070 1.518303 1.630711 1.447804 1.503298 1.220585 1.332920 1.397166 1.472983 1.487715 1.386868 1.324068 1.276685 1.316651 1.340730 1.287393 1.496379 1.271421 1.900534 1.689314 1.170235 1.330369 1.480762 1.757953 1.446444 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2.822150 2.886602 2.908015 2.788066 2.924388 2.824796 2.842628 2.768480 2.936072 2.855527 2.955726 2.972391 2.772409 3.086075 2.880861 2.695156 2.865807 2.934428 2.712332 2.612223 2.742864 2.785459 2.774410 2.761903 3.044921 2.888062 2.697238 2.714980 2.891570 2.895273 2.998214 3.139708 3.257873 3.171247 5.062239 5.061249 57.411539 57.409679 57.405809 57.409108 57.405867 57.401729 57.404542 57.403758 57.408740 57.390004 57.396694 57.402906 57.403957 57.397280 57.386153 57.386300 57.377372 80.071622 105.845716 105.844218 8.554296856575D+02 PT3150.300S 2017-06-11T21:00:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.410302 -0.212579 -0.494701 0.209629 0.486471 0.364080 -0.521959 -0.478189 -0.368550 -0.428261 -0.261780 0.305170 -0.462508 0.107250 0.269412 -0.357590 -0.395839 -0.230844 -0.247476 -0.234931 0.224194 0.243196 0.284482 0.244001 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80315 -18.73947 -14.04588 -10.00975 -9.97969 -9.95650 -9.93086 -9.92940 -9.92497 -9.92227 -9.92150 -9.92035 -9.92030 -9.91995 -9.91715 -9.91527 -9.91458 -9.90466 -9.90422 -9.89849 -0.98083 -0.95282 -0.86842 -0.79845 -0.78831 -0.74969 -0.71460 -0.69585 -0.68724 -0.67752 -0.66182 -0.60010 -0.58148 -0.57309 -0.56130 -0.54937 -0.52370 -0.51236 -0.49442 -0.48157 -0.45292 -0.44434 -0.43121 -0.42074 -0.41372 -0.40023 -0.39499 -0.38760 -0.38540 -0.38274 -0.38011 -0.36880 -0.35998 -0.35128 -0.34068 -0.32633 -0.32377 -0.32172 -0.31126 -0.31051 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.434804 -0.261037 -0.479651 0.184900 0.449564 0.348032 -0.472819 -0.475301 -0.377521 -0.412023 -0.239973 0.260408 -0.408132 0.130519 0.245256 -0.343240 -0.354948 -0.223476 -0.237705 -0.227177 0.215700 0.241048 0.311559 0.240442 0.316843 0.228681 0.223965 0.274200 0.219497 0.233320 0.231581 0.233641 0.358652 0.00000 -7.90097354e-01 -1.54377485e+00 -9.10593505e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0082 -3.9239 -0.2314 4.4140 -83.3824 -109.5410 -121.9999 -0.8994 1.7250 2.7866 21.5921 -4.5666 -17.0255 -0.8994 1.7250 2.7866 -27.1344 -32.6512 10.5390 -58.3415 -69.5021 15.9862 7.8916 -1.2186 -3.6924 12.3452 -6013.5430 -1976.9631 -196.4055 137.5267 105.0081 117.2884 -42.7960 -12.5959 -60.0341 -1248.6675 -1353.6846 -417.3448 36.6481 -22.7738 24.9729 0 -859.7182709 9.897E-9 5.321E-5 16.053162,-3.3951402,-12.6580218,-0.6686596,1.2825265,2.0717967 C01 [X(C17H13N1O2)] -0.7900974 -1.5437748 -0.0910594 @ 0.000008717 -0.000146851 0.000068178 0.000094882 0.000046000 0.000023451 0.000048206 0.000022610 0.000086448 -0.000125667 0.000036544 0.000011171 0.000099752 -0.000092784 -0.000002742 0.000013251 -0.000011308 -0.000048421 0.000038855 -0.000042537 -0.000034508 0.000002010 0.000031826 0.000010791 -0.000023657 0.000039098 0.000030823 -0.000022158 0.000071462 0.000004985 -0.000061798 -0.000020062 -0.000008320 -0.000065307 0.000211864 -0.000040478 0.000058619 -0.000080288 0.000030294 0.000008340 -0.000236167 -0.000142631 0.000054129 0.000118659 0.000066283 -0.000022446 -0.000001291 0.000003720 -0.000055741 -0.000017391 -0.000021890 -0.000016728 0.000018642 -0.000000831 0.000009108 0.000003962 0.000005145 -0.000028291 -0.000003923 -0.000013798 -0.000013333 0.000018015 0.000024609 0.000005538 -0.000001855 -0.000006071 -0.000042316 -0.000011329 -0.000002093 0.000012430 -0.000003548 0.000001224 -0.000020892 0.000011465 -0.000011556 0.000009347 -0.000008459 0.000007150 0.000017191 0.000005674 -0.000003264 0.000008629 -0.000014176 -0.000002584 0.000006665 0.000039607 0.000014285 -0.000002009 -0.000015800 -0.000012162 0.000014688 0.000009017 0.000002852 -0.000008145 0.000004066 0.000003186 -0.000001867 0.000019261 -0.000043244 250.18739999999985 AuxInfo=1/0/N:20,18,19,11,16,17,8,9,10,13,7,5,15,12,4,6,14,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:33OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s5;s8s9;s1s7;s10s12;s2s3;s14;s15;s15;s16;s17;s18s19;s7;s8;s9;s10;s3;s11;s13;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000080704 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,18,19,11,16,17,8,9,10,13,7,5,15,12,4,6,14,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:33OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s5;s8s9;s1s7;s10s12;s2s3;s14;s15;s15;s16;s17;s18s19;s7;s8;s9;s10;s3;s11;s13;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28696.inp" -scrdir="/scratch/" chk=000080704-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 000080704 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000233 0.000053 0.072754 0.019580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.986752e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1357.4060597451 226 532 226 69 69 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 33 33 33 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 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,18,19,11,16,17,8,9,10,13,7,5,15,12,4,6,14,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:33OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s5;s8s9;s1s7;s10s12;s2s3;s14;s15;s15;s16;s17;s18s19;s7;s8;s9;s10;s3;s11;s13;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.460440 0.000000 5.111257 2.354149 0.000000 3.720449 4.427412 2.459072 0.000000 4.247655 5.415463 3.776349 1.450920 0.000000 4.931870 2.997052 1.420304 1.453553 2.491110 0.000000 2.391101 5.199719 2.902251 1.432201 2.477506 2.540956 0.000000 5.680007 5.331278 4.276002 2.499145 1.432414 2.856019 3.792069 0.000000 6.176999 2.891842 2.473066 2.479063 2.845591 1.405707 3.809142 2.454161 0.000000 3.735073 6.779890 4.942518 2.483625 1.432864 3.799199 2.826533 2.492868 4.278417 0.000000 6.483005 4.253716 3.771752 2.860056 2.448725 2.457467 4.291237 1.394405 1.425378 3.762226 0.000000 1.406660 6.584193 4.299356 2.461079 2.841761 3.810580 1.397403 4.274168 4.939448 2.433959 5.118601 0.000000 2.481252 7.286110 5.166624 2.868051 2.468667 4.320692 2.460763 3.774598 5.143352 1.393578 4.917257 1.430183 0.000000 6.416162 1.270363 1.397967 3.805260 5.026540 2.542546 4.285634 5.280947 3.047101 6.274821 4.470571 5.682433 6.561400 0.000000 6.749349 2.427526 2.449745 4.869747 6.223406 3.829444 4.966344 6.662052 4.531797 7.342669 5.947360 6.305731 7.395088 1.509348 0.000000 8.060943 2.861575 3.698307 6.141859 7.449146 4.999279 6.302119 7.758905 5.480014 8.620991 6.900753 7.642180 8.721089 2.499509 1.418772 0.000000 6.136041 3.697661 2.933052 5.023491 6.449031 4.315892 4.747340 7.133143 5.297354 7.375683 6.643831 5.950240 7.185180 2.583680 1.420987 2.448321 0.000000 8.729809 4.259966 4.877858 7.277016 8.644556 6.248119 7.236812 9.061366 6.839123 9.735621 8.263285 8.506696 9.693416 3.809610 2.455664 1.409704 2.826001 0.000000 6.995503 4.861982 4.329003 6.364623 7.802398 5.718643 5.935912 8.534404 6.695735 8.655686 8.052221 7.029920 8.342269 3.866754 2.457654 2.824628 1.412244 2.447215 0.000000 8.258490 5.091435 5.134552 7.375406 8.802527 6.553324 7.082600 9.407689 7.364972 9.754040 8.773371 8.240294 9.527534 4.347846 2.840190 2.448145 2.449621 1.415348 1.414013 0.000000 2.531185 4.984758 2.639579 2.228249 3.495640 2.846504 1.095242 4.717243 4.240127 3.919244 4.998960 2.120130 3.423232 3.894502 4.268317 5.599438 3.858290 6.399034 4.951529 6.127899 0.000000 6.292002 6.343141 5.371774 3.485574 2.185397 3.951861 4.660986 1.095851 3.452328 2.714024 2.171642 4.898916 4.104176 6.360011 7.753865 8.835001 8.220727 10.147818 9.620517 10.503115 5.655566 0.000000 7.081554 2.147627 2.698187 3.461980 3.936564 2.155244 4.690987 3.441548 1.090994 5.369378 2.193300 5.911206 6.208892 2.728283 4.224273 4.954120 5.211911 6.350296 6.554910 7.043308 4.946654 4.354195 0.000000 4.634331 7.585229 5.907360 3.470681 2.179451 4.667905 3.922521 2.703912 4.901150 1.096006 4.092391 3.432286 2.159586 7.194810 8.337190 9.590470 8.427728 10.745644 9.725432 10.809347 5.015140 2.462013 5.975578 0.000000 4.394739 3.216443 1.019863 2.567257 4.009496 2.078977 2.459608 4.796993 3.357243 4.953846 4.535946 3.810746 4.895956 2.051380 2.507418 3.852035 2.506597 4.820667 3.835029 4.816740 1.863816 5.873913 3.703067 5.998841 0.000000 7.563699 4.653247 4.644426 3.954916 3.446001 3.437027 5.386262 2.164709 2.174529 4.653961 1.095048 6.188892 5.893756 5.122969 6.628334 7.446285 7.449322 8.839560 8.844071 9.466605 6.078310 2.510745 2.508129 4.799992 5.490552 0.000000 2.739769 8.381080 6.238437 3.965570 3.464723 5.418256 3.450988 4.660930 6.213716 2.169614 5.892113 2.198211 1.097571 7.635666 8.415534 9.746846 8.122874 10.672173 9.216571 10.435940 4.312772 4.804037 7.287064 2.499025 5.909576 6.817788 0.000000 8.675071 2.516828 3.978124 6.375899 7.572145 5.103287 6.745586 7.694009 5.318902 8.831454 6.698667 8.118022 9.083368 2.650610 2.161958 1.094814 3.430022 2.189694 3.919031 3.449465 6.173237 8.733690 4.628606 9.737372 4.361802 7.107436 10.139978 0.000000 5.231013 4.047796 2.685751 4.371615 5.781872 3.908859 3.948055 6.593285 5.038277 6.594555 6.278745 5.074313 6.320573 2.842064 2.198547 3.451829 1.097601 3.922265 2.163432 3.433082 3.058285 7.655242 5.157143 7.654339 2.051422 7.166665 7.223860 4.345620 0.000000 9.771114 4.914876 5.828359 8.245617 9.584333 7.157842 8.260606 9.924076 7.635402 10.711106 9.050304 9.539281 10.708689 4.672735 3.445994 2.173436 3.921408 1.095416 3.440709 2.180630 7.440128 10.998666 7.049535 11.704049 5.840148 9.548591 11.695146 2.525461 5.017516 0.000000 6.862335 5.821616 4.999754 6.774793 8.201841 6.323126 6.150671 9.056228 7.405328 8.914934 8.704952 7.091404 8.451817 4.754608 3.448017 3.919918 2.174926 3.441083 1.095433 2.179822 5.119226 10.121845 7.373126 9.995665 4.355308 9.554596 9.241562 5.014169 2.480797 4.347746 0.000000 9.013136 6.161480 6.207068 8.398673 9.835580 7.626556 8.018857 10.480082 8.459079 10.739932 9.865610 9.113571 10.439991 5.443274 3.935783 3.441289 3.441944 2.182512 2.179743 1.095594 7.022223 11.575166 8.134784 11.806866 5.833761 10.561772 11.309191 4.358963 4.333290 2.514661 2.511541 0.000000 0.988818 8.385739 6.044887 4.444661 4.716170 5.751433 3.231172 6.129935 6.923643 3.917025 7.076744 1.988407 2.535828 7.371809 7.736862 9.047891 7.114424 9.710376 7.943870 9.215483 3.504012 6.601085 7.878458 4.646431 5.365273 8.131551 2.371659 9.652434 6.195741 10.749148 7.760023 9.944315 0.000000 C17H13NO2 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 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,18,19,11,16,17,8,9,10,13,7,5,15,12,4,6,14,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:33OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s5;s8s9;s1s7;s10s12;s2s3;s14;s15;s15;s16;s17;s18s19;s7;s8;s9;s10;s3;s11;s13;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6012752 0.1858609 0.1434367 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= 10731 NPrTT= 55737 LenC2= 9259 LenP2D= 30032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.53D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 222 222 222 222 222 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -859.389577217791 -859.484583538445 -0.095006320654 -859.547003228024 -0.062419689580 -859.094322546988 0.452680681037 -859.686171649118 -0.591849102131 -859.714439617845 -0.028267968727 -859.717923289665 -0.003483671820 -859.718116342737 -0.000193053072 -859.718151541477 -0.000035198740 -859.718155862513 -0.000004321037 -859.718268772100 -0.000112909586 -859.718268969799 -0.000000197700 -859.718269013512 -0.000000043713 -859.718269203155 -0.000000189644 -859.718269233840 -0.000000030685 -859.718269235119 -0.000000001279 -859.718269235156 -0.000000000037 -859.718269235142 0.000000000014 -859.718269235 18 8.554297047902e+02 -4.716886075087e+03 1.644332041317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858064. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 8.52D+02 2.07D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.78D+02 3.68D+00. 99 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 8.26D-01 7.29D-02. 99 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 4.39D-04 2.01D-03. 84 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 1.02D-07 2.20D-05. 15 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 1.08D-11 3.43D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 2.47D-15 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 497 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.797 0.659 245.025 -8.816 6.026 82.719 572.318 -16.970 571.116 -25.284 17.931 131.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2447S 2017-06-11T21:11:34.000+02:00 -18.80315 -18.73946 -14.04588 -10.00975 -9.97969 -9.95650 -9.93087 -9.92940 -9.92496 -9.92228 -9.92150 -9.92035 -9.92030 -9.91994 -9.91714 -9.91527 -9.91458 -9.90466 -9.90423 -9.89850 -0.98083 -0.95282 -0.86842 -0.79845 -0.78830 -0.74969 -0.71460 -0.69585 -0.68723 -0.67752 -0.66182 -0.60010 -0.58148 -0.57309 -0.56130 -0.54937 -0.52370 -0.51236 -0.49442 -0.48157 -0.45293 -0.44434 -0.43121 -0.42074 -0.41372 -0.40023 -0.39499 -0.38760 -0.38540 -0.38274 -0.38011 -0.36880 -0.35998 -0.35128 -0.34068 -0.32633 -0.32377 -0.32172 -0.31126 -0.31051 -0.30409 -0.28983 -0.26653 -0.24031 -0.23919 -0.23621 -0.21338 -0.20703 -0.18104 -0.08483 -0.06765 -0.05026 -0.04118 -0.01551 0.01510 0.02275 0.04051 0.05105 0.09005 0.09253 0.09778 0.11226 0.11998 0.12504 0.13122 0.13433 0.13851 0.14614 0.14933 0.16007 0.16190 0.16507 0.18361 0.18640 0.20002 0.20474 0.21081 0.22657 0.23026 0.23771 0.24512 0.24781 0.25840 0.26258 0.26539 0.27375 0.28055 0.28328 0.29179 0.29828 0.30234 0.31322 0.32327 0.32861 0.33458 0.33821 0.34079 0.34397 0.35136 0.35506 0.35892 0.36024 0.36820 0.37266 0.37607 0.37732 0.38595 0.38969 0.39665 0.39966 0.40301 0.40937 0.41008 0.41204 0.41689 0.41946 0.42407 0.42807 0.44516 0.45570 0.46839 0.47181 0.48397 0.48921 0.49699 0.50159 0.52658 0.53245 0.55586 0.55958 0.57667 0.58499 0.60226 0.61555 0.61698 0.63233 0.63621 0.64260 0.65759 0.67277 0.68467 0.68984 0.70092 0.71055 0.71922 0.74701 0.76436 0.77985 0.79867 0.81584 0.83799 0.87197 0.89053 0.89986 0.90930 0.92944 0.93458 0.94024 0.95972 0.96622 0.97656 0.99831 1.01229 1.03058 1.03539 1.05503 1.05794 1.08125 1.11255 1.13791 1.15813 1.16820 1.18152 1.20121 1.21466 1.23779 1.25038 1.29342 1.33865 1.36612 1.39397 1.43120 1.46525 1.48665 1.70990 1.72566 22.24272 22.31037 22.46740 22.49369 22.54322 22.54966 22.57596 22.58501 22.62002 22.65501 22.66609 22.67194 22.68954 22.72382 22.75863 22.77009 22.79012 31.51026 41.50826 41.56329 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 29 30 31 32 33 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.434788 -0.261029 -0.479662 0.184965 0.449614 0.348015 -0.472903 -0.475329 -0.377543 -0.412058 -0.239960 0.260366 -0.408075 0.130511 0.245265 -0.343229 -0.354967 -0.223491 -0.237729 -0.227172 0.215725 0.241064 0.311558 0.240448 0.316854 0.228676 0.223950 0.274208 0.219497 0.233334 0.231589 0.233640 0.358657 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 18 19 20 O O N C C C C C C C C C C C C C C C C C -0.076131 -0.261029 -0.162809 0.184965 0.449614 0.348015 -0.257178 -0.234265 -0.065985 -0.171610 -0.011285 0.260366 -0.184125 0.130511 0.245265 -0.069021 -0.135470 0.009843 -0.006140 0.006468 0.00000 -7.97509236e-01 1.54271444e+00 -3.22060736e-03 3.18797240e+02 6.59037821e-01 2.45025192e+02 -8.81635035e+00 6.02597895e+00 8.27186160e+01 -6.3779 -0.0009 -0.0005 -0.0004 3.8860 6.4835 23.3211 38.5493 55.7793 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2370 38.5350 55.7789 77.5112 97.0718 152.6033 160.6939 191.3305 222.3857 242.0775 291.6461 327.1742 334.7013 344.1300 401.8521 413.3832 424.5254 427.7139 470.8190 492.1087 518.0463 521.0637 551.3140 583.8254 613.9338 630.7395 662.8996 669.0909 687.7915 703.3745 704.2933 737.1796 757.5565 779.4867 790.4655 834.8540 848.0300 851.5165 856.8363 873.5836 910.9837 927.3014 934.4447 952.6800 983.3855 989.2252 992.0706 1005.4332 1015.8389 1034.2793 1078.2324 1087.5218 1109.6954 1154.8946 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