Gaussian 09 GINC-KIMIK2111 CBGUSER 000009173 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.1885999999999 0 1 AuxInfo=1/0/N:16,15,17,14,12,13,10,7,9,11,18,6,4,2,3,5,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:29N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s1s5;s2;s6s7;s8s9;s4;s5;s6;s12;s14s15;s13;s1s17;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2026.inp" -scrdir="/scratch/" chk=000009173.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000009173 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 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 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 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 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 8 18 3 4 9 5 7 6 12 8 13 10 14 10 19 11 11 20 21 22 15 23 17 24 16 25 16 26 27 18 28 29 1.3463 1.3476 1.4221 1.4447 1.4077 1.4453 1.4098 1.4153 1.4199 1.4104 1.4167 1.3913 1.4061 1.3932 1.0869 1.3791 1.395 1.0869 1.0885 1.089 1.3982 1.0869 1.3898 1.0865 1.3906 1.0886 1.3853 1.0861 1.0855 1.3739 1.0835 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 4 2 2 5 2 2 6 3 3 8 4 4 10 3 3 10 1 1 5 2 2 11 6 6 7 8 8 9 4 4 15 5 5 17 6 6 16 12 12 16 14 14 15 13 13 18 1 1 17 1 2 2 2 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 18 4 9 9 5 7 7 6 12 12 8 13 13 10 14 14 10 19 19 5 11 11 11 20 20 7 21 21 9 22 22 15 23 23 17 24 24 16 25 25 16 26 26 15 27 27 18 28 28 17 29 29 118.5568 120.726 116.7388 122.5352 120.3732 117.176 122.4508 119.2351 124.5691 116.1958 120.2494 124.7063 115.0442 119.5893 120.9843 119.4263 122.4559 121.3571 116.187 123.5824 117.9202 118.4974 122.4087 121.4492 116.142 120.8177 120.7952 118.3871 121.7324 119.9846 118.283 122.4198 121.1844 116.3959 121.9129 121.3668 116.7203 121.0089 120.5467 118.4444 119.9603 119.9085 120.1312 119.4309 120.236 120.3331 117.38 121.1792 121.4408 123.5237 115.347 121.1293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 8 8 4 4 9 9 3 3 9 9 3 3 4 4 2 2 7 7 2 2 5 5 2 2 12 12 2 2 6 6 3 3 13 13 3 3 8 8 4 4 14 14 4 4 10 10 3 3 19 19 1 1 5 5 2 2 20 20 4 4 23 23 5 5 24 24 6 6 25 25 12 12 26 26 13 13 28 28 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 8 8 18 18 3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 7 7 7 7 6 6 6 6 12 12 12 12 8 8 8 8 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 5 11 17 29 5 7 5 7 6 12 6 12 11 20 11 20 8 13 8 13 10 19 10 19 10 14 10 14 15 23 15 23 1 11 1 11 17 24 17 24 7 21 7 21 16 25 16 25 6 21 6 21 9 22 9 22 8 22 8 22 16 26 16 26 18 28 18 28 15 27 15 27 14 27 14 27 1 29 1 29 -0.0053 179.9854 -0.0099 -179.9894 179.9954 0.0229 0.0089 -179.9635 -0.0092 -179.9953 179.9764 -0.0097 0.0057 179.9964 -179.9805 0.0102 -0.0188 179.9801 179.9521 -0.0489 -0.0235 179.9883 -179.9953 0.0165 -0.0052 -179.9957 179.982 -0.0085 179.9903 -0.0123 0.0038 -179.9988 -179.9957 0.0137 0.0052 -179.9854 -179.9895 -0.0041 0.0096 179.995 0.0052 -179.9899 179.9959 0.0007 0.0141 179.9958 -179.9764 0.0053 0.0097 -179.995 179.9984 -0.0063 -179.9903 0.0025 0.0008 179.9937 -0.0109 179.9961 179.9979 0.005 -0.0044 179.9944 179.9981 -0.0031 -0.0233 179.9957 179.9907 0.0096 -0.0143 179.9925 -179.9964 0.0104 0.0094 -179.9973 -179.9894 0.0039 0.0238 -179.9979 -179.9952 -0.0169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7704 LenP2D= 26188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.72D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01618 0.01748 0.01771 0.01800 0.01842 0.01880 0.01942 0.01968 0.01990 0.02029 0.02061 0.02068 0.02074 0.02097 0.02105 0.02126 0.02191 0.02191 0.02200 0.02208 0.02242 0.02250 0.02272 0.02318 0.02393 0.02419 0.11674 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16060 0.16159 0.21994 0.22145 0.22397 0.22725 0.22768 0.23018 0.23843 0.24500 0.24748 0.24958 0.25045 0.26001 0.34933 0.34970 0.34992 0.35171 0.35177 0.35200 0.35272 0.35323 0.35352 0.35480 0.35635 0.36770 0.37492 0.37988 0.39022 0.39598 0.40571 0.41368 0.42582 0.43691 0.43734 0.45025 0.45299 0.45476 0.45780 0.46278 0.46902 0.47655 0.48894 0.49509 0.53891 0.54256 RFO step: Lambda=-2.65335192D-06. 1 2 0.00076006 0.00000029 0.00000020 0.00000003 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 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 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 2.62125 2.55037 2.71147 2.76371 2.72791 2.75715 2.72585 2.73025 2.70560 2.73320 2.70323 2.72087 2.70298 2.61511 2.06734 2.71638 2.61629 2.06640 2.07211 2.06716 2.64601 2.06688 2.64504 2.06703 2.64143 2.07221 2.69528 2.07041 2.06990 2.69595 2.06862 2.07247 2.05354 2.09156 2.07335 2.11827 2.08866 2.07780 2.11672 2.08117 2.14714 2.05487 2.08727 2.16324 2.03267 2.08090 2.09371 2.10857 2.11984 2.08880 2.07455 2.15384 2.04834 2.08100 2.12873 2.08621 2.06825 2.11511 2.06833 2.09975 2.10736 2.04672 2.12911 2.11874 2.09667 2.06778 2.09542 2.10626 2.08151 2.10999 2.07053 2.10266 2.10321 2.09032 2.08966 2.08585 2.10281 2.09452 2.07861 2.11195 2.09262 2.15229 2.02821 2.10269 0.00000 -3.14159 -0.00003 -3.14159 -3.14158 0.00004 0.00003 -3.14153 -0.00003 3.14156 3.14154 -0.00005 -0.00002 3.14156 -3.14159 -0.00001 -0.00004 3.14156 3.14152 -0.00006 -0.00003 3.14153 -3.14159 -0.00003 0.00000 3.14158 -3.14159 -0.00001 -3.14158 0.00000 0.00001 -3.14159 -3.14157 0.00002 0.00002 -3.14158 3.14159 -0.00006 0.00000 3.14154 0.00001 -3.14157 -3.14157 0.00003 0.00001 -3.14159 3.14159 -0.00001 0.00000 3.14158 -3.14156 0.00002 3.14159 0.00002 0.00000 -3.14158 0.00000 3.14157 -3.14158 -0.00001 -0.00001 3.14159 3.14159 0.00001 -0.00003 3.14154 -3.14157 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 0.00005 -3.14158 -3.14152 0.00003 0.00019 -0.00033 -0.00002 0.00017 0.00008 0.00019 0.00006 -0.00027 0.00012 -0.00065 0.00016 -0.00017 0.00006 0.00021 -0.00011 -0.00028 0.00015 -0.00016 -0.00008 -0.00002 0.00008 -0.00007 -0.00009 -0.00005 0.00002 -0.00006 -0.00018 -0.00006 -0.00005 -0.00006 -0.00012 -0.00003 0.00002 0.00003 -0.00012 0.00009 0.00004 -0.00010 0.00005 -0.00002 0.00019 -0.00017 -0.00004 0.00009 -0.00005 0.00013 0.00017 -0.00030 0.00003 0.00006 -0.00009 0.00007 -0.00027 0.00020 -0.00009 0.00014 -0.00006 -0.00007 0.00010 -0.00002 0.00000 -0.00001 0.00001 0.00007 0.00009 -0.00016 0.00003 0.00002 -0.00005 -0.00005 0.00014 -0.00009 0.00001 0.00003 -0.00004 -0.00003 0.00006 -0.00003 -0.00006 0.00010 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00007 -0.00004 -0.00009 0.00000 0.00004 -0.00001 0.00005 -0.00005 0.00001 -0.00011 0.00004 0.00004 -0.00001 -0.00007 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00006 0.00000 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00004 -0.00004 0.00002 0.00004 -0.00006 -0.00001 0.00000 0.00001 -0.00005 0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00009 0.00012 0.00002 -0.00008 0.00006 -0.00005 -0.00009 0.00014 -0.00001 -0.00011 0.00012 -0.00002 -0.00018 0.00020 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00006 0.00000 -0.00007 0.00007 0.00001 0.00005 -0.00006 0.00000 0.00005 -0.00005 0.00000 0.00008 -0.00009 0.00002 0.00007 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00040 -0.00061 0.00002 0.00043 0.00031 0.00048 0.00022 -0.00065 0.00029 -0.00156 0.00040 -0.00030 0.00016 0.00042 -0.00030 -0.00052 0.00031 -0.00043 -0.00023 -0.00005 0.00018 -0.00018 -0.00017 -0.00011 0.00005 -0.00016 -0.00030 -0.00017 -0.00013 -0.00002 -0.00032 -0.00007 -0.00003 0.00005 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0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00006 0.00000 0.00047 -0.00065 -0.00007 0.00042 0.00035 0.00046 0.00027 -0.00070 0.00030 -0.00167 0.00044 -0.00026 0.00015 0.00035 -0.00030 -0.00046 0.00024 -0.00043 -0.00023 -0.00005 0.00014 -0.00018 -0.00024 -0.00011 0.00000 -0.00016 -0.00028 -0.00017 -0.00014 0.00002 -0.00032 -0.00007 -0.00007 0.00004 -0.00018 0.00014 0.00020 -0.00021 0.00001 -0.00011 0.00074 -0.00063 -0.00036 0.00047 -0.00011 0.00049 0.00069 -0.00118 0.00015 0.00022 -0.00038 0.00028 -0.00104 0.00076 -0.00032 0.00061 -0.00028 -0.00036 0.00038 -0.00002 -0.00009 -0.00031 0.00040 0.00023 0.00058 -0.00082 0.00008 0.00009 -0.00016 -0.00023 0.00072 -0.00049 0.00008 0.00023 -0.00030 -0.00015 0.00041 -0.00026 -0.00019 0.00066 -0.00047 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00002 -0.00001 -0.00005 0.00001 0.00001 0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00005 0.00003 0.00002 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00005 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 0.00005 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00006 0.00000 2.62172 2.54972 2.71139 2.76414 2.72826 2.75761 2.72613 2.72955 2.70590 2.73153 2.70367 2.72061 2.70313 2.61545 2.06703 2.71591 2.61653 2.06598 2.07188 2.06711 2.64615 2.06670 2.64481 2.06691 2.64143 2.07205 2.69500 2.07024 2.06976 2.69597 2.06830 2.07240 2.05347 2.09160 2.07317 2.11841 2.08886 2.07759 2.11673 2.08105 2.14789 2.05425 2.08691 2.16371 2.03256 2.08139 2.09440 2.10739 2.11999 2.08902 2.07418 2.15412 2.04730 2.08176 2.12840 2.08682 2.06796 2.11474 2.06871 2.09973 2.10726 2.04641 2.12951 2.11897 2.09725 2.06696 2.09549 2.10635 2.08135 2.10976 2.07125 2.10217 2.10329 2.09054 2.08936 2.08570 2.10322 2.09426 2.07842 2.11261 2.09215 2.15230 2.02823 2.10266 -0.00001 3.14158 0.00000 3.14157 -3.14157 0.00002 0.00002 -3.14157 -0.00001 3.14157 3.14158 -0.00002 -0.00001 3.14158 3.14159 -0.00001 -0.00003 3.14156 3.14157 -0.00003 -0.00001 3.14157 3.14158 -0.00002 0.00000 3.14159 -3.14159 0.00001 -3.14159 0.00000 -0.00001 3.14158 -3.14158 0.00001 0.00002 -3.14157 3.14158 -0.00001 -0.00002 3.14157 0.00002 -3.14158 -3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 -0.00001 3.14158 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14157 -3.14158 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000649 0.000098 0.003959 0.000760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.301756e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 8 18 3 4 9 5 7 6 12 8 13 10 14 10 19 11 11 20 21 22 15 23 17 24 16 25 16 26 27 18 28 29 1.3871 1.3496 1.4348 1.4625 1.4435 1.459 1.4425 1.4448 1.4317 1.4463 1.4305 1.4398 1.4304 1.3839 1.094 1.4374 1.3845 1.0935 1.0965 1.0939 1.4002 1.0937 1.3997 1.0938 1.3978 1.0966 1.4263 1.0956 1.0953 1.4266 1.0947 1.0967 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 8 3 3 4 2 2 5 2 2 6 3 3 8 4 4 10 3 3 10 1 1 5 2 2 11 6 6 7 8 8 9 4 4 15 5 5 17 6 6 16 12 12 16 14 14 15 13 13 18 1 1 17 1 2 2 2 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 18 4 9 9 5 7 7 6 12 12 8 13 13 10 14 14 10 19 19 5 11 11 11 20 20 7 21 21 9 22 22 15 23 23 17 24 24 16 25 25 16 26 26 15 27 27 18 28 28 17 29 29 117.6594 119.8375 118.7944 121.3681 119.6717 119.049 121.2793 119.242 123.0223 117.7356 119.5917 123.9448 116.4636 119.227 119.961 120.812 121.4577 119.6791 118.8632 123.406 117.3614 119.2326 121.967 119.5312 118.5017 121.1868 118.5065 120.3067 120.7427 117.2685 121.9888 121.3948 120.1302 118.475 120.0585 120.6798 119.2617 120.8934 118.6327 120.4738 120.5048 119.7663 119.7288 119.5104 120.4823 120.0073 119.0956 121.006 119.8984 123.3169 116.2077 120.4753 -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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 18 8 8 4 4 9 9 3 3 9 9 3 3 4 4 2 2 7 7 2 2 5 5 2 2 12 12 2 2 6 6 3 3 13 13 3 3 8 8 4 4 14 14 4 4 10 10 3 3 19 19 1 1 5 5 2 2 20 20 4 4 23 23 5 5 24 24 6 6 25 25 12 12 26 26 13 13 28 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 8 8 18 18 3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 7 7 7 7 6 6 6 6 12 12 12 12 8 8 8 8 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 5 11 17 29 5 7 5 7 6 12 6 12 11 20 11 20 8 13 8 13 10 19 10 19 10 14 10 14 15 23 15 23 1 11 1 11 17 24 17 24 7 21 7 21 16 25 16 25 6 21 6 21 9 22 9 22 8 22 8 22 16 26 16 26 18 28 18 28 15 27 15 27 14 27 14 27 1 29 1 0.0 180.0002 -0.0019 180.0001 -179.9994 0.0025 0.002 -179.9962 -0.0017 179.9983 179.9969 -0.0031 -0.001 179.9982 180.0004 -0.0004 -0.002 179.9983 179.9961 -0.0036 -0.0017 179.9966 180.0002 -0.0015 0.0001 179.9995 -179.9999 -0.0005 -179.9994 0.0001 0.0006 180.0001 -179.9988 0.0011 0.0009 -179.9992 179.9997 -0.0032 0.0 179.9971 0.0008 -179.9987 -179.9986 0.0019 0.0004 180.0001 179.9998 -0.0005 0.0 179.9995 -179.9983 0.0012 -180.0002 0.0009 -0.0001 -179.999 0.0 179.9989 180.0008 -0.0003 -0.0005 179.9998 -180.0001 0.0003 -0.0017 -180.0029 -179.9989 0.0 -0.0003 -180.0004 180.0 -0.0001 0.0004 180.0004 -180.0 0.0001 0.0028 -179.9993 -179.9961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1885999999999 AuxInfo=1/0/N:16,15,17,14,12,13,10,7,9,11,18,6,4,2,3,5,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:29N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s1s5;s2;s6s7;s8s9;s4;s5;s6;s12;s14s15;s13;s1s17;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.219462 0.000000 3.732307 1.422069 0.000000 5.663923 1.444738 2.491784 0.000000 2.429481 2.487893 1.445295 3.814759 0.000000 6.492188 2.467317 2.862576 1.415308 4.307869 0.000000 4.929257 2.416829 1.409782 2.804142 2.502592 2.421362 0.000000 1.346328 2.874848 2.476247 4.319581 1.410377 5.162954 3.778836 0.000000 3.629175 1.407741 2.409445 2.501329 2.786250 3.772956 3.686910 2.423148 0.000000 6.172457 2.808378 2.456965 2.425598 3.786740 1.391322 1.393225 4.933164 4.215387 0.000000 2.335271 2.456131 2.796722 3.786577 2.397356 4.923167 4.206202 1.379147 1.394954 5.074953 0.000000 6.557232 2.535995 3.818677 1.419896 5.023309 2.406954 4.221633 5.254864 3.007545 3.690257 4.402468 0.000000 2.759560 3.813959 2.535288 5.025984 1.416731 5.246564 3.008499 2.384948 4.200028 4.401691 3.653327 6.321775 0.000000 7.880412 3.764918 4.268334 2.455425 5.713603 1.406080 3.698535 6.544048 4.955012 2.415601 6.202842 2.766813 6.618299 0.000000 7.931924 3.814684 4.960337 2.469729 6.268635 2.795683 5.062244 6.615764 4.405218 4.186663 5.799998 1.398151 7.495292 2.397069 0.000000 8.514678 4.295224 5.142536 2.851180 6.559457 2.434255 4.855117 7.169652 5.214402 3.694838 6.574161 2.410027 7.623662 1.390634 1.385255 0.000000 2.397656 4.939899 3.801824 6.255135 2.453690 6.595419 4.397570 2.750231 5.021367 5.790561 4.129100 7.475877 1.389849 7.980120 8.717176 8.939279 0.000000 1.347616 5.046529 4.214528 6.466918 2.770671 7.075878 5.146296 2.315875 4.738283 6.501499 3.566660 7.520778 2.361272 8.481950 8.852667 9.278484 1.373899 0.000000 5.122959 3.420526 2.182532 3.889168 2.766268 3.375687 1.086869 4.166966 4.585262 2.111598 4.874665 5.304797 2.719315 4.526947 6.099204 5.778527 4.059858 5.051396 0.000000 4.447939 2.181693 3.415318 2.767158 3.870764 4.170056 4.590331 3.372377 1.086924 4.892436 2.112671 2.719106 5.282172 5.142968 4.065023 5.107430 6.053876 5.654804 5.555632 0.000000 7.063467 3.896274 3.424157 3.420453 4.639311 2.161322 2.137263 5.881213 5.302700 1.088498 6.125800 4.566900 5.016246 2.655261 4.820439 4.042850 6.394116 7.253139 2.390429 5.972805 0.000000 2.565652 3.422886 3.885118 4.638837 3.391923 5.873704 5.294218 2.142225 2.138078 6.127975 1.088992 5.015712 4.525807 7.090602 6.400300 7.318494 4.754098 3.910072 5.954685 2.389904 7.189787 0.000000 6.366450 2.814455 4.224514 2.189917 5.214404 3.411460 4.911449 5.149653 2.739886 4.602077 4.074823 1.086920 6.594944 3.852220 2.118355 3.368432 7.617554 7.464171 5.994545 2.084395 5.547861 4.474234 0.000000 3.845032 4.225960 2.817248 5.226604 2.188627 5.150030 2.744197 3.393682 4.896366 4.077539 4.570245 6.606831 1.086511 6.441380 7.651543 7.581885 2.114276 3.331577 2.088027 5.980521 4.478391 5.511919 7.038495 0.000000 8.604967 4.638134 4.897551 3.442605 6.320237 2.172116 4.047485 7.293481 5.911709 2.657121 7.094264 3.855323 7.052864 1.088625 3.374727 2.135675 8.439453 9.081154 4.674455 6.181421 2.430196 8.031247 4.940334 6.713911 0.000000 8.662812 4.689683 5.927442 3.446028 7.174636 3.881771 6.122984 7.382917 5.053240 5.272802 6.432986 2.156135 8.451765 3.384792 1.086142 2.146900 9.628174 9.665712 7.170424 4.506186 5.889828 6.895006 2.423144 8.667838 4.272161 0.000000 9.599979 5.380565 6.197282 3.936660 7.623816 3.417086 5.813256 8.254786 6.280683 4.566300 7.648645 3.397151 8.652778 2.152311 2.148495 1.085494 9.983898 10.353770 6.676357 6.115730 4.726808 8.370051 4.259286 8.555568 2.455844 2.478682 0.000000 3.375530 5.918745 4.691184 7.177820 3.438572 7.384330 5.066558 3.833551 6.086205 6.445842 5.212208 8.447489 2.159859 8.737945 9.647484 9.777143 1.083522 2.148169 4.525508 7.127963 6.914370 5.813793 8.644457 2.439727 9.100947 10.589542 10.798135 0.000000 2.060019 6.083076 5.296446 7.514551 3.853850 8.156323 6.220821 3.272095 5.661119 7.581959 4.394875 8.522908 3.361653 9.562357 9.872683 10.339305 2.145800 1.084543 6.077673 6.507379 8.317231 4.529613 8.400740 4.244946 10.165640 10.654945 11.417496 2.499764 0.000000 1.3026724 0.2612532 0.2176110 -9.92227 -9.92211 -9.92143 -9.91468 -9.91315 -9.90914 -9.90867 -9.90864 -9.90800 -9.90763 -9.90682 -9.90644 -9.90034 -0.88065 -0.81911 -0.78397 -0.75049 -0.74043 -0.71713 -0.69294 -0.67589 -0.65613 -0.59798 -0.59181 -0.58037 -0.55292 -0.54837 -0.50054 -0.48592 -0.47645 -0.46561 -0.44605 -0.43337 -0.41906 -0.41057 -0.38941 -0.38729 -0.38707 -0.37158 -0.37148 -0.36162 -0.35873 -0.35421 -0.33048 -0.32420 -0.31797 -0.30242 -0.29462 -0.29187 -0.27236 -0.26308 -0.23161 -0.21788 -0.19994 -0.19293 -0.09145 -0.06970 -0.06276 -0.01938 -0.01595 0.03442 0.05186 0.08513 0.09919 0.10363 0.11293 0.11676 0.12553 0.13025 0.13638 0.13855 0.14974 0.16670 0.17189 0.18367 0.19069 0.19764 0.20571 0.20925 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0.24633 1.17434 0.81391 0.75348 0.54330 0.93495 0.95311 0.75050 0.05566 0.17677 0.22426 1.17434 0.81397 0.75116 0.54059 0.92629 0.94206 0.75917 0.03485 0.17455 0.24420 1.17436 0.81396 0.75567 0.52996 0.93525 0.95105 0.73809 -0.01165 0.18304 0.22871 1.17434 0.81395 0.75256 0.54878 0.92583 0.94713 0.76008 0.07358 0.20454 0.24649 1.17436 0.81407 0.75457 0.51684 0.93270 0.94027 0.75757 0.05601 0.07189 0.24238 1.17436 0.81408 0.75475 0.52318 0.95064 0.92865 0.75494 0.14990 -0.03753 0.23864 1.17432 0.81405 0.75463 0.49367 0.93868 0.94537 0.76813 0.01999 0.04326 0.24259 1.17437 0.81410 0.76966 0.48402 0.95323 0.90886 0.75060 0.16493 0.15598 0.21575 0.52263 0.25083 0.52202 0.24537 0.51964 0.23905 0.51516 0.22189 0.52241 0.25128 0.52244 0.24418 0.52008 0.23401 0.52005 0.24403 0.52075 0.24150 0.51803 0.24401 0.52250 0.22753 1.6475 2.1312 0.0004 2.6937 -91.7646 -91.2627 -110.0788 -10.1630 -0.0060 -0.0025 5.9374 6.4394 -12.3768 -10.1630 -0.0060 -0.0025 27.1173 6.8423 0.0029 18.1835 41.7438 0.0110 -6.5304 -1.8114 0.0010 -0.0085 -4644.5718 -1055.3863 -121.5730 -172.8333 -0.1299 -28.3626 -0.0149 0.0092 0.0030 -1019.9426 -988.6684 -243.0290 -0.0235 -0.0282 9.7462 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 0 218.1885999999999 AuxInfo=1/0/N:16,15,17,14,12,13,10,7,9,11,18,6,4,2,3,5,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:29N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s1s5;s2;s6s7;s8s9;s4;s5;s6;s12;s14s15;s13;s1s17;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.268818 0.000000 3.804819 1.434847 0.000000 5.730912 1.462494 2.507152 0.000000 2.495017 2.502034 1.459019 3.841197 0.000000 6.581043 2.508124 2.882212 1.444786 4.341228 0.000000 5.021372 2.479798 1.442459 2.862906 2.528806 2.460021 0.000000 1.387104 2.883558 2.510935 4.346030 1.446346 5.211405 3.839492 0.000000 3.688991 1.443548 2.477487 2.533891 2.852414 3.839370 3.793815 2.453092 0.000000 6.250583 2.862304 2.465604 2.488359 3.798881 1.439822 1.383855 4.976539 4.305413 0.000000 2.413107 2.473221 2.868852 3.808275 2.487727 4.981342 4.311024 1.437444 1.384480 5.153666 0.000000 6.599767 2.543815 3.836696 1.431742 5.045381 2.462251 4.293311 5.260547 2.994334 3.780042 4.378814 0.000000 2.850148 3.838095 2.550664 5.056880 1.430487 5.273484 3.007087 2.445854 4.280318 4.390872 3.766532 6.353625 0.000000 7.988377 3.818921 4.312544 2.489466 5.771550 1.430355 3.763794 6.610681 5.022739 2.495758 6.265900 2.825581 6.672807 0.000000 7.978381 3.822850 4.976226 2.469643 6.291502 2.834781 5.127416 6.624938 4.394393 4.274597 5.778855 1.400209 7.526426 2.439697 0.000000 8.600857 4.332088 5.175920 2.870053 6.605362 2.460242 4.919974 7.215485 5.251420 3.776347 6.603423 2.454048 7.670827 1.397783 1.426281 0.000000 2.443727 4.951581 3.813896 6.280373 2.451781 6.625773 4.405468 2.777356 5.076045 5.788884 4.214641 7.495391 1.399697 8.038342 8.739316 8.985579 0.000000 1.349596 5.081402 4.266553 6.520121 2.809944 7.147102 5.211379 2.341691 4.793220 6.553960 3.641762 7.555724 2.436483 8.577236 8.892526 9.354275 1.426634 0.000000 5.174716 3.471040 2.200044 3.956818 2.757660 3.443517 1.093987 4.195084 4.673695 2.138565 4.958313 5.386871 2.670953 4.633034 6.188267 5.878828 4.024646 5.076590 0.000000 4.547341 2.199010 3.468067 2.759868 3.945832 4.194684 4.674364 3.435039 1.093493 4.953507 2.134796 2.653004 5.373169 5.157088 3.996295 5.088327 6.132869 5.743976 5.629618 0.000000 7.172351 3.958806 3.460597 3.474113 4.683382 2.186873 2.156123 5.953171 5.401919 1.096515 6.224807 4.646768 5.040904 2.708788 4.895648 4.102276 6.431117 7.342997 2.465304 6.034419 0.000000 2.589185 3.475084 3.962408 4.704137 3.462466 5.966439 5.404725 2.168799 2.172094 6.227267 1.093896 5.044514 4.613507 7.190928 6.429423 7.393572 4.804701 3.934760 6.032083 2.485996 7.305135 0.000000 6.359183 2.791878 4.215179 2.195058 5.201323 3.462480 4.962524 5.109851 2.672396 4.676126 3.994217 1.093744 6.594353 3.918925 2.148766 3.434673 7.597729 7.450796 6.045560 1.968428 5.618270 4.454381 0.000000 3.943604 4.237291 2.816245 5.237649 2.199885 5.149535 2.707226 3.454119 4.968353 4.032414 4.676407 6.624085 1.093825 6.470411 7.666430 7.606238 2.156926 3.427914 2.006960 6.052268 4.472223 5.598716 7.027603 0.000000 8.705995 4.686055 4.928881 3.474313 6.364964 2.179812 4.086981 7.353503 5.980217 2.707248 7.158631 3.922076 7.089194 1.096565 3.440467 2.170464 8.483538 9.167842 4.764431 6.199700 2.456552 8.129488 5.015481 6.723118 0.000000 8.708512 4.705654 5.952709 3.458144 7.205027 3.930396 6.198502 7.394188 5.039043 5.370213 6.405435 2.164301 8.491614 3.430039 1.095616 2.187346 9.656333 9.706590 7.267814 4.433674 5.973788 6.919223 2.465635 8.692172 4.344690 0.000000 9.696195 5.427434 6.244201 3.965350 7.682871 3.455327 5.892379 8.310819 6.321907 4.662990 7.682912 3.442682 8.714538 2.169540 2.190131 1.095346 10.045124 10.442457 6.797249 6.095625 4.803211 8.448381 4.330212 8.596118 2.509539 2.517388 0.000000 3.417083 5.948275 4.720307 7.221225 3.452460 7.431835 5.086040 3.871174 6.155810 6.457259 5.308098 8.486253 2.176238 8.815482 9.690208 9.843428 1.094668 2.188715 4.502755 7.219484 6.966385 5.869823 8.642265 2.498303 9.163909 10.637810 10.880968 0.000000 2.081220 6.137793 5.362362 7.586651 3.906472 8.241919 6.292368 3.321910 5.738478 7.642853 4.493515 8.578388 3.434449 9.671809 9.931830 10.432163 2.196603 1.096703 6.102442 6.626560 8.412578 4.579692 8.410287 4.339628 10.263836 10.716069 11.522510 2.528501 0.000000 1.2380033 0.2583687 0.2137579 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7693 LenP2D= 26051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.87D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -708.011931658398 -708.085525627838 -0.073593969440 -708.203381227939 -0.117855600100 -708.199437917572 0.003943310366 -708.213069634655 -0.013631717083 -708.213999955573 -0.000930320918 -708.214024388636 -0.000024433063 -708.214037248229 -0.000012859592 -708.214137138923 -0.000099890694 -708.214137155057 -0.000000016134 -708.214137364692 -0.000000209635 -708.214137502780 -0.000000138088 -708.214137518315 -0.000000015536 -708.214137518702 -0.000000000386 -708.214137518727 -0.000000000025 -708.214137518723 0.000000000004 -708.214137519 16 7.057445218426e+02 -3.932031666962e+03 1.374495100753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 2818572288 MDV= 2608231685 LenX= 2608231685 LenY= 2608190440 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.48160610e-01 8.38472027e-01 1.60492146e-04 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 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 -0.034380843 -0.009959550 -0.000016920 0.000164208 0.003767243 0.000001991 0.000144120 -0.001987328 -0.000035030 0.003015698 -0.013043878 -0.000012586 0.001986973 0.021708816 -0.000000241 0.014222166 -0.000609482 0.000010717 0.013625199 0.025015491 0.000032021 -0.003944849 0.011822997 0.000014108 -0.016902935 -0.023867101 -0.000005480 -0.035865669 0.022894859 -0.000008289 0.041467061 -0.040437299 0.000008040 0.000204051 -0.012646421 0.000013423 0.007700415 0.018542431 0.000026393 0.019219394 0.001431305 -0.000026353 -0.012535725 -0.022490308 0.000002609 0.011972037 0.023364943 0.000015148 0.010866527 0.026568063 -0.000024535 -0.014776799 -0.037998540 0.000016870 -0.006232873 0.002736122 -0.000006868 0.005589612 -0.002468167 0.000002866 0.004024179 0.003572473 -0.000001503 -0.005120960 -0.001388355 -0.000004530 -0.005063802 -0.004434269 0.000002007 0.005529185 0.004746699 0.000001219 -0.001645337 0.006092387 0.000003626 0.002838607 -0.005611765 -0.000004175 0.006715127 0.001512298 -0.000001168 -0.004362843 0.005152527 0.000006877 -0.008451926 -0.001986191 -0.000010238 0.041467061 0.012866994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.231594365629 -708.231646099344 -0.000051733715 -708.231633780265 0.000012319079 -708.231648470036 -0.000014689771 -708.231648942081 -0.000000472046 -708.231648964151 -0.000000022070 -708.231648967953 -0.000000003802 -708.231648968686 -0.000000000734 -708.231648968707 -0.000000000020 -708.231648968743 -0.000000000037 -708.231648969 10 7.045800793835e+02 -3.901327441705e+03 1.359844913105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 2818572288 MDV= 2608231685 LenX= 2608231685 LenY= 2608190440 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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|29 H 1S|2S 1.15980 0.83025 0.89108 0.75902 0.94546 1.14460 0.82146 -0.05288 0.22983 0.28512 1.17433 0.81373 0.74920 0.49280 0.91378 0.91790 0.77261 -0.15011 -0.17079 0.21862 1.17433 0.81374 0.74888 0.49175 0.91008 0.91964 0.77835 -0.17569 -0.19791 0.21697 1.17434 0.81373 0.74957 0.48866 0.91295 0.91759 0.77351 -0.09125 -0.12219 0.21917 1.17433 0.81376 0.75054 0.46314 0.91750 0.91750 0.77512 -0.16337 -0.10597 0.22314 1.17435 0.81381 0.75508 0.45516 0.92514 0.91522 0.76833 -0.10850 -0.34214 0.20617 1.17434 0.81396 0.74763 0.56284 0.93814 0.92312 0.76319 0.15691 0.11509 0.24915 1.17438 0.81380 0.76207 0.43253 0.87370 0.93029 0.77489 0.03799 0.08915 0.21858 1.17436 0.81397 0.75055 0.55915 0.94014 0.92540 0.75428 0.13728 0.09622 0.24721 1.17437 0.81395 0.74937 0.57393 0.93152 0.92883 0.75563 0.20255 0.13542 0.24942 1.17439 0.81397 0.75327 0.55847 0.92995 0.93677 0.74595 0.05877 0.17188 0.22918 1.17436 0.81399 0.75113 0.54644 0.92401 0.93489 0.75918 0.03131 0.16376 0.24710 1.17439 0.81400 0.75554 0.53555 0.92873 0.94272 0.73865 -0.01241 0.17210 0.23343 1.17438 0.81399 0.75245 0.55806 0.91473 0.94253 0.75676 0.07423 0.19928 0.25118 1.17441 0.81410 0.75364 0.53842 0.92744 0.92591 0.75146 0.05387 0.07301 0.24614 1.17441 0.81413 0.75407 0.54060 0.94251 0.91259 0.75145 0.14471 -0.02890 0.24418 1.17439 0.81409 0.75377 0.52413 0.93032 0.92627 0.75782 0.02200 0.04339 0.24906 1.17443 0.81415 0.76986 0.50710 0.94484 0.88999 0.74487 0.15186 0.15317 0.22266 0.51900 0.25962 0.51889 0.25470 0.51569 0.24731 0.51182 0.22694 0.51931 0.25855 0.51848 0.25147 0.51618 0.24077 0.51587 0.25486 0.51580 0.25310 0.51370 0.25836 0.51637 0.24224 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 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 -0.013727 0.267928 0.319857 0.163915 0.234327 0.437385 -0.444368 -0.107391 -0.398551 -0.514999 -0.372600 -0.346177 -0.282690 -0.437592 -0.258382 -0.249742 -0.195249 -0.372924 0.221381 0.226404 0.237005 0.261245 0.222141 0.230052 0.243056 0.229270 0.231093 0.227941 0.241389 0.00000 6.29453929e-01 8.21338288e-01 -1.32882150e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5999 2.0876 0.0000 2.6302 -91.5900 -90.8871 -111.1548 -10.0212 -0.0007 -0.0003 6.2873 6.9902 -13.2775 -10.0212 -0.0007 -0.0003 25.0408 7.1760 0.0073 18.8487 41.0742 0.0029 -6.4417 -1.8824 0.0009 -0.0035 -4681.6314 -1104.2882 -123.9497 -172.1077 0.0301 -31.7778 0.0090 0.0596 0.0155 -1039.2336 -1008.8648 -254.5990 0.0047 0.0134 8.5925 0 -708.231649 5.423E-9 1.959E-4 4.6744586,5.1970397,-9.8714982,-7.4504983,-0.0005174,-0.0002363 C01 [X(C17H11N1)] 0.6294539 0.8213383 -0.0000133 @ -0.000369345 0.000109555 -0.000001969 -0.000074233 0.000193584 -0.000000878 0.000062238 -0.000136224 -0.000001513 0.000042345 0.000258711 -0.000000665 -0.000343139 -0.000646330 -0.000002173 -0.000343371 -0.000533703 0.000002324 -0.000254912 -0.000009961 0.000000115 0.000762439 0.000616738 0.000000722 0.000292267 -0.000138369 0.000001075 0.000563680 0.000148402 -0.000000739 -0.000454955 0.000088179 -0.000000997 -0.000067650 0.000041955 0.000000435 -0.000167356 0.000014763 0.000003672 -0.000112191 0.000327332 -0.000001080 0.000157500 0.000025724 -0.000000866 0.000050628 -0.000107799 0.000000164 0.000021468 0.000182432 -0.000000702 0.000194717 -0.000197025 0.000003377 0.000123902 -0.000045199 0.000001001 -0.000171164 0.000068690 0.000000299 -0.000085108 -0.000056042 0.000000103 -0.000002133 0.000021874 0.000000456 0.000137230 0.000021892 0.000000221 -0.000046615 -0.000032190 -0.000000910 0.000082781 -0.000098649 0.000000091 -0.000015001 0.000066454 0.000000088 -0.000043883 -0.000050338 0.000000278 0.000028129 -0.000130209 -0.000001586 0.000031732 -0.000004246 -0.000000344 218.1885999999999 AuxInfo=1/0/N:16,15,17,14,12,13,10,7,9,11,18,6,4,2,3,5,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:29N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s1s5;s2;s6s7;s8s9;s4;s5;s6;s12;s14s15;s13;s1s17;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000009173 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C17H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.1885999999999 0 1 AuxInfo=1/0/N:16,15,17,14,12,13,10,7,9,11,18,6,4,2,3,5,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:29N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s1s5;s2;s6s7;s8s9;s4;s5;s6;s12;s14s15;s13;s1s17;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27815.inp" -scrdir="/scratch/" chk=000009173-Freq.chk nprocshared=12 mem=21GB #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 000009173 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 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 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 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 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| 0.000773 0.000198 0.003870 0.000977 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.966673e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1128.6707970715 202 476 202 60 60 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 29 29 29 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 0 218.1885999999999 AuxInfo=1/0/N:16,15,17,14,12,13,10,7,9,11,18,6,4,2,3,5,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:29N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s1s5;s2;s6s7;s8s9;s4;s5;s6;s12;s14s15;s13;s1s17;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.268817 0.000000 3.804819 1.434847 0.000000 5.730911 1.462494 2.507152 0.000000 2.495017 2.502034 1.459019 3.841197 0.000000 6.581043 2.508124 2.882213 1.444786 4.341228 0.000000 5.021371 2.479798 1.442459 2.862906 2.528805 2.460021 0.000000 1.387103 2.883558 2.510936 4.346030 1.446346 5.211405 3.839492 0.000000 3.688990 1.443547 2.477487 2.533891 2.852414 3.839370 3.793814 2.453092 0.000000 6.250583 2.862305 2.465604 2.488360 3.798881 1.439823 1.383855 4.976539 4.305413 0.000000 2.413107 2.473220 2.868852 3.808275 2.487727 4.981342 4.311023 1.437445 1.384480 5.153666 0.000000 6.599766 2.543815 3.836696 1.431742 5.045381 2.462251 4.293311 5.260547 2.994333 3.780043 4.378813 0.000000 2.850147 3.838095 2.550664 5.056880 1.430487 5.273485 3.007088 2.445853 4.280317 4.390872 3.766531 6.353625 0.000000 7.988376 3.818922 4.312544 2.489466 5.771549 1.430355 3.763794 6.610681 5.022738 2.495759 6.265899 2.825581 6.672807 0.000000 7.978381 3.822851 4.976227 2.469643 6.291502 2.834781 5.127416 6.624939 4.394393 4.274598 5.778855 1.400209 7.526426 2.439697 0.000000 8.600857 4.332089 5.175920 2.870053 6.605362 2.460242 4.919974 7.215486 5.251420 3.776348 6.603423 2.454049 7.670828 1.397783 1.426281 0.000000 2.443727 4.951581 3.813895 6.280372 2.451781 6.625773 4.405468 2.777355 5.076044 5.788883 4.214641 7.495391 1.399696 8.038342 8.739316 8.985579 0.000000 1.349596 5.081402 4.266553 6.520121 2.809945 7.147103 5.211379 2.341690 4.793220 6.553960 3.641762 7.555724 2.436483 8.577237 8.892527 9.354275 1.426635 0.000000 5.174716 3.471041 2.200044 3.956819 2.757659 3.443518 1.093987 4.195084 4.673695 2.138565 4.958313 5.386872 2.670953 4.633035 6.188268 5.878829 4.024646 5.076590 0.000000 4.547340 2.199010 3.468067 2.759867 3.945832 4.194684 4.674363 3.435039 1.093493 4.953507 2.134796 2.653003 5.373169 5.157088 3.996295 5.088327 6.132869 5.743976 5.629618 0.000000 7.172351 3.958806 3.460597 3.474113 4.683382 2.186873 2.156123 5.953172 5.401919 1.096515 6.224807 4.646768 5.040904 2.708787 4.895648 4.102276 6.431117 7.342998 2.465304 6.034418 0.000000 2.589185 3.475084 3.962408 4.704137 3.462467 5.966439 5.404725 2.168799 2.172094 6.227267 1.093896 5.044513 4.613507 7.190927 6.429423 7.393573 4.804701 3.934760 6.032084 2.485996 7.305135 0.000000 6.359183 2.791879 4.215179 2.195059 5.201323 3.462480 4.962524 5.109852 2.672396 4.676127 3.994217 1.093744 6.594353 3.918924 2.148766 3.434673 7.597729 7.450796 6.045561 1.968428 5.618270 4.454381 0.000000 3.943604 4.237292 2.816246 5.237650 2.199885 5.149536 2.707226 3.454119 4.968353 4.032414 4.676408 6.624086 1.093825 6.470412 7.666431 7.606239 2.156926 3.427914 2.006960 6.052269 4.472224 5.598717 7.027603 0.000000 8.705995 4.686056 4.928881 3.474314 6.364964 2.179812 4.086981 7.353503 5.980216 2.707248 7.158631 3.922077 7.089194 1.096565 3.440467 2.170464 8.483538 9.167842 4.764432 6.199700 2.456552 8.129488 5.015481 6.723118 0.000000 8.708511 4.705654 5.952709 3.458144 7.205026 3.930395 6.198501 7.394187 5.039042 5.370213 6.405434 2.164301 8.491613 3.430039 1.095615 2.187345 9.656332 9.706589 7.267814 4.433673 5.973787 6.919223 2.465634 8.692172 4.344690 0.000000 9.696195 5.427434 6.244201 3.965350 7.682871 3.455327 5.892379 8.310820 6.321907 4.662990 7.682911 3.442682 8.714538 2.169540 2.190131 1.095345 10.045124 10.442457 6.797249 6.095624 4.803210 8.448380 4.330211 8.596119 2.509539 2.517388 0.000000 3.417082 5.948275 4.720307 7.221225 3.452460 7.431836 5.086040 3.871173 6.155809 6.457259 5.308098 8.486253 2.176238 8.815482 9.690208 9.843429 1.094669 2.188715 4.502755 7.219484 6.966386 5.869823 8.642266 2.498303 9.163909 10.637810 10.880969 0.000000 2.081221 6.137793 5.362362 7.586651 3.906473 8.241919 6.292368 3.321910 5.738478 7.642853 4.493515 8.578387 3.434449 9.671809 9.931830 10.432164 2.196603 1.096703 6.102442 6.626560 8.412578 4.579692 8.410288 4.339628 10.263837 10.716068 11.522510 2.528500 0.000000 C17H11N 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 0 218.1885999999999 AuxInfo=1/0/N:16,15,17,14,12,13,10,7,9,11,18,6,4,2,3,5,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:29N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s1s5;s2;s6s7;s8s9;s4;s5;s6;s12;s14s15;s13;s1s17;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2380033 0.2583687 0.2137579 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= 8515 NPrTT= 44367 LenC2= 7693 LenP2D= 26051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.87D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -708.049297399586 -708.126069642239 -0.076772242653 -708.219487861674 -0.093418219435 -708.220599365847 -0.001111504173 -708.230518614059 -0.009919248212 -708.231447248511 -0.000928634452 -708.231475097210 -0.000027848698 -708.231486999851 -0.000011902641 -708.231647503274 -0.000160503424 -708.231647649346 -0.000000146072 -708.231647739965 -0.000000090619 -708.231647932576 -0.000000192611 -708.231647944114 -0.000000011538 -708.231647944576 -0.000000000462 -708.231647944654 -0.000000000078 -708.231647944647 0.000000000007 -708.231647945 16 7.045800688503e+02 -3.901327375424e+03 1.359844861558e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214524356. IVT= 144988 IEndB= 144988 NGot= 2818572288 MDV= 2608230545 LenX= 2608230545 LenY= 2608189300 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388087. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.47D-15 1.11D-09 XBig12= 1.17D+03 1.87D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.47D-15 1.11D-09 XBig12= 1.41D+02 1.94D+00. 87 vectors produced by pass 2 Test12= 9.47D-15 1.11D-09 XBig12= 1.45D+00 1.37D-01. 87 vectors produced by pass 3 Test12= 9.47D-15 1.11D-09 XBig12= 8.29D-04 2.53D-03. 72 vectors produced by pass 4 Test12= 9.47D-15 1.11D-09 XBig12= 9.45D-08 2.62D-05. 16 vectors produced by pass 5 Test12= 9.47D-15 1.11D-09 XBig12= 7.09D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.11D-09 XBig12= 4.28D-15 8.21D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 438 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.135 7.444 195.073 -0.005 0.003 70.872 731.249 14.971 467.215 -0.011 0.009 108.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1595.400S 2017-04-16T20:56:12.000+02:00 -13.99956 -9.94513 -9.93910 -9.93099 -9.92923 -9.92836 -9.92686 -9.92648 -9.92357 -9.91985 -9.91472 -9.91436 -9.91428 -9.91396 -9.91358 -9.91282 -9.91278 -9.90876 -0.86759 -0.80856 -0.77470 -0.74328 -0.73442 -0.70887 -0.68750 -0.66796 -0.65641 -0.59093 -0.58575 -0.57518 -0.55071 -0.54299 -0.49779 -0.48016 -0.47062 -0.46611 -0.44217 -0.42997 -0.41499 -0.40494 -0.39242 -0.38278 -0.37771 -0.37523 -0.37006 -0.36216 -0.35676 -0.35341 -0.33106 -0.32434 -0.31265 -0.30388 -0.29185 -0.29136 -0.27022 -0.25762 -0.23212 -0.21400 -0.20476 -0.19728 -0.09055 -0.07290 -0.06610 -0.02659 -0.02341 0.02659 0.04314 0.07928 0.09210 0.10123 0.10379 0.11056 0.12182 0.12657 0.13057 0.13519 0.14144 0.15754 0.16225 0.17333 0.17807 0.19053 0.20313 0.20451 0.21486 0.22042 0.22344 0.23019 0.23248 0.24885 0.25365 0.26711 0.27081 0.27560 0.28094 0.28682 0.29292 0.29953 0.30901 0.31416 0.32336 0.32989 0.33068 0.33557 0.33710 0.34860 0.34918 0.35080 0.35880 0.36565 0.36666 0.37124 0.38126 0.38196 0.38437 0.38532 0.39122 0.39789 0.40838 0.40897 0.41683 0.42987 0.43727 0.44186 0.44721 0.45333 0.47049 0.47625 0.47798 0.49634 0.50627 0.53944 0.55358 0.55584 0.56555 0.57217 0.59059 0.60327 0.60942 0.61128 0.62099 0.63921 0.64903 0.65824 0.66155 0.66926 0.68661 0.69998 0.72726 0.75323 0.80255 0.82622 0.83817 0.86031 0.89956 0.90874 0.92592 0.93461 0.94587 0.95036 0.96682 0.97788 0.99417 0.99906 1.01364 1.02267 1.04662 1.11946 1.12107 1.12891 1.14969 1.16713 1.19899 1.20844 1.22479 1.25180 1.28139 1.32937 1.35714 1.39285 1.42644 1.47414 1.50421 1.51244 22.24074 22.43335 22.47384 22.51245 22.55276 22.56918 22.58768 22.61811 22.64267 22.66711 22.68512 22.71197 22.74439 22.75992 22.77072 22.77759 22.81009 31.54483 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 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 -0.013717 0.267893 0.319822 0.163899 0.234340 0.437413 -0.444337 -0.107411 -0.398530 -0.514998 -0.372601 -0.346175 -0.282693 -0.437595 -0.258378 -0.249740 -0.195242 -0.372928 0.221378 0.226403 0.237006 0.261246 0.222144 0.230055 0.243057 0.229269 0.231093 0.227941 0.241389 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 N C C C C C C C C C C C C C C C C C -0.013717 0.267893 0.319822 0.163899 0.234340 0.437413 -0.222959 -0.107411 -0.172127 -0.277993 -0.111355 -0.124031 -0.052638 -0.194538 -0.029109 -0.018648 0.032699 -0.131540 0.00000 -6.24410591e-01 8.25168540e-01 1.29453863e-05 3.57134612e+02 7.44444432e+00 1.95073432e+02 -5.41437328e-03 2.89058975e-03 7.08718457e+01 -10.0928 -7.2382 -0.0005 -0.0004 0.0001 10.8917 53.0881 79.5069 132.5514 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 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 53.0840 79.5067 132.5466 180.3078 183.7391 235.7633 287.6904 290.8036 375.4882 386.7497 432.7271 470.0375 476.4427 481.8439 518.5487 539.8207 561.9249 563.8599 568.4709 588.0459 663.3345 676.6331 695.0459 755.7212 763.4948 769.1129 799.1552 816.0766 849.5533 850.3064 859.4382 870.5270 878.0058 889.5102 935.6734 956.8982 976.9122 981.7744 987.6055 994.4928 997.6303 1035.9791 1047.2649 1070.6334 1137.6654 1148.0669 1173.0065 1181.6903 1228.3675 1233.0971 1242.3224 1251.0684 1269.2583 1302.0849 1344.9017 1354.2102 1380.5960 1406.4339 1413.3492 1416.4079 1434.7472 1448.1653 1483.3229 1514.8457 1528.6248 1566.3012 1580.2363 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