Gaussian 09 GINC-KIMIK2031 CBGUSER 000097598 EM64L-G09RevD.01 23-Jun-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 194.16719999999992 0 1 AuxInfo=1/0/N:14,13,15,16,10,9,11,12,4,6,5,7,2,8,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s1s7;s5;s6;s7;s8;s9;s10s13;s11;s12s15;s4;s4;s1;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17727.inp" -scrdir="/scratch/" chk=000097598.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 000097598 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 14 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 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 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 (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 1 1 1 2 2 2 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 3 8 19 3 4 7 5 6 17 18 6 9 10 8 11 12 13 20 14 21 15 22 16 23 14 24 25 16 26 27 1.3489 1.3895 1.0114 1.3699 1.4962 1.4087 1.4222 1.5376 1.0926 1.0927 1.4212 1.3772 1.3836 1.4096 1.4074 1.3998 1.3965 1.0838 1.3994 1.0843 1.3992 1.0861 1.3981 1.085 1.4095 1.087 1.0872 1.394 1.0869 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 3 3 4 1 1 2 2 2 2 6 6 17 3 3 6 4 4 5 2 2 8 1 1 7 5 5 13 6 6 14 7 7 15 8 8 16 9 9 14 10 10 13 11 11 16 12 12 15 1 1 1 2 2 2 3 3 3 4 4 4 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 8 19 19 4 7 7 2 5 5 6 17 18 17 18 18 6 9 9 5 10 10 8 11 11 7 12 12 13 20 20 14 21 21 15 22 22 16 23 23 14 24 24 13 25 25 16 26 26 15 27 27 107.7711 126.8708 125.3581 113.3615 107.4927 139.1458 110.4745 138.5491 110.9764 97.4389 112.0032 112.007 111.0836 111.0762 112.353 104.9027 132.3544 122.7429 113.3205 126.7933 119.8862 106.1191 134.9321 118.9489 108.1426 129.725 122.1324 117.0082 122.071 120.9208 118.0589 121.3225 120.6186 119.1391 120.8382 120.0226 117.7357 121.3791 120.8852 121.0999 119.5986 119.3015 121.2039 119.512 119.284 120.8961 119.4784 119.6255 121.1477 119.355 119.4973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 19 19 3 3 19 19 4 4 7 7 3 3 3 7 7 7 3 3 4 4 1 1 2 2 2 2 17 17 18 18 3 3 9 9 3 3 6 6 4 4 5 5 2 2 11 11 2 2 8 8 1 1 7 7 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 11 11 26 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 3 3 3 3 8 8 8 8 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 2 5 2 5 7 12 7 12 1 5 1 5 6 17 18 6 17 18 8 11 8 11 6 9 6 9 5 10 5 10 5 10 4 10 4 10 13 20 13 20 14 21 14 21 1 12 1 12 15 22 15 22 16 23 16 23 14 24 14 24 13 25 13 25 16 26 16 26 15 27 15 27 10 25 10 25 12 27 12 27 -0.0063 -179.974 179.9969 0.0292 -0.0034 -179.9901 179.9935 0.0068 180.0 -0.0229 0.0134 179.9906 0.0255 -116.3368 116.3806 -179.9941 63.6436 -63.639 -0.0149 179.9841 -179.9961 0.0029 179.9753 -0.0042 0.0077 -179.9718 -0.0207 179.9762 117.0627 -62.9404 -117.1058 62.8911 0.0096 -179.9876 179.9916 -0.0056 179.9912 -0.0137 0.0148 -179.9902 179.9943 0.007 -0.009 -179.9963 0.0113 179.9992 -179.9879 0.0 -179.9943 -0.0004 0.0046 179.9985 179.9898 -0.0164 0.0047 179.9985 -0.0096 179.9916 179.9953 -0.0035 0.014 -179.9994 -179.9986 -0.012 -0.0144 180.0 179.9917 0.0061 -0.0144 179.9987 179.9917 0.0049 -0.0047 -179.9913 179.9941 0.0075 0.0196 -179.9935 -179.9948 -0.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6445 LenP2D= 22168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.84D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00889 0.01308 0.01473 0.01928 0.01950 0.01991 0.02002 0.02020 0.02034 0.02046 0.02064 0.02073 0.02074 0.02102 0.02120 0.02127 0.02132 0.02145 0.02148 0.02208 0.02243 0.02274 0.04990 0.05315 0.08284 0.09121 0.15765 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16103 0.21954 0.22000 0.22323 0.22674 0.23378 0.24121 0.24552 0.24812 0.25000 0.25487 0.27915 0.31743 0.34078 0.34505 0.35138 0.35152 0.35168 0.35199 0.35272 0.35406 0.35489 0.35711 0.37582 0.38324 0.40509 0.40933 0.41721 0.42801 0.43061 0.43828 0.45314 0.45572 0.45676 0.45807 0.46004 0.46419 0.48338 0.48952 0.50238 0.52694 RFO step: Lambda=-3.05606494D-05. 1 2 3 0.00227943 0.00001278 0.00000000 0.00001776 0.00001396 0.00001396 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 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 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 2.63593 2.66539 1.92207 2.64660 2.86371 2.72100 2.75812 2.91243 2.09136 2.09135 2.71868 2.67000 2.65072 2.74596 2.68636 2.66534 2.67584 2.07152 2.68627 2.07181 2.66221 2.07043 2.66737 2.07099 2.67596 2.07091 2.07073 2.69533 2.07096 2.07087 1.88328 2.21468 2.18523 1.92204 1.87939 2.48175 1.92274 2.41822 1.94223 1.77464 1.96918 1.96926 1.93596 1.93599 1.87880 1.85327 2.32300 2.10692 1.93259 2.25471 2.09589 1.85117 2.36145 2.07057 1.88820 2.26151 2.13348 2.07069 2.11793 2.09457 2.08062 2.10585 2.09672 2.07900 2.10318 2.10100 2.05266 2.12214 2.10838 2.10770 2.08941 2.08608 2.10456 2.09166 2.08697 2.11562 2.08708 2.08048 2.11504 2.08329 2.08486 -0.00002 -3.14149 -3.14150 0.00020 0.00003 -3.14154 3.14152 -0.00005 -3.14156 -0.00005 -0.00001 3.14150 0.00001 -2.07445 2.07455 -3.14152 1.06720 -1.06699 0.00002 3.14159 3.14156 -0.00006 3.14155 -0.00005 0.00007 -3.14153 0.00003 3.14155 2.09803 -1.04364 -2.09808 1.04344 -0.00006 -3.14159 3.14153 0.00001 3.14156 -0.00001 -0.00003 3.14158 -3.14149 0.00006 0.00002 3.14157 -0.00003 3.14154 3.14158 -0.00004 -3.14155 0.00003 0.00001 -3.14159 3.14158 -0.00004 0.00002 3.14159 0.00002 -3.14158 -3.14158 -0.00001 -0.00003 3.14156 -3.14158 0.00002 0.00003 3.14159 -3.14156 0.00000 0.00002 3.14158 -3.14155 0.00002 0.00001 -3.14159 -3.14157 0.00002 -0.00004 3.14158 3.14158 0.00002 0.00060 -0.00081 -0.00018 -0.00008 -0.00071 -0.00029 -0.00139 -0.00131 0.00052 0.00052 0.00001 -0.00013 -0.00004 -0.00022 -0.00015 -0.00018 -0.00024 -0.00013 -0.00036 -0.00003 -0.00034 -0.00001 -0.00022 -0.00004 -0.00021 -0.00006 -0.00008 -0.00013 -0.00009 -0.00010 0.00019 -0.00032 0.00014 -0.00078 0.00013 0.00066 -0.00043 -0.00019 0.00063 0.00055 0.00001 0.00001 0.00013 0.00013 -0.00075 -0.00028 0.00034 -0.00006 -0.00011 0.00030 -0.00018 0.00007 0.00010 -0.00016 0.00005 -0.00001 -0.00005 0.00007 -0.00016 0.00009 0.00023 -0.00007 -0.00016 0.00023 -0.00024 0.00001 0.00018 -0.00011 -0.00007 0.00007 -0.00014 0.00007 -0.00012 -0.00009 0.00021 -0.00006 0.00022 -0.00015 -0.00014 0.00022 -0.00008 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 -0.00049 0.00049 0.00000 -0.00049 0.00049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00039 -0.00038 -0.00038 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 0.00335 -0.00117 0.00042 0.00188 -0.00153 -0.00037 -0.00256 -0.00459 0.00211 0.00210 0.00083 0.00081 -0.00184 0.00175 -0.00047 -0.00074 -0.00210 0.00121 -0.00095 0.00095 -0.00087 0.00028 -0.00029 0.00036 0.00039 0.00016 0.00008 0.00027 0.00042 0.00031 -0.00191 0.00047 0.00144 -0.00219 -0.00094 0.00313 0.00106 -0.00204 0.00098 0.00183 0.00332 0.00331 0.00325 0.00327 -0.01350 -0.00084 0.00021 0.00064 0.00022 0.00058 -0.00080 0.00018 0.00057 -0.00075 0.00161 -0.00122 -0.00040 -0.00073 0.00040 0.00033 0.00041 -0.00063 0.00021 0.00091 -0.00135 0.00044 0.00075 -0.00021 -0.00054 0.00018 -0.00220 0.00202 0.00030 -0.00201 0.00171 -0.00012 0.00168 -0.00156 -0.00040 0.00128 -0.00088 0.00002 -0.00008 0.00003 -0.00007 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-0.00062 0.00165 0.00159 -0.00509 -0.00053 0.00173 -0.00120 -0.00198 0.00195 0.00003 -0.00022 0.00049 -0.00027 -0.00136 0.00126 0.00009 0.00117 -0.00169 0.00052 0.00099 0.00025 -0.00124 0.00051 -0.00063 0.00012 0.00043 -0.00055 0.00012 0.00022 0.00076 -0.00098 -0.00122 0.00085 0.00037 -0.00026 0.00040 -0.00014 -0.00050 0.00062 -0.00011 -0.00001 0.00001 -0.00004 -0.00002 -0.00005 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00006 0.00005 0.00012 -0.00376 0.00389 0.00000 -0.00388 0.00378 -0.00009 -0.00006 0.00002 0.00005 -0.00011 0.00000 -0.00009 0.00002 -0.00018 -0.00007 0.00201 0.00212 -0.00226 -0.00215 0.00017 0.00007 0.00008 -0.00002 -0.00003 -0.00006 0.00009 0.00006 -0.00019 -0.00006 -0.00007 0.00006 0.00009 0.00007 0.00007 0.00004 -0.00003 -0.00003 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00007 -0.00003 -0.00004 0.00000 0.00010 0.00005 -0.00004 -0.00008 -0.00009 0.00001 -0.00008 0.00002 -0.00008 0.00001 -0.00010 0.00000 -0.00003 0.00002 -0.00006 -0.00002 0.00013 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0.00002 0.00010 -0.00001 0.00001 -0.00001 0.00004 0.00003 -0.00016 -0.00008 -0.00003 0.00005 0.00005 0.00006 0.00002 0.00003 -0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00005 0.00005 -0.00004 -0.00004 -0.00004 0.00001 -0.00005 0.00000 -0.00003 0.00001 -0.00006 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 0.00006 0.00001 0.00001 -0.00004 2.63853 2.66303 1.92165 2.64719 2.86026 2.72025 2.75387 2.90496 2.09392 2.09391 2.71914 2.67013 2.65044 2.74580 2.68591 2.66477 2.67497 2.07135 2.68522 2.07198 2.66114 2.07051 2.66681 2.07102 2.67545 2.07080 2.07051 2.69536 2.07077 2.07060 1.88420 2.21217 2.18682 1.91609 1.88032 2.48678 1.92067 2.41668 1.94583 1.78013 1.97187 1.97188 1.94079 1.94079 1.86025 1.85188 2.32494 2.10636 1.93085 2.25723 2.09511 1.85113 2.36250 2.06956 1.88846 2.26155 2.13317 2.07113 2.11664 2.09542 2.08203 2.10547 2.09569 2.08042 2.10120 2.10157 2.05384 2.12138 2.10796 2.10811 2.08796 2.08711 2.10364 2.09050 2.08905 2.11524 2.08916 2.07878 2.11414 2.08518 2.08387 0.00000 -3.14156 -3.14152 0.00011 -0.00001 -3.14159 3.14151 -0.00008 -3.14156 0.00001 0.00001 3.14158 0.00003 -2.08474 2.08479 -3.14153 1.05689 -1.05677 -0.00002 3.14158 3.14154 -0.00004 3.14151 -0.00005 -0.00004 3.14158 -0.00006 3.14158 2.10649 -1.03505 -2.10661 1.03503 0.00006 -3.14157 -3.14155 0.00000 3.14157 -0.00002 0.00001 -3.14158 3.14153 -0.00002 -0.00001 -3.14156 0.00002 -3.14159 -3.14158 0.00000 3.14159 0.00000 0.00000 -3.14158 3.14159 0.00000 0.00001 -3.14158 0.00000 -3.14159 3.14159 0.00001 0.00002 -3.14158 3.14157 -0.00002 -0.00001 -3.14159 3.14157 0.00000 -0.00001 -3.14159 3.14157 0.00000 -0.00001 3.14158 3.14157 -0.00002 0.00002 3.14159 -3.14159 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001393 0.000268 0.009790 0.002280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.850675e-05 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 1 1 1 2 2 2 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 3 8 19 3 4 7 5 6 17 18 6 9 10 8 11 12 13 20 14 21 15 22 16 23 14 24 25 16 26 27 1.3949 1.4105 1.0171 1.4005 1.5154 1.4399 1.4595 1.5412 1.1067 1.1067 1.4387 1.4129 1.4027 1.4531 1.4216 1.4104 1.416 1.0962 1.4215 1.0964 1.4088 1.0956 1.4115 1.0959 1.4161 1.0959 1.0958 1.4263 1.0959 1.0959 -DE/DX = 0.0006|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0014|-DE/DX = -0.0013|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 3 3 8 3 3 4 1 1 2 2 2 2 6 6 17 3 3 6 4 4 5 2 2 8 1 1 7 5 5 13 6 6 14 7 7 15 8 8 16 9 9 14 10 10 13 11 11 16 12 12 15 1 1 1 2 2 2 3 3 3 4 4 4 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 8 19 19 4 7 7 2 5 5 6 17 18 17 18 18 6 9 9 5 10 10 8 11 11 7 12 12 13 20 20 14 21 21 15 22 22 16 23 23 14 24 24 13 25 25 16 26 26 15 27 27 107.9039 126.8916 125.2045 110.1251 107.6813 142.1936 110.1648 138.5537 111.2815 101.6795 112.8255 112.8301 110.9222 110.9243 107.6474 106.1845 133.0979 120.7176 110.7293 129.1852 120.0855 106.0641 135.3008 118.6351 108.1859 129.5749 122.2391 118.6418 121.3484 120.0099 119.2106 120.6563 120.1331 119.1179 120.5035 120.3786 117.6088 121.5897 120.8015 120.7624 119.7142 119.5233 120.5822 119.8433 119.5745 121.2164 119.5808 119.2029 121.1827 119.3636 119.4537 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = -0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 8 8 19 19 3 3 19 19 4 4 7 7 3 3 3 7 7 7 3 3 4 4 1 1 2 2 2 2 17 17 18 18 3 3 9 9 3 3 6 6 4 4 5 5 2 2 11 11 2 2 8 8 1 1 7 7 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 11 11 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 3 3 3 3 8 8 8 8 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 2 5 2 5 7 12 7 12 1 5 1 5 6 17 18 6 17 18 8 11 8 11 6 9 6 9 5 10 5 10 5 10 4 10 4 10 13 20 13 20 14 21 14 21 1 12 1 12 15 22 15 22 16 23 16 23 14 24 14 24 13 25 13 25 16 26 16 26 15 27 15 27 10 25 10 25 12 27 12 -0.0009 -179.9942 -179.9949 0.0117 0.0017 -179.9968 179.9959 -0.0026 -179.9982 -0.0029 -0.0003 179.995 0.0007 -118.857 118.863 -179.996 61.1462 -61.1337 0.0013 179.9998 179.9981 -0.0034 179.9973 -0.0028 0.004 180.0039 0.0018 179.9975 120.2084 -59.7959 -120.2111 59.7846 -0.0035 -179.9997 -180.0034 0.0004 179.9983 -0.0008 -0.0018 -180.0009 180.006 0.0033 0.0013 -180.0014 -0.0019 -180.0033 -180.0006 -0.002 180.0023 0.0019 0.0006 -179.9998 179.9995 -0.002 0.0012 -180.0003 0.0014 -179.9995 180.0006 -0.0004 -0.0017 -180.0016 180.001 0.0011 0.0016 -180.0004 180.002 -0.0001 0.001 -180.0006 180.0025 0.0009 0.0004 180.0002 180.0013 0.0012 -0.0025 179.9992 -180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 AuxInfo=1/0/N:14,13,15,16,10,9,11,12,4,6,5,7,2,8,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s1s7;s5;s6;s7;s8;s9;s10s13;s11;s12s15;s4;s4;s1;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.233552 0.000000 1.348878 1.369887 0.000000 3.589430 1.496185 2.395960 0.000000 2.591871 2.300887 1.422187 2.472711 0.000000 3.601248 2.280037 2.254343 1.537625 1.421204 0.000000 2.266538 1.408654 2.240752 2.722346 3.526726 3.688527 0.000000 1.389465 2.252490 2.212276 3.746592 3.631530 4.284724 1.409563 0.000000 3.363384 3.652908 2.560973 3.782406 1.377235 2.456404 4.787741 4.630891 0.000000 4.897593 3.642840 3.571833 2.612898 2.427747 1.383644 5.049440 5.662047 2.855846 0.000000 3.588853 2.601020 3.636487 3.534352 4.861592 4.796483 1.407362 2.426507 6.162354 6.086344 0.000000 2.525084 3.594798 3.583579 5.068229 4.988896 5.683994 2.458686 1.399782 5.885908 7.061819 2.835656 0.000000 4.714158 4.609433 3.753178 4.307489 2.365147 2.780539 5.888635 5.919957 1.396528 2.447207 7.202295 7.221085 0.000000 5.336386 4.605359 4.140500 3.854992 2.750064 2.386313 5.995567 6.346990 2.443426 1.399434 7.170445 7.723979 1.409468 0.000000 4.143290 3.799235 4.583298 4.894217 5.930807 6.064649 2.419975 2.770985 7.143162 7.394492 1.399233 2.431903 8.295912 8.404074 0.000000 3.735355 4.176611 4.560575 5.515410 5.980410 6.428578 2.800514 2.394935 7.025470 7.807216 2.429861 1.398113 8.301817 8.639784 1.394002 0.000000 4.233172 2.158082 3.120014 1.092612 3.189004 2.183301 3.142198 4.261175 4.431651 2.975474 3.711232 5.506231 4.847345 4.262790 5.073392 5.818377 0.000000 4.233509 2.158232 3.120435 1.092746 3.189307 2.183309 3.142307 4.261348 4.431813 2.975135 3.711257 5.506394 4.847355 4.262622 5.073477 5.818456 1.815500 0.000000 1.011379 3.210454 2.116475 4.487515 3.024578 4.255516 3.241909 2.140076 3.397151 5.443550 4.506228 2.880365 4.793668 5.648570 4.886208 4.237132 5.138291 5.138679 0.000000 3.285045 4.202494 2.913847 4.629241 2.157861 3.445837 5.122762 4.659842 1.083763 3.939607 6.529360 5.759298 2.163394 3.428609 7.345037 7.019095 5.293295 5.293515 2.993636 0.000000 5.757257 4.194289 4.409366 2.884445 3.422107 2.156425 5.554689 6.361368 3.940139 1.084337 6.410898 7.749503 3.430288 2.163319 7.778281 8.353960 3.015794 3.015252 6.390666 5.023889 0.000000 4.440831 2.959731 4.213071 3.438205 5.252140 4.886410 2.174293 3.419815 6.612170 6.050578 1.086146 3.921692 7.502332 7.264786 2.158327 3.410656 3.437234 3.437184 5.409813 7.122122 6.190415 0.000000 2.856310 4.421543 4.119756 5.917184 5.445630 6.336668 3.444214 2.172170 6.137020 7.685812 3.920671 1.085019 7.519957 8.192506 3.416696 2.165496 6.397312 6.397493 2.823862 5.817361 8.461865 5.006685 0.000000 5.500749 5.641313 4.684291 5.394215 3.356492 3.867230 6.876133 6.782936 2.152066 3.422082 8.217798 8.025831 1.086989 2.160500 9.262771 9.177533 5.916771 5.916784 5.416541 2.490356 4.315243 8.560086 8.217602 0.000000 6.421499 5.635805 5.225963 4.756006 3.837071 3.373919 7.036755 7.430005 3.418590 2.153955 8.169128 8.809532 2.160516 1.087239 9.432664 9.709829 5.066268 5.065975 6.708735 4.314866 2.487325 8.193014 9.277802 2.473258 0.000000 5.228945 4.727289 5.617334 5.667181 6.931584 6.948486 3.404971 3.857869 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1.15902 0.83116 0.82444 0.70375 0.98521 1.00447 1.17406 0.09003 0.16393 0.45522 1.17419 0.81376 0.74250 0.37741 0.91855 0.89919 0.84282 -0.11388 0.00977 0.23930 1.17418 0.81376 0.75927 0.27534 0.92300 0.89446 0.84472 -0.00348 0.16506 0.21332 1.17417 0.81416 0.72250 0.66242 0.86197 0.91582 0.93983 0.14565 0.16191 0.24319 1.17426 0.81371 0.75672 0.39551 0.92190 0.93785 0.79707 -0.03780 -0.25374 0.20700 1.17438 0.81372 0.75590 0.41941 0.92600 0.89461 0.76703 -0.11171 -0.15402 0.20495 1.17421 0.81375 0.75075 0.41641 0.94103 0.91478 0.81550 -0.07169 -0.13450 0.20482 1.17427 0.81384 0.76031 0.29477 0.87581 0.90808 0.83640 -0.07162 -0.00892 0.20816 1.17428 0.81404 0.74849 0.52108 0.92978 0.94311 0.78648 0.08521 0.18517 0.25458 1.17432 0.81399 0.75017 0.55131 0.93535 0.94619 0.76584 0.04921 0.20483 0.24210 1.17433 0.81401 0.74886 0.54480 0.92020 0.94133 0.77100 0.06132 0.19901 0.25209 1.17429 0.81411 0.74512 0.52437 0.91306 0.94033 0.79623 0.03848 0.18592 0.25907 1.17439 0.81413 0.75485 0.51603 0.93172 0.92725 0.75857 0.06784 0.06056 0.24436 1.17438 0.81414 0.75474 0.50619 0.93990 0.91433 0.76674 0.15345 -0.02781 0.25134 1.17436 0.81413 0.75202 0.51100 0.93110 0.92515 0.77504 0.08894 0.02756 0.25531 1.17436 0.81415 0.75348 0.51214 0.93450 0.92018 0.77493 0.11340 -0.02467 0.25239 0.51139 0.23762 0.51134 0.23777 0.49592 0.19537 0.52190 0.23290 0.52178 0.22834 0.52077 0.24311 0.52062 0.24515 0.52073 0.25023 0.52019 0.25150 0.52055 0.25402 0.52017 0.25348 -0.7181 -1.1626 -0.0002 1.3665 -87.4143 -75.3093 -98.9079 -1.9214 -0.0015 0.0000 -0.2038 11.9012 -11.6974 -1.9214 -0.0015 0.0000 -7.9434 -18.3082 -0.0055 0.4047 -1.6996 0.0145 -1.6077 2.0842 -0.0021 -0.0031 -4016.8829 -731.3141 -116.0786 -0.5787 -0.0355 -9.1772 0.0102 0.0092 0.0028 -787.1227 -856.6916 -170.6145 -0.0016 -0.0034 -3.6830 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 0 194.16719999999992 AuxInfo=1/0/N:14,13,15,16,10,9,11,12,4,6,5,7,2,8,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s1s7;s5;s6;s7;s8;s9;s10s13;s11;s12s15;s4;s4;s1;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292160 0.000000 1.394874 1.400523 0.000000 3.638486 1.515412 2.391323 0.000000 2.669827 2.361254 1.459532 2.452476 0.000000 3.709199 2.370094 2.317443 1.541191 1.438665 0.000000 2.319535 1.439889 2.293408 2.796021 3.615053 3.809567 0.000000 1.410462 2.311433 2.268199 3.826788 3.724121 4.414239 1.453102 0.000000 3.472149 3.750189 2.635237 3.791655 1.412901 2.478442 4.913754 4.756400 0.000000 5.019286 3.753336 3.651849 2.659823 2.461821 1.402702 5.192047 5.808648 2.863547 0.000000 3.650279 2.646509 3.703856 3.648345 4.965329 4.937164 1.421559 2.472285 6.302962 6.253607 0.000000 2.552163 3.663285 3.650412 5.166718 5.091583 5.824410 2.507484 1.410437 6.021330 7.219051 2.887276 0.000000 4.847819 4.739282 3.856162 4.352927 2.432959 2.826518 6.045381 6.073559 1.415994 2.464586 7.376046 7.382299 0.000000 5.479302 4.743207 4.248563 3.918795 2.817623 2.436074 6.162169 6.513057 2.461997 1.421512 7.358226 7.898269 1.416059 0.000000 4.195840 3.851482 4.653132 5.010948 6.037979 6.209592 2.440187 2.803807 7.287359 7.564551 1.408779 2.472148 8.470935 8.593275 0.000000 3.774438 4.243747 4.633110 5.632958 6.090696 6.579382 2.839822 2.413905 7.169816 7.978963 2.470181 1.411511 8.474733 8.828001 1.426308 0.000000 4.321083 2.196005 3.154821 1.106698 3.203083 2.195043 3.232887 4.373719 4.469523 3.014510 3.836116 5.638606 4.908788 4.328103 5.208487 5.964322 0.000000 4.321152 2.196060 3.154903 1.106695 3.203119 2.195067 3.232905 4.373770 4.469533 3.014477 3.836098 5.638666 4.908755 4.328048 5.208485 5.964362 1.786661 0.000000 1.017114 3.274188 2.164151 4.533622 3.103237 4.358578 3.300810 2.162870 3.508551 5.558387 4.572486 2.906697 4.924507 5.784801 4.943219 4.276391 5.226080 5.226180 0.000000 3.383226 4.298442 2.983225 4.644833 2.193051 3.479914 5.246131 4.776933 1.096202 3.959704 6.666948 5.887615 2.181600 3.452546 7.485992 7.156939 5.343407 5.343430 3.099408 0.000000 5.885577 4.303035 4.492582 2.946239 3.461972 2.176658 5.699488 6.514945 3.959861 1.096355 6.584036 7.915790 3.456276 2.188022 7.956347 8.535741 3.053480 3.053418 6.513079 5.055984 0.000000 4.510910 3.001964 4.281633 3.563906 5.355396 5.026318 2.191429 3.475074 6.751760 6.222654 1.095623 3.982826 7.677966 7.456612 2.178571 3.462422 3.563897 3.563841 5.484768 7.259490 6.369839 0.000000 2.887195 4.501528 4.194987 6.016599 5.554423 6.480378 3.506094 2.193122 6.277232 7.843487 3.983176 1.095922 7.682400 8.366471 3.467416 2.185783 6.534380 6.534449 2.851710 5.950937 8.628988 5.078692 0.000000 5.631262 5.775219 4.788992 5.447952 3.428520 3.922285 7.035020 6.934075 2.178145 3.452479 8.393808 8.183423 1.095876 2.176138 9.438306 9.347727 5.988398 5.988360 5.544658 2.507458 4.354188 8.739937 8.375299 0.000000 6.573123 5.780521 5.342174 4.831642 3.913344 3.429199 7.211070 7.604587 3.449121 2.184427 8.365746 8.992421 2.176615 1.095783 9.630893 9.907047 5.138049 5.137970 6.854546 4.348937 2.517189 8.394753 9.460285 2.496911 0.000000 5.290967 4.789156 5.697546 5.802716 7.049481 7.105759 3.434454 3.899483 8.331981 8.422525 2.170239 3.453941 9.478876 9.521451 1.095903 2.181889 5.895075 5.895059 6.033762 8.565916 8.720502 2.503853 4.358803 10.467381 10.534832 0.000000 4.700590 5.337519 5.667454 6.727438 7.126911 7.665318 3.935468 3.410955 8.149543 9.066369 3.453405 2.170304 9.483002 9.888882 2.184581 1.095855 7.038231 7.038274 5.061381 8.056172 9.631439 4.354611 2.510086 10.322052 10.972663 2.499858 0.000000 1.7969380 0.3035936 0.2601448 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6411 LenP2D= 21967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.05D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.856470611354 -631.935957350756 -0.079486739402 -632.042951519678 -0.106994168922 -631.705386452455 0.337565067223 -632.052725074727 -0.347338622272 -632.091880065725 -0.039154990998 -632.092191962692 -0.000311896967 -632.092210964008 -0.000019001316 -632.092213951966 -0.000002987958 -632.092224603559 -0.000010651593 -632.092224697328 -0.000000093768 -632.092224797961 -0.000000100633 -632.092224919134 -0.000000121174 -632.092224922849 -0.000000003714 -632.092224923038 -0.000000000189 -632.092224923050 -0.000000000012 -632.092224923071 -0.000000000021 -632.092224923 17 6.299613441036e+02 -3.407779732251e+03 1.176203084925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.82517444e-01 -4.57388420e-01 -8.81221781e-05 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 7 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 0.014588114 -0.033787043 0.000000788 0.012173937 0.030425326 -0.000035018 -0.017579137 0.003511496 0.000024856 -0.006463461 -0.029105705 0.000096463 0.010641456 0.009515401 0.000014245 -0.006812694 0.020612229 -0.000016480 0.009693597 0.021595897 0.000015917 0.017480174 -0.022118133 -0.000021737 -0.010911266 -0.010859947 -0.000015192 -0.001544569 0.004338356 -0.000023761 0.003754002 0.006442197 -0.000009785 -0.001209681 -0.006458001 0.000016521 -0.014459660 -0.000512393 0.000002572 -0.014464805 -0.007377485 0.000020363 -0.001610336 0.020628835 0.000024934 0.009259669 -0.018027832 -0.000020339 -0.000573248 0.009341891 -0.003274155 -0.000569309 0.009293138 0.003196594 -0.000031988 -0.004762586 0.000000492 0.001485148 -0.007675109 -0.000000829 -0.001767505 0.007547808 0.000006378 -0.001605880 0.006395144 -0.000001156 0.001611636 -0.007369860 -0.000000213 -0.005173348 -0.003582147 0.000002853 -0.006094669 0.000740466 -0.000003671 0.004749574 0.003739556 -0.000002685 0.005434249 -0.002491499 0.000002044 0.033787043 0.009892431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -632.106865871004 -632.106950936180 -0.000085065176 -632.106929855413 0.000021080767 -632.106957329344 -0.000027473931 -632.106986995875 -0.000029666531 -632.106987141826 -0.000000145951 -632.106987180462 -0.000000038636 -632.106987274166 -0.000000093704 -632.106987289992 -0.000000015826 -632.106987290181 -0.000000000190 -632.106987290203 -0.000000000021 -632.106987290220 -0.000000000017 -632.106987290 12 6.288133671152e+02 -3.371947412870e+03 1.158956165492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15909 0.83117 0.82123 0.73406 0.96594 0.99199 1.17019 0.12086 0.17550 0.46534 1.17426 0.81386 0.74059 0.42477 0.90377 0.88734 0.83053 -0.12273 0.00968 0.24000 1.17430 0.81387 0.75559 0.33906 0.89789 0.86970 0.83588 -0.02627 0.14424 0.22498 1.17422 0.81416 0.72001 0.68750 0.84990 0.91198 0.93292 0.15304 0.17259 0.23321 1.17434 0.81378 0.75291 0.45174 0.89969 0.92480 0.78857 -0.05539 -0.24966 0.21642 1.17442 0.81379 0.75502 0.43769 0.91794 0.88871 0.76387 -0.11048 -0.15999 0.21160 1.17429 0.81382 0.74728 0.46966 0.92022 0.89628 0.81077 -0.07683 -0.13681 0.21477 1.17435 0.81390 0.75891 0.33583 0.86381 0.89163 0.82633 -0.07993 -0.02132 0.21232 1.17435 0.81407 0.74833 0.54378 0.91372 0.93147 0.77727 0.08444 0.18116 0.26020 1.17436 0.81404 0.74840 0.56958 0.91925 0.93732 0.76517 0.04678 0.19910 0.24744 1.17436 0.81404 0.74892 0.55479 0.91194 0.93538 0.76813 0.06134 0.18857 0.25503 1.17433 0.81414 0.74475 0.53671 0.90419 0.93397 0.79458 0.04031 0.17364 0.26299 1.17442 0.81416 0.75472 0.52418 0.92224 0.92252 0.75646 0.06464 0.05701 0.24842 1.17441 0.81417 0.75453 0.52008 0.93198 0.90777 0.76225 0.14492 -0.02325 0.25428 1.17440 0.81417 0.75167 0.52546 0.92403 0.91184 0.77095 0.08806 0.03025 0.25991 1.17441 0.81418 0.75336 0.52953 0.92728 0.90703 0.76769 0.11084 -0.01957 0.25680 0.50606 0.24852 0.50606 0.24852 0.49289 0.20050 0.51665 0.24691 0.51626 0.24175 0.51599 0.25044 0.51522 0.25430 0.51626 0.25905 0.51590 0.25910 0.51630 0.26427 0.51603 0.26321 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 N 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 -0.435377 0.097925 -0.029222 -0.649524 0.282799 0.307433 0.166537 0.224160 -0.428792 -0.421442 -0.412504 -0.379595 -0.238770 -0.241160 -0.250749 -0.221549 0.245420 0.245424 0.306617 0.236439 0.241995 0.233577 0.230482 0.224682 0.225001 0.219430 0.220762 0.00000 -2.71037131e-01 -4.28601018e-01 -1.04095613e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6889 -1.0894 0.0000 1.2889 -86.1694 -75.0811 -100.0431 -2.0901 -0.0006 -0.0003 0.9285 12.0168 -12.9453 -2.0901 -0.0006 -0.0003 -11.0039 -18.2993 -0.0094 0.8033 -2.5968 0.0018 -1.9345 1.9332 -0.0022 0.0014 -4167.0675 -743.2702 -118.4390 3.3232 -0.0013 -7.5186 0.0109 0.0239 0.0124 -816.4363 -902.1693 -175.6466 -0.0022 0.0046 -2.5002 0 -632.1069873 4.956E-9 7.746E-4 0.6902868,8.9341978,-9.6244847,-1.5539378,-0.0004353,-0.0002179 C01 [X(C15H11N1)] -0.2710371 -0.428601 -0.0000104 @ 0.001559549 -0.000039809 -0.000001866 0.001098265 0.000951771 0.000004948 -0.002642119 0.001164930 0.000004985 -0.001365593 -0.004733329 -0.000008965 0.001341071 -0.000877541 -0.000004986 0.000965005 0.001444887 0.000006552 -0.000366784 -0.000072555 -0.000003390 -0.000593893 -0.000334724 -0.000000930 -0.000419850 0.000093587 0.000000238 -0.000149041 -0.000621436 0.000003137 0.000412199 -0.000574092 0.000000657 -0.000061405 0.000470672 0.000001655 0.000224817 0.000276360 -0.000001559 -0.000046097 0.000011078 -0.000001892 -0.000323210 0.000363302 -0.000003347 0.000059247 -0.000349926 0.000003145 0.000196150 0.001223099 0.000257559 0.000197350 0.001219247 -0.000256038 -0.000213350 0.000210491 0.000000779 0.000090904 0.000152437 0.000000199 -0.000038157 -0.000040995 -0.000000576 -0.000120386 -0.000029110 0.000000306 -0.000027346 0.000032873 -0.000001116 0.000108981 -0.000036210 0.000000650 0.000117104 0.000116703 -0.000000336 0.000041119 -0.000192127 0.000000375 -0.000044532 0.000170416 -0.000000184 194.16719999999992 AuxInfo=1/0/N:14,13,15,16,10,9,11,12,4,6,5,7,2,8,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s1s7;s5;s6;s7;s8;s9;s10s13;s11;s12s15;s4;s4;s1;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000097598 EM64L-G09RevD.01 23-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:14,13,15,16,10,9,11,12,4,6,5,7,2,8,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s1s7;s5;s6;s7;s8;s9;s10s13;s11;s12s15;s4;s4;s1;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18117.inp" -scrdir="/scratch/" chk=000097598-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 000097598 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 14 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 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 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 (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| 0.004731 0.000775 0.010090 0.003149 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.861510e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.0709351725 182 428 182 54 54 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 27 27 27 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 0 194.16719999999992 AuxInfo=1/0/N:14,13,15,16,10,9,11,12,4,6,5,7,2,8,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s1s7;s5;s6;s7;s8;s9;s10s13;s11;s12s15;s4;s4;s1;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292160 0.000000 1.394873 1.400524 0.000000 3.638485 1.515412 2.391323 0.000000 2.669826 2.361255 1.459532 2.452476 0.000000 3.709199 2.370095 2.317443 1.541191 1.438665 0.000000 2.319534 1.439889 2.293408 2.796021 3.615053 3.809568 0.000000 1.410462 2.311432 2.268199 3.826787 3.724121 4.414240 1.453101 0.000000 3.472148 3.750189 2.635236 3.791654 1.412901 2.478441 4.913754 4.756399 0.000000 5.019285 3.753336 3.651849 2.659823 2.461821 1.402702 5.192047 5.808648 2.863547 0.000000 3.650279 2.646508 3.703856 3.648345 4.965329 4.937164 1.421559 2.472285 6.302961 6.253606 0.000000 2.552164 3.663284 3.650413 5.166717 5.091583 5.824410 2.507483 1.410437 6.021330 7.219051 2.887276 0.000000 4.847819 4.739283 3.856162 4.352927 2.432959 2.826518 6.045382 6.073559 1.415995 2.464586 7.376046 7.382299 0.000000 5.479301 4.743207 4.248562 3.918795 2.817623 2.436073 6.162169 6.513057 2.461997 1.421512 7.358225 7.898269 1.416058 0.000000 4.195841 3.851482 4.653133 5.010949 6.037980 6.209593 2.440187 2.803807 7.287359 7.564551 1.408779 2.472148 8.470936 8.593275 0.000000 3.774439 4.243747 4.633110 5.632957 6.090695 6.579383 2.839822 2.413905 7.169816 7.978962 2.470180 1.411510 8.474733 8.828001 1.426308 0.000000 4.321082 2.196005 3.154821 1.106698 3.203083 2.195044 3.232887 4.373719 4.469523 3.014510 3.836116 5.638606 4.908788 4.328103 5.208487 5.964321 0.000000 4.321151 2.196060 3.154902 1.106695 3.203119 2.195067 3.232905 4.373770 4.469532 3.014476 3.836098 5.638666 4.908755 4.328047 5.208485 5.964361 1.786661 0.000000 1.017114 3.274188 2.164150 4.533622 3.103237 4.358577 3.300809 2.162870 3.508551 5.558386 4.572486 2.906697 4.924507 5.784800 4.943220 4.276391 5.226079 5.226179 0.000000 3.383226 4.298443 2.983226 4.644833 2.193051 3.479914 5.246131 4.776934 1.096203 3.959704 6.666949 5.887616 2.181600 3.452545 7.485993 7.156940 5.343407 5.343429 3.099409 0.000000 5.885576 4.303035 4.492582 2.946239 3.461971 2.176657 5.699489 6.514945 3.959860 1.096355 6.584036 7.915790 3.456275 2.188022 7.956348 8.535741 3.053480 3.053418 6.513079 5.055984 0.000000 4.510910 3.001964 4.281634 3.563906 5.355396 5.026319 2.191430 3.475074 6.751760 6.222655 1.095624 3.982826 7.677966 7.456612 2.178571 3.462422 3.563897 3.563841 5.484768 7.259491 6.369839 0.000000 2.887195 4.501528 4.194988 6.016599 5.554422 6.480378 3.506094 2.193122 6.277232 7.843486 3.983176 1.095923 7.682400 8.366470 3.467417 2.185783 6.534380 6.534449 2.851710 5.950937 8.628988 5.078693 0.000000 5.631261 5.775220 4.788992 5.447952 3.428520 3.922284 7.035021 6.934075 2.178145 3.452478 8.393808 8.183424 1.095876 2.176137 9.438307 9.347727 5.988398 5.988359 5.544659 2.507458 4.354188 8.739938 8.375299 0.000000 6.573122 5.780521 5.342173 4.831642 3.913344 3.429198 7.211070 7.604587 3.449121 2.184426 8.365746 8.992421 2.176615 1.095783 9.630893 9.907047 5.138049 5.137969 6.854546 4.348936 2.517189 8.394753 9.460284 2.496911 0.000000 5.290967 4.789155 5.697546 5.802716 7.049481 7.105759 3.434453 3.899482 8.331980 8.422525 2.170239 3.453940 9.478876 9.521450 1.095902 2.181888 5.895074 5.895059 6.033761 8.565916 8.720501 2.503852 4.358803 10.467380 10.534832 0.000000 4.700590 5.337519 5.667455 6.727438 7.126911 7.665319 3.935468 3.410955 8.149543 9.066369 3.453405 2.170303 9.483002 9.888882 2.184581 1.095855 7.038231 7.038275 5.061380 8.056173 9.631439 4.354612 2.510086 10.322053 10.972663 2.499858 0.000000 C15H11N 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 0 194.16719999999992 AuxInfo=1/0/N:14,13,15,16,10,9,11,12,4,6,5,7,2,8,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s1s7;s5;s6;s7;s8;s9;s10s13;s11;s12s15;s4;s4;s1;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7969386 0.3035936 0.2601448 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= 7021 NPrTT= 36415 LenC2= 6411 LenP2D= 21967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.05D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.894158761120 -631.957552967602 -0.063394206482 -632.048946345013 -0.091393377411 -631.719230525295 0.329715819718 -632.071720336195 -0.352489810900 -632.105808571329 -0.034088235134 -632.106916547823 -0.001107976494 -632.106952990422 -0.000036442600 -632.106956649710 -0.000003659288 -632.106988103772 -0.000031454061 -632.106988256986 -0.000000153215 -632.106988242127 0.000000014859 -632.106988379209 -0.000000137082 -632.106988383345 -0.000000004136 -632.106988383617 -0.000000000272 -632.106988383661 -0.000000000044 -632.106988383663 -0.000000000002 -632.106988384 17 6.288133629392e+02 -3.371947494776e+03 1.158956208280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741801. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.23D-15 1.19D-09 XBig12= 9.60D+02 2.36D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.23D-15 1.19D-09 XBig12= 1.05D+02 2.22D+00. 81 vectors produced by pass 2 Test12= 8.23D-15 1.19D-09 XBig12= 8.39D-01 1.20D-01. 81 vectors produced by pass 3 Test12= 8.23D-15 1.19D-09 XBig12= 3.93D-04 1.94D-03. 64 vectors produced by pass 4 Test12= 8.23D-15 1.19D-09 XBig12= 3.10D-08 1.66D-05. 12 vectors produced by pass 5 Test12= 8.23D-15 1.19D-09 XBig12= 4.94D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 8.23D-15 1.19D-09 XBig12= 1.59D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 402 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.589 -6.861 165.458 -0.003 0.003 67.642 600.122 -34.904 379.736 -0.007 0.009 104.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1454.800S 2017-06-23T21:07:07.000+02:00 -14.04383 -9.93873 -9.93397 -9.91902 -9.91418 -9.91038 -9.90708 -9.90563 -9.90507 -9.90482 -9.90385 -9.90379 -9.89836 -9.89802 -9.89531 -9.89452 -0.89799 -0.79413 -0.75977 -0.74057 -0.68990 -0.68589 -0.66423 -0.63525 -0.62770 -0.57337 -0.55254 -0.52410 -0.52020 -0.50491 -0.48290 -0.45788 -0.43338 -0.41538 -0.40303 -0.39492 -0.38998 -0.38260 -0.37918 -0.37025 -0.36272 -0.34837 -0.33579 -0.32129 -0.31094 -0.30627 -0.29555 -0.29325 -0.29188 -0.24920 -0.23311 -0.22162 -0.19332 -0.16856 -0.06049 -0.03640 -0.01923 -0.00299 0.03957 0.04878 0.08338 0.10179 0.10649 0.11353 0.12053 0.12448 0.12991 0.13269 0.13487 0.14358 0.14512 0.16343 0.17519 0.18530 0.19810 0.20515 0.21313 0.22086 0.22174 0.22318 0.23279 0.24660 0.26332 0.26508 0.27620 0.28202 0.28270 0.29714 0.30434 0.30937 0.31078 0.31850 0.33341 0.33991 0.34834 0.35007 0.35797 0.36733 0.37163 0.37931 0.38563 0.38995 0.39077 0.39537 0.40478 0.40893 0.41325 0.41908 0.42370 0.42909 0.43910 0.44842 0.45374 0.47834 0.48148 0.48253 0.50297 0.51671 0.54162 0.54772 0.56189 0.56945 0.58680 0.59370 0.60429 0.60593 0.62030 0.62450 0.64316 0.66421 0.67456 0.69332 0.70949 0.73066 0.75362 0.77493 0.82925 0.84945 0.87521 0.89985 0.92217 0.92709 0.93425 0.94997 0.95208 0.98300 0.99226 1.00756 1.01517 1.04222 1.10341 1.11451 1.13744 1.14384 1.15037 1.18589 1.19017 1.19989 1.22029 1.25764 1.29634 1.32261 1.42888 1.46205 1.47252 1.50809 22.27428 22.44588 22.51322 22.54681 22.58015 22.58566 22.60667 22.62862 22.66955 22.68359 22.70671 22.72810 22.76731 22.79724 22.82555 31.51882 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 N 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 -0.435376 0.097916 -0.029220 -0.649522 0.282817 0.307415 0.166536 0.224163 -0.428796 -0.421441 -0.412501 -0.379590 -0.238772 -0.241160 -0.250750 -0.221550 0.245421 0.245425 0.306616 0.236440 0.241995 0.233577 0.230481 0.224683 0.225002 0.219430 0.220763 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 N C C C C C C C C C C C C C C C -0.128760 0.097916 -0.029220 -0.158677 0.282817 0.307415 0.166536 0.224163 -0.192357 -0.179446 -0.178925 -0.149110 -0.014088 -0.016158 -0.031319 -0.000788 0.00000 2.69398156e-01 -4.29640127e-01 1.05793270e-05 3.12589224e+02 -6.86109930e+00 1.65458231e+02 -3.20613728e-03 2.90176590e-03 6.76424033e+01 -0.0010 -0.0003 0.0010 7.9305 8.4653 18.5287 66.1379 122.6327 152.4626 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.1169 122.6307 152.4588 180.4086 231.5134 297.1074 302.7840 322.0833 393.8377 419.8619 437.0776 496.4746 519.9395 541.2286 552.8070 573.3311 583.1257 621.5070 664.5782 671.9986 722.7418 748.2032 754.8022 761.1293 766.9507 783.2980 828.3862 848.6124 862.6437 906.8664 920.9910 929.9353 956.8943 970.1238 981.0112 1009.4667 1014.9915 1030.8415 1088.0293 1114.8722 1119.1921 1147.0727 1161.6763 1167.9976 1182.7433 1187.9056 1236.1040 1244.9316 1285.1646 1322.5599 1368.0777 1386.3758 1407.1934 1422.5348 1435.1881 1440.2733 1462.0604 1486.6428 1516.8185 1525.4945 1579.8813 1593.8953 1621.8747 1627.5997 2989.9084 3038.6930 3119.6534 3122.4760 3126.0643 3130.7908 3140.2079 3144.6799 3160.2007 3161.4634 3612.7539 5.2994 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