Gaussian 09 GINC-KIMIK2025 CBGUSER 000217008 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 198.15919999999994 0 1 AuxInfo=1/0/N:11,12,5,6,15,16,13,14,8,7,9,4,10,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:33NN2NC3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s1;;s4s7;s7;s2s3s9;s5;s6;s7;s9;s13;s14s15;s5;s5;s6;s6;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2000.inp" -scrdir="/scratch/" chk=000217008.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217008 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 4 5 6 4 10 10 32 33 8 11 17 18 12 19 20 8 9 13 21 10 14 22 23 24 25 26 27 15 28 16 29 16 30 31 1.3879 1.4852 1.4875 1.4017 1.3517 1.4035 1.0128 1.0071 1.4049 1.5288 1.1154 1.1133 1.5287 1.1173 1.112 1.4111 1.4264 1.4374 1.0822 1.4466 1.4231 1.0962 1.099 1.0949 1.0945 1.0995 1.095 1.3701 1.0873 1.3736 1.0895 1.4259 1.09 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 4 4 5 4 10 10 32 1 1 2 1 1 1 11 11 17 1 1 1 12 12 19 8 8 9 4 4 7 7 7 10 2 2 3 5 5 5 22 22 23 6 6 6 25 25 26 7 7 15 9 9 16 13 13 16 14 14 15 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 6 10 32 33 33 2 8 8 11 17 18 17 18 18 12 19 20 19 20 20 9 13 13 7 21 21 10 14 14 3 9 9 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 16 29 29 16 30 30 15 31 31 121.0855 121.9346 116.9494 118.4628 117.004 118.0466 114.3605 115.5913 123.0064 121.4015 111.3917 109.7078 108.8101 110.1995 110.3226 106.2689 111.529 109.2997 108.5596 109.8208 110.7251 106.7766 120.1041 121.4915 118.4042 119.8021 121.1471 119.0497 116.3983 119.5248 124.0729 115.1676 123.7808 120.999 111.8161 111.4016 111.2158 106.6589 107.8331 107.6844 112.3227 110.6498 111.0059 107.2465 107.9631 107.4426 120.5653 118.2719 121.1626 120.8235 119.1664 120.009 120.7742 120.7492 118.4765 119.9025 121.1412 118.9558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 10 10 4 4 32 32 33 33 1 1 2 2 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 7 7 28 28 9 9 29 29 13 13 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 4 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 8 2 8 11 17 18 11 17 18 12 19 20 12 19 20 1 8 3 9 2 9 2 9 7 21 7 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 21 4 21 10 14 10 14 15 28 15 28 2 3 2 3 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 -177.1064 2.5804 0.8205 -179.4927 -87.0595 35.2322 151.1052 94.9141 -142.7942 -26.9212 -90.9221 30.7032 146.8187 87.0862 -151.2885 -35.173 -177.868 2.4398 174.7183 -2.6605 11.3985 -171.1431 154.1531 -28.3886 179.4158 -0.1953 -0.9152 179.4737 -60.7498 58.4953 178.6367 177.2426 -63.5123 56.629 60.2046 179.4497 -60.4089 -59.0814 60.7366 179.9356 179.5957 -60.5863 58.6128 61.9229 -178.2591 -59.0601 -0.4656 179.1537 179.684 -0.6968 0.3106 -178.9989 -179.8344 0.8561 179.4187 -0.458 -0.4342 179.6891 1.3066 -175.9256 -179.4188 3.349 -0.784 178.8421 179.9627 -0.4112 -0.0832 -179.9669 179.7899 -0.0938 0.2626 -179.9827 -179.3603 0.3944 0.1762 -179.5839 -179.9375 0.3024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43165 LenC2= 7817 LenP2D= 25869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.38D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00312 0.00385 0.00387 0.00543 0.00593 0.00825 0.00940 0.01636 0.01687 0.01762 0.01850 0.01870 0.01926 0.01931 0.01974 0.01981 0.02067 0.02104 0.02170 0.02270 0.02319 0.03211 0.04109 0.04148 0.05356 0.05385 0.05538 0.05564 0.05592 0.05694 0.09488 0.09655 0.12871 0.13070 0.15068 0.15888 0.15996 0.16000 0.16000 0.16000 0.16001 0.16007 0.16011 0.16043 0.16055 0.16062 0.16220 0.21944 0.22012 0.22074 0.22506 0.23622 0.24544 0.24832 0.24998 0.25025 0.25323 0.26721 0.29429 0.29550 0.31832 0.32211 0.32324 0.32393 0.33299 0.33554 0.33748 0.33853 0.34143 0.34249 0.34283 0.34626 0.34842 0.34903 0.35195 0.35395 0.36161 0.36713 0.38072 0.38623 0.39294 0.40946 0.42356 0.43333 0.44076 0.44750 0.45761 0.47147 0.47744 0.48629 0.50600 0.52673 0.54456 RFO step: Lambda=-1.58217858D-07. 1 2 3 0.00169759 0.00000159 0.00000000 0.00000893 0.00000888 0.00000888 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.63498 2.78275 2.79389 2.62257 2.54631 2.62040 1.92198 1.91598 2.67557 2.92480 2.09143 2.09083 2.91957 2.08236 2.09322 2.69509 2.73656 2.71890 2.06381 2.75008 2.69807 2.08832 2.08605 2.09054 2.09007 2.08491 2.09119 2.63800 2.07250 2.64569 2.07388 2.70319 2.07156 2.06954 2.11729 2.10971 2.05598 2.09132 2.05163 2.13732 2.09406 2.01062 2.15017 2.12239 1.98401 1.90967 1.87967 1.92187 1.90941 1.85429 1.97327 1.88736 1.88183 1.90660 1.92488 1.88768 2.09174 2.13243 2.05900 2.08042 2.12555 2.07713 2.02721 2.08953 2.16644 2.01771 2.15286 2.11260 1.93247 1.93689 1.93092 1.88221 1.88741 1.89227 1.94565 1.91438 1.92965 1.89322 1.88562 1.89412 2.11451 2.06983 2.09884 2.11234 2.10382 2.06702 2.10449 2.09347 2.08522 2.08645 2.10216 2.09458 -3.05957 0.08062 0.05941 -3.08358 -1.50870 0.64770 2.65610 1.65483 -2.47196 -0.46355 -1.56268 0.55067 2.58793 1.55707 -2.61276 -0.57550 3.12627 -0.01395 3.13291 -0.01250 -0.00197 -3.13984 -3.12352 0.02179 -3.11259 0.04270 0.02752 -3.10037 -1.04240 1.04725 -3.13466 3.09105 -1.10249 0.99878 1.05930 -3.13423 -1.03296 -1.01023 1.08695 -3.10807 -3.11265 -1.01547 1.07270 1.09807 -3.08793 -0.99977 -0.01498 3.11329 3.13176 -0.02316 -0.00910 3.13558 3.12756 -0.01094 -3.13951 -0.00153 0.00713 -3.13807 0.02364 -3.12197 -3.12120 0.01638 0.00748 -3.13106 -3.13076 0.01388 0.00037 3.13974 -3.13755 0.00181 0.00016 -3.14146 3.13877 -0.00285 -0.00416 3.13746 3.13965 -0.00192 0.00003 -0.00003 -0.00001 -0.00007 -0.00001 -0.00003 -0.00003 -0.00006 0.00001 0.00003 0.00001 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00003 -0.00007 -0.00002 0.00001 -0.00008 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00008 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00005 -0.00004 0.00000 0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00004 -0.00010 0.00001 0.00003 -0.00001 0.00009 0.00007 -0.00004 -0.00001 0.00008 -0.00008 -0.00003 0.00009 0.00009 -0.00004 0.00004 -0.00005 0.00000 0.00003 0.00001 0.00005 0.00006 0.00000 0.00007 0.00010 0.00004 0.00009 0.00000 -0.00001 0.00002 0.00005 -0.00008 0.00006 0.00002 0.00010 -0.00033 0.00010 0.00010 0.00017 -0.00008 -0.00009 0.00004 -0.00014 -0.00001 0.00002 0.00002 0.00008 0.00003 -0.00007 -0.00003 -0.00005 -0.00004 0.00016 -0.00004 0.00005 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00001 -0.00004 -0.00005 0.00000 -0.00004 0.00008 -0.00002 0.00003 0.00003 -0.00003 -0.00007 0.00010 -0.00007 0.00005 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00009 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00004 0.00019 0.00039 0.00019 0.00039 0.00020 0.00015 0.00016 0.00020 0.00015 0.00017 0.00022 0.00013 0.00027 0.00022 0.00012 0.00026 0.00009 -0.00011 -0.00035 -0.00013 0.00150 0.00130 -0.00299 -0.00320 0.00007 0.00033 0.00028 0.00054 -0.00020 -0.00014 -0.00012 -0.00007 0.00000 0.00002 -0.00018 -0.00011 -0.00010 -0.00013 -0.00001 -0.00001 -0.00003 0.00009 0.00009 -0.00018 -0.00005 -0.00006 -0.00022 -0.00047 -0.00016 -0.00041 0.00000 0.00001 -0.00006 -0.00005 0.00001 -0.00004 0.00007 0.00001 0.00019 0.00041 0.00018 0.00040 0.00000 -0.00022 0.00001 -0.00021 -0.00005 0.00003 0.00001 0.00008 0.00003 0.00000 0.00024 0.00021 0.00000 0.00002 -0.00007 -0.00005 -0.00002 -0.00002 0.00001 -0.00018 -0.00001 -0.00009 -0.00006 -0.00012 -0.00003 0.00005 0.00004 0.00002 0.00007 0.00009 -0.00002 -0.00006 0.00006 -0.00013 -0.00004 0.00011 -0.00014 -0.00004 -0.00005 -0.00005 -0.00007 -0.00005 -0.00005 0.00000 -0.00004 0.00000 0.00000 -0.00014 -0.00003 -0.00004 0.00001 -0.00022 0.00020 0.00007 -0.00014 -0.00006 0.00019 -0.00009 0.00001 0.00008 0.00008 0.00005 0.00006 -0.00001 -0.00027 0.00011 -0.00002 0.00013 0.00003 -0.00010 -0.00012 0.00008 -0.00002 0.00003 -0.00002 -0.00006 0.00006 0.00000 0.00004 -0.00002 -0.00002 0.00004 -0.00015 0.00011 0.00000 0.00006 -0.00012 0.00001 0.00001 0.00005 -0.00006 -0.00003 -0.00010 0.00007 0.00002 0.00010 0.00001 0.00011 -0.00012 0.00002 0.00007 -0.00010 0.00001 -0.00011 0.00010 -0.00001 -0.00009 0.00010 0.00087 0.00048 0.00066 0.00027 -0.00154 -0.00146 -0.00128 -0.00133 -0.00126 -0.00107 0.00006 0.00001 0.00020 -0.00014 -0.00019 -0.00001 -0.00071 -0.00033 0.00034 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0.00004 0.00000 0.00003 0.00001 -0.00004 0.00007 -0.00014 0.00007 -0.00006 0.00006 -0.00017 0.00009 -0.00001 0.00009 -0.00003 -0.00006 -0.00017 0.00017 -0.00005 0.00016 0.00001 0.00011 -0.00012 -0.00002 0.00003 -0.00001 0.00000 -0.00008 0.00008 0.00001 -0.00008 0.00007 0.00106 0.00087 0.00085 0.00066 -0.00134 -0.00131 -0.00112 -0.00113 -0.00110 -0.00090 0.00028 0.00014 0.00046 0.00007 -0.00007 0.00026 -0.00062 -0.00043 -0.00001 -0.00107 0.00126 0.00230 -0.00291 -0.00187 0.00146 0.00171 0.00126 0.00151 -0.00017 -0.00006 -0.00002 -0.00014 -0.00002 0.00002 -0.00022 -0.00010 -0.00007 -0.00003 0.00012 0.00017 -0.00002 0.00014 0.00019 -0.00013 0.00002 0.00007 -0.00061 -0.00085 -0.00083 -0.00107 -0.00075 -0.00088 -0.00053 -0.00066 0.00058 0.00035 0.00036 0.00013 0.00164 0.00052 0.00178 0.00066 0.00054 0.00047 0.00040 0.00033 0.00008 -0.00005 0.00032 0.00019 -0.00010 0.00006 -0.00002 0.00013 -0.00022 -0.00038 -0.00010 -0.00025 2.63497 2.78271 2.79391 2.62236 2.54620 2.62033 1.92195 1.91585 2.67563 2.92492 2.09143 2.09084 2.91972 2.08237 2.09318 2.69512 2.73671 2.71873 2.06381 2.75013 2.69792 2.08832 2.08601 2.09053 2.09006 2.08486 2.09121 2.63810 2.07250 2.64578 2.07389 2.70304 2.07155 2.06955 2.11721 2.10955 2.05620 2.09150 2.05123 2.13743 2.09442 2.01070 2.15010 2.12238 1.98412 1.90958 1.87972 1.92188 1.90915 1.85448 1.97328 1.88742 1.88183 1.90645 1.92473 1.88792 2.09168 2.13252 2.05898 2.08038 2.12559 2.07714 2.02724 2.08954 2.16640 2.01778 2.15272 2.11267 1.93241 1.93695 1.93075 1.88231 1.88740 1.89235 1.94562 1.91431 1.92948 1.89339 1.88557 1.89428 2.11452 2.06994 2.09872 2.11232 2.10384 2.06701 2.10449 2.09340 2.08530 2.08646 2.10208 2.09464 -3.05851 0.08150 0.06025 -3.08292 -1.51004 0.64638 2.65499 1.65371 -2.47306 -0.46445 -1.56240 0.55081 2.58840 1.55714 -2.61283 -0.57525 3.12565 -0.01438 3.13290 -0.01357 -0.00070 -3.13754 -3.12643 0.01992 -3.11113 0.04441 0.02878 -3.09886 -1.04257 1.04720 -3.13468 3.09091 -1.10251 0.99880 1.05908 -3.13433 -1.03303 -1.01026 1.08708 -3.10790 -3.11267 -1.01533 1.07288 1.09794 -3.08791 -0.99970 -0.01559 3.11244 3.13092 -0.02423 -0.00985 3.13470 3.12703 -0.01161 -3.13893 -0.00118 0.00749 -3.13795 0.02527 -3.12145 -3.11942 0.01704 0.00802 -3.13059 -3.13036 0.01421 0.00045 3.13969 -3.13723 0.00201 0.00007 -3.14139 3.13874 -0.00272 -0.00438 3.13708 3.13956 -0.00217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000019 0.007551 0.001698 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.557041e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 4 5 6 4 10 10 32 33 8 11 17 18 12 19 20 8 9 13 21 10 14 22 23 24 25 26 27 15 28 16 29 16 30 31 1.3944 1.4726 1.4785 1.3878 1.3475 1.3867 1.0171 1.0139 1.4158 1.5477 1.1067 1.1064 1.545 1.1019 1.1077 1.4262 1.4481 1.4388 1.0921 1.4553 1.4278 1.1051 1.1039 1.1063 1.106 1.1033 1.1066 1.396 1.0967 1.4 1.0975 1.4305 1.0962 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 4 4 5 4 10 10 32 1 1 2 1 1 1 11 11 17 1 1 1 12 12 19 8 8 9 4 4 7 7 7 10 2 2 3 5 5 5 22 22 23 6 6 6 25 25 26 7 7 15 9 9 16 13 13 16 14 14 15 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 6 10 32 33 33 2 8 8 11 17 18 17 18 18 12 19 20 19 20 20 9 13 13 7 21 21 10 14 14 3 9 9 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 16 29 29 16 30 30 15 31 31 121.3115 120.8776 117.7988 119.8239 117.5498 122.4596 119.9807 115.2003 123.1957 121.6039 113.6752 109.4163 107.6971 110.1151 109.4012 106.2428 113.06 108.1377 107.821 109.2403 110.2877 108.1559 119.8477 122.1795 117.9722 119.1995 121.7849 119.0111 116.1507 119.7213 124.1278 115.6064 123.35 121.0432 110.7221 110.9759 110.6335 107.8429 108.1407 108.4189 111.4774 109.6856 110.5607 108.4735 108.0382 108.5252 121.1524 118.5924 120.2549 121.0283 120.5397 118.4318 120.5784 119.9473 119.4742 119.5446 120.4449 120.0104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 10 10 4 4 32 32 33 33 1 1 2 2 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 7 7 28 28 9 9 29 29 13 13 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 4 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 8 2 8 11 17 18 11 17 18 12 19 20 12 19 20 1 8 3 9 2 9 2 9 7 21 7 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 21 4 21 10 14 10 14 15 28 15 28 2 3 2 3 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 -175.3005 4.6194 3.4038 -176.6763 -86.4422 37.1102 152.1835 94.8149 -141.6326 -26.5594 -89.535 31.5513 148.2775 89.2136 -149.7001 -32.9739 179.1221 -0.7992 179.5025 -0.7161 -0.1127 -179.8996 -178.9647 1.2484 -178.3384 2.4467 1.5766 -177.6383 -59.7252 60.0032 -179.6031 177.1038 -63.1678 57.2259 60.6936 -179.578 -59.1843 -57.8819 62.2778 -178.0791 -178.3418 -58.1821 61.461 62.9147 -176.9256 -57.2824 -0.8582 178.3786 179.4364 -1.3268 -0.5216 179.6553 179.1961 -0.627 -179.8808 -0.0876 0.4085 -179.7983 1.3542 -178.8758 -178.8314 0.9386 0.4287 -179.3964 -179.3795 0.7954 0.0214 179.8936 -179.7684 0.1039 0.0093 -179.9922 179.838 -0.1635 -0.2384 179.7631 179.8888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:11,12,5,6,15,16,13,14,8,7,9,4,10,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:33NN2NC3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s1;;s4s7;s7;s2s3s9;s5;s6;s7;s9;s13;s14s15;s5;s5;s6;s6;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360445 0.000000 4.681460 2.326019 0.000000 1.387876 1.401730 3.618839 0.000000 1.485217 3.747887 6.062579 2.502126 0.000000 1.487480 2.780215 4.856198 2.514512 2.533956 0.000000 3.727767 2.836727 3.742541 2.436245 4.332767 4.948634 0.000000 2.454393 2.447560 4.178622 1.404860 2.922018 3.820886 1.411083 0.000000 4.210888 2.468665 2.480673 2.824824 5.180038 5.111548 1.426435 2.458662 0.000000 3.598617 1.351705 1.403470 2.366001 4.865487 4.130099 2.441792 2.778399 1.446623 0.000000 2.489863 4.518985 6.718155 3.298446 1.528788 3.389639 4.802571 3.484053 5.729266 5.532837 0.000000 2.493663 3.430929 5.285757 3.347550 3.315190 1.528678 5.641818 4.592302 5.720914 4.691666 4.519861 0.000000 4.938609 4.273914 4.937401 3.762656 5.245710 6.265294 1.437433 2.485249 2.460007 3.759728 5.552293 6.944122 0.000000 5.633864 3.778019 2.967654 4.247764 6.571930 6.496809 2.461855 3.753217 1.423117 2.534711 7.057098 7.052852 2.811701 0.000000 6.147153 5.095904 5.164458 4.874698 6.577511 7.385960 2.438493 3.731275 2.813695 4.258501 6.872847 8.022365 1.370070 2.423384 0.000000 6.450288 4.900801 4.339886 5.080095 7.162716 7.493953 2.830621 4.241598 2.432155 3.779247 7.546203 8.077806 2.430906 1.373620 1.425875 0.000000 2.137136 4.013522 6.244191 2.668752 1.115422 3.392271 3.959882 2.614638 4.994692 4.943002 2.181505 3.912489 4.668089 6.317258 6.019712 6.745987 0.000000 2.124079 4.444092 6.763914 3.357722 1.113340 2.592075 5.335011 3.936584 6.108688 5.659195 2.181511 3.011314 6.265001 7.513697 7.592679 8.153645 1.783111 0.000000 2.135340 2.408794 4.145376 2.660098 3.422593 1.117341 4.946222 4.041161 4.830456 3.664084 4.053400 2.177990 6.337215 6.135340 7.328577 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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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15912 0.83112 0.80968 0.73001 0.94094 0.94787 1.19767 0.04106 0.07313 0.41679 1.15962 0.83045 0.87000 0.75288 1.01342 1.01879 0.92754 0.08475 0.13603 0.32585 1.15915 0.83120 0.82647 0.76141 0.99725 0.94951 1.18651 0.16977 0.19753 0.53392 1.17440 0.81412 0.77167 0.26525 0.86445 0.88906 0.80050 -0.05021 0.03216 0.20068 1.17433 0.81427 0.73272 0.63810 0.92657 0.79545 0.90557 0.18588 0.07886 0.12550 1.17433 0.81428 0.73440 0.62912 0.86247 0.85459 0.90748 0.12219 0.12674 0.13025 1.17435 0.81376 0.75748 0.42251 0.93782 0.91536 0.75989 -0.12866 -0.28429 0.18378 1.17415 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2.447457 4.185076 1.415848 2.937394 3.819760 1.426181 0.000000 4.229221 2.467690 2.474254 2.837764 5.201271 5.092946 1.448126 2.487335 0.000000 3.597073 1.347451 1.386659 2.366784 4.859969 4.089204 2.464250 2.800202 1.455278 0.000000 2.528703 4.562751 6.797026 3.341246 1.547736 3.432076 4.860669 3.506776 5.815264 5.606100 0.000000 2.522340 3.372945 5.116532 3.355730 3.367747 1.544972 5.659266 4.637832 5.678220 4.603083 4.605442 0.000000 4.977241 4.278133 4.944872 3.785903 5.300187 6.276828 1.438779 2.507930 2.474204 3.779199 5.617869 6.988073 0.000000 5.656669 3.782350 2.971455 4.265414 6.601231 6.478689 2.487104 3.787857 1.427756 2.547108 7.162216 6.992570 2.831031 0.000000 6.206754 5.121268 5.188380 4.920087 6.653469 7.413204 2.469184 3.781225 2.841434 4.294852 6.978363 8.060572 1.395970 2.445693 0.000000 6.502584 4.929214 4.370085 5.123161 7.225199 7.509072 2.867976 4.294000 2.461569 3.818029 7.667294 8.070639 2.454927 1.400038 1.430466 0.000000 2.115863 3.982216 6.196568 2.665571 1.106735 3.367699 4.004251 2.652654 5.019764 4.932795 2.190555 3.942381 4.753427 6.349305 6.119079 6.818411 0.000000 2.093604 4.398951 6.691064 3.342191 1.106419 2.568542 5.356058 3.951825 6.108897 5.624599 2.181131 3.060389 6.320330 7.518032 7.663553 8.199322 1.770322 0.000000 2.101057 2.370129 4.105713 2.613376 3.382343 1.101935 4.906075 3.995534 4.789013 3.617229 4.062848 2.173298 6.299272 6.099469 7.312133 7.234969 4.194515 3.608207 0.000000 2.101242 3.744296 5.786622 3.332802 2.602925 1.107685 5.751995 4.520889 6.023713 5.079788 3.152988 2.191042 7.011472 7.422552 8.211709 8.400902 3.630691 2.401062 1.789388 0.000000 2.765183 3.441095 5.276313 2.196883 2.642944 4.233982 2.176576 1.092119 3.471611 3.891949 2.992501 5.087121 2.734848 4.660465 4.124774 4.927309 2.134252 3.685464 4.606593 4.739481 0.000000 2.807647 4.783232 6.962689 3.771891 2.197068 3.259458 5.537668 4.220664 6.313320 5.906384 1.105092 4.559478 6.412871 7.673146 7.727930 8.296058 3.110203 2.533854 3.776172 2.692888 3.900567 0.000000 2.813097 4.380609 6.463825 3.165790 2.199382 3.913810 4.215978 3.012299 5.238353 5.225873 1.103889 5.196318 4.848919 6.503471 6.172179 6.905845 2.564006 3.104975 4.324674 3.826518 2.463616 1.785321 0.000000 3.475389 5.581674 7.828888 4.298214 2.196822 4.353726 5.609856 4.278760 6.694676 6.597640 1.106264 5.365966 6.183037 8.007933 7.563439 8.391025 2.522099 2.523383 5.085962 3.973244 3.549249 1.790619 1.792789 0.000000 2.795893 4.105110 5.975792 3.781152 3.167192 2.204877 5.998205 4.873785 6.222981 5.321358 4.514582 1.106015 7.217402 7.554746 8.362466 8.519347 3.601119 2.585244 3.103631 2.571480 5.123997 4.595721 5.246347 5.081466 0.000000 2.800635 2.911563 4.369809 3.178534 3.845621 2.180039 5.216385 4.412571 5.056469 3.959134 5.182553 1.103289 6.555162 6.279702 7.508634 7.396549 4.200790 3.748394 2.493826 3.099556 5.024241 5.279036 5.610165 5.989214 1.792715 0.000000 3.472048 4.137115 5.614078 4.315021 4.296935 2.193718 6.635415 5.655815 6.525947 5.322960 5.388368 1.106609 8.000176 7.795737 9.032431 8.949834 4.970925 3.871284 2.530004 2.522096 6.134385 5.154399 6.027980 6.137722 1.790484 1.793780 0.000000 5.126483 4.915048 5.900098 4.140599 5.138074 6.535132 2.187053 2.734109 3.465685 4.648579 5.312806 7.287689 1.096718 3.927749 2.166631 3.451057 4.476036 6.150624 6.704452 7.153379 2.504020 6.209798 4.533101 5.701615 7.379671 6.974213 8.340002 0.000000 6.275492 4.156040 2.689318 4.919832 7.359901 6.900980 3.487193 4.681785 2.198926 2.813905 7.971693 7.320317 3.928225 1.097451 3.433367 2.151179 7.191796 8.220933 6.394514 7.879965 5.629120 8.391041 7.357176 8.875265 7.979767 6.533349 8.015064 5.024919 0.000000 7.132338 6.191649 6.264102 5.899349 7.437786 8.398395 3.461240 4.667997 3.937628 5.391001 7.671757 9.054564 2.162937 3.434494 1.096224 2.188849 6.824883 8.450736 8.343292 9.156772 4.827952 8.473553 6.827189 8.149941 9.293711 8.522655 10.050555 2.495789 4.329587 0.000000 7.577762 5.906747 5.043433 6.192107 8.319776 8.542321 3.963086 5.389141 3.455370 4.713701 8.749401 9.065334 3.442462 2.171015 2.193780 1.095155 7.902052 9.289354 8.219493 9.449393 6.004984 9.367725 7.965488 9.465516 9.536190 8.343385 9.914532 4.350095 2.477563 2.517601 0.000000 4.651468 2.459468 1.017070 3.845944 6.100074 4.464923 4.528369 4.709327 3.378713 2.064427 6.904801 4.678772 5.813289 3.986991 6.160321 5.384533 6.403615 6.629071 3.675475 5.429285 5.778161 6.939069 6.701365 7.962828 5.635721 3.965726 5.000988 6.710838 3.669953 7.244627 6.055869 0.000000 5.603699 3.256237 1.013894 4.461835 6.936733 5.801114 4.132636 4.835513 2.709788 2.111856 7.660800 6.102456 5.121938 2.680028 5.088255 4.040145 7.026904 7.637883 5.107637 6.792309 5.917922 7.862309 7.243753 8.678430 6.941697 5.308449 6.587239 6.158119 2.052300 6.109359 4.523117 1.758696 0.000000 0.9149562 0.3402742 0.2603801 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= 190 190 190 191 191 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 43165 LenC2= 7807 LenP2D= 25819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.57D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -668.635163939633 -668.752857106897 -0.117693167263 -668.911538097708 -0.158680990811 -668.930545643479 -0.019007545771 -668.950438385135 -0.019892741657 -668.951748301155 -0.001309916019 -668.951808951633 -0.000060650479 -668.951835604766 -0.000026653133 -668.951837416272 -0.000001811506 -668.951769595283 0.000067820989 -668.951769736565 -0.000000141282 -668.951769812736 -0.000000076171 -668.951769918751 -0.000000106015 -668.951769928291 -0.000000009540 -668.951769928809 -0.000000000518 -668.951769928943 -0.000000000134 -668.951769928948 -0.000000000005 -668.951769928948 0.000000000000 -668.951769929 18 6.658610360177e+02 -3.686895701680e+03 1.286265678607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.22005535e-01 -1.45990432e-01 2.65397110e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010439183 0.000931290 0.001623334 -0.001110708 0.008842933 -0.000880632 -0.000078985 0.008006216 0.007595418 0.001510726 -0.013501964 -0.001747222 -0.003956326 -0.006364781 0.005627565 -0.006943132 -0.000533987 -0.009112623 -0.001587313 0.009365502 0.003776813 0.004159099 0.002409652 0.000066636 -0.000913374 -0.008780349 -0.002786892 0.009155446 -0.008914826 -0.004378405 -0.001545984 0.004424872 -0.004739319 -0.002263236 -0.005143944 0.003564000 0.016455481 0.000301921 -0.000438340 0.011575230 -0.014595954 -0.002218973 -0.017880241 -0.000574671 0.000209656 -0.012715270 0.010330409 0.002068158 0.003791373 -0.003568895 -0.002901852 -0.004196382 -0.001162058 -0.002117435 0.000909628 0.007441507 0.006437552 -0.002294554 0.001018503 0.002009513 0.001177620 0.006670672 0.000203066 0.004424095 -0.003580414 -0.002414631 -0.003989980 -0.000070961 0.000051189 0.003234561 0.006861987 0.001692631 0.003771493 0.005876652 0.003336672 -0.003495049 -0.000825262 -0.000381012 0.005752796 -0.005131792 -0.001557037 0.001452942 0.005960166 0.001105851 -0.003437299 -0.003815150 -0.001398479 -0.002227534 0.003787197 0.000696918 -0.006064341 -0.002275537 -0.000407335 0.008881045 -0.000383824 -0.002404539 -0.011991011 -0.003005112 -0.000180245 0.017880241 0.005730231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.957781069735 -668.957793999644 -0.000012929909 -668.957793899392 0.000000100252 -668.957794052202 -0.000000152809 -668.957794066821 -0.000000014620 -668.957794068771 -0.000000001950 -668.957794068839 -0.000000000068 -668.957794068825 0.000000000014 -668.957794068853 -0.000000000028 -668.957794069 9 6.655047186024e+02 -3.678319219896e+03 1.282214212149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.006758 -14.005146 -13.971153 -9.971547 -9.957339 -9.929041 -9.917176 -9.909214 -9.903945 -9.903274 -9.898876 -9.894735 -9.893574 -9.885021 -9.876390 -9.875450 -0.884025 -0.850879 -0.794772 -0.766025 -0.697495 -0.687501 -0.679961 -0.667821 -0.627682 -0.584139 -0.569293 -0.560030 -0.536871 -0.523233 -0.487225 -0.470276 -0.444196 -0.440025 -0.431846 -0.409769 -0.405136 -0.385525 -0.383581 -0.371406 -0.369038 -0.363950 -0.354206 -0.349127 -0.339043 -0.322871 -0.315506 -0.310035 -0.306203 -0.301605 -0.292818 -0.291186 -0.280915 -0.231695 -0.217550 -0.200709 -0.187115 -0.145825 -0.055709 -0.025070 0.013822 0.057525 0.061298 0.087014 0.096021 0.103769 0.108251 0.115224 0.118367 0.122549 0.127933 0.140315 0.144857 0.149228 0.153622 0.158303 0.164773 0.172562 0.176816 0.185431 0.192338 0.195693 0.201905 0.211932 0.217523 0.228311 0.230469 0.239487 0.242932 0.249775 0.254440 0.266644 0.271192 0.279477 0.283630 0.288669 0.292326 0.299530 0.305005 0.317709 0.325581 0.336433 0.349746 0.354948 0.363928 0.369165 0.378243 0.382044 0.386280 0.391568 0.397484 0.404302 0.408587 0.414806 0.419427 0.430276 0.437371 0.442614 0.447449 0.455256 0.455411 0.467224 0.485340 0.508814 0.511833 0.533705 0.547388 0.557585 0.565242 0.575284 0.599054 0.606657 0.620587 0.646955 0.673064 0.697985 0.716134 0.736837 0.747181 0.764369 0.776426 0.814156 0.835124 0.845932 0.880367 0.891220 0.900854 0.928387 0.939359 0.951999 0.977078 0.987563 0.995550 1.010432 1.036114 1.041777 1.062906 1.078544 1.095243 1.100888 1.108440 1.123409 1.133435 1.142181 1.161165 1.177584 1.193803 1.194012 1.222860 1.250175 1.280214 1.310107 1.392504 1.434909 1.454349 1.471929 1.536809 1.615667 22.292743 22.503175 22.527798 22.543957 22.568492 22.582873 22.623005 22.632736 22.656081 22.681763 22.725182 22.777667 22.807899 31.486226 31.567760 31.615282 22.046199 22.045988 22.045277 15.956401 15.957323 15.959087 15.959100 15.954030 15.954396 15.953345 15.955927 15.955949 15.954578 15.957184 15.952957 15.957219 1.826760 1.851016 1.897790 1.555676 1.553810 1.548095 1.619091 1.576429 1.620578 1.500204 1.534991 1.519789 1.485171 1.431816 1.360476 1.407067 1.266629 1.357941 1.362420 1.297880 1.360802 1.163961 1.224752 1.165766 1.250854 1.309830 1.205170 1.279153 1.218828 1.176366 1.155192 1.425683 1.086769 1.189123 1.225167 1.353832 1.249990 1.211674 1.244753 1.860854 1.738854 1.516401 1.505566 1.582492 1.593110 1.365962 1.759303 1.131918 1.055879 1.460887 1.089008 1.120847 1.271651 1.262879 1.406494 1.176739 1.181767 1.794651 1.245833 1.257462 1.067624 1.017390 1.144927 0.963915 1.464510 1.371606 1.365543 1.277063 1.346357 1.425967 1.243251 1.567947 1.282678 1.108436 1.743904 1.200778 1.421491 1.411729 1.247021 1.538584 1.783936 1.637641 1.576316 1.420698 1.503955 1.409295 1.945514 1.657047 1.752062 1.722445 1.538071 1.673635 1.872013 1.620716 2.129071 2.369643 1.873481 1.869809 2.290311 2.195990 2.021737 2.066448 2.286196 1.809655 2.145005 2.602128 1.781184 1.876619 2.159392 2.401299 1.917212 1.962988 2.185588 2.079926 2.752545 2.361729 2.470415 3.028304 2.397465 2.152765 2.634822 2.207765 2.376629 2.515825 2.359762 2.210785 2.740406 2.515860 2.538561 2.956623 2.958555 3.028303 2.925335 3.024353 2.934266 2.929422 2.917874 2.929377 2.767101 2.865849 2.611715 2.786186 2.745970 2.629602 2.581452 2.678911 2.536455 2.701101 2.605822 2.695318 2.916006 2.795633 2.647136 2.883068 3.083224 2.779849 3.025495 3.101122 3.052483 2.927635 3.947518 4.251693 57.410863 57.405609 57.408616 57.409054 57.406600 57.400244 57.394024 57.391614 57.384191 57.399552 57.399866 57.392999 57.383032 80.070170 80.070866 80.071431 6.655047186024D+02 PT2017.900S 2017-11-21T16:24:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.147392 -0.119343 -0.612715 0.237926 -0.377243 -0.355858 0.448000 -0.510736 0.173386 -0.052858 -0.677221 -0.679179 -0.426148 -0.352876 -0.239042 -0.276329 0.217670 0.219230 0.248765 0.199462 0.231803 0.222305 0.247421 0.214138 0.209237 0.248936 0.212143 0.232845 0.204319 0.226015 0.228562 0.310752 0.294027 0.00000 -9.92904 -9.91718 -9.90921 -9.90394 -9.90327 -9.89888 -9.89474 -9.89357 -9.88502 -9.87639 -9.87545 -0.88402 -0.85088 -0.79477 -0.76603 -0.69750 -0.68750 -0.67996 -0.66782 -0.62768 -0.58414 -0.56929 -0.56003 -0.53687 -0.52323 -0.48722 -0.47028 -0.44420 -0.44002 -0.43185 -0.40977 -0.40514 -0.38552 -0.38358 -0.37141 -0.36904 -0.36395 -0.35421 -0.34913 -0.33904 -0.32287 -0.31551 -0.31003 -0.30620 -0.30160 -0.29282 -0.29119 -0.28091 -0.23169 -0.21755 -0.20071 -0.18711 -0.14583 -0.05571 -0.02507 0.01382 0.05752 0.06130 0.08701 0.09602 0.10377 0.10825 0.11522 0.11837 0.12255 0.12793 0.14031 0.14486 0.14923 0.15362 0.15830 0.16477 0.17256 0.17682 0.18543 0.19234 0.19569 0.20190 0.21193 0.21752 0.22831 0.23047 0.23949 0.24293 0.24977 0.25444 0.26664 0.27119 0.27948 0.28363 0.28867 0.29233 0.29953 0.30500 0.31771 0.32558 0.33643 0.34975 0.35495 0.36393 0.36917 0.37824 0.38204 0.38628 0.39157 0.39748 0.40430 0.40859 0.41481 0.41943 0.43028 0.43737 0.44261 0.44745 0.45526 0.45541 0.46722 0.48534 0.50881 0.51183 0.53371 0.54739 0.55759 0.56524 0.57528 0.59905 0.60666 0.62059 0.64695 0.67306 0.69798 0.71613 0.73684 0.74718 0.76437 0.77643 0.81416 0.83512 0.84593 0.88037 0.89122 0.90085 0.92839 0.93936 0.95200 0.97708 0.98756 0.99555 1.01043 1.03611 1.04178 1.06291 1.07854 1.09524 1.10089 1.10844 1.12341 1.13343 1.14218 1.16116 1.17758 1.19380 1.19401 1.22286 1.25017 1.28021 1.31011 1.39250 1.43491 1.45435 1.47193 1.53681 1.61567 22.29274 22.50317 22.52780 22.54396 22.56849 22.58287 22.62301 22.63274 22.65608 22.68176 22.72518 22.77767 22.80790 31.48623 31.56776 31.61528 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 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0.51014 0.27217 0.51057 0.24762 0.50930 0.28008 0.51099 0.28441 0.50860 0.24256 0.50970 0.28388 0.51644 0.25613 0.51977 0.28937 0.51664 0.26094 0.51638 0.26035 0.48913 0.19099 0.49624 0.18845 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.144976 -0.119372 -0.645007 0.246804 -0.386975 -0.359060 0.451004 -0.517868 0.173688 -0.020106 -0.667689 -0.670123 -0.427805 -0.347766 -0.238636 -0.279410 0.223622 0.221027 0.248700 0.199440 0.231367 0.217689 0.241810 0.210613 0.204601 0.248839 0.206422 0.227432 0.190856 0.222417 0.223275 0.319879 0.315307 0.00000 3.21029901e-01 -2.78453390e-01 -7.06768029e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8160 -0.7078 -0.1796 1.0950 -82.5834 -80.5467 -102.1143 6.4152 0.2387 3.2352 5.8314 7.8681 -13.6995 6.4152 0.2387 3.2352 -31.5130 -37.2016 -6.8041 -26.8600 -4.2373 -2.2673 2.0743 -2.3233 -6.2669 -2.0929 -3768.2676 -1264.4037 -269.0692 -3.3104 -7.5009 16.5007 67.6601 12.5192 19.9077 -835.5961 -768.9764 -309.2190 33.7503 7.5671 -3.9593 0 -668.9577941 4.572E-9 4.18E-5 4.3354846,5.8497736,-10.1852582,4.7695121,0.1774528,2.4052832 C01 [X(C13H17N3)] 0.3210299 -0.2784534 -0.0706768 @ 0.000073315 0.000056774 0.000036786 -0.000024271 0.000113501 0.000060201 -0.000072620 -0.000044057 -0.000016515 -0.000030998 -0.000119807 -0.000007142 -0.000040864 -0.000056705 0.000037283 -0.000025933 0.000034363 -0.000074688 -0.000031353 0.000089531 0.000011064 0.000010781 0.000012864 0.000017746 -0.000084021 -0.000013770 0.000015673 0.000034207 -0.000090355 -0.000104674 0.000002285 0.000036816 -0.000061784 0.000000816 -0.000037849 0.000082318 0.000086760 -0.000044870 -0.000011145 0.000104258 -0.000016637 0.000023453 -0.000062734 -0.000082356 -0.000009803 -0.000007553 0.000103353 0.000002138 -0.000017151 0.000007122 -0.000010015 0.000020068 0.000015059 -0.000018864 -0.000010636 -0.000021410 0.000010425 0.000008193 -0.000003685 0.000020020 -0.000011754 -0.000010368 -0.000039307 -0.000005313 -0.000000794 0.000007121 0.000016982 -0.000006869 -0.000000872 -0.000001798 -0.000019537 0.000001679 -0.000001470 -0.000001484 -0.000016839 0.000009383 0.000016891 -0.000010072 0.000001476 0.000022064 -0.000005246 -0.000022947 -0.000003976 -0.000005742 -0.000007385 0.000001211 0.000006071 0.000019310 0.000005502 -0.000005617 0.000015573 -0.000016402 0.000002367 0.000006409 0.000043879 0.000025890 0.000048986 0.000032003 0.000038090 198.15919999999994 AuxInfo=1/0/N:11,12,5,6,15,16,13,14,8,7,9,4,10,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:33NN2NC3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s1;;s4s7;s7;s2s3s9;s5;s6;s7;s9;s13;s14s15;s5;s5;s6;s6;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000217008 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:11,12,5,6,15,16,13,14,8,7,9,4,10,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:33NN2NC3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s1;;s4s7;s7;s2s3s9;s5;s6;s7;s9;s13;s14s15;s5;s5;s6;s6;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21152.inp" -scrdir="/scratch/" chk=000217008-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 000217008 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000046 0.018026 0.005302 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.146511e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1061.6424837736 194 452 194 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:11,12,5,6,15,16,13,14,8,7,9,4,10,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:33NN2NC3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s1;;s4s7;s7;s2s3s9;s5;s6;s7;s9;s13;s14s15;s5;s5;s6;s6;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349076 0.000000 4.658355 2.313759 0.000000 1.394370 1.387807 3.602474 0.000000 1.472570 3.724812 6.032405 2.499380 0.000000 1.478463 2.745086 4.791156 2.499218 2.526857 0.000000 3.752494 2.839780 3.752001 2.451288 4.360843 4.947084 0.000000 2.471976 2.447457 4.185076 1.415848 2.937394 3.819759 1.426180 0.000000 4.229221 2.467690 2.474253 2.837764 5.201271 5.092946 1.448127 2.487335 0.000000 3.597074 1.347451 1.386658 2.366785 4.859970 4.089204 2.464250 2.800202 1.455278 0.000000 2.528703 4.562751 6.797026 3.341246 1.547736 3.432077 4.860668 3.506776 5.815264 5.606101 0.000000 2.522340 3.372945 5.116532 3.355730 3.367747 1.544973 5.659266 4.637832 5.678220 4.603083 4.605443 0.000000 4.977241 4.278133 4.944871 3.785903 5.300187 6.276827 1.438779 2.507930 2.474204 3.779199 5.617869 6.988073 0.000000 5.656670 3.782350 2.971454 4.265414 6.601231 6.478689 2.487105 3.787857 1.427756 2.547107 7.162216 6.992569 2.831031 0.000000 6.206755 5.121269 5.188380 4.920087 6.653469 7.413204 2.469185 3.781226 2.841434 4.294852 6.978363 8.060572 1.395971 2.445694 0.000000 6.502584 4.929215 4.370085 5.123162 7.225200 7.509072 2.867977 4.294001 2.461569 3.818029 7.667294 8.070639 2.454927 1.400039 1.430466 0.000000 2.115863 3.982216 6.196567 2.665571 1.106735 3.367699 4.004251 2.652655 5.019764 4.932795 2.190555 3.942381 4.753427 6.349305 6.119080 6.818412 0.000000 2.093603 4.398951 6.691063 3.342190 1.106419 2.568543 5.356058 3.951824 6.108896 5.624600 2.181131 3.060390 6.320330 7.518031 7.663553 8.199322 1.770322 0.000000 2.101057 2.370129 4.105713 2.613377 3.382343 1.101935 4.906075 3.995534 4.789014 3.617229 4.062849 2.173298 6.299272 6.099468 7.312134 7.234970 4.194515 3.608208 0.000000 2.101241 3.744295 5.786622 3.332801 2.602924 1.107685 5.751995 4.520888 6.023712 5.079787 3.152989 2.191042 7.011472 7.422551 8.211709 8.400902 3.630691 2.401062 1.789388 0.000000 2.765183 3.441095 5.276312 2.196882 2.642944 4.233981 2.176575 1.092119 3.471610 3.891949 2.992501 5.087121 2.734848 4.660464 4.124774 4.927309 2.134252 3.685464 4.606593 4.739481 0.000000 2.807646 4.783233 6.962689 3.771891 2.197069 3.259459 5.537668 4.220665 6.313320 5.906385 1.105093 4.559479 6.412872 7.673146 7.727931 8.296059 3.110203 2.533854 3.776172 2.692888 3.900568 0.000000 2.813097 4.380610 6.463825 3.165790 2.199382 3.913810 4.215978 3.012300 5.238353 5.225874 1.103889 5.196319 4.848920 6.503471 6.172180 6.905845 2.564006 3.104975 4.324674 3.826518 2.463617 1.785322 0.000000 3.475388 5.581674 7.828888 4.298213 2.196823 4.353726 5.609855 4.278760 6.694675 6.597640 1.106264 5.365966 6.183037 8.007933 7.563439 8.391025 2.522099 2.523383 5.085962 3.973244 3.549249 1.790619 1.792788 0.000000 2.795893 4.105109 5.975791 3.781152 3.167192 2.204877 5.998205 4.873785 6.222981 5.321358 4.514583 1.106015 7.217402 7.554746 8.362466 8.519347 3.601120 2.585245 3.103631 2.571480 5.123997 4.595721 5.246348 5.081467 0.000000 2.800636 2.911563 4.369808 3.178535 3.845621 2.180040 5.216386 4.412571 5.056469 3.959134 5.182554 1.103288 6.555162 6.279702 7.508635 7.396550 4.200790 3.748394 2.493826 3.099556 5.024242 5.279036 5.610166 5.989215 1.792715 0.000000 3.472048 4.137115 5.614078 4.315021 4.296934 2.193718 6.635414 5.655815 6.525947 5.322960 5.388368 1.106609 8.000175 7.795737 9.032431 8.949834 4.970925 3.871284 2.530004 2.522096 6.134385 5.154398 6.027980 6.137722 1.790484 1.793780 0.000000 5.126483 4.915048 5.900097 4.140598 5.138074 6.535132 2.187052 2.734109 3.465685 4.648579 5.312805 7.287689 1.096718 3.927748 2.166631 3.451057 4.476036 6.150624 6.704452 7.153379 2.504020 6.209798 4.533101 5.701615 7.379671 6.974214 8.340001 0.000000 6.275492 4.156040 2.689318 4.919832 7.359901 6.900980 3.487193 4.681785 2.198926 2.813905 7.971692 7.320316 3.928225 1.097451 3.433367 2.151179 7.191796 8.220932 6.394514 7.879965 5.629120 8.391041 7.357177 8.875265 7.979767 6.533349 8.015064 5.024919 0.000000 7.132339 6.191650 6.264101 5.899349 7.437786 8.398394 3.461240 4.667998 3.937628 5.391001 7.671756 9.054564 2.162937 3.434494 1.096224 2.188849 6.824883 8.450736 8.343292 9.156772 4.827952 8.473554 6.827189 8.149941 9.293711 8.522656 10.050555 2.495789 4.329587 0.000000 7.577763 5.906747 5.043433 6.192107 8.319776 8.542320 3.963087 5.389141 3.455370 4.713701 8.749400 9.065334 3.442462 2.171015 2.193780 1.095154 7.902052 9.289354 8.219494 9.449392 6.004984 9.367725 7.965488 9.465516 9.536190 8.343385 9.914532 4.350095 2.477563 2.517601 0.000000 4.651469 2.459468 1.017070 3.845945 6.100075 4.464923 4.528369 4.709327 3.378713 2.064427 6.904801 4.678772 5.813289 3.986991 6.160321 5.384533 6.403616 6.629072 3.675475 5.429285 5.778161 6.939069 6.701366 7.962828 5.635720 3.965726 5.000988 6.710838 3.669953 7.244627 6.055869 0.000000 5.603699 3.256236 1.013894 4.461835 6.936733 5.801114 4.132636 4.835513 2.709788 2.111855 7.660799 6.102455 5.121938 2.680027 5.088255 4.040145 7.026903 7.637883 5.107636 6.792308 5.917921 7.862309 7.243753 8.678429 6.941696 5.308449 6.587238 6.158118 2.052300 6.109359 4.523117 1.758696 0.000000 C13H17N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:11,12,5,6,15,16,13,14,8,7,9,4,10,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:33NN2NC3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s1;;s4s7;s7;s2s3s9;s5;s6;s7;s9;s13;s14s15;s5;s5;s6;s6;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9149561 0.3402742 0.2603801 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= 43165 LenC2= 7807 LenP2D= 25819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.57D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 190 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -668.653124836866 -668.766173854404 -0.113049017538 -668.914041833286 -0.147867978882 -668.926778397382 -0.012736564097 -668.956145025808 -0.029366628426 -668.957619299432 -0.001474273624 -668.957744804875 -0.000125505442 -668.957782191957 -0.000037387083 -668.957784928271 -0.000002736314 -668.957780761805 0.000004166466 -668.957780868434 -0.000000106629 -668.957780947691 -0.000000079257 -668.957781034422 -0.000000086731 -668.957781044119 -0.000000009697 -668.957781044448 -0.000000000329 -668.957781044512 -0.000000000065 -668.957781044564 -0.000000000052 -668.957781045 17 6.655048382908e+02 -3.678319547028e+03 1.282214443919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615123. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.89D-15 1.00D-09 XBig12= 7.40D+02 2.08D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.89D-15 1.00D-09 XBig12= 1.82D+02 2.23D+00. 99 vectors produced by pass 2 Test12= 7.89D-15 1.00D-09 XBig12= 6.61D-01 8.25D-02. 99 vectors produced by pass 3 Test12= 7.89D-15 1.00D-09 XBig12= 1.76D-04 1.57D-03. 56 vectors produced by pass 4 Test12= 7.89D-15 1.00D-09 XBig12= 2.72D-08 1.49D-05. 6 vectors produced by pass 5 Test12= 7.89D-15 1.00D-09 XBig12= 3.08D-12 1.26D-07. 2 vectors produced by pass 6 Test12= 7.89D-15 1.00D-09 XBig12= 1.28D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 460 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.558 -4.935 180.218 2.023 -9.698 88.161 516.776 -10.305 370.236 6.853 -36.963 138.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2039.400S 2017-11-21T16:33:13.000+01:00 -14.00675 -14.00514 -13.97115 -9.97154 -9.95734 -9.92904 -9.91717 -9.90921 -9.90394 -9.90327 -9.89887 -9.89473 -9.89357 -9.88502 -9.87639 -9.87545 -0.88402 -0.85088 -0.79477 -0.76602 -0.69749 -0.68750 -0.67996 -0.66782 -0.62768 -0.58414 -0.56929 -0.56003 -0.53687 -0.52323 -0.48722 -0.47027 -0.44419 -0.44002 -0.43184 -0.40977 -0.40513 -0.38552 -0.38358 -0.37140 -0.36904 -0.36395 -0.35420 -0.34913 -0.33904 -0.32287 -0.31550 -0.31003 -0.30620 -0.30160 -0.29282 -0.29118 -0.28091 -0.23170 -0.21755 -0.20071 -0.18711 -0.14583 -0.05571 -0.02507 0.01382 0.05753 0.06130 0.08702 0.09604 0.10377 0.10826 0.11523 0.11837 0.12256 0.12794 0.14032 0.14486 0.14923 0.15363 0.15831 0.16478 0.17257 0.17682 0.18543 0.19234 0.19570 0.20191 0.21193 0.21752 0.22833 0.23048 0.23950 0.24294 0.24980 0.25445 0.26666 0.27124 0.27949 0.28366 0.28870 0.29233 0.29954 0.30503 0.31774 0.32560 0.33644 0.34976 0.35496 0.36396 0.36918 0.37826 0.38206 0.38630 0.39156 0.39750 0.40431 0.40859 0.41484 0.41943 0.43029 0.43739 0.44263 0.44747 0.45525 0.45543 0.46723 0.48534 0.50882 0.51182 0.53371 0.54737 0.55760 0.56524 0.57529 0.59905 0.60665 0.62060 0.64696 0.67305 0.69799 0.71613 0.73684 0.74719 0.76437 0.77639 0.81416 0.83512 0.84594 0.88036 0.89122 0.90085 0.92839 0.93936 0.95200 0.97707 0.98759 0.99558 1.01045 1.03613 1.04178 1.06292 1.07854 1.09525 1.10090 1.10845 1.12341 1.13344 1.14219 1.16117 1.17759 1.19382 1.19401 1.22286 1.25018 1.28023 1.31013 1.39250 1.43492 1.45435 1.47193 1.53683 1.61568 22.29275 22.50318 22.52780 22.54396 22.56850 22.58288 22.62301 22.63274 22.65608 22.68177 22.72519 22.77767 22.80790 31.48623 31.56776 31.61528 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.144985 -0.119450 -0.645055 0.246834 -0.386929 -0.359062 0.451001 -0.517912 0.173700 -0.019984 -0.667702 -0.670164 -0.427774 -0.347795 -0.238638 -0.279428 0.223619 0.221014 0.248706 0.199438 0.231382 0.217694 0.241816 0.210617 0.204613 0.248852 0.206431 0.227423 0.190854 0.222414 0.223276 0.319888 0.315308 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 N N C C C C C C C C C C C C C -0.144985 -0.119450 -0.009860 0.246834 0.057703 0.089083 0.451001 -0.286530 0.173700 -0.019984 0.002425 -0.010269 -0.200352 -0.156941 -0.016224 -0.056152 0.00000 -3.13016254e-01 2.85450297e-01 -7.76047704e-02 2.66558199e+02 -4.93548011e+00 1.80218057e+02 2.02346896e+00 -9.69774496e+00 8.81605450e+01 -15.0630 -8.9991 -0.0005 0.0006 0.0007 4.8537 43.6871 49.0258 66.1468 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.5843 48.9919 66.1199 82.2374 97.6649 155.3615 180.1554 214.3361 222.7645 240.6914 270.3648 283.6703 299.7250 306.0342 351.2642 366.9185 416.7319 465.4728 486.0243 504.1132 509.5931 524.6480 565.7415 578.6885 615.4177 658.4752 684.8263 726.6450 733.4978 767.6805 781.7132 787.6378 796.4399 823.8664 861.7069 886.0444 920.3090 933.6700 934.5051 979.2849 1008.3456 1025.3226 1073.3831 1076.2906 1087.3668 1095.4770 1102.8835 1142.1844 1172.5190 1178.6874 1216.9295 1227.1402 1266.2191 1289.5737 1304.8211 1341.0051 1358.0005 1367.5359 1376.2938 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