Gaussian 09 GINC-KIMIK2021 CBGUSER 000258974 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 210.16989999999993 0 1 AuxInfo=1/0/N:9,10,17,15,16,13,14,7,8,4,5,12,11,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.2,13.3,15.1/rA:36NNN1CCCCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s2s5;s6;s6;s2;s3s6;s11;s11;s13;s14;s15s16;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9160.inp" -scrdir="/scratch/" chk=000258974.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 000258974 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 4 5 6 7 8 11 12 7 18 19 8 20 21 9 10 12 22 23 24 25 26 27 28 29 30 31 13 14 15 32 16 33 17 34 17 35 36 1.5013 1.5013 1.5014 1.4958 1.4958 1.4252 1.1534 1.542 1.1111 1.1136 1.542 1.1136 1.1112 1.5398 1.5398 1.4936 1.1143 1.1132 1.1132 1.1144 1.0965 1.0965 1.099 1.0965 1.0965 1.099 1.4148 1.4148 1.3934 1.0879 1.3935 1.0879 1.3982 1.09 1.3982 1.09 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 4 4 5 7 7 8 1 1 1 7 7 18 1 1 1 8 8 20 1 1 1 9 9 10 2 2 2 4 4 22 2 2 2 5 5 24 6 6 6 26 26 27 6 6 6 29 29 30 2 2 13 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 6 6 8 11 11 7 18 19 18 19 19 8 20 21 20 21 21 9 10 12 10 12 12 4 22 23 22 23 23 5 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 108.493 113.5128 113.5143 110.3401 117.4282 117.431 109.0463 109.3738 112.4746 108.7284 109.7976 107.3447 109.0463 112.4741 109.3736 109.7985 108.7288 107.3442 109.7767 109.7793 111.8903 109.3877 107.9746 107.9743 109.4591 109.3624 111.5408 108.9276 109.9832 107.5123 109.459 111.5424 109.3614 109.9846 108.9276 107.5103 112.6674 111.325 110.4163 107.1672 107.4284 107.6046 112.6676 111.3247 110.4164 107.1669 107.4284 107.6048 120.5076 120.5117 118.7236 120.1761 120.3727 119.4427 120.1776 120.3736 119.4403 120.8535 119.4156 119.7309 120.8522 119.414 119.7337 119.2148 120.3907 120.3943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 3 3 12 12 6 6 13 13 -1 -2 179.971 estimate D2E/DX2|estimate D2E/DX2 180.0024 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 1 1 1 10 10 10 12 12 12 1 1 1 9 9 9 12 12 12 2 2 14 14 2 2 13 13 11 11 32 32 11 11 33 33 13 13 34 34 14 14 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 18 19 7 18 19 8 20 21 8 20 21 9 10 12 9 10 12 4 22 23 4 22 23 5 24 25 5 24 25 13 14 13 14 2 22 23 2 22 23 2 22 23 2 24 25 2 24 25 2 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36 -62.0678 179.151 59.9773 170.7528 51.9717 -67.2021 62.0688 -59.977 -179.1497 -170.7527 67.2014 -51.9713 -57.6108 -177.8881 62.2499 177.8798 57.6025 -62.2596 -58.7245 -177.9869 63.2221 163.0367 43.7743 -75.0167 58.7254 -63.224 177.9871 -163.0371 75.0136 -43.7753 -25.3076 160.5908 -160.5905 25.3079 60.2991 179.8295 -62.5776 179.4827 -60.987 56.606 -63.3491 56.1812 173.7742 -60.3008 62.5788 -179.8299 63.3473 -173.7731 -56.1818 -179.4843 -56.6047 60.9867 67.0023 -172.572 -53.1166 -172.4829 -52.0572 67.3982 -55.2183 65.2073 -175.3372 -66.9907 172.5841 53.1284 172.4961 52.0709 -67.3848 55.2314 -65.1939 175.3505 -173.8263 5.1088 0.3794 179.3145 173.8256 -5.1076 -0.3798 -179.313 -0.3767 179.6949 -179.3216 0.75 0.3775 -179.6946 179.3207 -0.7515 0.3628 -179.8101 -179.7091 0.1181 -0.3632 179.8097 179.7092 -0.1179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8865 LenP2D= 29025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.02D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00288 0.00444 0.00463 0.00554 0.00628 0.00834 0.01347 0.01705 0.01757 0.01890 0.02013 0.02037 0.02106 0.02111 0.02132 0.02145 0.02149 0.02539 0.04093 0.04375 0.04584 0.05020 0.05261 0.05308 0.05342 0.05409 0.05597 0.05705 0.05745 0.05792 0.05985 0.06043 0.07873 0.08454 0.08726 0.08876 0.09066 0.09090 0.09193 0.09235 0.10127 0.12519 0.14937 0.14966 0.15989 0.15999 0.16000 0.16000 0.16000 0.16005 0.16022 0.16025 0.16095 0.16108 0.17155 0.17534 0.20861 0.21133 0.21876 0.21996 0.22301 0.24250 0.25191 0.26363 0.27475 0.27922 0.28525 0.29107 0.29513 0.30946 0.31654 0.32054 0.32151 0.32229 0.32244 0.32260 0.32333 0.32485 0.32609 0.32898 0.33720 0.33822 0.33839 0.33986 0.34068 0.34078 0.34815 0.34825 0.35057 0.35305 0.35369 0.35649 0.37933 0.40134 0.41186 0.44306 0.45373 0.46122 0.47496 0.48219 1.16537 RFO step: Lambda=-7.99898827D-07. 1 2 3 0.00224176 0.00000292 0.00000000 0.00000102 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.81369 2.81346 2.83887 2.78988 2.79008 2.68125 2.25779 2.90663 2.08155 2.11025 2.90656 2.11024 2.08141 2.93792 2.93856 2.84892 2.08257 2.10567 2.10563 2.08233 2.08167 2.08409 2.08606 2.08177 2.08399 2.08619 2.70446 2.70456 2.66388 2.06549 2.66374 2.06548 2.67019 2.07203 2.67026 2.07205 2.06868 1.87878 2.00623 2.00536 1.97692 2.08628 2.08611 1.93351 1.91808 1.93862 1.87525 1.90670 1.89006 1.93305 1.93850 1.91836 1.90739 1.87464 1.89029 1.92631 1.92624 1.93090 1.89063 1.89433 1.89445 1.95914 1.91461 1.93289 1.86613 1.90435 1.88410 1.96010 1.93307 1.91410 1.90403 1.86624 1.88361 1.96833 1.91511 1.89542 1.87542 1.90541 1.90332 1.96937 1.91470 1.89517 1.87536 1.90504 1.90334 2.12096 2.12064 2.04133 2.11536 2.10983 2.05800 2.11535 2.10988 2.05795 2.11557 2.07364 2.09396 2.11560 2.07364 2.09393 2.06279 2.11019 2.11016 3.07222 3.15621 -1.06851 -3.13809 1.05393 2.95553 0.88595 -1.20522 1.06761 -1.05531 3.13631 -2.95594 1.20433 -0.88723 -0.99800 -3.08729 1.09890 3.09008 1.00080 -1.09620 -0.84732 -2.91934 1.28591 2.82940 0.75738 -1.32056 0.84723 -1.28640 2.91966 -2.82943 1.32013 -0.75700 -0.29091 2.87589 -2.86399 0.30281 0.96918 3.06953 -1.18017 3.06453 -1.11831 0.91518 -1.17191 0.92843 2.96192 -0.96823 1.18178 -3.06859 1.17287 -2.96031 -0.92749 -3.06327 -0.91326 1.11955 1.19664 -2.99659 -0.91763 -2.97588 -0.88592 1.19304 -0.92211 1.16784 -3.03638 -1.20818 2.98472 0.90612 2.96429 0.87400 -1.20460 0.91060 -1.17969 3.02490 -3.08940 0.05353 0.02808 -3.11218 3.08964 -0.05164 -0.02784 3.11406 -0.01116 3.13638 3.12914 -0.00651 0.01068 -3.13601 -3.13122 0.00527 -0.00708 -3.13871 3.12850 -0.00313 0.00732 3.13895 -3.12912 0.00251 -0.00005 -0.00010 -0.00019 0.00007 0.00011 0.00027 0.00015 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00006 0.00006 0.00001 -0.00006 -0.00004 0.00005 0.00005 -0.00006 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00005 -0.00004 -0.00005 -0.00005 -0.00009 -0.00001 -0.00009 -0.00001 -0.00002 0.00007 0.00002 -0.00013 -0.00009 -0.00001 0.00010 -0.00002 -0.00003 0.00001 0.00004 0.00000 0.00000 -0.00004 0.00001 -0.00005 0.00003 0.00007 -0.00001 0.00000 -0.00015 0.00002 0.00016 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00010 -0.00008 0.00004 0.00000 -0.00004 0.00003 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00010 -0.00002 -0.00004 -0.00006 -0.00004 0.00006 0.00004 0.00005 0.00002 0.00001 0.00004 0.00001 0.00000 0.00003 0.00003 -0.00007 0.00001 0.00002 -0.00008 0.00001 0.00001 0.00004 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 -0.00006 -0.00006 -0.00006 0.00001 0.00002 0.00002 0.00005 0.00003 0.00002 0.00004 0.00003 0.00002 -0.00002 -0.00003 -0.00004 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00024 -0.00018 -0.00008 -0.00007 -0.00013 -0.00006 0.00008 0.00002 0.00003 0.00009 0.00002 0.00007 0.00016 0.00011 0.00009 0.00002 0.00002 0.00003 0.00002 -0.00006 -0.00008 -0.00006 -0.00003 -0.00007 -0.00006 -0.00001 0.00000 -0.00004 -0.00007 -0.00004 -0.00008 -0.00011 -0.00003 -0.00011 -0.00003 -0.00006 0.00005 0.00019 -0.00013 0.00026 0.00037 0.00040 -0.00002 -0.00009 0.00010 -0.00004 0.00000 0.00005 0.00001 0.00008 -0.00016 0.00000 0.00004 0.00002 0.00012 -0.00023 -0.00006 0.00021 0.00001 -0.00003 0.00021 -0.00006 0.00006 -0.00019 0.00002 -0.00007 0.00018 0.00010 -0.00007 0.00004 -0.00021 -0.00006 -0.00008 0.00002 -0.00010 0.00000 0.00012 0.00004 -0.00013 0.00009 -0.00014 0.00005 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0.00000 -0.00034 -0.00022 -0.00048 0.00009 -0.00059 -0.00021 -0.00023 -0.00021 -0.00001 0.00028 0.00016 0.00004 -0.00022 -0.00006 -0.00033 0.00018 0.00041 0.00003 -0.00016 -0.00047 -0.00027 0.00054 0.00025 0.00015 0.00031 -0.00023 0.00009 -0.00034 0.00008 0.00006 0.00032 0.00007 -0.00012 0.00005 -0.00038 0.00004 0.00006 0.00010 -0.00003 -0.00001 -0.00013 0.00000 0.00001 0.00009 -0.00004 0.00006 -0.00014 0.00003 -0.00008 0.00024 -0.00016 0.00010 -0.00003 -0.00007 0.00008 0.00005 -0.00013 -0.00001 0.00005 -0.00003 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00001 -0.00123 -0.00043 -0.00112 -0.00119 -0.00109 0.00000 -0.00007 0.00003 0.00107 0.00103 0.00124 0.00009 0.00005 0.00026 -0.00173 -0.00200 -0.00170 -0.00060 -0.00087 -0.00057 0.00145 0.00184 0.00185 0.00281 0.00320 0.00321 -0.00150 -0.00184 -0.00186 -0.00299 -0.00333 -0.00335 -0.00003 0.00044 0.00133 0.00180 -0.00006 -0.00038 -0.00045 -0.00028 -0.00060 -0.00067 0.00000 -0.00032 -0.00039 0.00016 0.00050 0.00037 0.00007 0.00041 0.00028 0.00043 0.00078 0.00064 -0.00138 -0.00128 -0.00124 -0.00172 -0.00161 -0.00157 -0.00110 -0.00100 -0.00096 0.00219 0.00205 0.00199 0.00233 0.00219 0.00213 0.00166 0.00152 0.00146 0.00059 0.00067 0.00015 0.00024 -0.00060 -0.00049 -0.00015 -0.00005 -0.00004 -0.00003 -0.00012 -0.00011 0.00004 0.00007 -0.00006 -0.00004 -0.00008 -0.00016 -0.00009 -0.00018 0.00008 0.00016 0.00005 0.00014 2.81359 2.81333 2.83859 2.79014 2.79044 2.68180 2.25789 2.90655 2.08158 2.11027 2.90650 2.11024 2.08148 2.93791 2.93851 2.84869 2.08248 2.10578 2.10573 2.08218 2.08170 2.08411 2.08606 2.08183 2.08401 2.08618 2.70443 2.70456 2.66381 2.06546 2.66366 2.06543 2.67009 2.07203 2.67018 2.07205 2.06868 1.87844 2.00601 2.00488 1.97701 2.08569 2.08589 1.93329 1.91786 1.93861 1.87553 1.90686 1.89009 1.93284 1.93844 1.91803 1.90758 1.87504 1.89032 1.92616 1.92577 1.93062 1.89116 1.89458 1.89460 1.95945 1.91438 1.93298 1.86579 1.90443 1.88416 1.96042 1.93314 1.91398 1.90408 1.86586 1.88366 1.96839 1.91521 1.89540 1.87541 1.90528 1.90332 1.96938 1.91479 1.89513 1.87542 1.90490 1.90337 2.12087 2.12087 2.04117 2.11546 2.10979 2.05793 2.11543 2.10993 2.05782 2.11556 2.07369 2.09393 2.11560 2.07368 2.09389 2.06277 2.11020 2.11017 3.07099 3.15578 -1.06964 -3.13928 1.05284 2.95553 0.88588 -1.20518 1.06868 -1.05428 3.13755 -2.95585 1.20437 -0.88698 -0.99973 -3.08928 1.09720 3.08948 0.99993 -1.09677 -0.84586 -2.91750 1.28776 2.83221 0.76057 -1.31736 0.84572 -1.28824 2.91780 -2.83242 1.31680 -0.76034 -0.29094 2.87633 -2.86266 0.30461 0.96912 3.06914 -1.18062 3.06425 -1.11891 0.91451 -1.17191 0.92811 2.96153 -0.96807 1.18228 -3.06822 1.17294 -2.95989 -0.92721 -3.06284 -0.91249 1.12020 1.19526 -2.99787 -0.91887 -2.97759 -0.88753 1.19147 -0.92322 1.16684 -3.03734 -1.20599 2.98677 0.90811 2.96662 0.87619 -1.20246 0.91226 -1.17817 3.02636 -3.08881 0.05420 0.02823 -3.11194 3.08904 -0.05213 -0.02800 3.11401 -0.01120 3.13635 3.12901 -0.00662 0.01073 -3.13594 -3.13128 0.00524 -0.00716 -3.13887 3.12841 -0.00331 0.00739 3.13911 -3.12907 0.00265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000046 0.008726 0.002242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.117891e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 4 5 6 7 8 11 12 7 18 19 8 20 21 9 10 12 22 23 24 25 26 27 28 29 30 31 13 14 15 32 16 33 17 34 17 35 36 1.4889 1.4888 1.5023 1.4763 1.4764 1.4189 1.1948 1.5381 1.1015 1.1167 1.5381 1.1167 1.1014 1.5547 1.555 1.5076 1.1021 1.1143 1.1143 1.1019 1.1016 1.1029 1.1039 1.1016 1.1028 1.104 1.4311 1.4312 1.4097 1.093 1.4096 1.093 1.413 1.0965 1.413 1.0965 1.0947 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A59 A60 A61 A62 A63 A64 A65 A66 4 4 5 7 7 8 1 1 1 7 7 18 1 1 1 8 8 20 1 1 1 9 9 10 2 2 2 4 4 22 2 2 2 5 5 24 6 6 6 26 26 27 6 6 6 29 29 30 2 2 13 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 6 6 8 11 11 7 18 19 18 19 19 8 20 21 20 21 21 9 10 12 10 12 12 4 22 23 22 23 23 5 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 107.6464 114.9485 114.8987 113.2691 119.5352 119.5252 110.7822 109.8978 111.0748 107.4441 109.246 108.2922 110.7558 111.0679 109.9138 109.2856 107.4087 108.3056 110.3697 110.3656 110.6323 108.3249 108.5371 108.5439 112.2505 109.6991 110.7463 106.9212 109.1111 107.9511 112.3057 110.7565 109.6697 109.0931 106.9277 107.9232 112.7767 109.7279 108.5997 107.4535 109.1718 109.0522 112.8365 109.7043 108.5854 107.4505 109.1506 109.0534 121.5218 121.5036 116.9597 121.201 120.8843 117.9147 121.2007 120.8873 117.912 121.2132 118.8108 119.9752 121.215 118.8107 119.9736 118.1891 120.9051 120.9032 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 3 12 6 13 -1 176.0255 -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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 1 1 1 10 10 10 12 12 12 1 1 1 9 9 9 12 12 12 2 2 14 14 2 2 13 13 11 11 32 32 11 11 33 33 13 13 34 34 14 14 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 18 19 7 18 19 8 20 21 8 20 21 9 10 12 9 10 12 4 22 23 4 22 23 5 24 25 5 24 25 13 14 13 14 2 22 23 2 22 23 2 22 23 2 24 25 2 24 25 2 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 -61.2212 -179.7995 60.3856 169.3394 50.7611 -69.0539 61.1693 -60.4648 179.6976 -169.363 69.0028 -50.8348 -57.1812 -176.8885 62.9623 177.0488 57.3415 -62.8077 -48.5476 -167.2657 73.6771 162.1125 43.3944 -75.6628 48.5424 -73.7054 167.2841 -162.1143 75.6378 -43.3727 -16.668 164.7765 -164.0946 17.3499 55.5298 175.8709 -67.6189 175.5847 -64.0742 52.436 -67.1457 53.1954 169.7056 -55.4756 67.7109 -175.8174 67.2005 -169.6131 -53.1414 -175.5126 -52.3261 64.1455 68.5624 -171.6919 -52.5762 -170.5052 -50.7594 68.3563 -52.8332 66.9126 -173.9717 -69.2237 171.0116 51.9168 169.8413 50.0766 -69.0182 52.1737 -67.5911 173.3141 -177.0095 3.067 1.6088 -178.3147 177.0232 -2.9588 -1.5954 178.4227 -0.6393 179.7013 179.2864 -0.3731 0.612 -179.6802 -179.4055 0.3022 -0.4057 -179.835 179.2498 -0.1795 0.4192 179.8485 -179.2852 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 0 210.16989999999993 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210.16989999999993 AuxInfo=1/0/N:9,10,17,15,16,13,14,7,8,4,5,12,11,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.2,13.3,15.1/rA:36NNN1CCCCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s2s5;s6;s6;s2;s3s6;s11;s11;s13;s14;s15s16;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.923144 0.000000 3.488707 5.487564 0.000000 1.488938 2.503019 3.772963 0.000000 1.488817 2.503880 3.769330 2.403643 0.000000 1.502263 4.389375 2.700691 2.522042 2.521240 0.000000 2.491575 1.476338 5.181815 1.538124 2.880393 3.859172 0.000000 2.491047 1.476445 5.178575 2.879259 1.538083 3.858390 2.466104 0.000000 2.509924 5.243805 3.536957 2.991748 3.874167 1.554680 4.315941 4.984247 0.000000 2.510144 5.244276 3.536786 3.874890 2.992384 1.555021 4.984609 4.315988 2.520974 0.000000 4.331588 1.418854 6.792343 3.808290 3.808871 5.806527 2.501585 2.501550 6.612477 6.612691 0.000000 2.475012 4.891900 1.194773 3.027405 3.024917 1.507583 4.483546 4.481394 2.485985 2.486369 6.276029 0.000000 5.222043 2.486878 7.594342 4.361804 4.989429 6.667321 2.918227 3.812163 7.234165 7.647599 1.431138 7.116236 0.000000 5.222590 2.486704 7.587130 4.988016 4.361167 6.666978 3.813374 2.919579 7.648699 7.235551 1.431191 7.111964 2.440010 0.000000 6.598542 3.775994 8.907915 5.769049 6.254229 8.056103 4.324702 4.968134 8.639864 8.986703 2.474983 8.479705 1.409667 2.811339 0.000000 6.598891 3.775821 8.901822 6.252976 5.768598 8.055750 4.968953 4.325555 8.987582 8.640885 2.474959 8.476121 2.811319 1.409590 2.424792 0.000000 7.211891 4.301482 9.514345 6.603645 6.604090 8.689902 5.198390 5.198382 9.449067 9.449107 2.883382 9.104896 2.459310 2.459297 1.413004 1.413041 0.000000 2.132284 3.424420 4.088623 1.101508 3.374098 2.716747 2.143580 3.876582 2.561265 4.150927 4.619880 3.308750 4.936440 5.890223 6.328850 7.093327 7.303005 0.000000 2.158635 2.817265 3.199431 1.116695 2.668640 2.880553 2.178341 3.281394 3.502239 4.294280 4.033338 2.794416 4.557685 5.166421 5.914494 6.392473 6.730917 1.797904 0.000000 2.158438 2.819303 3.194210 2.669164 1.116689 2.879084 3.283645 2.178815 4.292035 3.503000 4.035234 2.790758 5.172467 4.554577 6.397704 5.912514 6.732721 3.684730 2.444639 0.000000 2.132327 3.424621 4.084383 3.374178 1.101437 2.716440 3.877033 2.143027 4.151158 2.562440 4.619621 3.306269 5.889733 4.936068 7.092839 6.328319 7.302483 4.231729 3.684847 1.797995 0.000000 3.417001 2.119186 5.612395 2.137071 3.829627 4.646891 1.102051 3.401725 4.937375 5.913667 2.688407 5.070467 2.579737 4.110630 3.932138 5.063562 5.015534 2.457481 2.418821 4.016013 4.879934 0.000000 2.800203 2.141640 5.901885 2.174783 3.386648 4.125378 1.114271 2.855647 4.349192 5.096455 2.929172 5.047387 3.224885 4.156976 4.543513 5.242118 5.424537 2.418822 3.092230 4.052364 4.208130 1.792500 0.000000 2.800122 2.141845 5.898935 3.386294 2.174498 4.124970 2.856033 1.114250 5.097625 4.348335 2.929065 5.045555 4.152006 3.230756 5.238273 4.547436 5.424309 4.208833 4.050986 3.092270 2.417198 3.871542 2.803712 0.000000 3.416502 2.118812 5.607635 3.828266 2.137029 4.646083 3.401370 1.101922 5.913112 4.938175 2.687660 5.067560 4.110442 2.577827 5.063340 3.930699 5.014828 4.879116 4.013281 2.419108 2.457419 4.199396 3.870854 1.792062 0.000000 2.870474 5.239446 3.546513 2.778579 4.272850 2.226324 4.129054 5.278077 1.101571 3.502757 6.551885 2.715561 6.989852 7.717343 8.388902 9.000279 9.318764 2.068861 3.137476 4.533751 4.778781 4.518859 4.261897 5.518721 6.231318 0.000000 3.457770 6.285374 3.690395 4.041320 4.689494 2.188798 5.407967 5.920475 1.102851 2.674763 7.671628 2.783350 8.325287 8.664487 9.732393 10.022211 10.523716 3.609914 4.422663 5.030570 4.796168 6.014334 5.444868 6.020973 6.787005 1.777215 0.000000 2.681504 5.222161 4.553894 3.213254 4.083875 2.174946 4.243034 4.951983 1.103894 2.806008 6.519871 3.435893 7.103654 7.547345 8.480929 8.853472 9.289738 2.715449 3.999281 4.738183 4.308185 4.933598 3.993426 4.833497 5.953466 1.797422 1.797129 0.000000 2.876927 5.248647 3.540468 4.279147 2.787146 2.227409 5.286211 4.138310 3.502331 1.101625 6.561136 2.712080 7.726003 6.999452 9.009235 8.398391 9.328100 4.783003 4.540144 3.144017 2.078933 6.239227 5.525661 4.270508 4.528688 4.384948 3.669258 3.850317 0.000000 3.456969 6.285740 3.697909 4.689196 4.043825 2.188756 5.919051 5.408554 2.669209 1.102798 7.671711 2.789218 8.662727 8.327089 10.020754 9.733802 10.523671 4.793000 5.034270 4.427503 3.613717 6.785927 6.016152 5.442841 6.017173 3.668651 2.349631 3.065042 1.777182 0.000000 2.676521 5.214350 4.552804 4.079908 3.205772 2.175108 4.945857 4.234146 2.811822 1.103962 6.511345 3.435596 7.536042 7.097784 8.842374 8.474197 9.280601 4.305966 4.735399 3.992676 2.707568 5.947965 4.826394 3.983736 4.924996 3.852781 3.082305 2.646361 1.797285 1.797155 0.000000 5.067513 2.748031 7.367307 3.982429 5.136494 6.432282 2.593969 4.185835 6.791232 7.560150 2.201978 6.880137 1.093011 3.445932 2.150462 3.903511 3.430611 4.348430 4.199170 5.324263 6.117645 1.925977 2.867036 4.526515 4.699300 6.415272 7.883448 6.662672 7.776349 8.510652 7.473721 0.000000 5.068639 2.747734 7.353352 5.134384 3.980557 6.431674 4.187961 2.596892 7.562434 6.793948 2.202053 6.871856 3.445956 1.093006 3.903542 2.150360 3.430585 6.118258 5.314776 4.190684 4.348149 4.699112 4.535138 2.879908 1.922277 7.768484 8.514045 7.487215 6.424998 7.886988 6.660206 4.376974 0.000000 7.346944 4.647584 9.588141 6.376712 7.148462 8.770815 4.946335 5.930392 9.216178 9.791839 3.457341 9.180963 2.163142 3.907672 1.096473 3.424477 2.178759 6.797725 6.506812 7.278222 8.035436 4.364725 5.106032 6.183682 6.104933 8.864985 10.312264 9.041322 9.888882 10.795316 9.647036 2.449792 4.999946 0.000000 7.347567 4.647359 9.577884 7.146802 6.375680 8.770277 5.931671 4.947753 9.793432 9.217900 3.457338 9.174984 3.907665 2.163081 3.424474 1.096484 2.178785 8.035999 7.270995 6.502298 6.797188 6.104907 6.189572 5.112599 4.362926 9.880255 10.797815 9.659609 8.874500 10.314717 9.036346 4.999925 2.449669 4.340482 0.000000 8.306055 5.396078 10.569588 7.681904 7.682319 9.784600 6.266031 6.266022 10.532810 10.532807 3.978079 10.186549 3.452793 3.452753 2.187211 2.187224 1.094699 8.356717 7.789579 7.791354 8.356136 6.026273 6.457663 6.457412 6.025580 10.385876 11.610709 10.357988 10.395214 11.610634 10.348716 4.330305 4.330233 2.523110 2.523095 0.000000 1.3249050 0.2000809 0.1925205 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8841 LenP2D= 28917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.52D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -707.835660990913 -707.906879279294 -0.071218288381 -708.041172186036 -0.134292906742 -707.437347719221 0.603824466815 -708.050640709127 -0.613292989906 -708.122328684881 -0.071687975754 -708.122840993942 -0.000512309061 -708.122907955375 -0.000066961433 -708.122919687646 -0.000011732271 -708.123035121333 -0.000115433687 -708.123035249220 -0.000000127887 -708.123035247574 0.000000001646 -708.123035406377 -0.000000158803 -708.123035419735 -0.000000013359 -708.123035420736 -0.000000001001 -708.123035420821 -0.000000000085 -708.123035420839 -0.000000000019 -708.123035421 17 7.048302281823e+02 -3.983616514478e+03 1.401199183356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87378445e-01 8.47080283e-01 1.19360510e+00 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001085208 -0.005693158 -0.008095737 -0.002770620 0.010347944 0.014538423 -0.020956749 -0.051901606 -0.074153143 0.000589005 0.008152351 0.005528772 0.000300666 0.002504603 0.009569187 0.002530553 0.002118255 0.002973076 0.000919447 -0.005869950 -0.010909080 0.000765551 -0.008309854 -0.009166844 -0.002428260 0.007902315 -0.000265889 -0.002709398 -0.002882782 0.007347659 -0.014898521 -0.002940422 -0.004672195 0.019551519 0.048131792 0.068791285 -0.003644173 0.003247691 -0.001214198 -0.003766877 -0.002106484 0.002600076 0.005706315 0.007108447 -0.004720523 0.005360974 -0.006965015 0.005265695 0.010685560 -0.000931726 -0.000978753 0.004003601 -0.004418343 0.002689529 0.000583752 -0.002496430 0.000664130 0.000719180 0.001410357 -0.002116070 0.004202678 0.003877055 -0.003142995 -0.007238622 -0.004400105 0.005159769 -0.000339206 -0.001272931 0.000937496 -0.000256711 0.001282568 -0.000867206 -0.006985283 0.006620151 -0.002596245 -0.000374455 0.000389710 -0.003887972 -0.004414453 -0.002647797 -0.000461077 0.002680093 -0.000452260 0.004171881 -0.000460091 -0.003774906 -0.000884988 -0.004308810 0.000615623 -0.002760286 0.002800190 0.003972829 0.001061189 0.001406172 0.002538974 -0.001656953 0.001302633 -0.002490731 0.001839839 0.001951660 0.003053566 -0.002304844 0.001820919 -0.003260213 0.002150620 0.006586552 -0.000459518 -0.000433627 0.074153143 0.013023318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -708.132396578297 -708.132478011514 -0.000081433216 -708.132477844765 0.000000166749 -708.132601025384 -0.000123180619 -708.132598875562 0.000002149822 -708.132601486346 -0.000002610783 -708.132601420314 0.000000066032 -708.132601520612 -0.000000100298 -708.132601521110 -0.000000000499 -708.132601521210 -0.000000000100 -708.132601521241 -0.000000000031 -708.132601521 11 7.043993077315e+02 -3.968356971683e+03 1.393776737645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.018090 -14.017268 -14.015562 -9.992968 -9.944568 -9.942458 -9.936488 -9.936467 -9.933648 -9.933613 -9.909802 -9.909789 -9.897945 -9.897944 -9.894162 -9.894139 -9.888933 -0.884464 -0.856203 -0.831634 -0.762041 -0.740531 -0.711972 -0.675154 -0.666732 -0.646332 -0.624799 -0.595814 -0.578994 -0.544517 -0.532341 -0.514546 -0.492600 -0.463828 -0.441440 -0.434078 -0.433429 -0.426082 -0.416093 -0.390726 -0.388243 -0.385466 -0.380404 -0.370941 -0.364540 -0.360670 -0.350905 -0.347538 -0.337687 -0.326099 -0.322988 -0.317978 -0.312441 -0.307576 -0.302727 -0.292341 -0.289415 -0.284453 -0.248368 -0.216910 -0.195789 -0.163910 -0.029325 -0.021888 -0.015891 -0.013368 0.048357 0.066603 0.075712 0.083791 0.089350 0.096489 0.104188 0.110702 0.114266 0.115732 0.118586 0.122170 0.129220 0.134748 0.140768 0.145585 0.145771 0.149890 0.161279 0.161787 0.169841 0.177272 0.179800 0.186161 0.194896 0.201193 0.203400 0.213817 0.214370 0.225532 0.238817 0.239776 0.241101 0.261776 0.262981 0.273244 0.276157 0.286384 0.298277 0.308192 0.315148 0.317970 0.318149 0.327654 0.335512 0.340763 0.341356 0.353759 0.366252 0.370201 0.373166 0.376619 0.377766 0.388898 0.394680 0.403689 0.407556 0.413321 0.421924 0.433229 0.437654 0.444783 0.449909 0.456664 0.468307 0.478397 0.488483 0.491908 0.500819 0.513930 0.543184 0.544125 0.583443 0.595766 0.619912 0.629981 0.633353 0.657424 0.659807 0.660194 0.671702 0.694934 0.721630 0.761292 0.793092 0.801573 0.817980 0.852360 0.872350 0.873059 0.909154 0.922631 0.932711 0.941332 0.959477 0.973959 0.982155 1.007628 1.012143 1.029539 1.038948 1.047931 1.060371 1.071955 1.074581 1.076537 1.083051 1.129967 1.148588 1.151223 1.165077 1.169135 1.211460 1.227487 1.258267 1.271115 1.283675 1.313259 1.324302 1.361968 1.367485 1.488566 1.535094 1.555086 1.569384 22.304488 22.449768 22.536578 22.560027 22.564181 22.573345 22.583318 22.622361 22.628274 22.632951 22.646537 22.682142 22.693860 22.783393 31.492266 31.528668 31.564090 22.047290 22.048963 22.047691 15.961156 15.948336 15.957474 15.957159 15.957513 15.956450 15.956760 15.955036 15.956512 15.955982 15.955886 15.954064 15.955781 15.956121 1.676777 1.830029 2.201698 1.498717 1.537736 1.441279 1.639566 1.577244 1.354693 1.609002 1.480299 1.539766 1.515717 1.492510 1.318504 1.181246 1.211235 1.059943 1.359654 1.194370 1.119659 1.257909 1.160383 1.212561 1.138931 1.336337 1.148973 1.221304 1.120827 1.288485 1.305569 1.243636 1.173056 1.317039 1.203525 1.350762 1.402249 1.812899 1.565907 1.465428 1.471752 1.260389 1.127647 1.721254 1.525016 1.348876 1.833850 1.513660 1.788440 1.276888 1.237584 1.623991 1.260259 1.182063 1.265463 1.401635 1.213358 1.411427 1.311859 1.344262 1.489149 1.319126 1.302690 1.220629 1.409080 1.262744 1.229808 1.207703 1.225987 1.194123 1.498687 1.077487 1.537639 1.405883 1.659076 1.156601 1.265148 1.515045 1.750336 1.350752 1.409281 1.548496 1.591005 1.550038 1.336966 1.607508 1.594455 1.289027 1.418095 1.479665 1.642498 1.768228 1.499393 1.207079 1.546883 1.925126 1.426655 2.246434 1.757009 2.042996 1.745195 2.362169 1.681533 1.882503 1.874006 1.743041 2.271099 1.718069 1.802854 1.547179 2.448157 1.631511 2.177041 1.806406 2.083167 1.803347 1.919346 2.016272 1.888093 2.080542 2.013948 2.187910 1.998733 2.075477 2.094898 3.533551 1.977506 2.004228 1.872963 1.950102 2.441858 2.920804 2.241372 2.055887 3.824565 2.704107 2.663809 2.488058 2.919763 2.968901 3.009889 3.151155 3.035230 2.940878 2.909993 2.841329 3.103951 2.944355 2.729734 2.990142 2.956394 2.578310 2.698744 2.675213 2.799723 2.840944 2.572528 2.728228 2.761709 2.656905 2.678275 2.780039 2.605814 2.995968 3.127285 2.668051 2.669637 2.860483 3.883895 2.711964 2.922683 3.975842 2.990771 4.181143 57.410123 57.414803 57.408727 57.412235 57.406704 57.408696 57.402645 57.400995 57.374797 57.384476 57.390392 57.392240 57.396720 57.380926 80.060042 80.071512 80.070116 7.043993077315D+02 PT2682.800S 2018-02-21T15:52:42.000+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 34 35 36 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.116241 -0.168938 0.025147 -0.372157 -0.371957 0.332140 -0.392564 -0.392708 -0.748456 -0.748582 0.504634 -0.247466 -0.375893 -0.375888 -0.248297 -0.248258 -0.267845 0.207235 0.222329 0.222270 0.207169 0.201281 0.217717 0.217747 0.201314 0.231514 0.233476 0.241597 0.231513 0.233508 0.241617 0.212308 0.212317 0.223999 0.223998 0.230421 0.00000 -9.94246 -9.93649 -9.93647 -9.93365 -9.93361 -9.90980 -9.90979 -9.89794 -9.89794 -9.89416 -9.89414 -9.88893 -0.88446 -0.85620 -0.83163 -0.76204 -0.74053 -0.71197 -0.67515 -0.66673 -0.64633 -0.62480 -0.59581 -0.57899 -0.54452 -0.53234 -0.51455 -0.49260 -0.46383 -0.44144 -0.43408 -0.43343 -0.42608 -0.41609 -0.39073 -0.38824 -0.38547 -0.38040 -0.37094 -0.36454 -0.36067 -0.35090 -0.34754 -0.33769 -0.32610 -0.32299 -0.31798 -0.31244 -0.30758 -0.30273 -0.29234 -0.28942 -0.28445 -0.24837 -0.21691 -0.19579 -0.16391 -0.02932 -0.02189 -0.01589 -0.01337 0.04836 0.06660 0.07571 0.08379 0.08935 0.09649 0.10419 0.11070 0.11427 0.11573 0.11859 0.12217 0.12922 0.13475 0.14077 0.14559 0.14577 0.14989 0.16128 0.16179 0.16984 0.17727 0.17980 0.18616 0.19490 0.20119 0.20340 0.21382 0.21437 0.22553 0.23882 0.23978 0.24110 0.26178 0.26298 0.27324 0.27616 0.28638 0.29828 0.30819 0.31515 0.31797 0.31815 0.32765 0.33551 0.34076 0.34136 0.35376 0.36625 0.37020 0.37317 0.37662 0.37777 0.38890 0.39468 0.40369 0.40756 0.41332 0.42192 0.43323 0.43765 0.44478 0.44991 0.45666 0.46831 0.47840 0.48848 0.49191 0.50082 0.51393 0.54318 0.54412 0.58344 0.59577 0.61991 0.62998 0.63335 0.65742 0.65981 0.66019 0.67170 0.69493 0.72163 0.76129 0.79309 0.80157 0.81798 0.85236 0.87235 0.87306 0.90915 0.92263 0.93271 0.94133 0.95948 0.97396 0.98215 1.00763 1.01214 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33.4495 54.4187 25.4899 5.7022 6.6963 5.1065 -6379.1784 -707.6824 -637.8816 -124.8266 -270.5227 48.8069 45.0773 -49.6370 50.5787 -1227.8129 -1335.1797 -217.9773 -127.6346 -17.8109 -8.6371 0 -708.1326015 7.437E-9 4.545E-5 -1.8900971,4.3034998,-2.4134028,-6.6448165,-9.6862059,-8.527273 C01 [X(C14H19N3)] -0.3199612 0.8526233 1.1904816 @ -0.000002769 0.000046521 0.000067221 -0.000069300 -0.000045845 -0.000070535 0.000011879 -0.000073800 -0.000134341 0.000009178 -0.000015093 -0.000048812 -0.000018872 -0.000040206 -0.000033840 0.000022258 -0.000013165 -0.000072676 -0.000057988 0.000006644 -0.000001308 -0.000075607 -0.000002365 0.000021477 0.000022536 0.000079187 -0.000034048 0.000060961 -0.000058406 0.000047384 0.000190897 0.000023890 0.000023484 0.000002999 0.000089274 0.000193286 0.000031728 -0.000040082 0.000031651 0.000059011 0.000030663 -0.000028548 -0.000006766 -0.000040163 0.000022217 -0.000015669 0.000027596 -0.000023445 -0.000057111 0.000007917 0.000002277 -0.000044915 0.000001830 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AuxInfo=1/0/N:9,10,17,15,16,13,14,7,8,4,5,12,11,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.2,13.3,15.1/rA:36NNN1CCCCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s2s5;s6;s6;s2;s3s6;s11;s11;s13;s14;s15s16;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000258974 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H19N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:9,10,17,15,16,13,14,7,8,4,5,12,11,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.2,13.3,15.1/rA:36NNN1CCCCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s2s5;s6;s6;s2;s3s6;s11;s11;s13;s14;s15s16;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12224.inp" -scrdir="/scratch/" chk=000258974-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 000258974 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000230 0.000076 0.057123 0.020010 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.749886e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1162.0483323010 208 484 208 62 62 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 36 36 36 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 0 0 0 210.16989999999993 AuxInfo=1/0/N:9,10,17,15,16,13,14,7,8,4,5,12,11,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.2,13.3,15.1/rA:36NNN1CCCCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s2s5;s6;s6;s2;s3s6;s11;s11;s13;s14;s15s16;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.923145 0.000000 3.488706 5.487564 0.000000 1.488938 2.503019 3.772963 0.000000 1.488817 2.503880 3.769329 2.403643 0.000000 1.502263 4.389376 2.700691 2.522042 2.521240 0.000000 2.491576 1.476339 5.181815 1.538124 2.880393 3.859173 0.000000 2.491047 1.476445 5.178574 2.879259 1.538083 3.858390 2.466105 0.000000 2.509924 5.243805 3.536957 2.991748 3.874167 1.554680 4.315942 4.984247 0.000000 2.510143 5.244276 3.536785 3.874890 2.992384 1.555021 4.984609 4.315988 2.520973 0.000000 4.331588 1.418854 6.792343 3.808290 3.808871 5.806527 2.501585 2.501550 6.612477 6.612691 0.000000 2.475011 4.891900 1.194774 3.027404 3.024917 1.507583 4.483546 4.481394 2.485984 2.486368 6.276029 0.000000 5.222044 2.486878 7.594342 4.361804 4.989430 6.667321 2.918227 3.812163 7.234166 7.647599 1.431138 7.116236 0.000000 5.222590 2.486704 7.587129 4.988016 4.361167 6.666978 3.813374 2.919578 7.648698 7.235550 1.431190 7.111963 2.440011 0.000000 6.598542 3.775994 8.907915 5.769049 6.254229 8.056103 4.324701 4.968134 8.639865 8.986703 2.474982 8.479705 1.409667 2.811339 0.000000 6.598892 3.775821 8.901822 6.252977 5.768598 8.055750 4.968953 4.325555 8.987582 8.640885 2.474959 8.476121 2.811319 1.409591 2.424792 0.000000 7.211891 4.301482 9.514344 6.603645 6.604090 8.689902 5.198389 5.198382 9.449067 9.449107 2.883382 9.104896 2.459309 2.459298 1.413004 1.413041 0.000000 2.132285 3.424420 4.088623 1.101507 3.374098 2.716747 2.143581 3.876582 2.561265 4.150927 4.619881 3.308749 4.936440 5.890224 6.328851 7.093328 7.303005 0.000000 2.158635 2.817265 3.199431 1.116695 2.668640 2.880554 2.178342 3.281394 3.502240 4.294280 4.033338 2.794415 4.557685 5.166420 5.914495 6.392473 6.730916 1.797904 0.000000 2.158438 2.819303 3.194210 2.669165 1.116689 2.879085 3.283645 2.178815 4.292036 3.503000 4.035235 2.790758 5.172467 4.554577 6.397704 5.912515 6.732721 3.684730 2.444639 0.000000 2.132326 3.424622 4.084382 3.374178 1.101437 2.716440 3.877033 2.143028 4.151158 2.562440 4.619622 3.306269 5.889734 4.936068 7.092839 6.328320 7.302483 4.231729 3.684847 1.797996 0.000000 3.417001 2.119186 5.612394 2.137071 3.829628 4.646890 1.102051 3.401725 4.937375 5.913666 2.688408 5.070467 2.579738 4.110630 3.932138 5.063563 5.015534 2.457481 2.418821 4.016013 4.879934 0.000000 2.800203 2.141641 5.901886 2.174783 3.386648 4.125378 1.114271 2.855648 4.349193 5.096455 2.929172 5.047387 3.224885 4.156976 4.543514 5.242118 5.424537 2.418823 3.092230 4.052365 4.208131 1.792500 0.000000 2.800122 2.141845 5.898935 3.386294 2.174499 4.124970 2.856033 1.114251 5.097624 4.348334 2.929065 5.045555 4.152006 3.230756 5.238273 4.547437 5.424309 4.208833 4.050985 3.092270 2.417198 3.871542 2.803712 0.000000 3.416503 2.118812 5.607635 3.828266 2.137029 4.646083 3.401370 1.101922 5.913112 4.938175 2.687660 5.067560 4.110442 2.577826 5.063340 3.930699 5.014828 4.879116 4.013281 2.419108 2.457420 4.199397 3.870854 1.792063 0.000000 2.870474 5.239447 3.546513 2.778579 4.272850 2.226323 4.129055 5.278077 1.101571 3.502757 6.551886 2.715560 6.989853 7.717343 8.388902 9.000280 9.318764 2.068861 3.137476 4.533751 4.778781 4.518859 4.261897 5.518721 6.231318 0.000000 3.457770 6.285375 3.690395 4.041319 4.689494 2.188798 5.407967 5.920475 1.102850 2.674763 7.671628 2.783349 8.325287 8.664486 9.732393 10.022211 10.523716 3.609913 4.422663 5.030570 4.796168 6.014333 5.444867 6.020973 6.787005 1.777214 0.000000 2.681504 5.222161 4.553893 3.213253 4.083875 2.174945 4.243034 4.951982 1.103893 2.806008 6.519871 3.435892 7.103654 7.547344 8.480928 8.853472 9.289738 2.715449 3.999281 4.738182 4.308185 4.933597 3.993426 4.833496 5.953466 1.797421 1.797128 0.000000 2.876927 5.248647 3.540467 4.279146 2.787146 2.227408 5.286212 4.138310 3.502330 1.101625 6.561136 2.712080 7.726004 6.999452 9.009235 8.398391 9.328100 4.783002 4.540143 3.144018 2.078933 6.239226 5.525661 4.270508 4.528688 4.384947 3.669258 3.850316 0.000000 3.456969 6.285740 3.697909 4.689196 4.043825 2.188755 5.919051 5.408555 2.669208 1.102799 7.671711 2.789218 8.662727 8.327089 10.020754 9.733802 10.523671 4.792999 5.034269 4.427503 3.613717 6.785926 6.016152 5.442841 6.017174 3.668650 2.349631 3.065042 1.777182 0.000000 2.676520 5.214350 4.552804 4.079908 3.205771 2.175108 4.945857 4.234146 2.811821 1.103961 6.511345 3.435595 7.536042 7.097783 8.842374 8.474197 9.280600 4.305966 4.735398 3.992676 2.707567 5.947965 4.826394 3.983735 4.924995 3.852780 3.082305 2.646361 1.797284 1.797155 0.000000 5.067513 2.748030 7.367307 3.982429 5.136494 6.432282 2.593969 4.185835 6.791232 7.560149 2.201978 6.880137 1.093011 3.445932 2.150463 3.903512 3.430611 4.348430 4.199170 5.324263 6.117646 1.925977 2.867036 4.526515 4.699300 6.415273 7.883448 6.662671 7.776349 8.510652 7.473720 0.000000 5.068639 2.747734 7.353352 5.134384 3.980557 6.431675 4.187961 2.596892 7.562434 6.793948 2.202053 6.871856 3.445956 1.093006 3.903541 2.150360 3.430585 6.118258 5.314775 4.190684 4.348149 4.699112 4.535138 2.879908 1.922276 7.768484 8.514045 7.487214 6.424998 7.886988 6.660205 4.376973 0.000000 7.346945 4.647584 9.588141 6.376712 7.148462 8.770815 4.946334 5.930392 9.216178 9.791838 3.457341 9.180963 2.163141 3.907672 1.096474 3.424477 2.178759 6.797725 6.506812 7.278221 8.035436 4.364725 5.106032 6.183682 6.104933 8.864985 10.312264 9.041322 9.888882 10.795315 9.647036 2.449792 4.999945 0.000000 7.347567 4.647359 9.577884 7.146802 6.375681 8.770277 5.931671 4.947754 9.793432 9.217899 3.457338 9.174984 3.907665 2.163082 3.424474 1.096484 2.178785 8.036000 7.270995 6.502298 6.797188 6.104908 6.189572 5.112599 4.362926 9.880255 10.797815 9.659608 8.874501 10.314717 9.036346 4.999926 2.449669 4.340483 0.000000 8.306055 5.396078 10.569588 7.681905 7.682319 9.784601 6.266031 6.266022 10.532811 10.532807 3.978079 10.186549 3.452793 3.452754 2.187211 2.187224 1.094699 8.356718 7.789580 7.791355 8.356136 6.026274 6.457664 6.457413 6.025580 10.385877 11.610710 10.357988 10.395214 11.610634 10.348716 4.330305 4.330233 2.523111 2.523095 0.000000 C14H19N3 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 0 0 0 210.16989999999993 AuxInfo=1/0/N:9,10,17,15,16,13,14,7,8,4,5,12,11,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.2,13.3,15.1/rA:36NNN1CCCCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2s4;s2s5;s6;s6;s2;s3s6;s11;s11;s13;s14;s15s16;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3249051 0.2000809 0.1925205 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= 9870 NPrTT= 49869 LenC2= 8841 LenP2D= 28917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.52D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -707.853136833840 -707.910459765784 -0.057322931944 -708.026301731647 -0.115841965863 -707.551177685279 0.475124046368 -708.088720566668 -0.537542881389 -708.131512072316 -0.042791505648 -708.132748202020 -0.001236129704 -708.132877191956 -0.000128989935 -708.132902163365 -0.000024971409 -708.132653409224 0.000248754141 -708.132653782257 -0.000000373034 -708.132653605672 0.000000176586 -708.132653945852 -0.000000340181 -708.132653999861 -0.000000054009 -708.132654000738 -0.000000000876 -708.132654000944 -0.000000000206 -708.132654000955 -0.000000000012 -708.132654000953 0.000000000002 -708.132654001 18 7.043989110486e+02 -3.968356421507e+03 1.393776524156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812855. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 3.64D+02 1.31D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 1.33D+02 3.62D+00. 108 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 7.76D-01 1.33D-01. 108 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 3.99D-04 2.47D-03. 60 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 4.02D-08 4.34D-05. 4 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 3.65D-12 2.86D-07. 2 vectors produced by pass 6 Test12= 9.05D-15 1.00D-09 XBig12= 1.04D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 498 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.562 -0.012 153.322 -1.334 -0.064 118.195 366.987 -0.092 289.409 2.989 -0.372 222.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2450.500S 2018-02-21T16:03:00.000+01:00 -14.01809 -14.01728 -14.01556 -9.99299 -9.94457 -9.94246 -9.93649 -9.93647 -9.93365 -9.93362 -9.90981 -9.90980 -9.89795 -9.89794 -9.89416 -9.89414 -9.88894 -0.88447 -0.85621 -0.83164 -0.76204 -0.74054 -0.71197 -0.67515 -0.66673 -0.64634 -0.62480 -0.59582 -0.57900 -0.54452 -0.53234 -0.51455 -0.49260 -0.46383 -0.44145 -0.43408 -0.43343 -0.42608 -0.41609 -0.39073 -0.38824 -0.38547 -0.38040 -0.37094 -0.36455 -0.36067 -0.35091 -0.34754 -0.33769 -0.32610 -0.32299 -0.31798 -0.31244 -0.30758 -0.30273 -0.29234 -0.28942 -0.28445 -0.24836 -0.21690 -0.19580 -0.16391 -0.02932 -0.02189 -0.01589 -0.01338 0.04836 0.06660 0.07570 0.08379 0.08935 0.09648 0.10418 0.11070 0.11426 0.11573 0.11859 0.12216 0.12922 0.13474 0.14076 0.14557 0.14577 0.14989 0.16127 0.16178 0.16984 0.17727 0.17980 0.18615 0.19489 0.20118 0.20339 0.21381 0.21437 0.22552 0.23881 0.23978 0.24110 0.26176 0.26296 0.27323 0.27615 0.28639 0.29825 0.30819 0.31512 0.31797 0.31813 0.32764 0.33551 0.34075 0.34136 0.35376 0.36624 0.37019 0.37316 0.37661 0.37777 0.38889 0.39468 0.40369 0.40754 0.41333 0.42177 0.43321 0.43765 0.44478 0.44990 0.45666 0.46829 0.47840 0.48845 0.49192 0.50082 0.51393 0.54315 0.54409 0.58343 0.59576 0.61991 0.62996 0.63335 0.65743 0.65983 0.66020 0.67171 0.69494 0.72163 0.76129 0.79310 0.80157 0.81798 0.85236 0.87239 0.87303 0.90915 0.92263 0.93271 0.94133 0.95946 0.97395 0.98215 1.00762 1.01213 1.02952 1.03895 1.04792 1.06036 1.07195 1.07456 1.07653 1.08304 1.12996 1.14855 1.15122 1.16508 1.16911 1.21144 1.22748 1.25825 1.27110 1.28368 1.31325 1.32430 1.36195 1.36747 1.48855 1.53509 1.55510 1.56938 22.30449 22.44976 22.53658 22.56003 22.56418 22.57335 22.58331 22.62235 22.62827 22.63294 22.64654 22.68214 22.69387 22.78340 31.49226 31.52866 31.56409 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 34 35 36 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.114294 -0.166439 -0.013172 -0.377839 -0.377986 0.310757 -0.387055 -0.386666 -0.723605 -0.723943 0.478073 -0.223884 -0.368389 -0.368428 -0.238688 -0.238611 -0.269884 0.212002 0.217378 0.217494 0.212537 0.208571 0.214965 0.215034 0.208380 0.230841 0.229174 0.237420 0.231097 0.229154 0.237588 0.213024 0.212624 0.218354 0.218371 0.226046 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N C C C C C C C C C C C C C C -0.114294 -0.166439 -0.013172 0.051541 0.052045 0.310757 0.036481 0.036749 -0.026170 -0.026104 0.478073 -0.223884 -0.155365 -0.155805 -0.020334 -0.020240 -0.043838 0.00000 3.51657897e-01 1.05660909e-02 -1.45721980e+00 2.39562457e+02 -1.21002935e-02 1.53321746e+02 -1.33388983e+00 -6.37790711e-02 1.18195240e+02 -35.4228 -0.0003 0.0002 0.0003 1.6553 3.4203 10.9287 25.2324 48.9341 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -35.1439 25.2040 48.7013 90.1422 115.7453 135.8537 168.2544 188.2808 191.4499 214.1391 230.7447 261.6641 278.5316 286.1505 352.5915 392.5080 398.4898 404.0433 423.3573 437.7823 457.1572 473.4968 505.1060 564.5862 592.1666 614.4299 624.4124 681.6304 683.1210 721.4022 736.8829 755.3104 801.0009 845.5644 864.9497 898.2245 922.3681 940.4620 953.4073 966.5927 972.2468 974.9719 976.7982 1009.4730 1033.0715 1048.7981 1053.6272 1089.0740 1090.3867 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