Gaussian 09 GINC-KIMIK2022 CBGUSER 000192152 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 237.60419999999988 0 1 AuxInfo=1/0/N:10,11,15,16,12,13,7,17,8,14,9,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,16.2/rA:33ClNN2NNN2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s2;s2s3s4;s7;s7;s8;s8;s2s5s6;s12;s13;s1s15s16;s7;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s4;s4;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23329.inp" -scrdir="/scratch/" chk=000192152.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 000192152 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 35 14 14 14 14 14 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 34.9688527 14.0030740 14.0030740 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 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 3 2 2 2 2 2 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 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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 8 9 14 7 9 9 29 30 14 31 32 14 33 10 11 18 12 13 19 20 21 22 23 24 15 25 16 26 17 27 17 28 1.7251 1.454 1.4543 1.4634 1.4815 1.2999 1.4278 1.0125 1.014 1.4426 1.0216 1.0197 1.2897 1.0162 1.5346 1.5355 1.1239 1.4055 1.4073 1.0937 1.0975 1.0967 1.0964 1.0948 1.0963 1.3962 1.0895 1.3948 1.0911 1.3969 1.0904 1.3983 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 9 9 29 14 14 31 14 3 3 3 10 10 11 2 2 12 2 2 3 7 7 7 19 19 20 7 7 7 22 22 23 8 8 15 8 8 16 2 2 5 12 12 17 13 13 17 1 1 15 2 2 2 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 14 14 9 29 30 30 31 32 32 33 10 11 18 11 18 18 12 13 13 3 4 4 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 5 6 6 17 27 27 17 28 28 15 16 16 117.0386 116.9776 117.7258 124.3491 115.7327 117.5741 111.9379 112.2082 114.5331 107.8806 119.7901 106.4496 111.3567 110.3241 111.2052 108.5853 108.8731 121.4689 117.4781 121.0236 118.5529 113.3508 127.7368 111.2387 111.1139 111.5122 108.2701 108.0148 106.4939 111.4227 111.1273 111.9806 107.2574 107.022 107.7912 119.4678 120.5242 119.9769 119.3949 120.0743 120.5245 114.776 118.9146 125.9647 118.9654 120.468 120.5612 119.0315 120.4608 120.5073 118.9526 118.9476 122.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 14 8 8 14 14 8 8 9 9 9 9 9 7 7 29 29 30 30 31 31 32 32 33 33 3 3 3 11 11 11 18 18 18 3 3 3 10 10 10 18 18 18 2 2 13 13 2 2 12 12 8 8 25 25 8 8 26 26 12 12 27 27 13 13 28 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 8 8 8 8 9 9 9 9 14 14 14 14 7 7 7 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 12 13 12 13 3 4 3 4 5 6 5 6 10 11 18 2 4 2 3 2 3 2 6 2 6 2 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 1 16 1 16 1 15 1 15 -37.8672 140.1814 109.9023 -72.0492 132.8663 -53.4847 -14.658 158.991 157.3993 -16.262 -55.0567 131.282 169.3105 -69.33 51.6817 172.8754 0.2537 147.2308 -39.8267 11.2121 -175.8454 115.6002 -71.2574 -7.8276 165.3147 172.1856 -0.6999 -177.6592 -56.9539 61.6882 60.8847 -178.41 -59.768 -58.8849 61.8204 -179.5376 -59.2736 -178.8286 60.5599 59.271 -60.2841 179.1044 178.8695 59.3144 -61.2971 176.5643 -5.4633 -1.4154 176.557 -177.0019 3.9114 1.0558 -178.0309 0.5832 179.7453 -177.4005 1.7616 0.124 -179.6563 179.2065 -0.5738 -179.633 0.6032 1.2057 -178.5581 179.2749 -0.9612 -0.9449 178.819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 198 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= 9591 NPrTT= 47990 LenC2= 8507 LenP2D= 27586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.48D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00271 0.00299 0.00318 0.00561 0.00678 0.00953 0.01023 0.01230 0.01413 0.01837 0.02040 0.02075 0.02100 0.02120 0.02123 0.02131 0.02137 0.02160 0.02722 0.03641 0.03985 0.04367 0.04611 0.05176 0.05423 0.05516 0.05623 0.05668 0.06871 0.07806 0.13884 0.15454 0.15770 0.15866 0.15979 0.15997 0.16007 0.16031 0.16047 0.16069 0.16107 0.16164 0.16208 0.16411 0.16967 0.18370 0.20990 0.21629 0.22023 0.23628 0.24969 0.25082 0.25185 0.25951 0.26522 0.28337 0.28879 0.29035 0.30541 0.31204 0.32238 0.33899 0.34050 0.34061 0.34106 0.34205 0.34334 0.34637 0.34728 0.34742 0.34838 0.35094 0.36301 0.37626 0.39314 0.40394 0.41686 0.41782 0.41897 0.44583 0.45054 0.45284 0.45656 0.45910 0.46048 0.46669 0.48108 0.49973 0.52099 0.69600 0.72587 1.51367 RFO step: Lambda=-3.56633601D-08. 1 2 3 0.00252647 0.00000218 0.00000000 0.00000124 0.00000005 0.00000005 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 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 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 3.44898 2.74898 2.68636 2.73866 2.79696 2.49688 2.63477 1.91781 1.92136 2.60789 1.92075 1.99606 2.49311 1.95764 2.93416 2.91501 2.11411 2.67094 2.67096 2.08978 2.08939 2.08756 2.08870 2.08911 2.08614 2.66905 2.06790 2.66890 2.06774 2.66199 2.06659 2.66231 2.06651 2.07977 2.00976 2.19366 2.11317 2.08137 2.11942 2.08090 2.07487 2.02292 2.18538 1.96790 1.93559 1.89013 1.94175 1.93587 1.89179 1.86789 2.09320 2.09505 2.09488 2.11146 1.99678 2.17493 1.93363 1.95269 1.91184 1.89251 1.89234 1.87906 1.91841 1.93578 1.93044 1.89389 1.88678 1.89743 2.10006 2.08385 2.09909 2.10026 2.08336 2.09926 2.00148 2.01326 2.26844 2.07017 2.10946 2.10352 2.06996 2.10962 2.10357 2.07603 2.07613 2.13103 -1.53025 1.59964 1.61104 -1.54225 3.10417 -0.04133 -0.03708 3.10060 -3.11964 0.02005 0.02163 -3.12186 1.44074 -2.71448 -0.66631 3.14083 0.00356 3.14063 -0.00504 -0.06014 3.07738 -3.13093 0.01290 0.00396 -3.13540 -3.13350 0.00584 3.13564 -1.03348 1.04881 1.03463 -3.13449 -1.05220 -1.01117 1.10289 -3.09801 -1.05644 3.13240 1.02570 1.07136 -1.02298 -3.12969 3.13174 1.03740 -1.06931 3.12491 -0.03731 -0.00499 3.11598 -3.12489 0.04293 0.00499 -3.11037 0.00064 3.13320 -3.12014 0.01242 -0.00065 -3.13288 3.11447 -0.01776 -3.13941 0.00382 0.01118 -3.12877 3.13942 -0.00382 -0.01150 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-0.00164 -0.00137 -0.00134 0.00042 0.00052 0.00009 0.00018 0.00015 0.00018 0.00047 0.00050 0.00046 0.00050 0.00052 0.00007 -0.00004 0.00008 0.00018 -0.00073 -0.00063 -0.00036 -0.00040 -0.00052 -0.00056 0.00005 0.00009 0.00013 0.00015 0.00014 0.00014 0.00015 0.00014 0.00009 0.00010 0.00010 0.00004 0.00002 0.00002 -0.00003 -0.00004 -0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00005 0.00000 0.00005 0.00013 0.00007 0.00016 -0.00002 0.00001 -0.00007 -0.00004 -0.00003 -0.00005 -0.00012 -0.00013 0.00009 0.00006 0.00006 0.00004 -0.00006 -0.00004 -0.00005 -0.00002 -0.00001 -0.00003 -0.00001 0.00006 0.00003 0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 0.00006 -0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00006 -0.00005 0.00005 -0.00001 0.00002 0.00001 -0.00011 -0.00005 0.00015 -0.00005 -0.00002 -0.00006 0.00006 0.00007 0.00002 -0.00007 0.00005 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-0.00008 -0.00005 -0.00003 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00001 0.00006 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00003 0.00004 -0.00007 -0.00004 0.00007 -0.00005 -0.00004 -0.00010 0.00006 0.00004 0.00000 -0.00012 -0.00006 0.00008 0.00016 0.00001 -0.00007 0.00005 -0.00004 -0.00001 -0.00008 -0.00001 0.00009 0.00006 -0.00011 0.00001 0.00003 -0.00003 0.00004 0.00007 0.00000 0.00004 -0.00003 -0.00006 -0.00002 0.00001 -0.00005 0.00004 0.00000 0.00004 -0.00004 0.00005 0.00004 -0.00009 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00002 -0.00306 -0.00298 -0.00261 -0.00253 0.00135 0.00162 0.00085 0.00112 -0.00011 -0.00009 0.00038 0.00039 0.00103 0.00112 0.00104 0.00027 -0.00002 -0.00017 0.00010 -0.00053 -0.00025 -0.00037 -0.00038 -0.00088 -0.00089 -0.00006 -0.00004 0.00011 0.00012 0.00010 0.00016 0.00017 0.00015 0.00014 0.00015 0.00013 0.00014 0.00013 0.00014 0.00005 0.00005 0.00005 0.00011 0.00011 0.00011 0.00002 0.00007 -0.00006 -0.00001 0.00002 -0.00004 0.00011 0.00004 -0.00003 0.00001 -0.00008 -0.00003 -0.00006 -0.00006 0.00000 0.00001 0.00008 0.00007 0.00003 0.00003 -0.00003 -0.00002 -0.00003 -0.00003 3.44912 2.74894 2.68644 2.73874 2.79710 2.49687 2.63478 1.91783 1.92138 2.60793 1.92073 1.99590 2.49304 1.95762 2.93408 2.91496 2.11408 2.67095 2.67097 2.08980 2.08938 2.08757 2.08872 2.08913 2.08616 2.66902 2.06789 2.66896 2.06775 2.66203 2.06659 2.66227 2.06651 2.07980 2.00980 2.19358 2.11313 2.08144 2.11937 2.08086 2.07477 2.02298 2.18541 1.96791 1.93548 1.89008 1.94183 1.93602 1.89180 1.86782 2.09325 2.09501 2.09487 2.11139 1.99678 2.17502 1.93369 1.95258 1.91185 1.89254 1.89232 1.87909 1.91848 1.93577 1.93048 1.89385 1.88673 1.89740 2.10008 2.08379 2.09913 2.10026 2.08340 2.09922 2.00152 2.01330 2.26836 2.07016 2.10946 2.10353 2.06994 2.10960 2.10361 2.07603 2.07610 2.13105 -1.53331 1.59666 1.60842 -1.54479 3.10552 -0.03971 -0.03623 3.10172 -3.11974 0.01996 0.02200 -3.12148 1.44178 -2.71336 -0.66527 3.14110 0.00353 3.14045 -0.00493 -0.06067 3.07713 -3.13130 0.01252 0.00308 -3.13629 -3.13356 0.00579 3.13576 -1.03335 1.04891 1.03479 -3.13432 -1.05206 -1.01103 1.10305 -3.09787 -1.05631 3.13254 1.02583 1.07141 -1.02293 -3.12964 3.13185 1.03751 -1.06920 3.12493 -0.03724 -0.00504 3.11597 -3.12487 0.04289 0.00510 -3.11033 0.00061 3.13321 -3.12022 0.01238 -0.00072 -3.13294 3.11447 -0.01775 -3.13934 0.00389 0.01121 -3.12874 3.13939 -0.00384 -0.01153 3.12842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000013 0.008136 0.002527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.592015e-08 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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 8 9 14 7 9 9 29 30 14 31 32 14 33 10 11 18 12 13 19 20 21 22 23 24 15 25 16 26 17 27 17 28 1.8251 1.4547 1.4216 1.4492 1.4801 1.3213 1.3943 1.0149 1.0167 1.38 1.0164 1.0563 1.3193 1.0359 1.5527 1.5426 1.1187 1.4134 1.4134 1.1059 1.1057 1.1047 1.1053 1.1055 1.1039 1.4124 1.0943 1.4123 1.0942 1.4087 1.0936 1.4088 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 8 8 9 7 9 9 29 14 14 31 14 3 3 3 10 10 11 2 2 12 2 2 3 7 7 7 19 19 20 7 7 7 22 22 23 8 8 15 8 8 16 2 2 5 12 12 17 13 13 17 1 1 15 2 2 2 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 14 14 9 29 30 30 31 32 32 33 10 11 18 11 18 18 12 13 13 3 4 4 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 5 6 6 17 27 27 17 28 28 15 16 16 119.1618 115.1509 125.6872 121.0757 119.2537 121.4338 119.2269 118.8813 115.9047 125.2128 112.7526 110.9014 108.2967 111.254 110.917 108.3916 107.0223 119.9315 120.0374 120.0276 120.978 114.4073 124.6143 110.7891 111.8811 109.5402 108.4327 108.4232 107.6621 109.9169 110.9117 110.6061 108.5116 108.1046 108.7146 120.3247 119.3957 120.269 120.3361 119.3678 120.2789 114.6762 115.3514 129.9723 118.6118 120.8632 120.523 118.6 120.8722 120.5255 118.9476 118.9535 122.0988 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 9 9 14 14 8 8 14 14 8 8 9 9 9 9 9 7 7 29 29 30 30 31 31 32 32 33 33 3 3 3 11 11 11 18 18 18 3 3 3 10 10 10 18 18 18 2 2 13 13 2 2 12 12 8 8 25 25 8 8 26 26 12 12 27 27 13 13 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 8 8 8 8 9 9 9 9 14 14 14 14 7 7 7 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 12 13 12 13 3 4 3 4 5 6 5 6 10 11 18 2 4 2 3 2 3 2 6 2 6 2 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 1 16 1 16 1 15 1 -87.677 91.6527 92.3055 -88.3647 177.8559 -2.368 -2.1247 177.6514 -178.7421 1.1491 1.2392 -178.8697 82.5486 -155.528 -38.1767 179.9562 0.2038 179.9446 -0.2886 -3.446 176.3208 -179.389 0.7394 0.2267 -179.6449 -179.5366 0.3344 179.6592 -59.2138 60.0922 59.2801 -179.5928 -60.2868 -57.9358 63.1912 -177.5028 -60.5297 179.4734 58.7681 61.3842 -58.6127 -179.318 179.4353 59.4384 -61.267 179.0441 -2.1379 -0.2857 178.5323 -179.043 2.4598 0.2862 -178.2111 0.0365 179.5191 -178.7711 0.7115 -0.0374 -179.5011 178.4461 -1.0175 -179.8752 0.2191 0.6404 -179.2653 179.8757 -0.2186 -0.6588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.60419999999988 AuxInfo=1/0/N:10,11,15,16,12,13,7,17,8,14,9,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,16.2/rA:33ClNN2NNN2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s2;s2s3s4;s7;s7;s8;s8;s2s5s6;s12;s13;s1s15s16;s7;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s4;s4;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.941094 0.000000 7.791917 2.368978 0.000000 6.562979 2.408219 2.449523 0.000000 8.088383 2.447897 2.940497 4.161851 0.000000 6.451453 2.372767 3.768766 4.742046 2.435081 0.000000 8.915584 3.773979 1.481472 3.011137 4.135487 5.218534 0.000000 4.489154 1.454025 3.533014 2.926443 3.737426 2.772868 4.859025 0.000000 6.723107 1.454312 1.299931 1.427756 2.995681 3.533675 2.461259 2.480278 0.000000 9.911428 4.749270 2.416063 4.472358 4.611426 5.604851 1.534608 5.856956 3.666364 0.000000 9.733357 4.395698 2.491886 3.307920 4.390033 6.022084 1.535532 5.598963 3.131978 2.533293 0.000000 3.989461 2.494621 3.863750 3.236481 4.819379 3.602268 5.001731 1.405458 2.962966 5.925997 5.985380 0.000000 3.989578 2.445995 4.762510 3.894843 4.273518 3.236355 6.103728 1.407274 3.655601 7.139431 6.655669 2.448363 0.000000 6.763964 1.463441 2.778153 3.723233 1.442597 1.289675 4.225984 2.487256 2.497405 4.811361 4.851822 3.511977 3.148588 0.000000 2.694457 3.762419 5.248156 4.337891 6.069800 4.598456 6.325311 2.419818 4.305337 7.253796 7.290467 1.396244 2.817791 4.717341 0.000000 2.695572 3.728945 5.939557 4.850725 5.643836 4.312727 7.227385 2.419272 4.807888 8.272694 7.850386 2.816364 1.394833 4.450208 2.445891 0.000000 1.725063 4.216547 6.117246 5.009193 6.392465 4.875041 7.298828 2.764146 5.044437 8.300869 8.103049 2.406204 2.407037 5.075024 1.396875 1.398302 0.000000 8.666468 4.171646 2.148147 2.923456 5.033405 5.804766 1.123899 4.993034 2.765420 2.172000 2.176579 4.860518 6.290057 4.886982 6.069916 7.264822 7.148035 0.000000 10.786744 5.753050 3.387685 5.165524 5.620604 6.698357 2.183398 6.833537 4.566770 1.093702 2.801736 6.827576 8.127518 5.885942 8.117648 9.236073 9.210464 2.508238 0.000000 9.553047 4.781733 2.645856 4.766429 4.856243 5.366790 2.184739 5.719189 3.843918 1.097548 3.493586 5.602163 7.057914 4.792795 6.871146 8.099140 7.998745 2.527595 1.775791 0.000000 10.335678 4.842779 2.690132 4.949344 4.139134 5.386637 2.189098 6.088676 3.973430 1.096719 2.798312 6.361389 7.274526 4.603594 7.731641 8.496405 8.674435 3.101069 1.772255 1.758095 0.000000 10.165189 4.490587 2.763044 3.896784 3.887534 5.837345 2.188538 5.838413 3.474366 2.793151 1.096377 6.423139 6.791016 4.652154 7.771979 8.078601 8.484855 3.103371 3.157303 3.797343 2.610724 0.000000 10.622688 5.456171 3.444333 4.164487 5.431925 7.063048 2.183680 6.608977 4.136927 2.796021 1.094841 6.884962 7.693893 5.919976 8.156235 8.850166 9.030842 2.515259 2.619648 3.810942 3.156508 1.764349 0.000000 9.251938 4.182374 2.781279 2.698692 4.507552 6.111975 2.195449 5.277690 2.943863 3.499130 1.096327 5.728437 6.214292 4.881594 6.955816 7.362449 7.661889 2.541554 3.815516 4.350605 3.807259 1.762870 1.770343 0.000000 4.852066 2.736514 3.365406 3.142492 4.900120 3.848720 4.339654 2.172084 2.748112 5.145298 5.502095 1.089550 3.435041 3.682103 2.157969 3.905153 3.396798 4.093043 5.995245 4.725753 5.690330 6.028557 6.318567 5.388877 0.000000 4.859095 2.648686 4.994523 4.245666 3.897453 3.232373 6.350824 2.170193 3.944819 7.375855 6.711697 3.433503 1.091071 3.045061 3.908653 2.163775 3.402974 6.692452 8.377444 7.407209 7.369089 6.688656 7.780269 6.250288 4.331726 0.000000 2.844297 4.653605 5.817480 4.965276 6.955459 5.434656 6.749467 3.413640 4.993397 7.598573 7.816589 2.163886 3.908028 5.598245 1.090394 3.430430 2.165440 6.346869 8.388193 7.117483 8.179590 8.393140 8.598111 7.528751 2.493702 4.998838 0.000000 2.844697 4.606885 6.894438 5.742697 6.291398 5.006427 8.196415 3.413916 5.747837 9.259114 8.723076 3.907003 2.162868 5.199379 3.430239 1.090790 2.166485 8.273978 10.232218 9.120781 9.427472 8.890878 9.736244 8.183629 4.995597 2.501987 4.324726 0.000000 6.920915 3.261079 2.745875 1.012475 4.976891 5.502275 2.867905 3.657749 2.078183 4.328407 3.247926 3.618315 4.713348 4.537960 4.630165 5.530059 5.470217 2.418597 4.861198 4.603075 4.998265 4.069825 3.899014 2.688463 3.290395 5.175903 5.058767 6.461143 0.000000 5.796088 2.520851 3.310359 1.013960 4.550039 4.856158 4.015479 2.593952 2.099252 5.452395 4.270668 2.955250 3.300384 3.952021 3.833803 4.108794 4.307562 3.886323 6.169551 5.679264 5.900258 4.796773 5.120631 3.560232 3.170713 3.704595 4.535562 4.941801 1.679377 0.000000 8.810724 3.116056 2.895283 4.643357 1.021640 2.835130 3.903997 4.434817 3.368696 4.047860 4.240085 5.339537 5.134284 2.058873 6.644709 6.478018 7.110567 4.898144 5.038094 4.279340 3.411150 3.647276 5.195779 4.602327 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74381 1.22406 0.97424 1.01010 1.08599 0.92459 1.78607 1.80293 1.80011 0.22817 0.22700 0.22766 0.71681 0.92920 0.88866 0.58911 0.94263 0.91184 1.15923 0.83092 0.81500 0.78809 0.94997 1.03407 1.08371 0.13191 0.24539 0.28907 1.15965 0.83044 0.86904 0.73573 0.91634 0.95214 1.08518 0.06200 0.19863 0.25371 1.15922 0.83115 0.83234 0.75634 1.13078 1.02086 0.96240 0.43583 0.24663 0.21177 1.15933 0.83104 0.84140 0.75639 0.93222 1.17373 0.97765 0.17684 0.53130 0.18521 1.15965 0.83056 0.87675 0.74466 1.07061 0.98003 0.91752 0.33374 0.24573 0.15209 1.17439 0.81420 0.73608 0.55268 0.82568 0.86060 0.89564 0.05807 0.10687 0.07692 1.17438 0.81400 0.76324 0.34373 0.81082 0.93530 0.82518 -0.09816 -0.12317 0.12367 1.17444 0.81432 0.77539 0.28055 0.85729 0.81945 0.84271 0.06110 0.15142 0.13056 1.17425 0.81425 0.73003 0.67135 0.92071 0.92412 0.87025 0.21984 0.23193 0.13829 1.17422 0.81432 0.72681 0.67634 0.88978 0.91641 0.91741 0.17225 0.20982 0.21133 1.17435 0.81401 0.75471 0.51694 0.90292 0.92190 0.80898 0.06086 0.15619 0.21446 1.17437 0.81401 0.75615 0.52805 0.90521 0.93169 0.78673 0.09094 0.18468 0.17923 1.17453 0.81429 0.78145 0.24431 0.86230 0.79585 0.82413 0.13127 0.16459 0.13934 1.17435 0.81406 0.75182 0.51230 0.90210 0.92447 0.80646 0.03082 0.11489 0.16021 1.17435 0.81407 0.75262 0.50899 0.90783 0.90888 0.81555 0.06314 0.03839 0.21176 1.17437 0.81399 0.75399 0.61598 0.79790 0.95178 0.84954 -0.01646 0.03871 0.19101 0.51378 0.30722 0.51573 0.28433 0.51259 0.25394 0.51275 0.27394 0.51275 0.27293 0.51389 0.26843 0.51346 0.24188 0.51564 0.22076 0.51417 0.22509 0.51382 0.23215 0.51367 0.23096 0.50161 0.19540 0.49653 0.18374 0.49658 0.19228 0.50134 0.20078 0.50535 0.24811 -3.2984 1.6843 1.7799 4.1090 -112.4359 -100.6192 -107.3150 -1.8809 0.5090 1.6140 -5.6459 6.1708 -0.5250 -1.8809 0.5090 1.6140 -154.8756 15.9372 -85.1633 -18.8410 -1.5295 -44.1874 -40.2854 -12.6353 -16.4361 -15.4728 -5905.3571 -1158.0990 -1207.3341 275.4849 -874.3276 237.7913 -54.3120 -845.9940 3.8633 -1073.4166 -1209.3370 -351.4055 -34.4794 -275.2118 85.0910 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 0 237.60419999999988 AuxInfo=1/0/N:10,11,15,16,12,13,7,17,8,14,9,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,16.2/rA:33ClNN2NNN2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s2;s2s3s4;s7;s7;s8;s8;s2s5s6;s12;s13;s1s15s16;s7;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s4;s4;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.080336 0.000000 8.183212 2.387504 0.000000 6.372655 2.367027 2.404728 0.000000 8.191037 2.382172 2.584252 4.238161 0.000000 6.329439 2.340541 4.249590 4.693337 2.446284 0.000000 9.165136 3.757362 1.480089 2.879789 3.945513 5.728506 0.000000 4.625763 1.454698 3.697547 2.707046 3.687413 2.635437 4.918765 0.000000 6.873241 1.421558 1.321289 1.394261 2.856517 3.686750 2.440357 2.480382 0.000000 9.518181 4.480705 2.498255 3.401682 4.772288 6.455610 1.552693 5.506995 3.214931 0.000000 10.495020 4.793490 2.450235 4.313974 4.262768 6.415888 1.542555 6.097654 3.666864 2.549610 0.000000 4.106102 2.483073 4.508759 3.328952 4.530132 3.311894 5.634326 1.413398 3.324991 5.865409 6.936777 0.000000 4.106116 2.484409 4.557429 3.351503 4.522558 3.234958 5.692559 1.413410 3.358008 6.493270 6.783979 2.448428 0.000000 6.836899 1.449238 2.947708 3.750656 1.380034 1.319297 4.427547 2.451210 2.554363 5.202695 5.107432 3.325052 3.293100 0.000000 2.793596 3.779559 5.837715 4.327232 5.859307 4.307575 6.890971 2.451206 4.591298 7.089504 8.239264 1.412399 2.833824 4.579236 0.000000 2.793815 3.780461 5.875629 4.344738 5.853398 4.248321 6.938971 2.451288 4.615432 7.620635 8.110108 2.834033 1.412320 4.555933 2.465415 0.000000 1.825123 4.255244 6.390055 4.730632 6.392838 4.676849 7.436690 2.800643 5.091574 7.856242 8.732538 2.425847 2.425775 5.055034 1.408665 1.408832 0.000000 8.954476 4.052616 2.154700 2.624808 4.670874 6.190828 1.118739 5.005925 2.665610 2.181410 2.154399 5.787160 5.565084 4.946329 6.914739 6.728654 7.303299 0.000000 10.367487 5.518955 3.457830 4.190027 5.786052 7.535327 2.202876 6.503695 4.192126 1.105865 2.802256 6.859533 7.414172 6.269000 8.025828 8.507946 8.756359 2.512397 0.000000 8.728980 4.239762 2.779620 2.903481 5.012622 6.320152 2.216514 5.028833 3.034147 1.105657 3.523224 5.186833 6.060451 5.163449 6.316308 7.056170 7.142464 2.563012 1.794054 0.000000 9.939647 4.666946 2.750226 4.097753 4.529949 6.355019 2.185996 5.793314 3.611949 1.104690 2.790726 6.066387 6.909569 5.127170 7.359559 8.073392 8.243720 3.097644 1.793163 1.784369 0.000000 10.883646 4.964009 2.701848 4.888574 3.971438 6.303382 2.182378 6.357004 4.019537 2.803133 1.105294 7.114203 7.178469 5.019109 8.480417 8.534738 9.086169 3.081322 3.164278 3.817172 2.589391 0.000000 11.290880 5.781591 3.422298 4.975837 5.363650 7.500660 2.195216 7.022134 4.555843 2.795948 1.105508 7.812719 7.678860 6.188401 9.077297 8.961505 9.567910 2.493189 2.593537 3.820363 3.139022 1.794361 0.000000 10.466139 4.785249 2.697445 4.514540 4.154289 6.250867 2.190157 6.079611 3.803806 3.513647 1.103938 7.097296 6.573211 4.997362 8.368816 7.926053 8.706434 2.500095 3.814290 4.376752 3.804925 1.788491 1.795544 0.000000 4.972981 2.694250 4.369330 3.523010 4.398163 3.516599 5.449388 2.171054 3.371924 5.439768 6.747989 1.094285 3.435546 3.386504 2.179552 3.928096 3.423660 5.767269 6.452166 4.736095 5.489676 6.798920 7.606580 7.054569 0.000000 4.973131 2.696001 4.458930 3.563866 4.382394 3.383544 5.557569 2.170694 3.430868 6.583851 6.468978 3.435219 1.094202 3.328321 3.927712 2.179518 3.423587 5.369742 7.461543 6.312206 7.036518 6.918300 7.363598 6.091811 4.331143 0.000000 2.921867 4.665896 6.605977 5.100601 6.637584 5.096978 7.600718 3.446767 5.409087 7.608040 8.989274 2.185298 3.927332 5.405317 1.093591 3.452394 2.178319 7.666583 8.519718 6.752833 7.819298 9.180050 9.795699 9.211628 2.525021 5.021165 0.000000 2.922205 4.667162 6.665055 5.126906 6.628306 5.008313 7.677457 3.446839 5.445250 8.465650 8.779696 3.927499 2.185289 5.370374 3.452347 1.093551 2.178462 7.368815 9.308613 7.940821 8.976497 9.268476 9.605866 8.492771 5.021523 2.525219 4.349355 0.000000 7.131031 3.300115 2.648478 1.014863 4.897712 5.640111 2.555760 3.719128 2.087308 2.941698 4.013040 4.253227 4.287941 4.611613 5.184114 5.212834 5.581198 2.041187 3.521844 2.457674 3.838061 4.720314 4.475196 4.322174 4.353592 4.417126 5.880347 5.925118 0.000000 5.407975 2.548751 3.312682 1.016740 4.759856 4.695936 3.895403 2.299027 2.111000 4.350699 5.311789 2.799541 2.746526 3.996285 3.554649 3.512798 3.832997 3.575740 5.117283 3.721998 5.020343 5.879803 5.974255 5.443951 3.233659 3.155796 4.356184 4.296010 1.752526 0.000000 8.865876 3.316750 3.503239 5.254210 1.016417 2.721221 4.767352 4.513680 3.872255 5.564595 4.846000 5.301694 5.277696 2.071856 6.584986 6.565528 7.106816 5.547557 6.544267 5.885034 5.192008 4.390746 5.930823 4.675993 5.137377 5.090842 7.328666 7.297699 5.903727 5.757420 0.000000 8.539188 2.473875 1.687740 3.744913 1.056269 3.328229 2.935666 3.919338 2.368317 3.815919 3.227677 4.772697 4.793620 2.072162 6.150486 6.166828 6.715324 3.732397 4.789100 4.181162 3.624189 2.980104 4.323842 3.222975 4.587980 4.625630 6.925239 6.950800 4.231664 4.450509 1.840360 0.000000 7.154191 3.256983 4.858083 5.623169 2.608519 1.035940 6.326755 3.671262 4.508904 7.064592 6.824754 4.272061 4.199648 1.967454 5.218885 5.159379 5.583812 6.883926 8.139495 7.032721 6.842351 6.579632 7.927500 6.617214 4.370181 4.239829 5.935883 5.843205 6.534243 5.697004 2.473931 3.634367 0.000000 0.8824667 0.1901624 0.1698493 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 9591 NPrTT= 47990 LenC2= 8482 LenP2D= 27462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.37D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -1161.11475415777 -1161.09149276785 0.023261389916 -1161.40332815390 -0.311835386049 -1161.41366071098 -0.010332557073 -1161.53646888501 -0.122808174030 -1161.53983989795 -0.003371012940 -1161.54049547160 -0.000655573652 -1161.54065815552 -0.000162683919 -1161.54067245951 -0.000014303994 -1161.54093632305 -0.000263863542 -1161.54093622142 0.000000101629 -1161.54093666810 -0.000000446673 -1161.54093691283 -0.000000244730 -1161.54093692662 -0.000000013796 -1161.54093692851 -0.000000001890 -1161.54093692864 -0.000000000131 -1161.54093692865 -0.000000000003 -1161.54093693 17 1.157214430286e+03 -5.316414050177e+03 1.702667605172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29768402e+00 6.62647536e-01 7.00247818e-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 17 7 7 7 7 7 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 0.043222275 0.007902587 0.016232707 -0.003064884 0.005185621 -0.009825472 0.003205878 0.001202521 -0.004296997 0.005303133 -0.000377066 -0.015298345 0.007108250 0.011300952 -0.000079654 0.015734678 0.017623865 0.003559477 0.006744215 -0.000264559 -0.000197506 -0.016136911 -0.008673554 -0.000494754 -0.002280777 -0.009596415 0.008763206 0.001626166 0.004119850 -0.001638067 -0.002028536 -0.000819553 0.005713049 -0.005294803 0.000674907 -0.002909219 -0.002669724 -0.001508880 -0.001327349 -0.014716863 -0.009509628 0.011118926 0.001521008 0.006818118 -0.001298607 0.002595862 -0.008155572 0.001882336 -0.021397134 -0.003464149 -0.008087407 -0.002621884 -0.002857010 -0.001410020 -0.006201637 0.005722040 0.000428571 0.004134056 0.002037621 -0.000887255 -0.001462587 -0.006198671 0.000674116 -0.000697259 -0.004846997 -0.004882534 -0.004937790 0.005273354 -0.000338176 0.002824362 -0.000364387 0.005171571 -0.003024758 0.001652244 -0.001395896 -0.001926993 -0.000865878 0.000418988 0.001829543 0.001983278 0.000079043 0.001787771 -0.001013072 0.001352062 -0.008427919 0.008077560 0.000396642 0.005711572 -0.007291742 0.003719806 0.001571795 -0.003618533 -0.008258539 0.000194422 0.000691209 0.008473682 -0.008224528 -0.010840060 -0.005358388 0.043222275 0.007816944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1161.57277967484 -1161.57280970942 -0.000030034579 -1161.57280944061 0.000000268814 -1161.57280985404 -0.000000413431 -1161.57280987276 -0.000000018724 -1161.57280987818 -0.000000005422 -1161.57280987850 -0.000000000311 -1161.57280987847 0.000000000022 -1161.57280987850 -0.000000000028 -1161.57280988 9 1.156804867794e+03 -5.302927915574e+03 1.696158187800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703931 -14.039492 -14.022337 -13.978818 -13.971100 -13.940828 -10.014400 -9.991460 -9.972338 -9.957385 -9.938577 -9.925356 -9.925299 -9.922532 -9.922463 -9.888256 -9.882616 -9.182958 -7.008694 -6.995027 -6.994644 -0.924658 -0.863476 -0.823183 -0.805628 -0.796577 -0.757774 -0.754275 -0.702183 -0.695769 -0.664892 -0.618254 -0.598900 -0.570792 -0.566276 -0.529628 -0.514804 -0.505318 -0.483775 -0.456888 -0.451117 -0.442671 -0.437454 -0.424441 -0.403217 -0.395150 -0.393267 -0.391820 -0.381220 -0.358663 -0.353562 -0.342722 -0.339352 -0.327384 -0.326527 -0.319179 -0.306307 -0.299555 -0.292095 -0.269865 -0.243440 -0.228605 -0.220764 -0.217001 -0.199124 -0.186499 -0.169840 -0.054628 -0.053054 -0.016083 -0.006623 0.042989 0.047671 0.072227 0.076315 0.088814 0.094898 0.100780 0.110567 0.120847 0.125612 0.130006 0.137930 0.140340 0.150603 0.153047 0.153617 0.160574 0.167967 0.171403 0.189960 0.195950 0.202698 0.205071 0.214711 0.217566 0.223852 0.234043 0.255426 0.262675 0.267186 0.279827 0.286198 0.294003 0.296157 0.297847 0.309200 0.317015 0.323500 0.330470 0.337167 0.341606 0.345892 0.353388 0.365708 0.366629 0.382703 0.386668 0.395976 0.400734 0.403081 0.405446 0.414878 0.417891 0.432293 0.436181 0.439798 0.448453 0.466577 0.481298 0.488487 0.511611 0.522050 0.539725 0.542858 0.551204 0.561200 0.580872 0.597791 0.611343 0.614734 0.624811 0.633102 0.657618 0.679319 0.687054 0.700943 0.712853 0.740966 0.755857 0.779483 0.791631 0.810293 0.821919 0.832338 0.855393 0.861577 0.907296 0.915936 0.937741 0.941080 0.954668 0.964184 0.971190 0.987520 1.018027 1.034457 1.038677 1.056636 1.061101 1.078921 1.104932 1.109515 1.131856 1.161133 1.165253 1.170286 1.196845 1.228597 1.242098 1.278232 1.321518 1.344015 1.374220 1.416562 1.457677 1.493104 1.516021 1.606045 5.874343 5.904728 5.909441 8.801854 22.285388 22.412271 22.435183 22.514502 22.520697 22.563696 22.620795 22.632624 22.641650 22.675612 22.764917 31.470095 31.490232 31.542179 31.586899 31.607786 217.702948 137.016896 22.045038 22.045944 22.045350 22.046176 22.047867 15.960468 15.960801 15.956761 15.955852 15.960935 15.954539 15.955200 15.954184 15.954647 15.956829 15.956478 21.398067 20.479083 20.497473 20.497563 1.820567 1.894764 1.784746 2.024423 2.058668 2.209969 2.047767 1.620988 1.619653 2.036127 1.351432 1.668122 1.464038 1.733813 1.492125 1.516645 1.404832 1.436767 1.557841 1.452810 1.369487 1.357521 1.571652 1.385279 1.231905 1.206430 1.645275 1.169445 1.217192 1.147726 1.710504 1.109245 1.338598 1.350082 1.297116 1.231359 1.255106 1.741994 2.379419 1.150059 1.742808 1.769380 1.879013 1.711226 1.838922 1.753441 1.602748 1.409017 2.651397 1.984649 1.519017 1.994373 1.565087 1.680141 1.289513 1.164705 1.344737 1.112978 1.319018 1.717795 1.241855 1.347609 1.256186 0.974704 1.401077 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57.407316 57.412814 57.408211 57.394380 57.384211 57.387569 57.396062 57.383943 80.072305 80.073894 80.070918 80.068349 80.070603 561.914400 1.156804867794D+03 PT8598.300S 2017-10-19T10:07:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl N N N N N 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 -0.012976 -0.327362 -0.062856 -0.587337 -0.565112 -0.311325 -0.101125 0.431011 0.092751 -0.695027 -0.708696 -0.325315 -0.351054 0.067930 -0.191491 -0.195572 -0.170827 0.178993 0.199941 0.233468 0.213314 0.214325 0.217675 0.244661 0.263595 0.260743 0.254032 0.255364 0.302993 0.319727 0.311135 0.297881 0.246537 0.00000 -13.94083 -10.01440 -9.99146 -9.97234 -9.95738 -9.93858 -9.92536 -9.92530 -9.92253 -9.92246 -9.88826 -9.88262 -9.18296 -7.00869 -6.99503 -6.99464 -0.92466 -0.86348 -0.82318 -0.80563 -0.79658 -0.75777 -0.75427 -0.70218 -0.69577 -0.66489 -0.61825 -0.59890 -0.57079 -0.56628 -0.52963 -0.51480 -0.50532 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5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74383 1.22402 0.97456 1.01044 1.08776 0.92748 1.78522 1.80222 1.80011 0.22872 0.22771 0.22765 0.69963 0.91269 0.88829 0.63101 0.96781 0.91712 1.15908 0.83109 0.80478 0.78461 0.95330 1.03284 1.12342 0.10382 0.22518 0.33800 1.15955 0.83060 0.84890 0.78096 0.90412 1.03985 1.03715 -0.01121 0.32418 0.34643 1.15903 0.83137 0.81551 0.74150 1.01437 1.04519 1.10244 0.24707 0.31785 0.40012 1.15912 0.83126 0.82183 0.74120 0.98182 1.06221 1.09895 0.21928 0.32441 0.41846 1.15974 0.83047 0.87735 0.78155 1.03702 0.92523 0.97759 0.34521 0.16054 0.30769 1.17440 0.81419 0.73356 0.56035 0.83620 0.83728 0.90117 0.03550 0.07127 0.13109 1.17437 0.81395 0.76018 0.38469 0.81909 0.86015 0.88755 -0.11591 0.09387 -0.04800 1.17443 0.81450 0.78154 0.16025 0.88510 0.81782 0.82418 -0.02193 0.07776 0.12420 1.17427 0.81431 0.72731 0.67723 0.91837 0.87748 0.90434 0.22045 0.16307 0.20068 1.17427 0.81427 0.72717 0.68830 0.87061 0.90855 0.92282 0.14675 0.20434 0.23311 1.17441 0.81401 0.75747 0.52817 0.88927 0.82142 0.89632 0.02868 0.19355 0.19543 1.17441 0.81401 0.75773 0.52750 0.90616 0.81977 0.88093 0.10238 0.19714 0.11882 1.17449 0.81443 0.78698 0.15027 0.88192 0.82249 0.80282 0.09698 0.12401 0.18377 1.17438 0.81410 0.75334 0.52515 0.91161 0.83583 0.87087 0.09724 0.19005 0.02659 1.17438 0.81410 0.75338 0.52408 0.88851 0.82464 0.90519 -0.00813 0.15141 0.17227 1.17452 0.81399 0.75180 0.65576 0.76493 0.86763 0.89479 -0.01021 0.15310 0.04883 0.51775 0.31570 0.50986 0.28086 0.51194 0.27343 0.50847 0.26407 0.50927 0.27703 0.51075 0.28759 0.51031 0.26179 0.51203 0.23313 0.51201 0.23128 0.51113 0.23314 0.51113 0.23280 0.49296 0.17731 0.48599 0.16892 0.49675 0.20774 0.44567 0.14093 0.50511 0.27445 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 Cl N N N N N 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 -0.056284 -0.356134 -0.260525 -0.674464 -0.658544 -0.402377 -0.095017 0.370054 0.362151 -0.677517 -0.690204 -0.298730 -0.298840 0.161835 -0.199155 -0.199831 -0.115141 0.166557 0.209282 0.214624 0.227464 0.213703 0.201665 0.227900 0.254836 0.256711 0.255733 0.256068 0.329736 0.345092 0.295508 0.413398 0.220446 0.00000 -1.36979199e+00 9.11694616e-01 2.78954800e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4817 2.3173 0.7090 4.2420 -115.6846 -102.4476 -102.6933 2.0111 -2.2695 2.6251 -8.7428 4.4942 4.2485 2.0111 -2.2695 2.6251 -162.4531 -8.2062 -69.9796 -50.2841 18.8924 -47.7632 -36.3422 -19.0280 -34.2063 -25.8945 -6377.6485 -1080.0714 -1032.8070 214.2967 -883.2528 257.9777 -9.3757 -736.9736 -89.4654 -1190.6676 -1213.4698 -293.3122 -51.3106 -239.6967 75.2612 0 -1161.5728099 6.636E-9 1.72E-5 -6.5000269,3.3413584,3.1586684,1.4951832,-1.6873137,1.9516809 C01[X(C11H16Cl1N5)] -1.369792 0.9116946 0.2789548 @ 0.000022642 -0.000003983 0.000015944 0.000051181 0.000005213 0.000010629 0.000026168 -0.000045006 -0.000037678 -0.000000645 0.000006272 -0.000009211 -0.000060953 0.000040361 0.000009303 -0.000042882 -0.000007285 -0.000009411 -0.000030606 0.000046439 0.000008855 -0.000028121 0.000015395 0.000001497 -0.000021996 0.000013009 0.000028483 0.000010845 -0.000007962 0.000004599 0.000023399 0.000004302 0.000001913 0.000022209 -0.000002710 -0.000004810 -0.000013707 -0.000011494 0.000004913 0.000033609 -0.000026184 -0.000014243 -0.000003750 -0.000002918 -0.000001482 0.000011545 -0.000001403 0.000007170 -0.000029779 -0.000012304 -0.000003097 -0.000002577 -0.000000247 -0.000006667 0.000001467 0.000008096 -0.000004107 0.000005305 0.000000784 -0.000000817 0.000002189 0.000003748 -0.000003079 -0.000001926 0.000003611 -0.000005890 -0.000003923 0.000007316 -0.000003820 -0.000004497 0.000002583 -0.000001951 -0.000002324 -0.000004451 0.000006373 0.000000425 0.000000728 0.000001318 0.000001360 -0.000006000 0.000003249 -0.000006083 -0.000006878 0.000003147 0.000001487 0.000006464 0.000003118 0.000001640 -0.000002794 0.000007130 0.000008784 0.000009437 0.000004358 0.000033752 -0.000033449 -0.000018652 -0.000004240 0.000001309 0.000002918 237.60419999999988 AuxInfo=1/0/N:10,11,15,16,12,13,7,17,8,14,9,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,16.2/rA:33ClNN2NNN2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s2;s2s3s4;s7;s7;s8;s8;s2s5s6;s12;s13;s1s15s16;s7;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s4;s4;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000192152 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H16ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.60419999999988 0 1 AuxInfo=1/0/N:10,11,15,16,12,13,7,17,8,14,9,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,16.2/rA:33ClNN2NNN2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s2;s2s3s4;s7;s7;s8;s8;s2s5s6;s12;s13;s1s15s16;s7;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s4;s4;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24831.inp" -scrdir="/scratch/" chk=000192152-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 000192152 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 35 14 14 14 14 14 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 34.9688527 14.0030740 14.0030740 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 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 3 2 2 2 2 2 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 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| 0.000131 0.000037 0.080329 0.029726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.036711e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1288.3920968284 210 484 210 67 67 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 0 237.60419999999988 AuxInfo=1/0/N:10,11,15,16,12,13,7,17,8,14,9,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,16.2/rA:33ClNN2NNN2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s2;s2s3s4;s7;s7;s8;s8;s2s5s6;s12;s13;s1s15s16;s7;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s4;s4;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.080336 0.000000 8.183212 2.387504 0.000000 6.372655 2.367027 2.404728 0.000000 8.191037 2.382171 2.584252 4.238161 0.000000 6.329438 2.340542 4.249590 4.693337 2.446284 0.000000 9.165135 3.757361 1.480089 2.879790 3.945512 5.728506 0.000000 4.625763 1.454698 3.697547 2.707046 3.687413 2.635437 4.918764 0.000000 6.873241 1.421558 1.321290 1.394261 2.856517 3.686750 2.440356 2.480382 0.000000 9.518180 4.480705 2.498255 3.401682 4.772289 6.455610 1.552693 5.506995 3.214931 0.000000 10.495019 4.793490 2.450235 4.313974 4.262769 6.415889 1.542555 6.097654 3.666864 2.549610 0.000000 4.106102 2.483073 4.508759 3.328952 4.530132 3.311894 5.634326 1.413398 3.324990 5.865409 6.936777 0.000000 4.106116 2.484408 4.557428 3.351502 4.522557 3.234958 5.692558 1.413410 3.358008 6.493269 6.783979 2.448428 0.000000 6.836898 1.449238 2.947708 3.750655 1.380034 1.319298 4.427546 2.451210 2.554362 5.202694 5.107431 3.325052 3.293099 0.000000 2.793595 3.779560 5.837715 4.327231 5.859307 4.307575 6.890971 2.451205 4.591298 7.089504 8.239264 1.412399 2.833824 4.579236 0.000000 2.793815 3.780462 5.875630 4.344738 5.853399 4.248321 6.938971 2.451289 4.615432 7.620635 8.110109 2.834034 1.412321 4.555933 2.465415 0.000000 1.825123 4.255244 6.390055 4.730631 6.392837 4.676849 7.436689 2.800642 5.091574 7.856241 8.732538 2.425846 2.425775 5.055033 1.408664 1.408832 0.000000 8.954475 4.052615 2.154700 2.624808 4.670874 6.190828 1.118740 5.005925 2.665610 2.181410 2.154400 5.787160 5.565084 4.946328 6.914739 6.728654 7.303298 0.000000 10.367487 5.518955 3.457829 4.190026 5.786052 7.535328 2.202876 6.503694 4.192126 1.105865 2.802255 6.859533 7.414171 6.268999 8.025828 8.507946 8.756358 2.512397 0.000000 8.728980 4.239761 2.779620 2.903481 5.012622 6.320152 2.216514 5.028832 3.034147 1.105657 3.523224 5.186833 6.060450 5.163449 6.316308 7.056170 7.142463 2.563012 1.794055 0.000000 9.939647 4.666946 2.750226 4.097754 4.529950 6.355020 2.185997 5.793314 3.611949 1.104690 2.790726 6.066388 6.909568 5.127170 7.359560 8.073393 8.243719 3.097645 1.793163 1.784370 0.000000 10.883646 4.964008 2.701848 4.888574 3.971438 6.303382 2.182378 6.357004 4.019537 2.803133 1.105293 7.114203 7.178469 5.019109 8.480417 8.534738 9.086169 3.081322 3.164277 3.817172 2.589391 0.000000 11.290880 5.781591 3.422297 4.975837 5.363650 7.500660 2.195216 7.022134 4.555843 2.795948 1.105508 7.812719 7.678860 6.188400 9.077296 8.961505 9.567909 2.493190 2.593536 3.820363 3.139022 1.794360 0.000000 10.466139 4.785249 2.697446 4.514540 4.154290 6.250867 2.190157 6.079612 3.803806 3.513647 1.103939 7.097296 6.573210 4.997362 8.368816 7.926053 8.706434 2.500095 3.814290 4.376752 3.804926 1.788492 1.795544 0.000000 4.972981 2.694250 4.369329 3.523009 4.398162 3.516599 5.449387 2.171053 3.371923 5.439767 6.747989 1.094285 3.435545 3.386504 2.179553 3.928096 3.423659 5.767269 6.452165 4.736094 5.489676 6.798920 7.606579 7.054569 0.000000 4.973130 2.696001 4.458931 3.563866 4.382394 3.383543 5.557568 2.170695 3.430868 6.583851 6.468979 3.435220 1.094202 3.328321 3.927712 2.179519 3.423587 5.369742 7.461543 6.312206 7.036519 6.918300 7.363598 6.091811 4.331143 0.000000 2.921867 4.665896 6.605976 5.100600 6.637584 5.096978 7.600717 3.446767 5.409087 7.608039 8.989273 2.185297 3.927331 5.405317 1.093590 3.452394 2.178318 7.666582 8.519718 6.752832 7.819298 9.180050 9.795698 9.211628 2.525021 5.021165 0.000000 2.922204 4.667163 6.665055 5.126906 6.628306 5.008313 7.677457 3.446840 5.445250 8.465650 8.779697 3.927499 2.185290 5.370374 3.452346 1.093550 2.178463 7.368815 9.308613 7.940820 8.976497 9.268476 9.605866 8.492771 5.021523 2.525219 4.349355 0.000000 7.131030 3.300115 2.648478 1.014862 4.897712 5.640111 2.555760 3.719128 2.087307 2.941699 4.013040 4.253227 4.287940 4.611612 5.184114 5.212833 5.581197 2.041187 3.521844 2.457674 3.838062 4.720314 4.475196 4.322174 4.353591 4.417126 5.880346 5.925117 0.000000 5.407975 2.548751 3.312682 1.016739 4.759856 4.695937 3.895403 2.299027 2.111000 4.350698 5.311789 2.799541 2.746526 3.996284 3.554649 3.512798 3.832997 3.575739 5.117282 3.721998 5.020344 5.879803 5.974255 5.443951 3.233659 3.155796 4.356183 4.296010 1.752526 0.000000 8.865875 3.316749 3.503239 5.254209 1.016416 2.721221 4.767351 4.513679 3.872255 5.564595 4.846000 5.301694 5.277695 2.071855 6.584985 6.565528 7.106815 5.547557 6.544267 5.885033 5.192008 4.390746 5.930823 4.675993 5.137377 5.090841 7.328665 7.297699 5.903726 5.757420 0.000000 8.539188 2.473875 1.687741 3.744914 1.056269 3.328230 2.935665 3.919338 2.368318 3.815919 3.227677 4.772697 4.793620 2.072161 6.150487 6.166829 6.715324 3.732397 4.789099 4.181161 3.624189 2.980104 4.323842 3.222975 4.587980 4.625630 6.925239 6.950801 4.231664 4.450510 1.840359 0.000000 7.154190 3.256983 4.858083 5.623169 2.608519 1.035940 6.326754 3.671262 4.508904 7.064592 6.824755 4.272061 4.199647 1.967454 5.218885 5.159379 5.583811 6.883926 8.139495 7.032721 6.842351 6.579632 7.927500 6.617214 4.370181 4.239828 5.935883 5.843204 6.534243 5.697005 2.473931 3.634367 0.000000 C11H16ClN5 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 0 237.60419999999988 AuxInfo=1/0/N:10,11,15,16,12,13,7,17,8,14,9,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,16.2/rA:33ClNN2NNN2CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s2;s2s3s4;s7;s7;s8;s8;s2s5s6;s12;s13;s1s15s16;s7;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s4;s4;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8824667 0.1901624 0.1698493 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= 9591 NPrTT= 47990 LenC2= 8482 LenP2D= 27462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.37D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 201 201 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1161.16805409703 -1160.56883352502 0.599220572009 -1161.21559936180 -0.646765836778 -1161.48269055843 -0.267091196632 -1161.52207459357 -0.039384035135 -1161.56940362716 -0.047329033596 -1161.57227898562 -0.002875358453 -1161.57277204445 -0.000493058837 -1161.57284095956 -0.000068915101 -1161.57284468447 -0.000003724915 -1161.57281768370 0.000027000766 -1161.57281774060 -0.000000056898 -1161.57281795477 -0.000000214169 -1161.57281804318 -0.000000088411 -1161.57281807982 -0.000000036636 -1161.57281808078 -0.000000000960 -1161.57281808081 -0.000000000029 -1161.57281808084 -0.000000000036 -1161.57281808 18 1.156804922398e+03 -5.302928283483e+03 1.696158446176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139772. 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= 22155 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= 9.58D-15 1.00D-09 XBig12= 4.14D+02 8.89D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 1.38D+02 2.38D+00. 99 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 5.50D-01 1.62D-01. 99 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 5.52D-04 4.56D-03. 69 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 9.95D-08 2.63D-05. 9 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 6.13D-12 3.02D-07. 1 vectors produced by pass 6 Test12= 9.58D-15 1.00D-09 XBig12= 1.75D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 475 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.443 -6.753 141.514 -0.676 -1.944 123.209 415.559 -20.112 231.414 -3.211 -4.843 234.332 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2199.600S 2017-10-19T10:17:14.000+02:00 -100.70392 -14.03950 -14.02233 -13.97882 -13.97108 -13.94082 -10.01440 -9.99146 -9.97234 -9.95739 -9.93858 -9.92536 -9.92530 -9.92253 -9.92246 -9.88826 -9.88262 -9.18295 -7.00868 -6.99502 -6.99463 -0.92466 -0.86347 -0.82318 -0.80563 -0.79658 -0.75777 -0.75427 -0.70219 -0.69577 -0.66489 -0.61825 -0.59890 -0.57079 -0.56627 -0.52963 -0.51480 -0.50532 -0.48378 -0.45689 -0.45112 -0.44267 -0.43745 -0.42444 -0.40322 -0.39515 -0.39327 -0.39182 -0.38122 -0.35866 -0.35356 -0.34272 -0.33935 -0.32738 -0.32653 -0.31918 -0.30631 -0.29955 -0.29209 -0.26987 -0.24344 -0.22860 -0.22076 -0.21700 -0.19912 -0.18650 -0.16984 -0.05462 -0.05306 -0.01608 -0.00662 0.04299 0.04767 0.07223 0.07631 0.08882 0.09490 0.10078 0.11055 0.12085 0.12561 0.12999 0.13792 0.14034 0.15059 0.15304 0.15361 0.16056 0.16796 0.17140 0.18995 0.19595 0.20268 0.20511 0.21469 0.21756 0.22384 0.23405 0.25544 0.26266 0.26713 0.27981 0.28610 0.29400 0.29614 0.29780 0.30918 0.31702 0.32350 0.33047 0.33714 0.34159 0.34588 0.35336 0.36569 0.36664 0.38269 0.38667 0.39598 0.40073 0.40307 0.40545 0.41488 0.41788 0.43228 0.43617 0.43981 0.44845 0.46655 0.48128 0.48851 0.51161 0.52205 0.53972 0.54288 0.55122 0.56122 0.58090 0.59778 0.61133 0.61473 0.62482 0.63308 0.65761 0.67930 0.68706 0.70100 0.71286 0.74096 0.75585 0.77953 0.79165 0.81029 0.82193 0.83232 0.85539 0.86158 0.90726 0.91593 0.93776 0.94107 0.95466 0.96417 0.97117 0.98752 1.01801 1.03446 1.03868 1.05664 1.06109 1.07893 1.10492 1.10948 1.13185 1.16113 1.16525 1.17030 1.19686 1.22862 1.24211 1.27825 1.32154 1.34402 1.37420 1.41652 1.45770 1.49311 1.51597 1.60600 5.87437 5.90471 5.90944 8.80186 22.28539 22.41228 22.43518 22.51450 22.52069 22.56369 22.62079 22.63262 22.64164 22.67561 22.76492 31.47010 31.49024 31.54218 31.58690 31.60779 217.70296 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 Cl N N N N N 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 -0.056262 -0.356002 -0.260316 -0.674357 -0.658497 -0.402315 -0.095377 0.369947 0.361964 -0.677506 -0.690101 -0.298737 -0.298766 0.161726 -0.199192 -0.199821 -0.115194 0.166626 0.209299 0.214618 0.227476 0.213712 0.201672 0.227903 0.254822 0.256757 0.255746 0.256087 0.329708 0.345094 0.295506 0.413359 0.220423 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 Cl N N N N N C C C C C C C C C C C -0.056262 -0.356002 -0.260316 0.000444 0.050368 -0.181892 0.071248 0.369947 0.361964 -0.026113 -0.046814 -0.043915 -0.042009 0.161726 0.056555 0.056266 -0.115194 0.00000 -1.30660609e+00 -1.01981476e+00 -1.94625575e-01 2.47443135e+02 -6.75293220e+00 1.41514041e+02 -6.75841757e-01 -1.94397039e+00 1.23209033e+02 -16.2133 -7.8946 -0.5189 0.0010 0.0016 0.0020 14.7353 26.2070 42.1148 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 11.5325 25.8468 42.0259 59.2241 66.5788 99.6691 124.7678 135.1695 169.5185 200.1295 210.3948 244.0000 259.9044 280.5980 348.3824 357.6150 371.6654 384.8496 396.7513 403.3089 413.4070 415.3976 435.9248 447.5162 469.9897 496.6791 506.7920 578.6804 621.8778 660.0745 676.3085 682.8078 711.6882 713.7516 738.9067 821.7148 822.8503 824.6677 906.7815 917.1510 917.3924 943.7347 946.0735 962.9012 968.0919 1000.9162 1030.0264 1066.7435 1067.7743 1097.5171 1100.3838 1130.9364 1132.8740 1143.9929 1172.2806 1183.1383 1270.5036 1282.9612 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