Gaussian 09 GINC-KIMIK2076 CBGUSER 000220765 EM64L-G09RevD.01 5-Dec-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 249.61489999999986 0 1 AuxInfo=1/0/N:12,16,17,13,14,15,10,18,11,7,9,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28ClNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s2s5s7;s3s6s7;s2s4;s3;s2;s11;s11;s5s6;s13;s14;s1s16s17;s10;s3;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14712.inp" -scrdir="/scratch/" chk=000220765.chk nprocshared=4 mem=3GB #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 000220765 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 8 10 12 9 11 20 7 10 8 15 9 15 8 9 19 13 14 21 22 23 16 24 17 25 26 18 27 18 28 1.7245 1.394 1.4275 1.4653 1.3864 1.4291 1.0317 1.4011 1.3419 1.3779 1.3516 1.368 1.3804 1.4409 1.4358 1.0812 1.4158 1.4056 1.1085 1.1018 1.1084 1.3925 1.0891 1.3958 1.0961 1.1042 1.3982 1.0907 1.396 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 9 9 11 7 8 9 4 4 8 2 2 5 3 3 6 2 2 4 3 3 13 2 2 2 21 21 22 11 11 16 11 11 17 5 5 6 13 13 18 14 14 18 1 1 16 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 12 12 11 20 20 10 15 15 8 9 9 5 7 7 6 7 7 4 19 19 13 14 14 21 22 23 22 23 23 16 24 24 17 25 25 6 26 26 18 27 27 18 28 28 16 17 17 106.5295 125.8616 127.609 128.7479 115.1752 116.077 105.7906 113.3596 119.1897 110.0563 132.8186 117.1252 130.1113 105.611 124.2777 123.0282 118.5261 118.4456 112.0126 122.1177 125.8697 115.6796 124.112 120.2084 110.4521 111.1923 110.4598 108.7322 107.1542 108.7371 119.908 120.7399 119.3521 119.658 121.1008 119.2412 127.6022 117.3188 115.079 119.0639 120.4527 120.4834 119.4468 120.0672 120.486 119.0372 119.2479 121.7149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 12 8 8 12 12 8 8 8 10 10 10 11 11 20 20 9 9 20 20 10 10 7 7 15 15 8 8 15 15 9 9 4 4 9 9 4 4 8 8 3 3 14 14 3 3 13 13 11 11 24 24 11 11 25 25 13 13 27 27 14 14 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 11 11 11 11 7 7 10 10 8 8 15 15 9 9 15 15 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 7 5 7 4 19 4 19 21 22 23 21 22 23 6 7 6 7 13 14 13 14 8 9 2 19 2 7 6 26 3 7 5 26 2 5 2 5 3 6 3 6 16 24 16 24 17 25 17 25 18 27 18 27 18 28 18 28 1 17 1 17 1 16 1 16 179.9982 0.0054 -0.0265 179.9807 -0.0049 179.9974 -179.9795 0.0227 58.9009 179.7117 -59.4662 -121.1291 -0.3183 120.5039 -0.0017 -179.9997 179.9904 -0.0076 179.989 -0.0142 -0.003 179.9937 0.0016 -179.9968 0.002 179.9996 -179.9942 -0.0026 0.0008 -179.9976 179.9975 -0.0045 0.0028 -179.9988 -0.0045 -179.9978 179.9942 0.0008 -0.0007 -179.9988 -179.999 0.0029 -179.9996 0.0007 0.0036 -179.9962 179.9988 -0.0001 -0.0046 179.9964 -0.0005 179.9996 179.9993 -0.0007 0.0026 -179.9962 -179.9984 0.0027 179.9978 -0.0016 -0.0022 179.9984 -179.9989 0.0005 -0.0001 179.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7455 LenP2D= 24535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.79D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00828 0.01225 0.01307 0.01576 0.01582 0.01653 0.01693 0.01729 0.01762 0.01823 0.01873 0.01875 0.01930 0.01963 0.02035 0.02079 0.02115 0.02115 0.02126 0.02138 0.02143 0.02156 0.02159 0.07421 0.07525 0.13598 0.15639 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16061 0.16101 0.18211 0.21918 0.22437 0.23226 0.23517 0.24097 0.24716 0.24983 0.25000 0.25000 0.25073 0.25653 0.28164 0.32765 0.32783 0.33214 0.33484 0.33939 0.34533 0.34714 0.34862 0.34934 0.35903 0.36508 0.36717 0.39139 0.40210 0.40986 0.41656 0.42605 0.43092 0.44127 0.44435 0.45449 0.46070 0.46336 0.47290 0.47957 0.49600 0.51706 0.53658 0.54626 0.59069 RFO step: Lambda=-1.11795311D-06. 1 2 0.00077567 0.00000038 0.00000022 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 3.45129 2.64357 2.65134 2.77391 2.60912 2.67685 1.93872 2.65496 2.54781 2.58135 2.57904 2.59363 2.59515 2.68264 2.69837 2.05640 2.68915 2.68727 2.08363 2.08167 2.08371 2.66109 2.07329 2.66583 2.06225 2.06704 2.66204 2.06669 2.65928 2.06744 1.85415 2.19522 2.23382 2.28677 1.96920 2.02721 1.81031 1.94630 2.06669 1.94308 2.29916 2.04095 2.24296 1.83772 2.20251 2.14976 2.06522 2.06820 1.97953 2.12476 2.17890 2.04386 2.15543 2.08390 1.92422 1.90604 1.92462 1.90814 1.89253 1.90814 2.10762 2.09645 2.07912 2.09086 2.07711 2.11521 2.24174 2.02740 2.01405 2.07504 2.10323 2.10491 2.09075 2.09236 2.10007 2.07955 2.08543 2.11820 -3.14061 -0.00019 -0.00034 3.14008 0.00017 -3.14154 -3.14006 0.00141 1.03985 3.13668 -1.04943 -2.10335 -0.00652 2.09056 0.00065 -3.13992 3.14026 -0.00030 3.13792 -0.00360 -0.00165 3.14002 -0.00006 3.14005 -0.00007 -3.14154 3.14012 -0.00007 -0.00025 3.14156 -3.14069 -0.00013 0.00036 -3.14145 0.00016 3.14062 -3.14019 0.00027 0.00042 -3.14020 3.14047 -0.00015 -3.14112 0.00023 0.00040 -3.14143 3.14127 -0.00003 -0.00025 -3.14155 -0.00012 3.14139 -3.14147 0.00004 -0.00019 3.14125 3.14111 -0.00064 -3.14152 -0.00033 0.00015 3.14135 -3.14151 0.00048 0.00024 -3.14096 -0.00014 0.00005 -0.00005 -0.00012 -0.00002 0.00023 -0.00006 0.00001 -0.00001 0.00000 0.00007 0.00001 -0.00023 0.00001 -0.00002 0.00001 -0.00005 -0.00012 0.00002 -0.00002 0.00002 0.00018 -0.00002 0.00008 0.00001 0.00003 -0.00009 -0.00005 0.00006 -0.00006 0.00014 -0.00019 0.00005 -0.00008 0.00009 0.00000 0.00019 0.00009 0.00006 -0.00011 0.00011 -0.00001 0.00012 -0.00003 -0.00008 -0.00001 0.00000 0.00001 -0.00019 0.00017 0.00002 -0.00010 -0.00002 0.00012 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00006 0.00001 0.00005 -0.00001 0.00002 0.00000 -0.00007 0.00002 0.00006 -0.00009 0.00004 0.00005 -0.00011 0.00008 0.00003 -0.00004 -0.00010 0.00014 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00004 0.00010 0.00002 -0.00003 0.00014 0.00003 -0.00004 -0.00001 -0.00003 -0.00004 -0.00010 -0.00008 0.00021 0.00001 -0.00007 -0.00005 -0.00012 0.00006 -0.00001 0.00006 0.00009 -0.00007 0.00002 0.00003 0.00004 -0.00015 -0.00009 -0.00008 -0.00009 -0.00005 -0.00007 0.00012 -0.00030 0.00015 0.00015 -0.00008 -0.00004 -0.00002 0.00005 -0.00002 -0.00003 0.00007 -0.00003 -0.00004 -0.00014 0.00012 0.00002 0.00011 0.00008 -0.00019 0.00006 -0.00010 0.00004 0.00001 0.00011 0.00001 -0.00003 -0.00009 -0.00002 -0.00003 -0.00004 0.00007 0.00003 0.00000 -0.00002 0.00011 -0.00006 -0.00005 -0.00009 0.00009 0.00000 -0.00011 0.00011 0.00000 -0.00007 -0.00009 0.00016 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00006 -0.00002 0.00003 -0.00004 0.00000 0.00005 0.00002 0.00004 0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00031 0.00012 -0.00017 -0.00037 0.00000 0.00064 -0.00016 0.00004 -0.00001 -0.00001 0.00014 0.00005 -0.00051 0.00000 -0.00005 0.00006 -0.00012 -0.00024 0.00007 -0.00006 0.00007 0.00042 -0.00004 0.00020 -0.00001 0.00007 -0.00018 -0.00013 0.00015 -0.00018 0.00064 -0.00081 0.00017 -0.00014 0.00036 -0.00023 0.00084 0.00040 0.00026 -0.00045 0.00044 0.00002 0.00042 -0.00014 -0.00029 0.00009 -0.00008 -0.00001 -0.00090 0.00092 -0.00002 -0.00050 0.00004 0.00046 -0.00014 0.00017 -0.00016 0.00014 -0.00015 0.00014 -0.00023 -0.00001 0.00024 -0.00005 0.00006 -0.00001 -0.00038 0.00005 0.00033 -0.00034 0.00013 0.00021 -0.00046 0.00041 0.00005 -0.00019 -0.00043 0.00062 0.00031 0.00058 0.00002 0.00029 -0.00077 -0.00019 -0.00048 0.00011 -0.00022 -0.00002 0.00017 -0.00057 -0.00037 -0.00018 0.00008 -0.00009 -0.00002 -0.00018 -0.00029 -0.00034 -0.00019 -0.00024 -0.00020 -0.00015 0.00060 0.00000 0.00029 -0.00004 0.00015 -0.00025 -0.00008 0.00009 -0.00018 0.00022 -0.00025 0.00002 -0.00029 -0.00003 0.00010 -0.00005 0.00016 0.00001 -0.00001 -0.00007 0.00004 -0.00002 0.00006 -0.00006 0.00001 -0.00011 -0.00007 -0.00002 -0.00001 0.00004 -0.00003 -0.00006 0.00009 0.00006 0.00009 0.00005 0.00005 0.00000 -0.00004 0.00001 -0.00001 0.00004 -0.00052 0.00008 -0.00007 -0.00035 -0.00002 0.00078 -0.00013 0.00000 -0.00003 -0.00005 0.00010 -0.00005 -0.00059 0.00021 -0.00004 -0.00001 -0.00017 -0.00037 0.00012 -0.00007 0.00012 0.00051 -0.00012 0.00021 0.00003 0.00011 -0.00033 -0.00022 0.00007 -0.00027 0.00059 -0.00088 0.00029 -0.00043 0.00052 -0.00008 0.00076 0.00036 0.00024 -0.00041 0.00042 -0.00001 0.00050 -0.00017 -0.00033 -0.00005 0.00004 0.00001 -0.00078 0.00099 -0.00021 -0.00044 -0.00006 0.00050 -0.00012 0.00028 -0.00015 0.00012 -0.00024 0.00012 -0.00026 -0.00005 0.00031 -0.00003 0.00006 -0.00003 -0.00026 -0.00001 0.00028 -0.00043 0.00022 0.00021 -0.00057 0.00053 0.00005 -0.00026 -0.00053 0.00078 0.00028 0.00055 0.00001 0.00028 -0.00074 -0.00018 -0.00046 0.00010 -0.00028 -0.00004 0.00020 -0.00061 -0.00037 -0.00013 0.00010 -0.00005 0.00000 -0.00015 -0.00027 -0.00032 -0.00017 -0.00021 -0.00020 -0.00013 0.00058 0.00000 0.00028 -0.00004 0.00015 -0.00023 -0.00008 0.00007 -0.00018 0.00021 -0.00023 0.00003 -0.00029 -0.00003 0.00008 -0.00006 0.00016 0.00002 -0.00001 -0.00007 0.00003 -0.00003 0.00006 -0.00004 0.00001 -0.00009 -0.00005 -0.00002 0.00000 0.00004 -0.00003 -0.00005 0.00008 0.00005 0.00009 0.00004 0.00005 0.00001 -0.00005 0.00000 -0.00002 0.00003 3.45078 2.64366 2.65127 2.77356 2.60910 2.67763 1.93859 2.65496 2.54778 2.58130 2.57915 2.59358 2.59457 2.68285 2.69833 2.05639 2.68898 2.68690 2.08376 2.08160 2.08383 2.66161 2.07318 2.66604 2.06227 2.06715 2.66171 2.06647 2.65935 2.06717 1.85474 2.19434 2.23411 2.28634 1.96972 2.02712 1.81107 1.94666 2.06692 1.94267 2.29958 2.04094 2.24346 1.83755 2.20217 2.14972 2.06526 2.06820 1.97874 2.12575 2.17869 2.04342 2.15537 2.08440 1.92410 1.90632 1.92447 1.90825 1.89229 1.90826 2.10736 2.09640 2.07943 2.09083 2.07717 2.11518 2.24147 2.02738 2.01433 2.07461 2.10345 2.10512 2.09018 2.09288 2.10012 2.07930 2.08490 2.11899 -3.14033 0.00036 -0.00033 3.14036 -0.00057 3.14147 -3.14052 0.00151 1.03957 3.13664 -1.04923 -2.10396 -0.00689 2.09042 0.00075 -3.13997 3.14026 -0.00046 3.13764 -0.00391 -0.00182 3.13981 -0.00026 3.13993 0.00051 -3.14154 3.14040 -0.00012 -0.00010 3.14133 -3.14077 -0.00005 0.00019 -3.14125 -0.00007 3.14065 -3.14049 0.00023 0.00051 -3.14026 3.14063 -0.00013 -3.14113 0.00016 0.00043 -3.14146 3.14132 -0.00008 -0.00023 3.14155 -0.00017 3.14137 -3.14147 0.00008 -0.00021 3.14120 3.14118 -0.00059 -3.14144 -0.00029 0.00021 3.14136 -3.14156 0.00048 0.00022 -3.14093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000063 0.002829 0.000776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.147710e-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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 8 10 12 9 11 20 7 10 8 15 9 15 8 9 19 13 14 21 22 23 16 24 17 25 26 18 27 18 28 1.8263 1.3989 1.403 1.4679 1.3807 1.4165 1.0259 1.4049 1.3482 1.366 1.3648 1.3725 1.3733 1.4196 1.4279 1.0882 1.423 1.422 1.1026 1.1016 1.1027 1.4082 1.0971 1.4107 1.0913 1.0938 1.4087 1.0936 1.4072 1.094 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0002|-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 = 0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 8 10 9 9 11 7 8 9 4 4 8 2 2 5 3 3 6 2 2 4 3 3 13 2 2 2 21 21 22 11 11 16 11 11 17 5 5 6 13 13 18 14 14 18 1 1 16 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 12 12 11 20 20 10 15 15 8 9 9 5 7 7 6 7 7 4 19 19 13 14 14 21 22 23 22 23 23 16 24 24 17 25 25 6 26 26 18 27 27 18 28 28 16 17 17 106.2348 125.7767 127.9884 131.0225 112.827 116.1504 103.7231 111.5146 118.4124 111.3301 131.7321 116.9377 128.5122 105.2935 126.1942 123.1724 118.3287 118.4989 113.4184 121.7396 124.842 117.1045 123.4969 119.3987 110.2497 109.2079 110.2723 109.3281 108.434 109.3285 120.7575 120.1175 119.125 119.7974 119.0098 121.1928 128.4421 116.1612 115.3967 118.891 120.5063 120.6026 119.7914 119.8832 120.3254 119.1497 119.4863 121.364 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 10 10 12 12 8 8 12 12 8 8 8 10 10 10 11 11 20 20 9 9 20 20 10 10 7 7 15 15 8 8 15 15 9 9 4 4 9 9 4 4 8 8 3 3 14 14 3 3 13 13 11 11 24 24 11 11 25 25 13 13 27 27 14 14 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 11 11 11 11 7 7 10 10 8 8 15 15 9 9 15 15 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 7 5 7 4 19 4 19 21 22 23 21 22 23 6 7 6 7 13 14 13 14 8 9 2 19 2 7 6 26 3 7 5 26 2 5 2 5 3 6 3 6 16 24 16 24 17 25 17 25 18 27 18 27 18 28 18 28 1 17 1 17 1 16 1 -179.944 -0.011 -0.0196 179.9134 0.0099 180.003 -179.9122 0.0809 59.5791 179.7184 -60.1278 -120.5131 -0.3737 119.7801 0.037 -179.9043 179.9239 -0.0174 179.7893 -0.2061 -0.0945 179.91 -0.0033 179.9119 -0.0041 -179.997 179.9156 -0.0043 -0.0146 179.9983 -179.9484 -0.0072 0.0208 -179.9921 0.0092 179.9442 -179.9198 0.0152 0.0242 -179.9199 179.9356 -0.0086 -179.9727 0.0134 0.023 -179.9909 179.9812 -0.0019 -0.0142 180.0027 -0.0067 179.9885 -179.9929 0.0023 -0.0106 179.9805 179.9721 -0.0368 -179.9961 -0.0188 0.0087 179.986 -179.9952 0.0276 0.0137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.61489999999986 AuxInfo=1/0/N:12,16,17,13,14,15,10,18,11,7,9,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28ClNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s2s5s7;s3s6s7;s2s4;s3;s2;s11;s11;s5s6;s13;s14;s1s16s17;s10;s3;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.522258 0.000000 5.928185 4.681778 0.000000 8.954130 2.296652 3.056134 0.000000 9.365798 2.513329 4.261018 3.647131 0.000000 6.915191 4.115151 2.420937 3.770365 2.451346 0.000000 8.281558 2.258400 2.425870 1.401101 2.492192 2.409227 0.000000 9.362768 1.393997 3.720404 2.328918 1.377890 2.745559 1.440871 0.000000 6.933045 3.601537 1.386355 2.599885 2.874933 1.368026 1.435837 2.454438 0.000000 10.245496 1.427510 4.320329 1.341946 3.618328 4.534684 2.187966 2.261266 3.607807 0.000000 4.502134 6.056378 1.429110 4.478686 5.289079 3.026646 3.800804 4.990092 2.538591 5.749406 0.000000 11.888473 1.465293 6.112452 3.709798 3.142993 5.248861 3.688127 2.546282 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5.534751 8.644516 8.947527 9.387823 0.000000 6.399188 4.652443 1.031654 2.644814 4.778179 3.307302 2.532220 3.962166 2.050147 3.984252 2.098296 6.117300 2.520451 3.391666 4.420487 3.911032 4.520219 4.707211 4.736310 0.000000 12.119874 2.123875 6.480912 4.316269 3.157345 5.386063 4.119422 2.875382 5.264185 3.315246 7.772523 1.108458 8.865782 8.180155 4.469852 10.147756 9.557725 10.439524 3.674406 6.576508 0.000000 12.639644 2.128006 6.762518 4.035517 4.208566 6.184934 4.359766 3.440440 5.728337 2.736736 8.158617 1.101834 9.079486 8.801253 5.505722 10.435273 10.196573 10.921337 2.611454 6.616249 1.796433 0.000000 12.122734 2.123948 6.482366 4.314442 3.164589 5.390960 4.120678 2.878944 5.266839 3.311991 7.774611 1.108428 8.866739 8.183804 4.476601 10.149158 9.561441 10.442173 3.668932 6.576446 1.783832 1.796463 0.000000 4.843653 6.923426 2.615556 4.835217 6.866886 4.936040 4.785851 6.195200 3.997981 6.172457 2.183336 8.388630 1.089098 3.436109 6.249734 2.147539 3.897770 3.391781 6.801936 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6.267085 2.165790 3.918771 3.418030 6.724398 2.303633 8.783540 8.760769 8.779592 0.000000 4.986360 6.243428 2.742444 5.379235 4.674198 2.239673 4.243564 4.913550 2.831384 6.405588 2.172166 7.451691 3.440331 1.091294 3.419181 3.932575 2.185325 3.434978 7.443907 3.751767 7.587050 8.330776 7.590785 4.349019 0.000000 8.574053 4.546314 4.508123 5.184738 2.091753 2.090670 3.800996 3.253807 3.323655 5.474259 5.062283 5.168447 6.483193 4.622706 1.093830 7.355148 5.780218 7.038499 6.529619 5.324005 5.050415 6.244882 5.057556 7.054935 3.610180 0.000000 2.928932 9.169899 4.599364 7.182886 8.758753 6.500570 6.971002 8.285180 5.924865 8.531072 3.453962 10.628545 2.177760 3.935028 7.873162 1.093647 3.445381 2.179236 9.202810 4.636388 11.006659 11.141928 11.002914 2.497410 5.026221 8.427267 0.000000 2.930541 8.726866 4.667449 7.619579 7.175515 4.759991 6.637757 7.421283 5.210544 8.763776 3.442734 9.966314 3.915675 2.173685 5.879543 3.444079 1.094042 2.175296 9.756210 5.508521 10.095581 10.824931 10.097887 5.012778 2.521034 5.868658 4.345663 0.000000 1.4364969 0.1404101 0.1280125 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= 193 193 194 194 194 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7444 LenP2D= 24486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.38D-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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1195.83216186321 -1195.85617440899 -0.024012545783 -1196.00941106890 -0.153236659908 -1195.99987156801 0.009539500886 -1196.04857677298 -0.048705204966 -1196.05254402546 -0.003967252478 -1196.05309257632 -0.000548550862 -1196.05312848024 -0.000035903920 -1196.05313687261 -0.000008392372 -1196.05320074343 -0.000063870823 -1196.05320071360 0.000000029833 -1196.05320086566 -0.000000152058 -1196.05320108029 -0.000000214632 -1196.05320109525 -0.000000014958 -1196.05320109583 -0.000000000586 -1196.05320109585 -0.000000000017 -1196.05320109589 -0.000000000039 -1196.05320110 17 1.191557725329e+03 -5.349148776856e+03 1.689939411013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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. -1.96941752e+00 8.47455469e-01 6.13563101e-02 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 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.046988538 -0.007600612 -0.000464370 -0.000258936 0.010803727 0.000879924 0.002547042 -0.006377906 -0.000507921 0.007143550 0.007305330 0.000604383 -0.016006222 0.006733099 0.000486828 -0.000979752 -0.005117828 -0.000453202 -0.014708528 -0.007666604 -0.000652590 0.020362799 -0.001929641 -0.000034611 -0.004986908 0.008936855 0.000723968 0.002673014 -0.022841060 -0.001822473 -0.018157522 0.012867690 0.000982183 -0.004128673 -0.008564825 -0.000729010 -0.003750825 -0.000419489 -0.000043652 -0.007859060 -0.015538928 -0.001267978 0.010666437 0.002677464 0.000230086 0.003435953 0.006862292 0.000562076 0.001516601 -0.003334671 -0.000258547 -0.022516128 0.003270849 0.000161988 -0.003116067 0.003309706 0.000249715 -0.001314075 -0.006784866 -0.000545217 0.001242712 0.002504921 -0.001551917 0.002861013 0.001737137 0.000153292 0.001207423 0.002185235 0.001924573 -0.002641930 0.004368794 0.000334954 -0.000922696 0.006164242 0.000501721 -0.002144400 0.006581158 0.000521701 0.001864075 0.001359186 0.000110790 0.000982565 -0.001491257 -0.000096694 0.046988538 0.008476825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1196.06091965514 -1196.06098107753 -0.000061422393 -1196.06097371314 0.000007364390 -1196.06098354363 -0.000009830489 -1196.06105643031 -0.000072886675 -1196.06105647707 -0.000000046765 -1196.06105641345 0.000000063621 -1196.06105674609 -0.000000332643 -1196.06105676573 -0.000000019631 -1196.06105676603 -0.000000000301 -1196.06105676610 -0.000000000071 -1196.06105676608 0.000000000020 -1196.06105677 12 1.191368006493e+03 -5.336634761817e+03 1.683712068784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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 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 -100.697875 -14.083248 -14.054264 -14.017787 -14.013312 -14.007824 -10.003949 -9.984912 -9.984274 -9.970814 -9.965108 -9.962428 -9.959192 -9.948625 -9.922874 -9.922156 -9.918885 -9.909048 -9.176883 -7.002605 -6.988906 -6.988640 -0.969904 -0.919182 -0.888232 -0.844781 -0.814576 -0.802882 -0.758105 -0.718388 -0.691705 -0.688820 -0.666191 -0.619970 -0.603473 -0.577857 -0.564962 -0.535615 -0.518728 -0.504574 -0.480357 -0.472244 -0.449185 -0.439415 -0.423629 -0.420551 -0.412916 -0.405884 -0.397458 -0.395389 -0.387666 -0.379498 -0.372308 -0.349086 -0.340953 -0.333690 -0.321077 -0.297663 -0.271544 -0.264560 -0.264313 -0.251188 -0.242472 -0.238635 -0.232574 -0.211286 -0.189562 -0.079490 -0.054702 -0.047600 -0.028693 -0.013857 -0.010446 0.055781 0.067408 0.069428 0.084211 0.090818 0.095946 0.100190 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22.363969 22.444904 22.486497 22.510683 22.525670 22.563369 22.585360 22.618607 22.686061 22.712694 22.766114 31.450570 31.488424 31.509840 31.544985 31.551450 217.713100 137.016908 22.045171 22.044595 22.047252 22.046278 22.045740 15.955593 15.952804 15.955433 15.956270 15.956987 15.956644 15.957619 15.950409 15.954955 15.954837 15.954766 15.954158 21.398104 20.479149 20.497552 20.497502 1.786272 1.859575 1.908823 2.011602 2.043715 2.004540 2.260492 1.912362 1.620377 1.716232 1.942008 1.772762 1.718408 1.526783 1.660515 1.679684 1.440914 1.527728 1.453558 1.693622 1.092772 1.691007 1.612349 1.496271 1.489518 1.108696 1.491947 1.339362 1.203421 1.382066 1.152073 1.209728 1.897650 1.333691 1.384210 1.576501 1.973924 2.369263 1.818375 1.553517 1.950109 1.150502 1.651680 1.946438 1.690238 1.736102 1.680221 1.505779 1.806295 1.945649 2.649504 1.506958 1.385005 1.295501 2.043008 1.519653 1.586728 1.930512 1.360261 1.676691 1.375235 1.601936 0.891060 1.448517 1.608740 1.620828 1.654423 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57.393437 57.396444 57.394944 57.382977 80.072871 80.071130 80.070391 80.069176 80.069274 561.918870 1.191368006493D+03 PT1354.500S Tue Dec 5 11:37:02 2017 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 Cl N N N N N C C C C C C C C C C C C H H H H H H H H H H -0.018459 -0.145552 -0.452593 -0.084547 -0.020344 -0.104984 -0.123207 0.132449 0.196111 -0.232609 0.488534 -0.611840 -0.456067 -0.302165 -0.360524 -0.185020 -0.212344 -0.169543 0.273011 0.339004 0.257584 0.228412 0.257386 0.235661 0.323293 0.241590 0.253292 0.253469 0.00000 -14.00782 -10.00395 -9.98491 -9.98427 -9.97081 -9.96511 -9.96243 -9.95919 -9.94862 -9.92287 -9.92216 -9.91889 -9.90905 -9.17688 -7.00260 -6.98891 -6.98864 -0.96990 -0.91918 -0.88823 -0.84478 -0.81458 -0.80288 -0.75810 -0.71839 -0.69171 -0.68882 -0.66619 -0.61997 -0.60347 -0.57786 -0.56496 -0.53561 -0.51873 -0.50457 -0.48036 -0.47224 -0.44918 -0.43942 -0.42363 -0.42055 -0.41292 -0.40588 -0.39746 -0.39539 -0.38767 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0.99358 1.33573 -0.00013 -0.10112 0.03546 -0.23615 -0.06267 -0.00416 0.00606 0.01336 -0.01929 -0.10653 0.12512 0.01317 -0.00778 -0.00301 0.01512 -0.07391 -0.00473 -0.02708 0.00444 0.02309 0.03436 -0.04826 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22403 0.97453 1.01046 1.08684 0.92847 1.78226 1.80280 1.80253 0.22891 0.22734 0.22795 0.66241 0.92352 0.91386 0.57737 0.96418 0.98506 1.15921 0.83102 0.83272 0.68658 0.97952 0.98182 1.12239 0.07534 0.06284 0.40737 1.15906 0.83119 0.81807 0.75616 0.96751 1.00026 1.17019 0.09264 0.18583 0.45938 1.15981 0.83028 0.88647 0.77612 0.97401 1.04271 0.88850 0.03312 0.19957 0.30237 1.15977 0.83031 0.88850 0.74126 1.06151 0.98066 0.88361 0.12640 0.05209 0.29999 1.15969 0.83037 0.87990 0.74784 1.10524 0.94757 0.89237 0.21775 -0.00706 0.32049 1.17420 0.81393 0.75068 0.41602 0.92670 0.85147 0.86620 -0.01003 0.08111 0.24967 1.17427 0.81406 0.76599 0.27054 0.85888 0.89786 0.84116 0.03423 -0.00372 0.21099 1.17435 0.81406 0.77232 0.25937 0.89000 0.88214 0.79509 0.07705 -0.03033 0.17740 1.17441 0.81419 0.77908 0.43198 0.89246 0.85426 0.81855 0.13881 0.11721 0.21598 1.17438 0.81412 0.76509 0.30633 0.81249 0.95064 0.81173 -0.09881 -0.20965 0.19754 1.17423 0.81444 0.73716 0.70397 0.76436 0.95765 0.97658 0.08741 0.16834 0.21969 1.17434 0.81411 0.74764 0.55478 0.91295 0.91973 0.79435 0.11233 0.15677 0.26111 1.17435 0.81406 0.75377 0.54844 0.93247 0.92840 0.76488 0.03149 0.13858 0.23376 1.17446 0.81420 0.78248 0.47098 0.83891 0.96135 0.75437 0.20560 0.15328 0.21138 1.17438 0.81411 0.75413 0.51289 0.92392 0.92031 0.77265 0.04363 0.04016 0.22871 1.17438 0.81407 0.75294 0.53563 0.91412 0.93525 0.76604 -0.01966 0.10001 0.23402 1.17449 0.81402 0.74844 0.64747 0.74884 0.94661 0.84130 -0.04257 -0.01275 0.25336 0.51200 0.21814 0.48865 0.17118 0.50789 0.23280 0.51039 0.26290 0.50793 0.23298 0.51437 0.25384 0.50343 0.17350 0.51554 0.23813 0.51167 0.23428 0.51145 0.23581 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 Cl N N N N N C C C C C C C C C C C C H H H H H H H H H H -0.066357 -0.138807 -0.440283 -0.092968 -0.024105 -0.094161 -0.119945 0.135725 0.188570 -0.236923 0.476150 -0.603818 -0.448108 -0.320204 -0.367010 -0.184892 -0.206795 -0.119206 0.269859 0.340168 0.259310 0.226714 0.259091 0.231786 0.323069 0.246335 0.254059 0.252746 0.00000 -2.20624323e+00 8.57341663e-01 6.01878051e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6077 2.1791 0.1530 6.0182 -99.3401 -106.4036 -115.0630 -3.6748 -0.1827 0.6490 7.5954 0.5319 -8.1274 -3.6748 -0.1827 0.6490 -419.0962 6.4837 0.6409 -14.0043 56.2623 3.8064 -51.5706 -0.3661 0.9088 3.1618 -8794.3953 -967.8267 -133.3690 -121.1630 -17.9171 1.4375 -27.1653 -9.0659 -39.9388 -1597.9404 -1591.7420 -209.9968 -1.5750 -5.5727 11.8496 0 -1196.0610568 3.654E-9 1.246E-4 5.64703,0.3954905,-6.0425205,-2.7321132,-0.1358241,0.4824992 C01[X(C12H10Cl1N5)] -2.2062432 0.8573417 0.0601878 @ -0.000137604 0.000002737 0.000000108 0.000107199 0.000185012 0.000040328 -0.000326573 0.000183276 0.000023808 -0.000152904 -0.000191020 0.000000515 0.000069491 0.000099464 0.000007755 -0.000251514 -0.000074412 -0.000002291 0.000228066 0.000031013 0.000006194 -0.000220015 -0.000145797 -0.000023799 0.000030853 -0.000060791 -0.000016762 -0.000223142 0.000117060 -0.000020194 0.000433682 -0.000218705 -0.000021596 0.000110507 0.000056559 0.000009745 -0.000281499 0.000073274 0.000008163 -0.000171181 0.000174154 0.000010411 0.000293132 0.000000635 -0.000008479 0.000354166 -0.000029277 -0.000004767 0.000141427 -0.000274178 -0.000021937 -0.000082892 0.000169039 0.000011863 0.000046146 0.000055316 0.000005144 0.000060346 -0.000042788 -0.000002100 0.000009050 -0.000032092 0.000009331 0.000007782 -0.000018388 0.000001213 0.000009924 -0.000026743 -0.000013967 -0.000009386 -0.000024758 -0.000003414 0.000002322 -0.000011441 0.000001795 -0.000014625 -0.000029786 0.000002410 -0.000034064 -0.000034228 -0.000003869 0.000001307 0.000066863 0.000004391 249.61489999999986 AuxInfo=1/0/N:12,16,17,13,14,15,10,18,11,7,9,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28ClNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s2s5s7;s3s6s7;s2s4;s3;s2;s11;s11;s5s6;s13;s14;s1s16s17;s10;s3;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000220765 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.61489999999986 0 1 AuxInfo=1/0/N:12,16,17,13,14,15,10,18,11,7,9,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28ClNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s2s5s7;s3s6s7;s2s4;s3;s2;s11;s11;s5s6;s13;s14;s1s16s17;s10;s3;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5988.inp" -scrdir="/scratch/" chk=000220765-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 000220765 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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| 0.000431 0.000123 0.018609 0.004371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.537447e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1265.4936480201 208 484 208 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 28 28 28 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 0 249.61489999999986 AuxInfo=1/0/N:12,16,17,13,14,15,10,18,11,7,9,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28ClNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s2s5s7;s3s6s7;s2s4;s3;s2;s11;s11;s5s6;s13;s14;s1s16s17;s10;s3;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.639854 0.000000 6.057499 4.649029 0.000000 9.035099 2.299970 3.022896 0.000000 9.555416 2.490518 4.258292 3.647742 0.000000 7.092919 4.102083 2.421516 3.767178 2.465573 0.000000 8.410649 2.240496 2.411700 1.404943 2.484230 2.406838 0.000000 9.490735 1.398918 3.686055 2.332386 1.365991 2.726539 1.419591 0.000000 7.081260 3.578856 1.380687 2.585260 2.878179 1.372490 1.427914 2.427092 0.000000 10.333549 1.403027 4.283977 1.348241 3.579883 4.509891 2.165720 2.241185 3.577627 0.000000 4.642907 6.025789 1.416527 4.426093 5.317057 3.062452 3.786383 4.967160 2.545627 5.699899 0.000000 12.016296 1.467893 6.081983 3.716270 3.110064 5.233876 3.671467 2.552000 4.935062 2.580395 7.435912 0.000000 4.107283 7.009542 2.422478 5.103917 6.619980 4.462691 4.798341 6.107707 3.762474 6.444911 1.423035 8.462836 0.000000 4.118422 6.680913 2.500433 5.449972 5.437041 2.976119 4.523816 5.443265 3.110906 6.617948 1.422041 7.992513 2.456409 0.000000 8.379172 3.617219 3.649993 4.091518 1.364770 1.373296 2.707651 2.257415 2.358673 4.432400 4.430092 4.443471 5.819393 4.286940 0.000000 2.797553 8.364257 3.725908 6.507936 7.776231 5.463503 6.134413 7.392714 4.990409 7.845947 2.461227 9.805868 1.408190 2.841393 6.836505 0.000000 2.801057 8.089796 3.771505 6.780614 6.796122 4.331095 5.919715 6.852421 4.515631 7.987351 2.450722 9.402494 2.821653 1.410697 5.587882 2.455247 0.000000 1.826346 8.821331 4.231390 7.216813 7.833992 5.391541 6.588575 7.694561 5.275036 8.509591 2.816561 10.207938 2.425749 2.437829 6.721147 1.408693 1.407231 0.000000 11.182473 2.181517 5.185805 2.162949 4.576635 5.593163 3.225412 3.278300 4.612772 1.088200 6.587567 2.888264 7.194522 7.594040 5.502839 8.602698 8.938427 9.369249 0.000000 6.535102 4.572502 1.025926 2.563741 4.731136 3.284156 2.475932 3.885330 2.014415 3.907337 2.083280 6.039951 2.540687 3.388146 4.372444 3.946477 4.533986 4.740191 4.665588 0.000000 12.256173 2.119159 6.447511 4.313994 3.127837 5.371080 4.097580 2.878210 5.240198 3.288656 7.751050 1.102611 8.839776 8.200227 4.452348 10.148836 9.596553 10.469855 3.644324 6.495068 0.000000 12.728223 2.105267 6.703041 4.008116 4.167923 6.152653 4.317587 3.426977 5.682331 2.694679 8.098869 1.101574 9.009474 8.786166 5.472560 10.388294 10.194905 10.905895 2.558888 6.506904 1.798118 0.000000 12.254964 2.119474 6.447315 4.311531 3.135065 5.374774 4.098403 2.881959 5.241759 3.285102 7.750690 1.102652 8.837273 8.201890 4.458323 10.146274 9.597604 10.468889 3.638491 6.493280 1.788991 1.798158 0.000000 4.963341 6.869972 2.637453 4.761613 6.877898 4.972826 4.766898 6.159927 4.011130 6.105085 2.189874 8.337857 1.097138 3.453197 6.267086 2.165789 3.918771 3.418031 6.724398 2.303634 8.783540 8.760770 8.779593 0.000000 4.986360 6.243428 2.742445 5.379235 4.674198 2.239674 4.243564 4.913550 2.831384 6.405588 2.172166 7.451691 3.440331 1.091294 3.419182 3.932574 2.185325 3.434978 7.443907 3.751767 7.587051 8.330776 7.590785 4.349019 0.000000 8.574052 4.546314 4.508123 5.184738 2.091753 2.090669 3.800996 3.253807 3.323654 5.474259 5.062283 5.168447 6.483192 4.622706 1.093830 7.355148 5.780218 7.038498 6.529619 5.324005 5.050415 6.244883 5.057557 7.054935 3.610180 0.000000 2.928932 9.169899 4.599364 7.182886 8.758752 6.500571 6.971002 8.285180 5.924865 8.531072 3.453961 10.628545 2.177761 3.935028 7.873162 1.093647 3.445381 2.179237 9.202809 4.636388 11.006659 11.141928 11.002914 2.497410 5.026221 8.427267 0.000000 2.930541 8.726866 4.667450 7.619580 7.175515 4.759992 6.637758 7.421284 5.210544 8.763776 3.442734 9.966315 3.915676 2.173685 5.879544 3.444080 1.094043 2.175296 9.756210 5.508522 10.095581 10.824932 10.097887 5.012779 2.521034 5.868658 4.345663 0.000000 C12H10ClN5 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 0 249.61489999999986 AuxInfo=1/0/N:12,16,17,13,14,15,10,18,11,7,9,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28ClNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s2s5s7;s3s6s7;s2s4;s3;s2;s11;s11;s5s6;s13;s14;s1s16s17;s10;s3;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4364969 0.1404101 0.1280125 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= 8778 NPrTT= 44958 LenC2= 7444 LenP2D= 24486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.38D-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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1195.85257413175 -1195.87363393471 -0.021059802960 -1196.02167560893 -0.148041674217 -1196.01255108107 0.009124527853 -1196.05627354111 -0.043722460036 -1196.06033031248 -0.004056771367 -1196.06091213739 -0.000581824916 -1196.06094097113 -0.000028833732 -1196.06094932593 -0.000008354803 -1196.06105390361 -0.000104577680 -1196.06105381453 0.000000089075 -1196.06105407331 -0.000000258780 -1196.06105424023 -0.000000166917 -1196.06105425913 -0.000000018897 -1196.06105425966 -0.000000000534 -1196.06105425986 -0.000000000198 -1196.06105425986 -0.000000000004 -1196.06105425989 -0.000000000031 -1196.06105426 18 1.191368035678e+03 -5.336634888983e+03 1.683712151025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810828. 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.09D-14 1.15D-09 XBig12= 8.85D+02 2.33D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.09D-14 1.15D-09 XBig12= 2.24D+02 3.00D+00. 84 vectors produced by pass 2 Test12= 1.09D-14 1.15D-09 XBig12= 1.17D+00 1.74D-01. 84 vectors produced by pass 3 Test12= 1.09D-14 1.15D-09 XBig12= 1.32D-03 6.26D-03. 73 vectors produced by pass 4 Test12= 1.09D-14 1.15D-09 XBig12= 2.29D-07 4.23D-05. 18 vectors produced by pass 5 Test12= 1.09D-14 1.15D-09 XBig12= 3.33D-11 7.05D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.15D-09 XBig12= 6.82D-15 9.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 429 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.551 2.246 171.683 -0.010 -0.024 70.050 597.458 -4.415 382.570 -0.013 -0.044 106.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1633.200S Tue Dec 5 11:44:04 2017 -100.69788 -14.08325 -14.05427 -14.01779 -14.01330 -14.00782 -10.00394 -9.98491 -9.98427 -9.97081 -9.96511 -9.96243 -9.95919 -9.94863 -9.92287 -9.92216 -9.91888 -9.90905 -9.17688 -7.00260 -6.98891 -6.98864 -0.96990 -0.91918 -0.88823 -0.84478 -0.81457 -0.80288 -0.75810 -0.71839 -0.69171 -0.68882 -0.66619 -0.61997 -0.60347 -0.57786 -0.56496 -0.53561 -0.51873 -0.50457 -0.48036 -0.47224 -0.44919 -0.43942 -0.42363 -0.42055 -0.41292 -0.40588 -0.39746 -0.39539 -0.38767 -0.37950 -0.37231 -0.34908 -0.34095 -0.33369 -0.32108 -0.29766 -0.27154 -0.26456 -0.26431 -0.25119 -0.24247 -0.23863 -0.23257 -0.21128 -0.18956 -0.07949 -0.05470 -0.04760 -0.02869 -0.01386 -0.01045 0.05578 0.06740 0.06943 0.08421 0.09081 0.09595 0.10019 0.10715 0.13217 0.14056 0.14431 0.14495 0.14665 0.15752 0.16535 0.16830 0.18230 0.19929 0.20181 0.21198 0.21815 0.22191 0.23951 0.24349 0.24543 0.25425 0.27159 0.27197 0.27510 0.28080 0.28433 0.30100 0.30548 0.30654 0.31371 0.31696 0.32459 0.33009 0.33853 0.34648 0.35286 0.35547 0.36650 0.36704 0.37365 0.38168 0.38804 0.39488 0.40467 0.40845 0.41924 0.42660 0.43009 0.44619 0.45480 0.46490 0.49486 0.49652 0.50313 0.51913 0.53724 0.55483 0.55487 0.57215 0.58053 0.59443 0.60718 0.61407 0.61974 0.62696 0.63315 0.66030 0.66690 0.68431 0.69375 0.71889 0.72440 0.73782 0.77092 0.77996 0.78516 0.80535 0.83168 0.83797 0.85940 0.86023 0.91038 0.91261 0.93866 0.94569 0.95979 0.99995 1.00639 1.02726 1.03472 1.03955 1.03973 1.09117 1.10626 1.13309 1.14589 1.17831 1.18441 1.20009 1.22340 1.28548 1.33714 1.37090 1.38573 1.43765 1.46072 1.49667 1.55207 5.87982 5.91141 5.91489 8.81159 22.26941 22.36397 22.44490 22.48650 22.51068 22.52567 22.56337 22.58536 22.61861 22.68606 22.71269 22.76611 31.45057 31.48842 31.50984 31.54499 31.55145 217.71310 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 Cl N N N N N C C C C C C C C C C C C H H H H H H H H H H -0.066365 -0.138801 -0.440301 -0.092951 -0.024135 -0.094272 -0.120006 0.135741 0.188702 -0.236885 0.476219 -0.603808 -0.448160 -0.320206 -0.367035 -0.184926 -0.206769 -0.119204 0.269844 0.340179 0.259309 0.226712 0.259087 0.231811 0.323066 0.246350 0.254065 0.252739 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N N N N C C C C C C C C C C C C -0.066365 -0.138801 -0.100122 -0.092951 -0.024135 -0.094272 -0.120006 0.135741 0.188702 0.032959 0.476219 0.141299 -0.216349 0.002860 -0.120685 0.069140 0.045970 -0.119204 0.00000 -2.21204532e+00 -8.44525307e-01 2.37243239e-03 3.41551383e+02 2.24579494e+00 1.71682501e+02 -9.79174096e-03 -2.41942491e-02 7.00501802e+01 -39.1455 -6.2588 -3.3487 -0.0012 -0.0011 -0.0009 4.8958 30.9522 51.6820 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -39.1166 30.9505 51.6724 71.6254 90.9360 153.9247 162.5869 190.3832 218.6580 250.7831 259.3199 300.3462 322.9366 336.4733 408.3621 413.9407 505.8603 512.2944 520.8412 553.9601 612.9112 626.7696 636.0153 647.2555 670.2045 705.0427 716.5450 716.7055 768.7430 792.6009 809.2701 816.6749 818.8669 847.8060 862.4127 926.9926 939.2523 990.0296 992.0619 999.8751 1036.9601 1072.6552 1104.3927 1120.0194 1125.3818 1184.1481 1188.3004 1216.1380 1248.3928 1294.6141 1298.1057 1304.8011 1314.9114 1355.8037 1367.8384 1386.6332 1402.7245 1418.6289 1449.2562 1460.5289 1465.0791 1481.6277 1489.6111 1515.9463 1548.4685 1581.8927 1608.2051 1616.5532 3007.0766 3100.3868 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