Gaussian 09 GINC-KIMIK2035 CBGUSER 000033834 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.47809999999987 0 1 AuxInfo=1/0/N:10,11,16,9,13,14,12,15,1,2,3,8,4,7,5,6/E:(1,2)(9,10,11)/CRV:5.3,6.3,7.3,14.2,15.2,16.2/rA:28ClClClNN2N2N2NCCCC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s9;s4s5s6;s5s7;s6s7s8;s1s2s3s13;s8;s9;s4;s10;s10;s10;s11;s11;s11;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30324.inp" -scrdir="/scratch/" chk=000033834.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033834 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 35 35 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 16 16 16 15 15 15 9 12 18 12 13 12 14 13 14 14 16 25 10 11 17 19 20 21 22 23 24 15 26 27 28 1.8106 1.8085 1.8099 1.462 1.3756 1.0134 1.3594 1.3428 1.3595 1.3428 1.3428 1.3428 1.412 1.4293 1.0131 1.5261 1.5254 1.0974 1.0951 1.0958 1.0948 1.0959 1.0956 1.095 1.4908 1.095 1.0949 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 12 13 14 14 16 4 4 4 10 10 11 9 9 9 19 19 20 9 9 9 22 22 23 4 4 5 5 5 7 6 6 7 1 1 1 2 2 3 8 8 8 26 26 27 4 4 4 5 6 7 8 8 8 9 9 9 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 15 15 15 16 16 16 16 16 16 12 18 18 13 14 14 16 25 25 10 11 17 11 17 17 19 20 21 20 21 21 22 23 24 23 24 24 5 6 6 7 15 15 7 8 8 2 3 13 3 13 13 26 27 28 27 28 28 123.0742 119.2613 117.5843 114.7383 114.7288 113.3684 122.8392 117.0196 120.1412 110.2872 109.4447 109.8896 111.0458 109.1164 106.9973 110.7531 111.1523 111.6228 108.0508 107.6559 107.4365 111.3442 110.7452 110.939 107.5236 108.1197 108.0258 118.0494 118.0501 123.9005 126.6285 116.6831 116.6884 126.6355 116.6911 116.6733 105.5641 107.8729 110.8306 105.7802 115.7375 110.6155 111.2631 111.2621 109.8296 109.0182 107.6688 107.665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 18 18 18 9 9 18 18 13 13 12 12 14 14 12 12 14 14 13 13 16 16 25 25 14 14 14 25 25 25 4 4 4 11 11 11 17 17 17 4 4 4 10 10 10 17 17 17 5 5 5 7 7 7 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 9 9 9 9 9 9 12 12 12 12 12 12 13 13 12 12 14 14 13 13 14 14 14 14 14 14 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 10 11 17 10 11 17 5 6 5 6 4 6 7 15 4 5 7 8 5 15 6 8 6 7 6 7 26 27 28 26 27 28 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 2 3 1 2 3 -79.1327 158.42 41.2008 97.5281 -24.9192 -142.1385 -0.0908 179.8247 -176.8042 3.1114 179.9237 0.0135 -0.0092 -179.917 -179.9302 -0.02 0.0237 179.9179 0.0117 179.9194 -0.0196 -179.9138 -179.9853 -0.0803 0.0819 179.9869 60.8963 -60.8821 -179.9903 -119.1729 119.0486 -0.0595 -178.7604 -58.6338 61.2992 -57.2592 62.8674 -177.1996 60.4424 -179.431 -59.498 61.1374 -58.4464 -178.3955 -60.8558 179.5603 59.6112 -179.8383 60.5779 -59.3713 -120.0788 0.0613 120.3197 60.004 -179.8559 -59.5975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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= 42564 LenC2= 7585 LenP2D= 23517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.04D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00072 0.00323 0.00420 0.00437 0.00824 0.01231 0.01467 0.01994 0.02100 0.02327 0.02487 0.02780 0.04018 0.04092 0.04773 0.05330 0.05502 0.05607 0.05681 0.05711 0.06078 0.07621 0.07876 0.10274 0.11692 0.14621 0.14958 0.15466 0.15725 0.15969 0.15998 0.16007 0.16015 0.16049 0.16079 0.16695 0.16905 0.17868 0.18142 0.21499 0.22169 0.23147 0.23622 0.24454 0.24811 0.25023 0.25150 0.25185 0.25744 0.26477 0.29193 0.29832 0.30335 0.32050 0.33888 0.34118 0.34153 0.34163 0.34213 0.34236 0.34262 0.34305 0.34615 0.34988 0.36413 0.38374 0.40986 0.41801 0.43809 0.45417 0.45441 0.49156 0.50265 0.51822 0.55063 0.56150 0.56786 RFO step: Lambda=-6.35764553D-08. 1 2 3 0.00150861 0.00000180 0.00000000 0.00000307 0.00000257 0.00000257 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 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 3.51836 3.49141 3.54500 2.80334 2.57797 1.93207 2.62858 2.55289 2.59068 2.59532 2.55949 2.61321 2.58488 2.77011 1.92999 2.92287 2.91306 2.08744 2.08885 2.08979 2.08438 2.09310 2.08747 2.08534 2.90601 2.08991 2.07877 2.08978 2.17524 2.08510 2.02163 1.98850 2.00615 1.99273 2.17489 2.00869 2.09960 1.93901 1.89625 1.86034 1.96013 1.88776 1.91774 1.92385 1.93675 1.92254 1.89038 1.88834 1.90093 1.93892 1.94267 1.91996 1.89517 1.87623 1.88890 2.05132 2.05348 2.17835 2.22213 2.04937 2.01112 2.17847 2.03925 2.06546 1.89243 1.89301 1.92738 1.89284 1.96852 1.88807 1.93813 1.88452 1.93663 1.90136 1.89973 1.90287 -1.40983 2.70868 0.64294 1.67644 -0.48823 -2.55398 -0.02840 3.12085 -3.11649 0.03277 -3.12675 0.00658 -0.00930 -3.11292 3.13233 -0.00099 -0.00308 3.13963 0.00582 3.11016 0.00099 3.14145 3.13641 -0.00413 -0.00076 -3.14131 2.07413 -0.00929 -2.09367 -1.07209 3.12767 1.04329 3.10716 -1.08189 1.02461 -1.04813 1.04601 -3.13068 1.07113 -3.11792 -1.01141 1.09388 -1.02038 -3.11394 -1.05817 3.11075 1.01720 3.12299 1.00873 -1.08482 -2.33138 -0.21093 1.88265 0.84359 2.96405 -1.22557 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00006 0.00000 0.00003 -0.00011 0.00001 0.00008 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00009 -0.00002 0.00000 0.00000 0.00000 -0.00010 0.00004 0.00008 -0.00010 -0.00001 0.00014 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00008 0.00003 -0.00016 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00006 -0.00007 0.00000 -0.00001 0.00014 -0.00012 0.00000 0.00003 -0.00004 0.00004 0.00004 -0.00010 -0.00007 0.00000 0.00009 -0.00013 0.00003 0.00005 -0.00027 0.00001 0.00032 0.00014 0.00016 0.00014 0.00009 0.00010 0.00009 -0.00002 0.00006 0.00003 0.00011 -0.00015 -0.00024 -0.00014 -0.00033 0.00035 0.00044 -0.00029 -0.00014 0.00026 0.00045 -0.00003 -0.00018 0.00065 0.00079 -0.00051 -0.00037 -0.00228 -0.00190 -0.00233 -0.00107 -0.00069 -0.00112 -0.00015 -0.00014 -0.00013 -0.00016 -0.00015 -0.00014 -0.00015 -0.00015 -0.00013 -0.00019 -0.00017 -0.00021 -0.00019 -0.00016 -0.00020 -0.00019 -0.00016 -0.00020 0.00136 0.00134 0.00131 0.00119 0.00117 0.00114 -0.00006 -0.00010 0.00007 -0.00003 -0.00001 -0.00001 -0.00006 -0.00003 -0.00001 -0.00018 0.00006 0.00008 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00008 -0.00005 -0.00002 0.00005 -0.00002 0.00011 -0.00003 -0.00007 0.00004 0.00004 -0.00001 0.00005 -0.00013 0.00005 0.00001 0.00002 0.00004 0.00002 0.00004 -0.00002 -0.00005 -0.00004 0.00005 0.00003 0.00001 -0.00007 -0.00005 0.00002 -0.00004 0.00007 -0.00003 0.00002 0.00007 -0.00009 -0.00006 0.00014 -0.00008 0.00005 -0.00004 -0.00013 0.00003 0.00010 0.00000 0.00018 0.00005 -0.00025 0.00020 0.00002 -0.00019 -0.00071 -0.00080 -0.00078 -0.00106 -0.00115 -0.00113 -0.00007 0.00007 0.00027 0.00041 -0.00005 -0.00021 0.00020 0.00011 -0.00018 -0.00002 0.00030 0.00040 0.00003 0.00013 -0.00031 -0.00041 0.00015 0.00025 -0.00050 -0.00041 -0.00163 -0.00200 -0.00166 -0.00094 -0.00131 -0.00097 -0.00032 -0.00031 -0.00032 -0.00023 -0.00022 -0.00022 -0.00017 -0.00015 -0.00016 -0.00026 -0.00022 -0.00028 -0.00032 -0.00028 -0.00034 -0.00038 -0.00034 -0.00040 0.00094 0.00098 0.00107 0.00086 0.00090 0.00099 -0.00009 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 -0.00016 0.00001 0.00007 -0.00028 0.00004 0.00021 0.00002 0.00005 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00005 0.00000 -0.00010 -0.00005 0.00000 0.00003 0.00001 0.00011 -0.00005 0.00002 0.00009 -0.00010 0.00000 0.00005 -0.00013 0.00003 0.00001 0.00003 0.00003 0.00004 0.00005 -0.00002 -0.00006 -0.00004 0.00004 0.00002 0.00002 -0.00007 -0.00006 0.00006 0.00003 0.00000 -0.00002 0.00001 0.00021 -0.00021 -0.00006 0.00017 -0.00011 0.00008 0.00000 -0.00022 -0.00005 0.00010 0.00008 0.00004 0.00008 -0.00020 -0.00007 0.00003 0.00013 -0.00057 -0.00065 -0.00064 -0.00097 -0.00105 -0.00104 -0.00009 0.00013 0.00030 0.00052 -0.00021 -0.00045 0.00006 -0.00022 0.00017 0.00041 0.00000 0.00025 0.00030 0.00058 -0.00033 -0.00059 0.00080 0.00104 -0.00101 -0.00078 -0.00391 -0.00390 -0.00399 -0.00201 -0.00200 -0.00209 -0.00047 -0.00045 -0.00044 -0.00038 -0.00037 -0.00036 -0.00031 -0.00030 -0.00029 -0.00045 -0.00039 -0.00049 -0.00050 -0.00044 -0.00054 -0.00056 -0.00050 -0.00060 0.00230 0.00232 0.00238 0.00205 0.00207 0.00213 3.51827 3.49140 3.54504 2.80331 2.57797 1.93207 2.62842 2.55290 2.59075 2.59504 2.55953 2.61342 2.58490 2.77016 1.92999 2.92287 2.91308 2.08741 2.08885 2.08980 2.08439 2.09312 2.08746 2.08534 2.90604 2.08996 2.07878 2.08968 2.17519 2.08510 2.02166 1.98850 2.00627 1.99268 2.17491 2.00878 2.09949 1.93901 1.89630 1.86020 1.96017 1.88778 1.91777 1.92388 1.93679 1.92259 1.89035 1.88828 1.90090 1.93896 1.94269 1.91999 1.89510 1.87617 1.88896 2.05135 2.05348 2.17833 2.22214 2.04958 2.01091 2.17841 2.03942 2.06535 1.89252 1.89301 1.92716 1.89280 1.96862 1.88815 1.93817 1.88460 1.93643 1.90129 1.89976 1.90300 -1.41040 2.70803 0.64230 1.67546 -0.48928 -2.55502 -0.02849 3.12099 -3.11619 0.03329 -3.12695 0.00613 -0.00924 -3.11314 3.13250 -0.00057 -0.00308 3.13989 0.00612 3.11074 0.00066 3.14086 3.13721 -0.00310 -0.00177 3.14110 2.07022 -0.01319 -2.09766 -1.07410 3.12567 1.04120 3.10669 -1.08235 1.02417 -1.04852 1.04563 -3.13104 1.07082 -3.11822 -1.01170 1.09343 -1.02077 -3.11442 -1.05868 3.11031 1.01665 3.12243 1.00823 -1.08543 -2.32908 -0.20861 1.88503 0.84565 2.96612 -1.22343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000016 0.007008 0.001509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.334987e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 16 16 16 15 15 15 9 12 18 12 13 12 14 13 14 14 16 25 10 11 17 19 20 21 22 23 24 15 26 27 28 1.8618 1.8476 1.8759 1.4835 1.3642 1.0224 1.391 1.3509 1.3709 1.3734 1.3544 1.3828 1.3679 1.4659 1.0213 1.5467 1.5415 1.1046 1.1054 1.1059 1.103 1.1076 1.1046 1.1035 1.5378 1.1059 1.1 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 9 12 12 12 13 14 14 16 4 4 4 10 10 11 9 9 9 19 19 20 9 9 9 22 22 23 4 4 5 5 5 7 6 6 7 1 1 1 2 2 3 8 8 8 26 26 27 4 4 4 5 6 7 8 8 8 9 9 9 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 15 15 15 16 16 16 16 16 16 12 18 18 13 14 14 16 25 25 10 11 17 11 17 17 19 20 21 20 21 21 22 23 24 23 24 24 5 6 6 7 15 15 7 8 8 2 3 13 3 13 13 26 27 28 27 28 28 124.6321 119.4673 115.8308 113.9325 114.944 114.175 124.612 115.0895 120.298 111.0972 108.6474 106.5895 112.3072 108.1609 109.8784 110.2283 110.9679 110.1535 108.3107 108.1942 108.9155 111.0921 111.3069 110.0058 108.5855 107.5003 108.2262 117.532 117.6558 124.8105 127.3187 117.4205 115.2285 124.8174 116.8404 118.3422 108.4285 108.4612 110.4308 108.452 112.7877 108.1782 111.0464 107.9749 110.9607 108.9401 108.8467 109.0267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 18 18 18 9 9 18 18 13 13 12 12 14 14 12 12 14 14 13 13 16 16 25 25 14 14 14 25 25 25 4 4 4 11 11 11 17 17 17 4 4 4 10 10 10 17 17 17 5 5 5 7 7 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 9 9 9 9 9 9 12 12 12 12 12 12 13 13 12 12 14 14 13 13 14 14 14 14 14 14 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 10 11 17 10 11 17 5 6 5 6 4 6 7 15 4 5 7 8 5 15 6 8 6 7 6 7 26 27 28 26 27 28 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 2 3 1 2 -80.7775 155.1959 36.8375 96.0529 -27.9738 -146.3321 -1.6273 178.8117 -178.5615 1.8776 -179.1494 0.3769 -0.533 -178.3574 179.4691 -0.0567 -0.1766 179.8876 0.3337 178.1989 0.057 179.9919 179.7033 -0.2368 -0.0435 180.0163 118.8391 -0.532 -119.9586 -61.4264 179.2024 59.7758 178.0269 -61.9878 58.7058 -60.0536 59.9317 -179.3747 61.3713 -178.6434 -57.9497 62.6748 -58.4633 -178.4154 -60.6288 178.2331 58.281 178.9344 57.7962 -62.1558 -133.5782 -12.0852 107.8677 48.3344 169.8274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.47809999999987 AuxInfo=1/0/N:10,11,16,9,13,14,12,15,1,2,3,8,4,7,5,6/E:(1,2)(9,10,11)/CRV:5.3,6.3,7.3,14.2,15.2,16.2/rA:28ClClClNN2N2N2NCCCC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s9;s4s5s6;s5s7;s6s7s8;s1s2s3s13;s8;s9;s4;s10;s10;s10;s11;s11;s11;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882107 0.000000 2.926706 2.885621 0.000000 5.936126 4.977214 5.932302 0.000000 3.719298 2.910968 3.717456 2.345011 0.000000 5.105626 5.218119 5.097795 2.345102 2.399598 0.000000 3.125484 4.036427 3.116277 4.092956 2.399521 2.399598 0.000000 5.224383 6.328923 5.211712 4.689928 4.093061 2.345258 2.345036 0.000000 6.274506 4.717332 6.272137 1.462046 2.812848 3.713801 5.041920 6.029904 0.000000 6.708088 4.679882 6.062050 2.452301 3.260163 4.396357 5.458953 6.594312 1.526093 0.000000 7.589920 6.087801 7.788903 2.439122 4.252732 4.744574 6.378083 7.078934 1.525409 2.515514 0.000000 4.789212 4.264373 4.784739 1.375607 1.359437 1.359533 2.717350 3.565536 2.494995 3.205226 3.725968 0.000000 2.724094 2.799093 2.719958 3.538064 1.342761 2.681179 1.342821 3.538168 4.154526 4.497913 5.579994 2.275706 0.000000 4.343043 5.037399 4.333405 3.538084 2.681039 1.342790 1.342794 1.412024 4.770680 5.326114 5.939257 2.275691 2.244250 0.000000 1.810645 1.808544 1.809883 4.758101 2.413152 4.171974 2.413271 4.758244 5.040565 5.191012 6.492558 3.640066 1.490796 3.613074 0.000000 5.186559 6.765789 5.172690 5.997117 5.013948 3.680802 2.789882 1.429282 7.265013 7.756376 8.395401 4.770278 4.131213 2.495097 5.024280 0.000000 5.595954 4.004523 5.939265 2.105596 2.576291 4.007483 4.905428 6.204342 1.097391 2.151774 2.123637 2.700275 3.860540 4.869903 4.525792 7.331134 0.000000 6.769243 5.975028 6.742583 1.013374 3.250968 2.503046 4.649758 4.756902 2.147765 3.056939 2.573164 2.051881 4.325092 3.831612 5.642963 6.149081 2.952831 0.000000 7.234898 4.918134 6.635449 3.405662 4.063709 5.437204 6.357120 7.636107 2.170813 1.095056 2.749454 4.189057 5.282396 6.333130 5.761420 8.767443 2.498992 3.997179 0.000000 7.518390 5.612401 6.641558 2.713540 3.929110 4.550173 5.889710 6.707398 2.176351 1.095762 2.800278 3.579662 5.107630 5.568978 5.940675 7.924505 3.072622 2.989152 1.772979 0.000000 5.995713 3.895239 5.053717 2.740816 2.734232 4.178104 4.811531 6.176455 2.181452 1.094755 3.477622 3.005707 3.801470 4.877068 4.357962 7.212508 2.505721 3.495607 1.767721 1.765812 0.000000 8.363468 6.885089 8.324288 2.719705 4.834000 4.926954 6.807461 7.231933 2.178214 2.786888 1.095854 4.092435 6.138732 6.207454 7.166469 8.604509 3.053819 2.491563 3.110495 2.625258 3.805575 0.000000 7.584861 6.425577 8.155288 2.689417 4.490234 4.753973 6.446633 7.003944 2.170498 3.472139 1.095569 3.876624 5.746043 5.941097 6.710760 8.320397 2.467110 2.703592 3.759046 3.802038 4.323568 1.767528 0.000000 8.047814 6.270604 8.249645 3.397292 4.894862 5.722195 7.160385 8.057512 2.172465 2.770527 1.094952 4.599476 6.228038 6.855898 6.954905 9.336306 2.461721 3.643180 2.551856 3.163840 3.768039 1.773744 1.772459 0.000000 6.152086 7.115540 6.139610 4.746499 4.641990 2.493203 3.247471 1.013104 6.172236 6.793588 7.056248 3.842346 4.319696 2.078450 5.639027 2.126831 6.478994 4.595657 7.863943 6.779713 6.509061 7.082840 6.934329 8.091558 0.000000 5.123232 6.554097 4.571610 6.283334 5.080885 4.063911 2.802730 2.092120 7.469292 7.755906 8.712096 5.011518 4.085125 2.826671 4.795907 1.094985 7.542162 6.518312 8.745519 7.910398 7.089583 8.914218 8.763922 9.606901 2.851865 0.000000 4.588057 6.557596 5.112609 6.284326 5.082043 4.063918 2.803577 2.092015 7.471462 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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|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 -100.71162 -100.71144 -100.70942 -14.03242 -14.02759 -14.00972 -14.00754 -14.00539 -10.06640 -10.01823 -10.01516 -10.00366 -9.94404 -9.92365 -9.89518 -9.88020 -9.19170 -9.19150 -9.18937 -7.01826 -7.01808 -7.01619 -7.00333 -7.00313 -7.00282 -7.00264 -7.00083 -7.00039 -0.97767 -0.89797 -0.88844 -0.85627 -0.82810 -0.81842 -0.76133 -0.75658 -0.71915 -0.66919 -0.65411 -0.63014 -0.59583 -0.56860 -0.56202 -0.51666 -0.50449 -0.47566 -0.44938 -0.44485 -0.43046 -0.42342 -0.41942 -0.41028 -0.40722 -0.39265 -0.37118 -0.35285 -0.35133 -0.34556 -0.33111 -0.32119 -0.31718 -0.31048 -0.30110 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0.23184 0.40950 -0.16601 0.06980 -0.00005 0.00595 0.01353 0.00059 -0.00302 0.00063 0.00004 -0.01449 -0.01484 0.00721 0.00037 -0.02941 -0.00464 -0.01163 0.02130 -0.01401 -0.12577 -0.01273 0.00071 -0.00056 0.02617 0.04073 -0.01381 -0.04064 0.00640 0.00117 0.00006 -0.00554 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74386 1.22398 0.97474 1.01099 1.09283 0.90691 1.79543 1.80310 1.78887 0.22786 0.22708 0.22854 0.83083 0.93053 0.74606 0.77577 0.93540 0.61827 0.74386 1.22397 0.97490 1.01040 1.09600 0.89591 1.79397 1.79001 1.80336 0.22800 0.22834 0.22711 0.81211 0.76206 0.93312 0.70671 0.68020 0.93802 0.74386 1.22398 0.97473 1.01099 1.09285 0.90682 1.79661 1.80283 1.78797 0.22773 0.22710 0.22863 0.84623 0.92707 0.73436 0.80031 0.93023 0.59851 1.15911 0.83116 0.82360 0.71301 0.95591 0.98848 1.18183 0.08759 0.13132 0.46525 1.15964 0.83035 0.88325 0.71438 1.00877 1.05871 0.90550 0.03607 0.14420 0.30855 1.15959 0.83047 0.87637 0.70704 0.94425 1.10530 0.93556 -0.06246 0.26393 0.31241 1.15961 0.83038 0.88274 0.70788 1.14339 0.92355 0.91697 0.25632 -0.13285 0.29849 1.15909 0.83126 0.82048 0.69454 0.95991 0.96638 1.19806 0.05681 0.17838 0.47632 1.17432 0.81421 0.73699 0.51543 0.83915 0.84700 0.92153 0.01472 0.07365 0.09276 1.17422 0.81429 0.72791 0.67305 0.93864 0.91797 0.87119 0.24536 0.19435 0.13107 1.17420 0.81428 0.72465 0.69608 0.88636 0.92127 0.92275 0.15209 0.23039 0.20582 1.17435 0.81426 0.78263 0.22048 0.88406 0.88744 0.79008 -0.01599 0.25309 0.18313 1.17433 0.81414 0.77899 0.21956 0.89324 0.89950 0.78565 0.13673 -0.24508 0.21705 1.17436 0.81426 0.78289 0.22213 0.88795 0.87955 0.79283 0.13446 0.10677 0.18149 1.17463 0.81360 0.69472 1.18023 0.80139 0.89106 0.78352 0.20150 0.21496 0.15475 1.17418 0.81443 0.73590 0.67423 0.77970 0.96545 0.97243 0.07780 0.19409 0.23501 0.51650 0.23108 0.49448 0.18354 0.51423 0.27254 0.51354 0.28447 0.51218 0.22534 0.51438 0.27920 0.51365 0.25173 0.51254 0.25620 0.49456 0.18128 0.51348 0.23681 0.51354 0.23667 0.51549 0.27220 2.4366 4.3057 0.0899 4.9482 -101.7744 -110.8749 -116.1965 -8.2221 -0.9077 0.4728 7.8409 -1.2596 -6.5812 -8.2221 -0.9077 0.4728 110.8840 204.8594 0.5033 11.9606 85.0899 -1.6423 23.5058 47.7558 2.8996 0.4163 -3782.9221 -2610.6399 -548.1444 -271.2966 -24.2929 -320.0868 1.8162 -12.6233 -7.2358 -1015.3032 -747.6240 -563.8463 8.7397 -7.1511 -50.1254 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 0 272.47809999999987 AuxInfo=1/0/N:10,11,16,9,13,14,12,15,1,2,3,8,4,7,5,6/E:(1,2)(9,10,11)/CRV:5.3,6.3,7.3,14.2,15.2,16.2/rA:28ClClClNN2N2N2NCCCC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s9;s4s5s6;s5s7;s6s7s8;s1s2s3s13;s8;s9;s4;s10;s10;s10;s11;s11;s11;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.009121 0.000000 3.032749 3.021037 0.000000 6.150350 5.019418 5.848945 0.000000 3.906624 2.934858 3.669064 2.355884 0.000000 5.217366 5.282835 5.132009 2.340227 2.447751 0.000000 3.057507 4.064958 3.239073 4.107357 2.424464 2.442781 0.000000 5.152345 6.365888 5.335654 4.674441 4.113983 2.335301 2.362052 0.000000 6.588959 4.793864 6.181557 1.483464 2.850481 3.743559 5.093524 6.048531 0.000000 7.056402 4.924897 5.973474 2.498961 3.364765 4.463474 5.574438 6.655549 1.546715 0.000000 7.898129 6.128017 7.710907 2.457509 4.275848 4.746014 6.405268 7.066886 1.541527 2.564892 0.000000 4.968211 4.316836 4.753821 1.364204 1.390984 1.370928 2.743223 3.559435 2.522287 3.278738 3.733820 0.000000 2.798240 2.824755 2.771986 3.546557 1.350931 2.723817 1.354424 3.555748 4.199326 4.616989 5.604455 2.298787 0.000000 4.359297 5.112564 4.438870 3.562830 2.746132 1.373384 1.382849 1.367862 4.835948 5.440694 5.973916 2.313808 2.297996 0.000000 1.861837 1.847576 1.875933 4.825821 2.470474 4.261009 2.444342 4.806157 5.144443 5.365921 6.582741 3.719059 1.537796 3.697534 0.000000 5.064202 6.862577 5.418790 6.035100 5.094551 3.724208 2.857018 1.465879 7.344057 7.887300 8.437229 4.822652 4.208755 2.509528 5.118169 0.000000 5.883176 3.951320 5.776798 2.087244 2.516010 3.991133 4.876477 6.169639 1.104625 2.162772 2.180482 2.665476 3.814324 4.875254 4.539421 7.353650 0.000000 6.952264 6.022311 6.663772 1.022409 3.263939 2.463867 4.649415 4.711572 2.176741 3.100526 2.603114 2.030227 4.327496 3.824935 5.706639 6.151007 2.963096 0.000000 7.586401 5.130375 6.512552 3.453465 4.138496 5.501073 6.453809 7.693015 2.190084 1.105371 2.820153 4.251050 5.375862 6.439610 5.906391 8.893282 2.510319 4.057855 0.000000 7.874743 5.915823 6.608241 2.787839 4.079454 4.652442 6.059246 6.811972 2.199871 1.105868 2.830745 3.690690 5.278675 5.725857 6.165304 8.098664 3.092618 3.052334 1.792447 0.000000 6.324366 4.215552 4.950679 2.748459 2.836300 4.220705 4.918665 6.216442 2.187356 1.103004 3.516946 3.055390 3.924577 4.973153 4.543917 7.329218 2.485555 3.496381 1.788811 1.797331 0.000000 8.659036 6.982455 8.260057 2.745842 4.880297 4.926861 6.851311 7.220577 2.198189 2.837577 1.107623 4.109236 6.185618 6.245224 7.281354 8.645796 3.107463 2.520632 3.197077 2.654164 3.844878 0.000000 7.853213 6.363821 8.073331 2.713788 4.479713 4.746213 6.437025 6.975354 2.198645 3.528685 1.104644 3.869698 5.727736 5.951449 6.751879 8.334128 2.524731 2.753446 3.825292 3.851797 4.363566 1.796382 0.000000 8.401961 6.325295 8.167256 3.419511 4.926254 5.737055 7.202008 8.059934 2.181284 2.800610 1.103516 4.618625 6.266061 6.906921 7.058470 9.396787 2.532503 3.677208 2.603963 3.161184 3.806718 1.783165 1.788997 0.000000 6.106689 7.135105 6.230581 4.691129 4.637706 2.439599 3.259938 1.021308 6.146292 6.800096 6.997682 3.799772 4.321943 2.024567 5.680314 2.168514 6.413896 4.505097 7.871634 6.821570 6.492785 7.017358 6.871471 8.046035 0.000000 5.854362 7.568748 5.764554 6.646691 5.793100 4.347735 3.606380 2.129857 7.970833 8.359906 9.085814 5.479351 4.927807 3.228522 5.789412 1.105934 8.075121 6.700591 9.390468 8.464761 7.758110 9.198779 9.068243 10.054997 2.574603 0.000000 4.107308 6.114570 4.561611 6.113515 4.762648 3.944508 2.352766 2.086658 7.289998 7.775778 8.498471 4.799669 3.667835 2.583561 4.311324 1.100040 7.161236 6.405789 8.716803 8.110317 7.116890 8.822054 8.432015 9.383982 3.017086 1.795251 0.000000 5.485769 7.523095 6.303184 6.644972 5.804263 4.347645 3.619796 2.128738 7.977502 8.671308 8.963014 5.483697 4.940964 3.233620 5.820285 1.105862 7.947577 6.700666 9.669819 8.904128 8.186174 9.190442 8.733368 9.942231 2.564380 1.798938 1.796160 0.000000 0.4172673 0.2856283 0.1963433 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= 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 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 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 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 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 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 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= 42564 LenC2= 7546 LenP2D= 23358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.35D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1964.65091760309 -1964.19349657700 0.457421026089 -1964.70528402147 -0.511787444472 -1964.88005960331 -0.174775581843 -1964.94869352560 -0.068633922286 -1964.96584730466 -0.017153779062 -1964.96706620527 -0.001218900608 -1964.96790944298 -0.000843237714 -1964.96795785096 -0.000048407976 -1964.96796216483 -0.000004313867 -1964.96816198789 -0.000199823058 -1964.96816168771 0.000000300171 -1964.96816227073 -0.000000583017 -1964.96816260147 -0.000000330740 -1964.96816265746 -0.000000055984 -1964.96816266364 -0.000000006187 -1964.96816266381 -0.000000000171 -1964.96816266388 -0.000000000068 -1964.96816266387 0.000000000013 -1964.96816266 19 1.959284770537e+03 -7.681228915557e+03 2.237828920175e+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= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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. 9.58618577e-01 1.69400624e+00 3.53677437e-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 17 17 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017161745 0.003432793 -0.023111988 0.023410291 -0.010421362 -0.000610738 -0.015657610 0.001807309 0.024404381 -0.017709099 -0.005142416 -0.004649529 0.003419594 -0.018434299 -0.001085061 0.018524984 0.012266535 -0.000115491 -0.017307980 -0.020724034 0.000128777 0.036639117 -0.022313416 -0.001864894 0.008518706 -0.005147567 0.000815952 -0.000614230 -0.005661897 0.006775012 0.001583583 0.005451796 -0.004095668 0.022173022 0.017305526 0.000590589 0.011962277 0.002519823 -0.001158505 -0.033859606 0.058119104 0.002888483 -0.005289902 -0.016518248 -0.000506700 -0.017035081 -0.000394609 0.000561283 -0.007711422 -0.002163731 -0.000967290 -0.000329940 0.007452386 -0.000195582 0.004682914 -0.005024639 -0.000290921 0.003414279 0.005406013 0.003365692 -0.005631958 -0.002276401 -0.000197837 0.003952103 0.004504732 0.005353028 -0.000217453 0.001953716 -0.006593511 0.002942107 -0.003968211 0.000593985 0.006434348 0.002772074 -0.000136791 -0.003962857 -0.005535700 0.003340090 -0.004188678 -0.005417413 -0.003440886 -0.000979762 0.006152135 0.000204118 0.058119104 0.012447101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1964.98323391623 -1964.98330667277 -0.000072756540 -1964.98330567209 0.000001000677 -1964.98330735281 -0.000001680723 -1964.98330035942 0.000006993388 -1964.98330070670 -0.000000347272 -1964.98330050973 0.000000196964 -1964.98330084988 -0.000000340152 -1964.98330088839 -0.000000038507 -1964.98330088919 -0.000000000802 -1964.98330088940 -0.000000000204 -1964.98330088941 -0.000000000017 -1964.98330088937 0.000000000040 -1964.98330089 13 1.958426583728e+03 -7.632884152446e+03 2.214315283837e+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= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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 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 -100.711921 -100.711026 -100.710668 -14.038124 -14.033694 -14.008522 -14.006353 -14.005246 -10.072697 -10.018883 -10.017816 -10.003401 -9.949071 -9.931971 -9.899926 -9.886765 -9.190672 -9.189705 -9.189282 -7.017547 -7.016515 -7.015979 -7.002403 -7.001824 -7.001505 -7.001064 -7.000971 -7.000760 -0.960696 -0.895441 -0.877574 -0.840977 -0.815054 -0.807366 -0.751242 -0.750556 -0.715117 -0.660730 -0.652790 -0.627948 -0.591735 -0.565937 -0.558418 -0.510677 -0.498858 -0.471389 -0.440358 -0.434996 -0.419743 -0.418293 -0.413331 -0.405210 -0.402632 -0.391786 -0.370781 -0.357639 -0.351249 -0.343682 -0.330356 -0.319062 -0.315582 -0.308465 -0.302837 -0.291742 -0.288982 -0.279888 -0.268227 -0.263538 -0.253807 -0.222382 -0.217534 -0.213456 -0.211766 -0.093372 -0.078897 -0.044373 -0.032265 -0.005263 0.059933 0.062554 0.074694 0.086372 0.092635 0.109681 0.114128 0.119535 0.135576 0.137403 0.145004 0.147188 0.159642 0.164860 0.171708 0.175575 0.178268 0.188595 0.192205 0.202308 0.211647 0.224149 0.240331 0.246246 0.254104 0.268179 0.274086 0.274882 0.281558 0.307999 0.310433 0.314134 0.322101 0.326127 0.334211 0.338167 0.345479 0.352102 0.369648 0.384199 0.393507 0.408899 0.418020 0.420069 0.437650 0.446178 0.459195 0.476854 0.488252 0.531122 0.543294 0.546610 0.551873 0.560767 0.572099 0.585267 0.603274 0.616797 0.630849 0.655222 0.658979 0.667910 0.685510 0.706311 0.708417 0.720357 0.735113 0.753751 0.763108 0.774569 0.795942 0.801650 0.833616 0.844666 0.862354 0.872969 0.889654 0.926892 0.944951 0.950693 0.969430 0.980189 0.999123 1.037207 1.042897 1.062379 1.071153 1.079961 1.092413 1.114849 1.119738 1.128946 1.139830 1.164438 1.210194 1.262018 1.300787 1.339355 1.388323 1.429372 1.500272 1.515603 5.861382 5.864101 5.886880 5.895550 5.898816 5.908477 5.911218 5.913236 5.921660 8.618678 8.701945 8.749305 22.382699 22.438518 22.448385 22.507446 22.533614 22.551561 22.625782 22.632836 31.456513 31.483032 31.504437 31.553414 31.560848 217.497336 217.580362 217.634131 137.016885 137.016933 137.016942 22.046026 22.044965 22.044781 22.044905 22.045473 15.961082 15.957340 15.957037 15.955694 15.960708 15.957889 15.956488 15.956568 21.398252 21.398291 21.398380 20.477948 20.478159 20.478419 20.497905 20.498713 20.497896 20.498009 20.498621 20.498418 1.799721 1.916634 1.953213 2.168848 2.168035 2.113623 3.143924 3.156300 1.543789 1.720863 1.939828 1.369923 1.769803 1.973019 1.498726 1.642304 1.898197 1.660733 1.387795 1.474700 1.546735 1.721474 1.545340 1.153051 2.111614 1.195212 1.180149 1.154766 1.049982 1.288726 1.275412 1.880086 1.449796 1.389029 1.286260 2.295641 2.280568 2.356963 2.437595 2.483557 2.627516 1.944635 2.060308 1.815290 1.824881 2.154492 3.012881 2.037319 2.665572 2.430219 1.333948 1.303516 2.304982 1.150923 1.590332 1.259327 1.078417 1.465029 1.490387 1.672995 0.971853 1.187036 1.335366 1.472683 1.012178 1.416544 1.088194 1.566752 1.650957 1.367304 1.691270 1.422292 1.606142 1.652136 1.371477 1.718509 1.554364 1.552790 1.846921 1.878481 2.124847 2.095407 1.250417 1.870625 1.832403 1.861289 1.960139 2.117824 1.878868 1.499690 2.354046 2.331526 2.262178 2.402631 2.323793 2.289858 2.409518 2.130744 3.515818 2.427697 3.577782 2.698054 2.427498 2.801039 2.618942 3.097918 2.403057 2.663976 2.371535 2.296175 2.653578 2.548024 2.709609 2.615586 2.852782 2.718942 2.646651 2.913146 2.966162 3.009347 2.731332 2.794456 2.853062 2.736771 2.962903 2.946237 2.951790 2.854122 3.057736 2.972321 3.483359 2.824202 3.217019 2.618152 3.134797 2.555139 2.741813 3.287632 2.662327 2.617650 2.589592 2.680324 2.770808 2.800968 2.821291 2.702092 3.341647 3.477831 3.853022 3.942987 4.166967 3.972233 16.521687 16.524590 16.536231 16.540806 16.514019 16.567928 16.531729 16.549573 16.544822 34.771152 34.779336 34.802799 57.400888 57.406339 57.399461 57.413907 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0.08748 0.12542 -0.20874 -1.88934 -0.40425 -0.12784 -0.36367 -0.03422 0.15233 0.46744 -0.06300 -0.48395 0.15621 0.03358 0.05482 -0.17097 0.23895 0.01526 0.24319 -0.00520 0.00380 -0.00173 0.00400 0.01141 -0.00025 -0.00073 -0.00229 -0.00357 0.00262 -0.02236 -0.01472 0.00129 -0.02043 0.00812 0.04207 -0.02797 0.02808 -0.16062 -0.00247 0.00173 0.02075 0.02536 0.00012 -0.00714 0.01314 -0.00443 -0.00295 0.00025 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74387 1.22397 0.97485 1.01114 1.09499 0.91026 1.79089 1.80362 1.79205 0.22852 0.22715 0.22836 0.76947 0.93574 0.78523 0.71073 0.95309 0.71616 0.74387 1.22397 0.97497 1.01064 1.09774 0.90303 1.79286 1.79192 1.80183 0.22821 0.22825 0.22731 0.79635 0.78507 0.91270 0.71898 0.73190 0.91423 0.74387 1.22396 0.97489 1.01117 1.09403 0.91389 1.79962 1.80238 1.78449 0.22762 0.22742 0.22926 0.88309 0.91794 0.68543 0.88060 0.94242 0.57505 1.15913 0.83114 0.82408 0.71958 0.95639 0.98554 1.17547 0.08489 0.14350 0.46187 1.15971 0.83031 0.88431 0.73876 0.99953 1.03349 0.91219 0.04787 0.15185 0.31580 1.15965 0.83044 0.87652 0.72607 0.92892 1.08688 0.94435 -0.03276 0.27108 0.32744 1.15968 0.83036 0.88195 0.72796 1.12752 0.90422 0.92211 0.29502 -0.09089 0.30919 1.15909 0.83126 0.82127 0.70404 0.96255 0.97535 1.18626 0.06800 0.16987 0.46554 1.17438 0.81420 0.73639 0.53858 0.82727 0.83881 0.91322 0.02130 0.07621 0.08900 1.17426 0.81432 0.72696 0.68319 0.93217 0.91046 0.86441 0.23812 0.19227 0.13474 1.17424 0.81431 0.72367 0.70490 0.88166 0.91371 0.91617 0.15631 0.22321 0.20594 1.17441 0.81428 0.78343 0.22952 0.88090 0.87693 0.78340 -0.01450 0.23460 0.18721 1.17440 0.81419 0.77852 0.25166 0.88568 0.88079 0.78029 0.12190 -0.21756 0.21653 1.17441 0.81429 0.78388 0.21618 0.87860 0.87544 0.78335 0.10295 0.09817 0.18292 1.17486 0.81358 0.70272 1.15095 0.77150 0.86135 0.74546 0.18492 0.17986 0.16364 1.17423 0.81443 0.73102 0.70767 0.75236 0.99290 0.94945 0.07553 0.22685 0.19805 0.51270 0.23605 0.49086 0.18857 0.50976 0.27796 0.50955 0.29043 0.50874 0.23592 0.50949 0.28644 0.50954 0.25704 0.50921 0.26298 0.49087 0.18249 0.51096 0.26152 0.50285 0.20499 0.51101 0.26222 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 Cl Cl N N N N N C C C C C C C C H H H H H H H H H H H H 0.099908 0.116177 0.082861 -0.341594 -0.073801 -0.118598 -0.067124 -0.343228 -0.029357 -0.670901 -0.714111 0.049838 0.313584 0.089809 -0.748832 -0.622482 0.251255 0.320569 0.212284 0.200024 0.255332 0.204069 0.233421 0.227812 0.326641 0.227513 0.292156 0.226776 0.00000 9.35890676e-01 1.83483461e+00 9.03909527e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3788 4.6637 0.2298 5.2404 -100.5361 -110.9173 -116.6363 -9.4056 -0.8543 0.5839 8.8271 -1.5540 -7.2731 -9.4056 -0.8543 0.5839 115.9998 209.2842 15.1897 15.3881 89.2694 3.6562 26.1845 51.1231 8.1794 0.4561 -3870.6043 -2687.3486 -588.7713 -295.8473 -51.7049 -332.9182 -40.4258 -54.4964 -58.8362 -1051.2637 -773.7452 -570.6492 -4.1263 -23.5567 -63.8722 0 -1964.9833009 2.509E-9 3.313E-5 6.5627548,-1.1553962,-5.4073586,-6.9928012,-0.6351802,0.4341035 C01 [X(C8H12Cl3N5)] 0.9358907 1.8348346 0.090391 @ 0.000028141 0.000005125 0.000013245 -0.000002671 0.000001248 -0.000001090 -0.000013543 -0.000009077 0.000018621 -0.000004590 0.000002904 -0.000006829 0.000019837 0.000066918 -0.000016269 -0.000131207 -0.000034441 -0.000003875 -0.000044452 -0.000070520 -0.000000534 -0.000010923 -0.000006754 -0.000053255 0.000002962 0.000001377 0.000000684 -0.000003071 0.000007712 -0.000009081 -0.000005573 -0.000006647 -0.000003319 0.000012467 -0.000073906 0.000016980 0.000024551 -0.000011523 -0.000002145 0.000149728 0.000123874 0.000028869 -0.000008415 -0.000005482 -0.000075203 -0.000028421 0.000006640 0.000031332 -0.000004613 0.000011856 0.000007517 -0.000000878 -0.000003488 0.000017943 -0.000001419 -0.000003804 0.000005857 -0.000001319 -0.000001874 0.000008697 -0.000001597 -0.000004202 0.000005842 0.000005187 0.000009342 0.000006972 0.000005115 0.000010705 0.000010382 0.000003374 0.000009988 0.000012209 -0.000002264 0.000000585 0.000020459 0.000016867 0.000006469 -0.000008524 -0.000003485 -0.000014571 -0.000032435 0.000000212 -0.000018451 0.000006950 272.47809999999987 AuxInfo=1/0/N:10,11,16,9,13,14,12,15,1,2,3,8,4,7,5,6/E:(1,2)(9,10,11)/CRV:5.3,6.3,7.3,14.2,15.2,16.2/rA:28ClClClNN2N2N2NCCCC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s9;s4s5s6;s5s7;s6s7s8;s1s2s3s13;s8;s9;s4;s10;s10;s10;s11;s11;s11;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000033834 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H12Cl3N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.47809999999987 0 1 AuxInfo=1/0/N:10,11,16,9,13,14,12,15,1,2,3,8,4,7,5,6/E:(1,2)(9,10,11)/CRV:5.3,6.3,7.3,14.2,15.2,16.2/rA:28ClClClNN2N2N2NCCCC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s9;s4s5s6;s5s7;s6s7s8;s1s2s3s13;s8;s9;s4;s10;s10;s10;s11;s11;s11;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31589.inp" -scrdir="/scratch/" chk=000033834-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 000033834 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 35 35 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000204 0.000062 0.147591 0.031188 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.238128e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1495.1589171032 208 468 208 73 73 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 0 272.47809999999987 AuxInfo=1/0/N:10,11,16,9,13,14,12,15,1,2,3,8,4,7,5,6/E:(1,2)(9,10,11)/CRV:5.3,6.3,7.3,14.2,15.2,16.2/rA:28ClClClNN2N2N2NCCCC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s9;s4s5s6;s5s7;s6s7s8;s1s2s3s13;s8;s9;s4;s10;s10;s10;s11;s11;s11;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.009121 0.000000 3.032749 3.021037 0.000000 6.150350 5.019419 5.848946 0.000000 3.906624 2.934858 3.669064 2.355884 0.000000 5.217367 5.282836 5.132009 2.340226 2.447752 0.000000 3.057507 4.064959 3.239074 4.107357 2.424464 2.442781 0.000000 5.152345 6.365889 5.335655 4.674441 4.113983 2.335302 2.362052 0.000000 6.588959 4.793864 6.181557 1.483464 2.850481 3.743558 5.093523 6.048531 0.000000 7.056402 4.924898 5.973475 2.498961 3.364766 4.463474 5.574438 6.655549 1.546715 0.000000 7.898130 6.128017 7.710907 2.457510 4.275849 4.746014 6.405269 7.066887 1.541528 2.564891 0.000000 4.968211 4.316837 4.753821 1.364205 1.390985 1.370927 2.743223 3.559435 2.522287 3.278739 3.733821 0.000000 2.798240 2.824755 2.771986 3.546557 1.350931 2.723818 1.354425 3.555748 4.199326 4.616990 5.604455 2.298787 0.000000 4.359297 5.112564 4.438870 3.562830 2.746132 1.373385 1.382849 1.367862 4.835948 5.440694 5.973916 2.313808 2.297997 0.000000 1.861837 1.847576 1.875934 4.825821 2.470473 4.261009 2.444343 4.806157 5.144442 5.365921 6.582741 3.719059 1.537796 3.697535 0.000000 5.064202 6.862578 5.418791 6.035100 5.094551 3.724208 2.857018 1.465879 7.344057 7.887301 8.437230 4.822651 4.208756 2.509528 5.118169 0.000000 5.883177 3.951321 5.776799 2.087244 2.516010 3.991132 4.876477 6.169639 1.104625 2.162772 2.180482 2.665476 3.814324 4.875254 4.539421 7.353650 0.000000 6.952264 6.022312 6.663773 1.022409 3.263940 2.463867 4.649415 4.711573 2.176742 3.100526 2.603114 2.030228 4.327497 3.824935 5.706639 6.151007 2.963096 0.000000 7.586401 5.130375 6.512552 3.453465 4.138496 5.501072 6.453808 7.693015 2.190084 1.105370 2.820152 4.251050 5.375861 6.439610 5.906391 8.893282 2.510318 4.057854 0.000000 7.874744 5.915824 6.608241 2.787840 4.079454 4.652441 6.059246 6.811972 2.199870 1.105868 2.830745 3.690691 5.278675 5.725857 6.165304 8.098665 3.092618 3.052333 1.792448 0.000000 6.324366 4.215553 4.950679 2.748459 2.836300 4.220705 4.918665 6.216442 2.187356 1.103005 3.516946 3.055390 3.924577 4.973154 4.543916 7.329218 2.485555 3.496381 1.788810 1.797332 0.000000 8.659036 6.982455 8.260057 2.745842 4.880297 4.926860 6.851311 7.220576 2.198189 2.837577 1.107622 4.109236 6.185618 6.245224 7.281354 8.645795 3.107462 2.520632 3.197077 2.654164 3.844877 0.000000 7.853213 6.363821 8.073331 2.713788 4.479713 4.746213 6.437025 6.975354 2.198645 3.528685 1.104644 3.869698 5.727736 5.951449 6.751878 8.334128 2.524730 2.753445 3.825292 3.851796 4.363565 1.796382 0.000000 8.401961 6.325296 8.167257 3.419512 4.926255 5.737055 7.202008 8.059935 2.181284 2.800610 1.103515 4.618626 6.266062 6.906922 7.058470 9.396788 2.532503 3.677208 2.603963 3.161183 3.806718 1.783165 1.788997 0.000000 6.106690 7.135106 6.230582 4.691129 4.637707 2.439599 3.259938 1.021309 6.146291 6.800096 6.997683 3.799771 4.321944 2.024568 5.680315 2.168515 6.413896 4.505097 7.871633 6.821570 6.492785 7.017357 6.871471 8.046035 0.000000 5.854362 7.568748 5.764554 6.646691 5.793100 4.347736 3.606380 2.129857 7.970833 8.359906 9.085815 5.479351 4.927808 3.228522 5.789412 1.105934 8.075121 6.700591 9.390467 8.464761 7.758110 9.198779 9.068243 10.054997 2.574603 0.000000 4.107308 6.114570 4.561610 6.113515 4.762648 3.944508 2.352765 2.086658 7.289997 7.775778 8.498472 4.799668 3.667834 2.583560 4.311324 1.100040 7.161235 6.405789 8.716802 8.110317 7.116890 8.822053 8.432014 9.383982 3.017086 1.795251 0.000000 5.485770 7.523095 6.303185 6.644972 5.804263 4.347646 3.619796 2.128738 7.977502 8.671309 8.963015 5.483697 4.940965 3.233620 5.820285 1.105862 7.947577 6.700666 9.669819 8.904128 8.186174 9.190442 8.733367 9.942231 2.564380 1.798938 1.796161 0.000000 C8H12Cl3N5 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 0 272.47809999999987 AuxInfo=1/0/N:10,11,16,9,13,14,12,15,1,2,3,8,4,7,5,6/E:(1,2)(9,10,11)/CRV:5.3,6.3,7.3,14.2,15.2,16.2/rA:28ClClClNN2N2N2NCCCC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s9;s4s5s6;s5s7;s6s7s8;s1s2s3s13;s8;s9;s4;s10;s10;s10;s11;s11;s11;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4172672 0.2856283 0.1963433 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= 42564 LenC2= 7546 LenP2D= 23358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.35D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1964.67766590937 -1964.00123094961 0.676434959765 -1964.75091312029 -0.749682170685 -1964.90992993256 -0.159016812274 -1964.95112510458 -0.041195172015 -1964.97962065363 -0.028495549047 -1964.98243496200 -0.002814308373 -1964.98310050290 -0.000665540904 -1964.98317841434 -0.000077911432 -1964.98318363337 -0.000005219030 -1964.98328503861 -0.000101405241 -1964.98328430738 0.000000731229 -1964.98328558520 -0.000001277826 -1964.98328574758 -0.000000162379 -1964.98328581796 -0.000000070376 -1964.98328582548 -0.000000007519 -1964.98328582585 -0.000000000370 -1964.98328582591 -0.000000000064 -1964.98328582591 0.000000000003 -1964.98328583 19 1.958426652212e+03 -7.632884453589e+03 2.214315598448e+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=240810800. 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= 1.13D-14 1.15D-09 XBig12= 3.68D+02 9.69D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.13D-14 1.15D-09 XBig12= 1.74D+02 3.29D+00. 84 vectors produced by pass 2 Test12= 1.13D-14 1.15D-09 XBig12= 8.94D-01 1.36D-01. 84 vectors produced by pass 3 Test12= 1.13D-14 1.15D-09 XBig12= 8.58D-04 2.97D-03. 61 vectors produced by pass 4 Test12= 1.13D-14 1.15D-09 XBig12= 3.63D-07 6.89D-05. 12 vectors produced by pass 5 Test12= 1.13D-14 1.15D-09 XBig12= 5.31D-11 5.52D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.15D-09 XBig12= 6.86D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.359 -27.528 172.229 -1.511 0.191 110.186 350.146 -64.792 309.145 -3.519 5.485 193.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1556.100S Tue May 2 12:13:12 2017 -100.71193 -100.71101 -100.71067 -14.03811 -14.03368 -14.00851 -14.00635 -14.00524 -10.07270 -10.01888 -10.01781 -10.00340 -9.94907 -9.93197 -9.89993 -9.88677 -9.19068 -9.18969 -9.18928 -7.01756 -7.01651 -7.01598 -7.00241 -7.00183 -7.00149 -7.00106 -7.00096 -7.00076 -0.96069 -0.89543 -0.87757 -0.84097 -0.81505 -0.80736 -0.75124 -0.75055 -0.71512 -0.66073 -0.65279 -0.62795 -0.59173 -0.56593 -0.55841 -0.51067 -0.49886 -0.47138 -0.44036 -0.43499 -0.41974 -0.41829 -0.41333 -0.40521 -0.40263 -0.39178 -0.37078 -0.35764 -0.35125 -0.34368 -0.33036 -0.31906 -0.31558 -0.30846 -0.30284 -0.29174 -0.28897 -0.27989 -0.26823 -0.26353 -0.25380 -0.22238 -0.21753 -0.21345 -0.21176 -0.09337 -0.07889 -0.04437 -0.03226 -0.00526 0.05994 0.06256 0.07471 0.08637 0.09264 0.10968 0.11413 0.11954 0.13559 0.13741 0.14501 0.14719 0.15965 0.16487 0.17174 0.17557 0.17827 0.18859 0.19221 0.20232 0.21166 0.22419 0.24034 0.24625 0.25413 0.26819 0.27410 0.27489 0.28157 0.30800 0.31043 0.31416 0.32211 0.32611 0.33423 0.33818 0.34549 0.35209 0.36968 0.38423 0.39350 0.40888 0.41803 0.42008 0.43764 0.44619 0.45922 0.47687 0.48826 0.53111 0.54330 0.54662 0.55187 0.56076 0.57210 0.58527 0.60326 0.61679 0.63084 0.65524 0.65900 0.66792 0.68553 0.70631 0.70842 0.72037 0.73510 0.75377 0.76312 0.77458 0.79592 0.80168 0.83362 0.84469 0.86234 0.87299 0.88967 0.92688 0.94495 0.95070 0.96942 0.98019 0.99916 1.03720 1.04290 1.06239 1.07116 1.07998 1.09242 1.11486 1.11975 1.12894 1.13984 1.16448 1.21022 1.26203 1.30080 1.33938 1.38837 1.42942 1.50030 1.51562 5.86133 5.86407 5.88688 5.89552 5.89882 5.90845 5.91123 5.91320 5.92164 8.61868 8.70195 8.74931 22.38270 22.43852 22.44839 22.50745 22.53362 22.55156 22.62578 22.63284 31.45652 31.48304 31.50445 31.55342 31.56085 217.49734 217.58037 217.63412 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 Cl Cl N N N N N C C C C C C C C H H H H H H H H H H H H 0.099961 0.116133 0.082893 -0.341567 -0.073841 -0.118671 -0.067252 -0.343264 -0.029359 -0.670862 -0.714151 0.049914 0.313635 0.089920 -0.748843 -0.622495 0.251247 0.320553 0.212290 0.200016 0.255325 0.204071 0.233431 0.227831 0.326636 0.227524 0.292154 0.226772 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 Cl Cl Cl N N N N N C C C C C C C C 0.099961 0.116133 0.082893 -0.021014 -0.073841 -0.118671 -0.067252 -0.016628 0.221887 -0.003231 -0.048819 0.049914 0.313635 0.089920 -0.748843 0.123955 0.00000 1.34781298e+00 1.56004437e+00 -8.48669605e-03 1.98359397e+02 -2.75276892e+01 1.72228909e+02 -1.51148498e+00 1.91181760e-01 1.10186142e+02 -9.2524 -3.5254 -0.0010 -0.0007 0.0015 7.7601 9.0366 32.7006 54.0812 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 6.0401 32.5449 54.0744 75.7842 85.3181 105.3752 120.4728 126.5533 170.0589 177.6779 210.7355 214.7375 215.9793 221.5912 251.3147 251.7277 282.3081 291.7785 325.9736 374.1439 399.9641 411.4330 455.8217 517.0860 570.9464 606.6794 620.5928 625.8845 660.0122 714.8733 743.4263 750.3167 752.3245 810.6249 841.4036 893.7079 916.9309 924.8522 950.5564 987.1663 1032.0172 1094.7051 1125.6465 1136.7270 1140.4936 1167.3103 1181.6305 1253.9000 1277.9327 1310.4365 1349.0866 1370.4531 1377.5023 1394.1197 1405.7153 1431.9157 1453.0802 1462.8555 1469.3456 1478.0422 1484.2941 1487.2812 1489.8085 1494.8560 1560.0494 1604.9622 2977.3502 2979.2745 2983.0299 3033.9939 3055.6016 3071.7269 3083.3154 3095.8276 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