Gaussian 09 GINC-KIMIK2125 CBGUSER 000035083 EM64L-G09RevD.01 8-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 346.4936999999999 0 1 AuxInfo=1/0/N:19,20,21,16,17,18,13,14,15,1,2,3,7,8,9,10,11,12,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.2,17.2,18.2,19.1,20.1,21.1/rA:30ClClClO1O1O1NNNN2N2N2C3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;;;;;;;s7s10s11;s8s10s12;s9s11s12;s4s7;s5s8;s6s9;s1s16;s2s17;s3s18;s7;s8;s9;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30373.inp" -scrdir="/scratch/" chk=000035083.chk nprocshared=8 mem=31GB #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 000035083 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 35 35 35 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 16 17 18 19 19 20 20 21 21 19 20 21 16 17 18 13 16 22 14 17 23 15 18 24 13 14 13 15 14 15 19 20 21 25 26 27 28 29 30 1.7705 1.7706 1.7706 1.2283 1.2282 1.2282 1.4031 1.3968 1.0168 1.4031 1.3969 1.0168 1.4032 1.3968 1.0168 1.3429 1.3428 1.3427 1.3428 1.3428 1.3427 1.5105 1.5105 1.5107 1.0925 1.0934 1.0926 1.0934 1.0926 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 16 14 14 17 15 15 18 13 13 14 7 7 10 8 8 10 9 9 11 4 4 7 5 5 8 6 6 9 1 1 1 16 16 25 2 2 2 17 17 27 3 3 3 18 18 29 7 7 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 22 22 17 23 23 18 24 24 14 15 15 10 11 11 10 12 12 11 12 12 7 19 19 8 20 20 9 21 21 16 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 127.8862 113.9662 118.1475 127.8763 113.9732 118.1505 127.8756 113.9706 118.1538 113.3667 113.3669 113.3665 116.6852 116.682 126.6328 116.6847 116.6848 126.6305 116.6967 116.6668 126.6365 127.1349 120.4407 112.4152 127.1394 120.4382 112.4135 127.1459 120.4339 112.4111 107.7676 108.4547 109.1501 112.8662 109.3267 109.2069 107.7593 108.4523 109.1494 112.8667 109.3417 109.2025 107.7615 108.4603 109.1489 112.8671 109.3317 109.2025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 22 22 13 13 22 22 17 17 23 23 14 14 23 23 18 18 24 24 15 15 24 24 14 14 13 13 15 15 13 13 15 15 14 14 4 4 4 7 7 7 5 5 5 8 8 8 6 6 6 9 9 9 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 13 13 14 14 13 13 15 15 14 14 15 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 11 10 11 4 19 4 19 10 12 10 12 5 20 5 20 11 12 11 12 6 21 6 21 7 11 8 12 7 10 9 12 8 10 9 11 1 25 26 1 25 26 2 27 28 2 27 28 3 29 30 3 29 30 0.0038 179.9995 -179.9181 0.0776 -0.0002 -178.8917 179.9189 1.0274 -0.0124 179.9953 -179.931 0.0767 -0.0049 -178.9113 179.9108 1.0043 0.0259 -179.995 -179.9107 0.0685 -0.0006 -178.9032 179.9336 1.031 179.9925 -0.0028 -179.9898 0.0017 -179.9987 -0.0035 179.9889 0.0122 179.997 0.0055 -179.9899 -0.0131 -58.8199 -178.5488 59.6978 120.1552 0.4262 -121.3272 -58.8361 -178.5568 59.6844 120.1529 0.4322 -121.3267 -58.8294 -178.5617 59.6863 120.1561 0.4238 -121.3283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 180 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 30 30 30 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= 12246 NPrTT= 61191 LenC2= 9516 LenP2D= 29239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.95D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00116 0.00293 0.00657 0.01162 0.01390 0.01590 0.01687 0.01690 0.01703 0.01722 0.01862 0.02129 0.02336 0.02431 0.02488 0.03409 0.03812 0.03889 0.04295 0.04534 0.06038 0.06718 0.06781 0.06995 0.07683 0.07710 0.14387 0.15706 0.15779 0.15917 0.16006 0.16044 0.16111 0.16234 0.16467 0.20315 0.21787 0.21911 0.22194 0.22556 0.22905 0.23241 0.24353 0.24703 0.24950 0.25020 0.25073 0.25121 0.25501 0.25953 0.25989 0.27901 0.28491 0.28602 0.29338 0.30229 0.31555 0.34324 0.34432 0.34448 0.34518 0.34557 0.34656 0.37325 0.43840 0.44759 0.44870 0.44951 0.45017 0.45369 0.45969 0.46290 0.46849 0.48935 0.51565 0.51924 0.53975 0.55891 0.56598 0.56919 0.89613 0.91761 0.92441 RFO step: Lambda=-6.96085834D-08. 1 2 3 0.00105537 0.00000117 0.00000000 0.00000064 0.00000011 0.00000011 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 3.57931 3.58480 3.58123 2.36983 2.36917 2.37399 2.63683 2.64388 1.94702 2.63974 2.64321 1.94525 2.64388 2.63673 1.94514 2.57330 2.57757 2.60167 2.56315 2.59113 2.59233 2.90383 2.90463 2.90295 2.07849 2.07830 2.07837 2.07819 2.07840 2.07828 2.26593 1.97749 2.03976 2.26644 1.98461 2.03214 2.25819 1.98705 2.03794 1.98034 1.98955 1.99441 2.11061 1.96374 2.20884 2.10511 1.97680 2.20127 2.10976 1.98147 2.19195 2.21619 2.04306 2.02393 2.21976 2.04117 2.02225 2.21632 2.04085 2.02601 2.02814 1.85299 1.85372 1.90336 1.90329 1.92031 2.02793 1.85116 1.85153 1.90513 1.90440 1.92163 2.02546 1.85230 1.85261 1.90527 1.90513 1.92103 0.00942 -3.13164 -3.13651 0.00561 -0.00113 3.13814 -3.13825 0.00101 0.00957 -3.13266 -3.13319 0.00776 0.00377 -3.14061 -3.13662 0.00219 0.00202 -3.13956 -3.13995 0.00166 -0.00093 3.13962 3.14105 -0.00159 -3.13997 0.00102 3.14141 0.00054 3.13944 -0.00159 -3.14089 0.00068 3.14099 -0.00129 -3.14101 0.00061 -3.13737 1.05335 -1.04400 0.00631 -2.08616 2.09968 -3.13276 1.05914 -1.04155 0.01132 -2.07997 2.10253 -3.13706 1.05492 -1.04556 0.00547 -2.08573 2.09697 -0.00003 -0.00002 -0.00002 -0.00005 -0.00005 -0.00009 0.00001 0.00003 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00005 -0.00001 0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00005 0.00001 0.00003 -0.00003 0.00002 0.00003 -0.00006 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00006 -0.00001 -0.00006 -0.00004 0.00000 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00006 0.00004 0.00000 -0.00002 -0.00004 0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00004 -0.00005 0.00000 0.00006 -0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00005 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00004 0.00000 0.00003 -0.00003 0.00003 -0.00004 0.00002 0.00004 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00005 -0.00010 0.00003 -0.00010 0.00010 -0.00004 0.00002 -0.00002 0.00004 -0.00007 -0.00008 0.00006 0.00008 -0.00006 0.00007 -0.00137 -0.00121 -0.00095 -0.00078 0.00020 0.00046 -0.00024 0.00002 0.00009 -0.00012 -0.00038 -0.00058 -0.00043 0.00008 0.00004 0.00056 -0.00043 -0.00038 -0.00011 -0.00005 0.00025 0.00013 -0.00008 -0.00020 -0.00018 -0.00037 0.00021 0.00044 -0.00016 0.00002 0.00039 0.00034 0.00007 -0.00014 -0.00034 -0.00028 -0.00053 -0.00056 -0.00057 -0.00076 -0.00079 -0.00080 -0.00068 -0.00076 -0.00081 -0.00114 -0.00122 -0.00127 0.00001 0.00010 0.00000 0.00012 0.00021 0.00011 -0.00004 -0.00001 -0.00003 -0.00002 -0.00001 -0.00005 0.00001 0.00006 -0.00002 -0.00001 0.00006 -0.00001 -0.00005 0.00007 -0.00001 0.00004 0.00005 -0.00002 0.00004 -0.00004 -0.00002 -0.00002 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00009 0.00009 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00006 0.00013 -0.00019 -0.00004 0.00005 -0.00001 0.00000 0.00011 -0.00011 -0.00012 0.00010 -0.00002 -0.00008 0.00005 0.00008 0.00011 0.00000 -0.00006 -0.00009 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00083 0.00066 0.00058 0.00040 0.00033 0.00062 0.00059 0.00088 0.00187 0.00191 0.00113 0.00117 0.00035 0.00046 0.00111 0.00122 -0.00034 0.00008 -0.00023 0.00018 -0.00008 -0.00036 -0.00019 -0.00047 0.00017 0.00038 0.00006 0.00001 -0.00017 -0.00036 0.00041 -0.00006 -0.00040 -0.00036 -0.00006 0.00038 -0.00090 -0.00089 -0.00097 -0.00116 -0.00115 -0.00123 -0.00149 -0.00149 -0.00148 -0.00159 -0.00159 -0.00158 0.00130 0.00132 0.00130 0.00155 0.00157 0.00155 -0.00006 0.00000 0.00004 -0.00003 -0.00007 -0.00009 0.00002 0.00003 0.00000 -0.00004 0.00008 -0.00001 -0.00003 0.00012 -0.00001 0.00003 0.00006 -0.00004 0.00003 -0.00004 -0.00007 0.00002 0.00004 0.00000 -0.00005 0.00004 -0.00005 0.00003 0.00000 -0.00001 0.00006 -0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00000 0.00005 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00004 0.00005 -0.00002 0.00009 0.00008 -0.00017 0.00000 0.00005 -0.00005 0.00002 0.00013 -0.00015 -0.00012 0.00010 0.00000 -0.00002 -0.00005 0.00011 0.00001 0.00010 -0.00010 -0.00007 0.00001 0.00006 -0.00005 -0.00009 0.00005 0.00005 -0.00006 0.00010 -0.00054 -0.00055 -0.00037 -0.00038 0.00053 0.00108 0.00035 0.00090 0.00196 0.00179 0.00075 0.00059 -0.00008 0.00055 0.00115 0.00178 -0.00077 -0.00030 -0.00034 0.00013 0.00017 -0.00023 -0.00027 -0.00067 -0.00001 0.00000 0.00027 0.00045 -0.00033 -0.00034 0.00081 0.00028 -0.00033 -0.00050 -0.00040 0.00010 -0.00143 -0.00145 -0.00154 -0.00192 -0.00194 -0.00203 -0.00217 -0.00225 -0.00229 -0.00273 -0.00282 -0.00285 0.00131 0.00142 0.00130 0.00167 0.00178 0.00166 3.57925 3.58480 3.58126 2.36980 2.36910 2.37390 2.63685 2.64391 1.94702 2.63970 2.64329 1.94524 2.64385 2.63685 1.94514 2.57333 2.57762 2.60163 2.56319 2.59109 2.59226 2.90384 2.90467 2.90294 2.07844 2.07834 2.07833 2.07822 2.07840 2.07826 2.26598 1.97746 2.03974 2.26641 1.98465 2.03212 2.25816 1.98710 2.03792 1.98031 1.98955 1.99447 2.11061 1.96371 2.20886 2.10512 1.97682 2.20125 2.10973 1.98153 2.19193 2.21628 2.04315 2.02375 2.21976 2.04122 2.02220 2.21634 2.04098 2.02586 2.02802 1.85308 1.85372 1.90334 1.90325 1.92042 2.02794 1.85126 1.85142 1.90506 1.90440 1.92169 2.02541 1.85221 1.85266 1.90533 1.90508 1.92113 0.00888 -3.13219 -3.13688 0.00523 -0.00060 3.13921 -3.13790 0.00191 0.01153 -3.13086 -3.13245 0.00835 0.00368 -3.14006 -3.13547 0.00397 0.00125 -3.13985 -3.14029 0.00179 -0.00076 3.13938 3.14078 -0.00226 -3.13997 0.00102 -3.14151 0.00099 3.13912 -0.00192 -3.14008 0.00096 3.14066 -0.00178 -3.14140 0.00071 -3.13880 1.05190 -1.04554 0.00439 -2.08810 2.09765 -3.13492 1.05688 -1.04384 0.00859 -2.08278 2.09968 -3.13575 1.05634 -1.04426 0.00714 -2.08396 2.09863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000018 0.005794 0.001055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.356812e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 16 17 18 19 19 20 20 21 21 19 20 21 16 17 18 13 16 22 14 17 23 15 18 24 13 14 13 15 14 15 19 20 21 25 26 27 28 29 30 1.8941 1.897 1.8951 1.2541 1.2537 1.2563 1.3954 1.3991 1.0303 1.3969 1.3987 1.0294 1.3991 1.3953 1.0293 1.3617 1.364 1.3767 1.3564 1.3712 1.3718 1.5366 1.5371 1.5362 1.0999 1.0998 1.0998 1.0997 1.0998 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 16 14 14 17 15 15 18 13 13 14 7 7 10 8 8 10 9 9 11 4 4 7 5 5 8 6 6 9 1 1 1 16 16 25 2 2 2 17 17 27 3 3 3 18 18 29 7 7 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 22 22 17 23 23 18 24 24 14 15 15 10 11 11 10 12 12 11 12 12 7 19 19 8 20 20 9 21 21 16 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 129.8281 113.3018 116.8698 129.8573 113.7096 116.433 129.385 113.8496 116.7653 113.4653 113.9931 114.2715 120.929 112.5138 126.5572 120.6139 113.2625 126.1236 120.8805 113.5302 125.5893 126.9784 117.059 115.9625 127.1829 116.9505 115.8664 126.986 116.932 116.082 116.2036 106.1683 106.2104 109.0546 109.0507 110.0257 116.1919 106.0636 106.0846 109.1559 109.1139 110.1011 116.0501 106.1288 106.1466 109.1641 109.1562 110.0667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 22 22 13 13 22 22 17 17 23 23 14 14 23 23 18 18 24 24 15 15 24 24 14 14 13 13 15 15 13 13 15 15 14 14 4 4 4 7 7 7 5 5 5 8 8 8 6 6 6 9 9 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 13 13 14 14 13 13 15 15 14 14 15 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 10 11 10 11 4 19 4 19 10 12 10 12 5 20 5 20 11 12 11 12 6 21 6 21 7 11 8 12 7 10 9 12 8 10 9 11 1 25 26 1 25 26 2 27 28 2 27 28 3 29 30 3 29 0.5399 -179.4299 -179.7089 0.3214 -0.0648 179.8019 -179.8087 0.058 0.5486 -179.488 -179.5188 0.4446 0.2158 -179.9437 -179.7153 0.1252 0.1155 -179.8833 -179.9062 0.095 -0.0533 179.8867 179.9689 -0.091 -179.9068 0.0583 -180.0106 0.031 179.8769 -0.0908 -179.9596 0.0391 179.9653 -0.0738 -179.9663 0.0349 -179.7581 60.3525 -59.8167 0.3614 -119.528 120.3028 -179.4937 60.684 -59.6762 0.6488 -119.1735 120.4663 -179.7404 60.4426 -59.9062 0.3133 -119.5037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.4936999999999 AuxInfo=1/0/N:19,20,21,16,17,18,13,14,15,1,2,3,7,8,9,10,11,12,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.2,17.2,18.2,19.1,20.1,21.1/rA:30ClClClO1O1O1NNNN2N2N2C3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;;;;;;;s7s10s11;s8s10s12;s9s11s12;s4s7;s5s8;s6s9;s1s16;s2s17;s3s18;s7;s8;s9;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.050246 0.000000 10.223153 11.709532 0.000000 3.043135 6.136059 9.460162 0.000000 6.135746 3.043125 9.935740 3.321355 0.000000 7.720212 9.935956 3.043125 6.870093 7.899291 0.000000 3.656711 7.302560 7.302332 2.351908 4.588722 4.589095 0.000000 7.302287 3.656720 8.143018 4.588942 2.351869 6.515870 4.674598 0.000000 8.143233 8.143128 3.656689 6.515999 6.515719 2.351859 4.674644 4.674384 0.000000 5.262181 5.262197 7.407167 2.769667 2.769421 5.160176 2.337617 2.337537 4.084259 0.000000 5.861384 7.407245 5.262273 4.319167 5.159825 2.769818 2.337429 4.084237 2.337770 2.399559 0.000000 7.407065 5.861570 5.861358 5.160049 4.319161 4.319081 4.084204 2.337569 2.337363 2.399560 2.399555 0.000000 4.885164 6.561096 6.560951 3.002755 4.058244 4.058539 1.403130 3.529855 3.529880 1.342874 1.342699 2.681074 0.000000 6.560909 4.885187 7.019992 4.058425 3.002605 5.171498 3.529835 1.403135 3.529728 1.342782 2.681103 1.342819 2.244263 0.000000 7.019925 7.020065 4.885235 5.171411 5.171288 3.002677 3.529687 3.529760 1.403231 2.681028 1.342781 1.342744 2.244119 2.244183 0.000000 2.654870 7.090889 8.674524 1.228302 4.278689 5.977302 1.396844 5.059161 5.991835 2.865651 3.674444 5.063485 2.515382 4.204571 4.756601 0.000000 7.090413 2.654890 9.449679 4.278685 1.228186 7.673213 5.058971 1.396864 5.991571 2.865416 5.063364 3.674547 4.204436 2.515297 4.756589 5.057749 0.000000 8.393832 9.449722 2.654955 7.180285 7.673013 1.228211 5.059121 5.991508 1.396755 5.063442 2.865683 3.674269 4.204513 4.756546 2.515279 6.449467 7.262448 0.000000 1.770499 8.456872 9.338117 2.381223 5.672726 6.575627 2.416974 6.569124 7.049493 4.348472 4.718632 6.435742 3.781843 5.675863 5.945934 1.510470 6.530718 7.267460 0.000000 8.456197 1.770650 10.465800 5.672702 2.381132 8.931618 6.568990 2.417000 7.049278 4.348299 6.435733 4.718841 5.675802 3.781837 5.946043 6.530739 1.510510 8.391066 7.981760 0.000000 9.870197 10.465890 1.770555 8.667732 8.931470 2.381229 6.569265 7.049206 2.416996 6.435851 4.348685 4.718580 5.675978 5.945996 3.781944 7.958570 8.391086 1.510650 8.765793 9.381053 0.000000 3.804449 8.276059 6.887425 3.220641 5.599926 4.084613 1.016787 5.529281 4.678385 3.222592 2.434158 4.592183 2.040016 4.282904 3.764553 2.079677 6.023656 4.773970 2.502965 7.529979 6.266777 0.000000 8.275760 3.804391 8.062144 5.600170 3.220610 6.753470 5.529346 1.016801 4.678140 3.222570 4.592337 2.434404 4.282996 2.040108 3.764748 6.023884 2.079737 6.059717 7.530144 2.503020 6.936098 6.319140 0.000000 8.993017 8.062088 3.804510 7.195956 6.753203 3.220600 5.529290 4.677978 1.016787 4.592172 3.222714 2.434057 4.282906 3.764513 2.040154 6.791288 6.059645 2.079662 7.933755 6.936069 2.502996 5.625133 4.460560 0.000000 2.356454 9.241636 8.741845 3.287257 6.459166 5.972153 2.484015 7.048558 6.789504 4.732916 4.534117 6.549352 3.876197 5.992889 5.847350 2.181189 7.199641 6.801981 1.092515 8.688577 8.264175 2.112930 7.955150 7.737065 0.000000 2.366523 8.528332 10.145429 2.703112 5.946570 7.273124 3.146681 7.027716 7.730706 4.900275 5.416324 7.043205 4.447494 6.223961 6.611834 2.137840 6.876972 7.963280 1.093445 8.277941 9.457353 3.266720 8.002887 8.599396 1.781912 0.000000 9.241006 2.356584 10.127769 6.459254 3.287201 8.847292 7.048537 2.484050 6.789320 4.732824 6.549470 4.534398 5.992928 3.876260 5.847563 7.199770 2.181261 8.172276 8.688672 1.092553 9.017775 7.955093 2.112975 6.523979 9.308613 9.035129 0.000000 8.527301 2.366614 11.014765 5.946371 2.703162 9.568891 7.027388 3.146821 7.730494 4.900081 7.043122 5.416605 6.223815 4.447549 6.611975 6.876767 2.138027 9.057236 8.277599 1.093394 10.057962 8.002500 3.266912 7.631850 9.034665 8.616715 1.781853 0.000000 10.432681 10.127788 2.356607 8.990279 8.847081 3.287305 7.048719 6.789167 2.484092 6.549469 4.733170 4.534101 5.993028 5.847413 3.876388 8.406638 8.172224 2.181390 9.351163 9.017724 1.092553 6.885869 6.523926 2.113007 8.949523 10.037983 8.541416 9.700789 0.000000 10.365175 11.014846 2.366512 9.175892 9.568708 2.703094 7.027896 7.730385 3.146705 7.043302 4.900518 5.416240 6.224097 6.611881 4.447555 8.415254 9.057226 2.138012 9.140535 10.057956 1.093378 6.650744 7.631807 3.266722 8.580537 9.748398 9.700830 10.801385 1.781841 0.000000 0.2126982 0.1171059 0.0780169 -18.75759 -14.08121 -14.07485 -14.07005 -14.04461 -14.03523 -14.02701 -10.05486 -10.05040 -10.04607 -10.04258 -10.03191 -10.02827 -9.97838 -9.97078 -9.96619 -9.19342 -9.18608 -9.18185 -7.01974 -7.01240 -7.00816 -7.00485 -7.00454 -6.99752 -6.99721 -6.99330 -6.99297 -1.02039 -1.00267 -0.99295 -0.98752 -0.92671 -0.92495 -0.88188 -0.85514 -0.85491 -0.82083 -0.81348 -0.80929 -0.70779 -0.69736 -0.67905 -0.63929 -0.63236 -0.60423 -0.59376 -0.56816 -0.53882 -0.52640 -0.49976 -0.48126 -0.47841 -0.47437 -0.46860 -0.46463 -0.45102 -0.44375 -0.43611 -0.41537 -0.40696 -0.40245 -0.39292 -0.38801 -0.38490 -0.37307 -0.36601 -0.36168 -0.35250 -0.33799 -0.33716 -0.28168 -0.27591 -0.27354 -0.27145 -0.26781 -0.26594 -0.26372 -0.26271 -0.25959 -0.25875 -0.25472 -0.22904 -0.21779 -0.20593 -0.10938 -0.10610 -0.06988 -0.04164 -0.03782 0.00536 0.01416 0.01840 0.03169 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-66.3929 366.9640 -165.4903 124.3570 -2572.4027 -1631.4295 -952.4801 77.9394 -82.9886 2.0051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.4936999999999 AuxInfo=1/0/N:19,20,21,16,17,18,13,14,15,1,2,3,7,8,9,10,11,12,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.2,17.2,18.2,19.1,20.1,21.1/rA:30ClClClO1O1O1NNNN2N2N2C3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;;;;;;;s7s10s11;s8s10s12;s9s11s12;s4s7;s5s8;s6s9;s1s16;s2s17;s3s18;s7;s8;s9;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.812844 0.000000 9.679010 8.011737 0.000000 4.073718 7.653339 9.642858 0.000000 7.652664 4.075493 9.078108 3.881670 0.000000 5.881095 9.050115 4.073752 7.068297 8.182742 0.000000 3.017982 7.803134 7.706033 2.375051 4.922297 4.737149 0.000000 7.803812 3.017418 6.805928 4.923339 2.376521 6.588070 4.789500 0.000000 6.897783 6.785997 3.015555 6.646387 6.605676 2.373638 4.701339 4.629032 0.000000 5.407246 5.406156 6.997892 2.930646 2.929998 5.338323 2.398858 2.398407 4.140202 0.000000 4.716968 6.973503 5.401953 4.374683 5.349036 2.914735 2.305123 4.123288 2.396893 2.446027 0.000000 6.960681 4.728570 4.747128 5.340506 4.377257 4.368562 4.110790 2.311781 2.317700 2.438385 2.426369 0.000000 4.341524 6.593987 6.610503 3.047921 4.258373 4.254944 1.395351 3.586179 3.603293 1.361732 1.376745 2.718256 0.000000 6.595510 4.341359 6.118169 4.262098 3.052544 5.295741 3.587259 1.396888 3.554526 1.363990 2.728760 1.371169 2.279032 0.000000 6.073330 6.100337 4.345295 5.300436 5.312167 3.039844 3.529290 3.550278 1.399082 2.743212 1.356362 1.371803 2.292114 2.303982 0.000000 2.918767 8.221450 9.063338 1.254062 4.772530 6.114650 1.399083 5.303527 6.049273 2.992825 3.667345 5.164252 2.530844 4.344583 4.805927 0.000000 8.219009 2.921488 8.200019 4.770750 1.253713 7.827943 5.300493 1.398727 5.984270 2.989611 5.173060 3.671655 4.339626 2.532215 4.822041 5.460819 0.000000 6.804167 8.177306 2.916882 7.351417 7.838340 1.256262 5.159078 5.977558 1.395298 5.177770 2.981822 3.671303 4.348126 4.817406 2.526194 6.557238 7.306019 0.000000 1.894089 9.755164 10.098937 2.384783 6.209538 6.729062 2.490194 6.838724 7.127989 4.506951 4.742630 6.557883 3.848653 5.842583 6.013310 1.536641 6.971124 7.399149 0.000000 9.753096 1.896994 8.882411 6.207914 2.383507 9.073671 6.836120 2.488959 7.043254 4.504157 6.568097 4.750320 5.838360 3.849339 6.034067 6.971374 1.537063 8.417607 8.466950 0.000000 8.230579 8.871214 1.895104 8.871621 9.091415 2.384574 6.695189 7.048508 2.488257 6.579527 4.497036 4.759670 5.848775 6.039053 3.848291 8.093187 8.427663 1.536173 8.917781 9.386738 0.000000 2.393337 8.623871 7.565983 3.247994 5.932231 4.177253 1.030317 5.609796 4.649345 3.276377 2.352721 4.572184 2.036162 4.314588 3.703592 2.078942 6.243071 4.822516 2.579266 7.771083 6.338690 0.000000 8.629620 2.384213 6.328714 5.934070 3.244247 6.735655 5.614701 1.029383 4.562379 3.279645 4.593834 2.373646 4.320127 2.041401 3.739555 6.248894 2.073148 5.954911 7.776662 2.569291 6.837890 6.354912 0.000000 7.887384 6.309349 2.389224 7.324496 6.754017 3.245366 5.548324 4.567648 1.029326 4.614845 3.277266 2.384021 4.336584 3.748910 2.044878 6.848147 5.964353 2.073628 8.015098 6.833536 2.575766 5.596542 4.272994 0.000000 2.440812 10.136373 10.748068 2.694726 6.490050 7.402557 3.200512 7.290752 7.784954 5.037296 5.419102 7.145798 4.490344 6.372274 6.658029 2.162077 7.322762 8.069771 1.099891 8.779331 9.580382 3.329784 8.245500 8.655556 0.000000 2.441344 10.141124 10.764885 2.691124 6.473101 7.422341 3.205178 7.290805 7.799983 5.037670 5.430588 7.154134 4.496029 6.375445 6.669781 2.161951 7.315023 8.088169 1.099788 8.772491 9.600476 3.337782 8.249309 8.669778 1.802155 0.000000 10.142132 2.441889 9.539998 6.494579 2.696911 9.695584 7.292716 3.198316 7.701770 5.037315 7.157220 5.425048 6.370780 4.491554 6.677701 7.329080 2.163707 9.063804 8.786791 1.099829 10.042011 8.245160 3.316999 7.504759 9.150765 8.961106 0.000000 10.133874 2.442126 9.567045 6.468845 2.689635 9.708239 7.286024 3.205778 7.719067 5.034272 7.163386 5.439088 6.369927 4.497742 6.690026 7.312150 2.163093 9.080317 8.768259 1.099731 10.062361 8.241865 3.330436 7.526276 8.948972 9.118278 1.802886 0.000000 8.467975 9.535249 2.441128 9.348322 9.717111 2.695927 7.134995 7.710873 3.199326 7.166310 5.026264 5.437043 6.376664 6.683986 4.490248 8.522752 9.078252 2.163042 9.263679 10.048135 1.099840 6.708704 7.514586 3.327472 9.838542 10.023616 10.774631 10.642534 0.000000 8.464504 9.550758 2.441339 9.356139 9.719149 2.692266 7.136995 7.718328 3.203155 7.171147 5.028146 5.443670 6.379745 6.690218 4.494509 8.527493 9.083752 2.162892 9.267256 10.055640 1.099776 6.707816 7.524663 3.332886 10.007214 9.865323 10.628791 10.800007 1.802554 0.000000 0.1688490 0.1538615 0.0806314 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= 221 221 221 224 225 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 12246 NPrTT= 61191 LenC2= 9528 LenP2D= 29007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.13D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 226 226 226 226 226 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2280.87187153688 -2279.30197234758 1.569899189300 -2280.42172138570 -1.119749038117 -2281.21114226653 -0.789420880831 -2281.24038371099 -0.029241444467 -2281.33581151968 -0.095427808690 -2281.35439704916 -0.018585529471 -2281.35779970852 -0.003402659368 -2281.35807603428 -0.000276325754 -2281.35812220398 -0.000046169698 -2281.35814046978 -0.000018265804 -2281.35835971637 -0.000219246589 -2281.35835626803 0.000003448335 -2281.35836051938 -0.000004251346 -2281.35836042388 0.000000095501 -2281.35836055002 -0.000000126138 -2281.35836055273 -0.000000002712 -2281.35836055328 -0.000000000553 -2281.35836055330 -0.000000000015 -2281.35836055339 -0.000000000088 -2281.35836055 20 2.275176398777e+03 -9.320204785090e+03 2.797566295553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429043. IVT= 212650 IEndB= 212650 NGot= 4160749568 MDV= 3652417538 LenX= 3652417538 LenY= 3652353593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76471393e+00 2.12275001e+00 -4.22213562e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 17 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.016374320 -0.023219198 0.032243387 -0.028636880 0.008990745 -0.030574326 0.028371137 -0.010138750 0.030463873 -0.024918254 0.018216980 0.001659389 -0.009687364 -0.028644018 -0.000494654 -0.003506329 -0.034057511 -0.005932195 0.015760367 0.014741443 -0.000879973 0.021033496 -0.001646945 -0.000379470 -0.014682962 0.005652573 0.000267530 -0.008022826 -0.000158381 0.000530793 0.009776759 -0.012149485 -0.002194043 0.008314917 0.024016846 0.002094465 -0.020541280 -0.026394977 -0.001783694 -0.033404551 0.008446077 0.003754783 0.031765415 -0.005060020 -0.003088286 0.006982643 -0.008690576 -0.003499444 0.000381332 0.010507148 0.003314523 0.001312619 0.016516123 -0.000163935 0.017243232 0.004398897 -0.025467153 0.017997360 0.006688150 0.024079711 -0.012517230 0.017506498 -0.021721899 0.006324136 -0.002214211 0.000192819 0.002673766 0.005085783 -0.000375895 -0.000393643 0.005599566 0.001485367 0.005506827 -0.003926340 -0.001500871 -0.003301559 -0.001633461 -0.003086158 0.002332750 0.006554394 0.001290124 -0.003437042 -0.000516765 0.003329271 0.000543821 0.006739130 -0.000009762 0.003103663 -0.001209713 -0.003554280 0.034057511 0.014060343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2281.41235562241 -2281.41237340755 -0.000017785134 -2281.41237340555 0.000000001995 -2281.41237349191 -0.000000086355 -2281.41237356523 -0.000000073327 -2281.41237356929 -0.000000004058 -2281.41237356942 -0.000000000129 -2281.41237356948 -0.000000000056 -2281.41237356948 0.000000000002 -2281.41237357 9 2.273737397687e+03 -9.285437259641e+03 2.780731795310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429043. IVT= 212650 IEndB= 212650 NGot= 4160749568 MDV= 3652417538 LenX= 3652417538 LenY= 3652353593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O 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-1.21786 0.32481 -0.03687 -0.66247 -0.30908 -0.22720 -0.57012 -0.56375 -0.59487 -0.17020 0.07112 -0.09119 -0.24450 0.17371 0.24002 -0.08322 0.05980 0.09848 0.00008 0.15845 0.00901 -0.00345 0.04185 -0.01167 -0.00432 0.04401 -0.02096 0.01210 -0.00077 0.01462 0.00657 -0.08355 -0.07532 0.01295 0.02449 0.00837 -0.02460 -0.12808 0.01748 0.00219 -0.00208 -0.00014 0.00833 -0.00413 0.00671 -0.01068 0.00219 0.00849 -0.00043 0.00056 0.00388 0.00150 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22402 0.97434 1.01157 1.08646 0.92620 1.78465 1.79913 1.80334 0.22898 0.22794 0.22771 0.69003 0.87243 0.92623 0.61669 0.93273 0.98391 0.74384 1.22402 0.97432 1.01160 1.08584 0.92626 1.79512 1.78859 1.80344 0.22814 0.22884 0.22773 0.82316 0.73787 0.92715 0.82845 0.72495 0.98783 0.74384 1.22402 0.97433 1.01160 1.08623 0.92604 1.80172 1.78219 1.80324 0.22765 0.22929 0.22773 0.90633 0.65743 0.92482 0.97137 0.58314 0.98195 1.13259 0.85907 0.98575 0.85836 1.07781 1.27672 1.00197 0.22695 0.38178 0.35209 1.13259 0.85907 0.98606 0.85831 1.21722 1.13439 1.00442 0.33898 0.26666 0.35300 1.13258 0.85909 0.98374 0.85759 1.30999 1.04193 1.00821 0.41741 0.20436 0.35794 1.15915 0.83110 0.83221 0.71228 1.01636 0.97348 1.13694 0.11370 0.14824 0.45298 1.15915 0.83110 0.83149 0.71142 0.98228 1.00549 1.13989 0.06568 0.19433 0.45587 1.15915 0.83111 0.83130 0.71091 0.96319 1.02400 1.14152 0.08594 0.17372 0.45533 1.15974 0.83024 0.89325 0.73661 1.13032 0.91527 0.89323 0.21119 -0.08120 0.27907 1.15972 0.83029 0.88696 0.74584 1.01712 1.02066 0.90583 0.07913 0.11211 0.30033 1.15970 0.83035 0.88117 0.75066 0.92036 1.10951 0.91669 -0.04125 0.30016 0.31593 1.17440 0.81427 0.78789 0.22466 0.88744 0.86763 0.78519 0.17079 -0.01602 0.18407 1.17439 0.81427 0.78602 0.22562 0.87215 0.88057 0.78769 0.09710 0.08118 0.18039 1.17438 0.81428 0.78432 0.22287 0.86147 0.89019 0.79224 -0.01232 0.20659 0.18104 1.17455 0.81420 0.79593 0.22332 0.84609 0.89589 0.73809 0.08572 0.02319 0.15063 1.17455 0.81420 0.79572 0.22235 0.84606 0.89554 0.73924 0.12385 -0.01640 0.15048 1.17455 0.81420 0.79566 0.22210 0.87313 0.86979 0.73701 0.08495 0.01908 0.15152 1.17446 0.81400 0.73481 0.83657 0.73783 0.87045 0.99143 0.10247 0.13964 0.26654 1.17447 0.81399 0.73541 0.83728 0.87035 0.73326 0.99365 0.17522 0.06506 0.26780 1.17446 0.81399 0.73484 0.83772 0.92928 0.67838 0.99146 0.18725 0.05274 0.26694 0.47287 0.15975 0.47517 0.16853 0.47470 0.16755 0.50329 0.19482 0.50329 0.19467 0.50323 0.19396 0.50320 0.19378 0.50313 0.19403 0.50313 0.19397 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl Cl O O O N N N N N N C C C C C C C C C H H H H H H H H H -0.060211 -0.067157 -0.062893 -0.153083 -0.150696 -0.172842 -0.376455 -0.376705 -0.376180 0.032282 -0.057982 -0.143277 0.119693 0.100623 0.084919 0.252387 0.254414 0.258003 -0.668207 -0.666493 -0.667067 0.367380 0.356302 0.357751 0.301891 0.302041 0.302804 0.303017 0.302841 0.302899 0.00000 5.82873143e-01 6.52485237e-01 2.49524604e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4815 1.6585 0.0634 2.2247 -141.3188 -140.2832 -137.4470 0.9749 0.1697 -0.1778 -1.6358 -0.6002 2.2360 0.9749 0.1697 -0.1778 -14.1281 -173.3496 15.1478 -119.0911 26.4383 5.8293 -35.9156 -36.8763 4.5793 -12.7894 -6784.3021 -7970.6864 -244.2275 -259.3696 170.8477 199.6788 -394.1641 199.4560 -350.9184 -2499.8440 -1173.5989 -1308.3092 -115.9577 95.7030 -5.3501 0 -2281.4123736 6.777E-9 3.141E-5 -1.2161726,-0.4462106,1.6623832,0.7248316,0.1261831,-0.1321681 C01 [X(C9H9Cl3N6O3)] 0.5828731 0.6524852 0.0249525 @ -0.000020187 0.000023747 0.000006799 -0.000006925 -0.000019581 -0.000003895 -0.000007559 -0.000023744 0.000000764 0.000046937 -0.000013138 0.000003081 0.000037131 0.000038120 0.000000702 -0.000013497 0.000089516 0.000009519 0.000036222 -0.000022881 0.000005815 0.000036887 0.000036286 -0.000041123 -0.000044281 0.000052684 0.000011193 -0.000035085 -0.000028506 -0.000002294 0.000000418 -0.000020023 0.000025262 -0.000013140 -0.000025715 -0.000027486 0.000032881 0.000008735 -0.000019952 0.000031123 0.000039902 0.000020129 0.000007708 0.000039737 0.000014657 -0.000097549 -0.000001681 -0.000022875 -0.000085363 -0.000047019 0.000038489 0.000076498 -0.000141443 -0.000014845 0.000024431 -0.000017863 0.000006812 0.000012768 0.000007490 -0.000006574 -0.000016869 0.000020480 0.000001176 -0.000009881 0.000005609 -0.000010216 -0.000009918 -0.000012643 0.000015226 0.000005864 -0.000009608 -0.000009619 0.000004015 0.000017598 0.000008753 0.000007568 -0.000001087 0.000008009 0.000004508 -0.000010041 -0.000011214 0.000007312 0.000010864 -0.000005129 -0.000010275 0.000000395 -0.000001817 -0.000001742 0.000003807 0.000000649 346.4936999999999 AuxInfo=1/0/N:19,20,21,16,17,18,13,14,15,1,2,3,7,8,9,10,11,12,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.2,17.2,18.2,19.1,20.1,21.1/rA:30ClClClO1O1O1NNNN2N2N2C3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;;;;;;;s7s10s11;s8s10s12;s9s11s12;s4s7;s5s8;s6s9;s1s16;s2s17;s3s18;s7;s8;s9;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000035083 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H9Cl3N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.4936999999999 0 1 AuxInfo=1/0/N:19,20,21,16,17,18,13,14,15,1,2,3,7,8,9,10,11,12,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.2,17.2,18.2,19.1,20.1,21.1/rA:30ClClClO1O1O1NNNN2N2N2C3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;;;;;;;s7s10s11;s8s10s12;s9s11s12;s4s7;s5s8;s6s9;s1s16;s2s17;s3s18;s7;s8;s9;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32725.inp" -scrdir="/scratch/" chk=000035083-Freq.chk nprocshared=8 mem=31GB #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 000035083 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 35 35 35 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000176 0.000051 0.060458 0.012117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.428441e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1949.5557420449 252 576 252 90 90 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.4936999999999 AuxInfo=1/0/N:19,20,21,16,17,18,13,14,15,1,2,3,7,8,9,10,11,12,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.2,17.2,18.2,19.1,20.1,21.1/rA:30ClClClO1O1O1NNNN2N2N2C3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;;;;;;;s7s10s11;s8s10s12;s9s11s12;s4s7;s5s8;s6s9;s1s16;s2s17;s3s18;s7;s8;s9;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.812844 0.000000 9.679010 8.011737 0.000000 4.073718 7.653339 9.642858 0.000000 7.652665 4.075493 9.078108 3.881671 0.000000 5.881095 9.050115 4.073752 7.068296 8.182741 0.000000 3.017982 7.803134 7.706032 2.375051 4.922297 4.737148 0.000000 7.803813 3.017418 6.805928 4.923339 2.376521 6.588070 4.789500 0.000000 6.897783 6.785998 3.015555 6.646387 6.605677 2.373637 4.701338 4.629033 0.000000 5.407247 5.406155 6.997891 2.930647 2.929998 5.338322 2.398859 2.398408 4.140202 0.000000 4.716969 6.973503 5.401953 4.374684 5.349036 2.914735 2.305123 4.123288 2.396893 2.446027 0.000000 6.960681 4.728570 4.747128 5.340506 4.377257 4.368562 4.110790 2.311781 2.317700 2.438384 2.426368 0.000000 4.341525 6.593987 6.610502 3.047921 4.258373 4.254944 1.395351 3.586179 3.603293 1.361732 1.376746 2.718255 0.000000 6.595510 4.341359 6.118169 4.262097 3.052544 5.295740 3.587259 1.396889 3.554526 1.363990 2.728760 1.371169 2.279031 0.000000 6.073330 6.100338 4.345294 5.300436 5.312168 3.039844 3.529289 3.550279 1.399081 2.743212 1.356362 1.371803 2.292114 2.303982 0.000000 2.918768 8.221450 9.063337 1.254062 4.772530 6.114649 1.399083 5.303528 6.049272 2.992825 3.667345 5.164251 2.530843 4.344582 4.805927 0.000000 8.219009 2.921488 8.200018 4.770750 1.253713 7.827943 5.300492 1.398726 5.984269 2.989610 5.173060 3.671655 4.339625 2.532214 4.822040 5.460818 0.000000 6.804167 8.177307 2.916882 7.351417 7.838341 1.256261 5.159077 5.977559 1.395298 5.177770 2.981822 3.671304 4.348127 4.817406 2.526194 6.557238 7.306019 0.000000 1.894090 9.755164 10.098936 2.384782 6.209538 6.729062 2.490194 6.838724 7.127989 4.506951 4.742630 6.557883 3.848653 5.842583 6.013310 1.536641 6.971124 7.399149 0.000000 9.753096 1.896995 8.882411 6.207914 2.383506 9.073671 6.836120 2.488958 7.043254 4.504156 6.568097 4.750320 5.838359 3.849339 6.034068 6.971374 1.537063 8.417608 8.466949 0.000000 8.230579 8.871214 1.895104 8.871621 9.091415 2.384575 6.695189 7.048509 2.488257 6.579527 4.497036 4.759670 5.848776 6.039053 3.848291 8.093187 8.427663 1.536174 8.917781 9.386738 0.000000 2.393337 8.623871 7.565983 3.247994 5.932232 4.177253 1.030317 5.609797 4.649345 3.276377 2.352722 4.572184 2.036162 4.314588 3.703593 2.078941 6.243071 4.822516 2.579266 7.771083 6.338691 0.000000 8.629620 2.384213 6.328714 5.934070 3.244247 6.735655 5.614701 1.029382 4.562379 3.279645 4.593834 2.373646 4.320126 2.041401 3.739555 6.248894 2.073148 5.954911 7.776662 2.569291 6.837890 6.354912 0.000000 7.887384 6.309349 2.389224 7.324495 6.754017 3.245366 5.548323 4.567648 1.029326 4.614844 3.277265 2.384021 4.336583 3.748910 2.044877 6.848146 5.964352 2.073628 8.015098 6.833536 2.575766 5.596541 4.272994 0.000000 2.440812 10.136373 10.748067 2.694726 6.490050 7.402556 3.200512 7.290752 7.784954 5.037296 5.419101 7.145797 4.490344 6.372274 6.658029 2.162077 7.322762 8.069771 1.099891 8.779330 9.580382 3.329784 8.245500 8.655555 0.000000 2.441344 10.141124 10.764885 2.691124 6.473102 7.422340 3.205178 7.290806 7.799982 5.037670 5.430588 7.154134 4.496029 6.375445 6.669781 2.161951 7.315022 8.088169 1.099788 8.772491 9.600477 3.337782 8.249309 8.669777 1.802155 0.000000 10.142133 2.441889 9.539998 6.494579 2.696911 9.695584 7.292716 3.198316 7.701770 5.037314 7.157220 5.425048 6.370780 4.491554 6.677701 7.329080 2.163708 9.063804 8.786791 1.099828 10.042011 8.245160 3.316999 7.504759 9.150765 8.961106 0.000000 10.133874 2.442126 9.567045 6.468846 2.689634 9.708239 7.286024 3.205778 7.719068 5.034272 7.163386 5.439088 6.369926 4.497742 6.690027 7.312149 2.163094 9.080317 8.768259 1.099731 10.062361 8.241865 3.330437 7.526276 8.948972 9.118278 1.802886 0.000000 8.467974 9.535249 2.441127 9.348321 9.717111 2.695927 7.134995 7.710873 3.199325 7.166310 5.026264 5.437043 6.376664 6.683986 4.490247 8.522751 9.078251 2.163041 9.263679 10.048135 1.099840 6.708704 7.514586 3.327471 9.838542 10.023615 10.774631 10.642534 0.000000 8.464505 9.550758 2.441339 9.356138 9.719149 2.692267 7.136995 7.718328 3.203154 7.171146 5.028146 5.443669 6.379745 6.690218 4.494509 8.527492 9.083751 2.162892 9.267256 10.055640 1.099776 6.707817 7.524663 3.332886 10.007214 9.865323 10.628791 10.800007 1.802554 0.000000 C9H9Cl3N6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.4936999999999 AuxInfo=1/0/N:19,20,21,16,17,18,13,14,15,1,2,3,7,8,9,10,11,12,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.2,17.2,18.2,19.1,20.1,21.1/rA:30ClClClO1O1O1NNNN2N2N2C3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;;;;;;;s7s10s11;s8s10s12;s9s11s12;s4s7;s5s8;s6s9;s1s16;s2s17;s3s18;s7;s8;s9;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1688490 0.1538615 0.0806314 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= 12246 NPrTT= 61191 LenC2= 9528 LenP2D= 29007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.13D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 227 227 227 227 227 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2280.92945479643 -2279.34034234253 1.589112453896 -2280.47387076908 -1.133528426548 -2281.35843201490 -0.884561245815 -2281.36004232049 -0.001610305598 -2281.40840609062 -0.048363770128 -2281.41078309748 -0.002377006862 -2281.41219609827 -0.001413000786 -2281.41235421671 -0.000158118437 -2281.41236769969 -0.000013482981 -2281.41233274796 0.000034951727 -2281.41233186216 0.000000885804 -2281.41233305049 -0.000001188337 -2281.41233310045 -0.000000049959 -2281.41233319643 -0.000000095975 -2281.41233320053 -0.000000004107 -2281.41233320114 -0.000000000611 -2281.41233320119 -0.000000000044 -2281.41233320111 0.000000000082 -2281.41233320 19 2.273737473726e+03 -9.285437462648e+03 2.780731913676e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429451. IVT= 213058 IEndB= 213058 NGot= 4160749568 MDV= 3652417130 LenX= 3652417130 LenY= 3652353185 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= 31878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749012 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516225685. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.57D-14 1.08D-09 XBig12= 5.20D+02 1.04D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.57D-14 1.08D-09 XBig12= 3.32D+02 4.14D+00. 90 vectors produced by pass 2 Test12= 1.57D-14 1.08D-09 XBig12= 2.40D+00 1.86D-01. 90 vectors produced by pass 3 Test12= 1.57D-14 1.08D-09 XBig12= 7.21D-03 9.24D-03. 84 vectors produced by pass 4 Test12= 1.57D-14 1.08D-09 XBig12= 4.97D-06 2.41D-04. 27 vectors produced by pass 5 Test12= 1.57D-14 1.08D-09 XBig12= 2.86D-10 1.64D-06. 2 vectors produced by pass 6 Test12= 1.57D-14 1.08D-09 XBig12= 5.25D-14 2.62D-08. InvSVY: IOpt=1 It= 1 EMax= 9.51D-15 Solved reduced A of dimension 473 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.245 -0.745 257.569 0.142 0.149 79.759 460.477 1.226 470.745 0.733 0.411 122.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1640.900S Mon May 8 13:11:18 2017 -100.72316 -100.72019 -100.71610 -18.77994 -18.77577 -18.77373 -14.07889 -14.07591 -14.07327 -14.04097 -14.03708 -14.03485 -10.05353 -10.05293 -10.05123 -10.05097 -10.04657 -10.04423 -9.99037 -9.98697 -9.98375 -9.20176 -9.19879 -9.19470 -7.02738 -7.02437 -7.02035 -7.01442 -7.01327 -7.01148 -7.01032 -7.00734 -7.00621 -1.00570 -0.99418 -0.99066 -0.98116 -0.92138 -0.92044 -0.87779 -0.84873 -0.84165 -0.79932 -0.79594 -0.79283 -0.70166 -0.69250 -0.68171 -0.65322 -0.64719 -0.61048 -0.59362 -0.56326 -0.53446 -0.51605 -0.49656 -0.48124 -0.46895 -0.46174 -0.45854 -0.45487 -0.44822 -0.44759 -0.44422 -0.40075 -0.39792 -0.39698 -0.39496 -0.39279 -0.38111 -0.37628 -0.37328 -0.36185 -0.35039 -0.33633 -0.33603 -0.30009 -0.29707 -0.29284 -0.28560 -0.28275 -0.27870 -0.26760 -0.26174 -0.25982 -0.25805 -0.25528 -0.23869 -0.23130 -0.21982 -0.11093 -0.11017 -0.06623 -0.06112 -0.05845 -0.05394 -0.03102 -0.02885 0.05040 0.05895 0.06135 0.06874 0.07525 0.08162 0.08457 0.10873 0.11794 0.12089 0.13312 0.13999 0.14355 0.15706 0.16051 0.16317 0.16647 0.16845 0.17962 0.19152 0.19654 0.21873 0.22624 0.23338 0.23781 0.24123 0.24540 0.24713 0.25288 0.25857 0.26488 0.26840 0.27162 0.27351 0.28233 0.28379 0.30599 0.32061 0.32640 0.32865 0.33732 0.35097 0.36832 0.37174 0.38277 0.38600 0.39305 0.39521 0.43638 0.44430 0.45200 0.46693 0.47510 0.49276 0.49307 0.50693 0.52069 0.52620 0.53593 0.56528 0.56591 0.58226 0.58540 0.58986 0.59396 0.61143 0.61985 0.62094 0.63563 0.64130 0.65413 0.66571 0.66802 0.67717 0.68194 0.69524 0.72533 0.73183 0.73483 0.74623 0.75320 0.76472 0.76720 0.77650 0.78402 0.78432 0.81079 0.82298 0.82438 0.83647 0.85047 0.86672 0.87878 0.89245 0.89422 0.90316 0.92504 0.98610 1.00688 1.02171 1.02891 1.04730 1.05257 1.05614 1.05757 1.10308 1.10629 1.11700 1.17888 1.18844 1.19414 1.23507 1.24850 1.33976 1.35236 1.39192 1.46425 1.49125 1.62096 1.63505 1.67134 5.86665 5.86945 5.87385 5.88697 5.89087 5.89436 5.90356 5.90710 5.91108 8.67232 8.68021 8.69128 22.33670 22.35924 22.37067 22.40259 22.42267 22.42480 22.53902 22.54234 22.54547 31.42219 31.43177 31.43520 31.47539 31.51552 31.53198 41.50160 41.50286 41.51622 217.55059 217.55990 217.57188 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl Cl O O O N N N N N N C C C C C C C C C H H H H H H H H H -0.060259 -0.067144 -0.062861 -0.153116 -0.150720 -0.172833 -0.376423 -0.376734 -0.376185 0.032471 -0.057893 -0.143229 0.119406 0.100542 0.084857 0.252489 0.254534 0.257990 -0.668145 -0.666557 -0.667126 0.367362 0.356303 0.357758 0.301872 0.302019 0.302813 0.303040 0.302853 0.302915 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 19 20 21 Cl Cl Cl O O O N N N N N N C C C C C C C C C -0.060259 -0.067144 -0.062861 -0.153116 -0.150720 -0.172833 -0.009061 -0.020431 -0.018427 0.032471 -0.057893 -0.143229 0.119406 0.100542 0.084857 0.252489 0.254534 0.257990 -0.064254 -0.060704 -0.061357 0.00000 6.06933067e-01 6.31107934e-01 3.47079862e-03 2.53245483e+02 -7.45191511e-01 2.57569403e+02 1.41548449e-01 1.48902983e-01 7.97590588e+01 -4.9642 -0.0027 -0.0025 -0.0022 0.9976 4.1359 10.1632 17.3957 22.3380 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0315 17.3816 22.3136 45.2072 47.2974 48.6742 53.7042 61.9347 64.1508 88.3420 100.7114 106.7712 125.8851 154.2951 203.1047 209.8397 212.8077 244.3261 265.0869 316.3547 363.1607 366.6536 376.2365 454.2600 472.0817 475.9528 487.6029 547.9837 551.3422 557.4366 675.7137 680.8901 688.1934 692.1500 699.7459 709.2759 712.1675 785.3134 797.6794 809.1705 816.6084 834.0661 885.0737 892.8501 904.1637 904.8743 905.4108 927.7559 958.4260 1054.5064 1057.7840 1156.1689 1156.4601 1158.6257 1169.6698 1172.3470 1201.5867 1236.0627 1258.8558 1260.0486 1262.1165 1306.2739 1375.9432 1414.7076 1415.2459 1415.6211 1420.8216 1446.6347 1492.5977 1503.3577 1552.7557 1568.3892 1636.5955 1639.2579 1644.0524 3069.2720 3069.6937 3070.5222 3151.0339 3152.2334 3152.6289 3432.4589 3440.9220 3443.1703 12.5853 17.7355 13.4895 7.7404 14.0526 12.2386 3.4825 3.2378 2.8216 5.1222 6.4595 16.6590 23.7414 15.2083 13.7262 7.3654 7.9307 10.7529 5.7341 12.4294 16.1073 13.1429 13.3448 8.9472 6.6215 7.4826 7.8169 3.0497 3.0396 3.0327 7.4762 7.0009 6.8511 6.6909 3.9976 4.8887 6.8920 1.7924 6.7277 1.3587 1.3852 2.1823 7.8032 12.9860 1.7680 1.7666 1.7663 7.2287 6.9134 7.7972 8.6007 1.1109 1.1092 1.1082 3.1799 3.2162 2.9842 8.3082 1.1921 1.1885 1.1982 3.7346 4.8077 1.1067 1.2461 1.0957 3.4489 5.8931 2.1018 2.8660 3.2018 2.7025 8.1182 9.1621 8.4947 1.0566 1.0565 1.0566 1.1090 1.1092 1.1091 1.0763 1.0762 1.0763 0.0007 0.0032 0.0040 0.0093 0.0185 0.0171 0.0059 0.0073 0.0068 0.0236 0.0386 0.1119 0.2217 0.2133 0.3336 0.1911 0.2116 0.3782 0.2374 0.7329 1.2516 1.0410 1.1130 1.0878 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