Gaussian 09 GINC-KIMIK2076 CBGUSER 000180286 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 313.95049999999986 0 1 AuxInfo=1/0/N:18,12,16,11,9,8,7,6,17,15,13,10,14,4,3,1,2,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;s6;s6;s5s8;s7;s7;s1s9;s2s10s13;s3s11;s12;s4s15s16;s5;s8;s9;s11;s12;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15760.inp" -scrdir="/scratch/" chk=000180286.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180286 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 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 15 16 16 18 18 18 13 14 15 17 10 18 7 8 9 11 12 10 19 13 20 14 15 21 16 22 14 17 17 23 24 25 26 1.7151 1.7015 1.7136 1.7125 1.3833 1.4531 1.4805 1.4019 1.4045 1.4034 1.4052 1.4002 1.0906 1.3965 1.0912 1.4076 1.3963 1.0916 1.3964 1.0914 1.3989 1.4005 1.3983 1.0916 1.0933 1.0927 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 8 6 6 11 6 6 10 6 6 13 5 5 8 7 7 15 7 7 16 1 1 9 2 2 10 3 3 11 12 12 17 4 4 15 5 5 5 24 24 25 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 9 9 11 12 12 10 19 19 13 20 20 8 14 14 15 21 21 16 22 22 9 14 14 10 13 13 11 17 17 17 23 23 15 16 16 24 25 26 25 26 26 115.0712 119.9173 119.7438 120.3387 119.8283 120.0123 120.1594 119.3581 121.2926 119.3347 119.45 120.3988 120.1508 117.9824 120.7792 120.9818 119.2078 120.5635 120.2277 120.355 119.8576 119.7858 119.3105 119.4696 121.2196 120.3001 121.0369 118.6468 119.5333 119.9083 120.5584 119.4177 120.5124 120.0699 119.9876 119.7111 120.3013 109.4595 111.3527 101.5253 111.7231 111.383 110.9658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 18 18 10 10 10 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 11 11 6 6 19 19 6 6 20 20 5 5 8 8 7 7 21 21 7 7 22 22 1 1 9 9 3 3 11 11 12 12 23 23 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 10 10 18 18 18 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 8 14 24 25 26 11 12 11 12 10 19 10 19 13 20 13 20 15 21 15 21 16 22 16 22 5 14 5 14 1 14 1 14 2 13 2 13 3 17 3 17 17 23 17 23 2 10 2 10 4 16 4 16 4 15 4 15 -106.9153 78.8473 65.4741 -58.5544 -176.706 57.8133 -122.1045 -122.0337 58.0485 179.4287 0.8243 -0.7252 -179.3296 -179.4682 0.7567 0.6855 -179.0897 179.9714 0.3374 -0.111 -179.745 179.8353 0.295 -0.0822 -179.6225 -174.038 0.1872 4.594 178.8192 179.6803 -0.103 -0.544 179.6727 -4.102 174.4456 -178.1656 0.382 -179.8394 0.1884 -0.2042 179.8236 0.1977 -179.772 179.7383 -0.2314 -1.6709 179.7926 178.112 -0.4245 -0.0587 179.9546 179.9134 -0.0732 179.8925 -0.1208 -0.1376 179.8491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 47984 LenC2= 8066 LenP2D= 25064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.13D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00579 0.00666 0.01019 0.01720 0.01731 0.02029 0.02043 0.02045 0.02061 0.02078 0.02082 0.02088 0.02096 0.02104 0.02106 0.02110 0.02118 0.02125 0.02158 0.02196 0.02727 0.10019 0.10658 0.14950 0.15889 0.15992 0.15993 0.16000 0.16033 0.16148 0.16359 0.20054 0.22660 0.23247 0.23484 0.23861 0.24442 0.24596 0.24947 0.24998 0.25002 0.25052 0.25139 0.25828 0.26806 0.28839 0.33927 0.34191 0.34365 0.34470 0.34577 0.34626 0.34660 0.34672 0.34744 0.34942 0.35853 0.36863 0.38449 0.41828 0.41889 0.42034 0.43865 0.45050 0.45347 0.45629 0.45796 0.46058 0.46407 0.46618 0.48815 0.53932 RFO step: Lambda=-6.72569846D-08. 1 2 3 0.00119078 0.00000137 0.00000000 0.00000106 0.00000003 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.42669 3.41088 3.42238 3.41570 2.65227 2.79998 2.81513 2.67932 2.68280 2.68330 2.68652 2.66580 2.06754 2.65780 2.06609 2.68841 2.65910 2.06727 2.66088 2.06822 2.66702 2.66709 2.66603 2.06696 2.09124 2.08714 2.07805 2.02977 2.11361 2.10253 2.06705 2.10406 2.11645 2.06267 2.11952 2.12001 2.04261 2.09852 2.10879 2.07544 2.05724 2.13419 2.08879 2.10791 2.10391 2.07091 2.11228 2.09654 2.07382 2.06135 2.10466 2.11717 2.09202 2.11525 2.07517 2.06700 2.11420 2.10194 2.09631 2.10507 2.08175 2.12121 2.07671 2.08526 1.92237 1.94413 1.83264 1.92280 1.92215 1.91801 -1.91442 1.31023 1.07423 -1.06473 -3.13998 0.55194 -2.58875 -2.58726 0.55524 3.13591 0.04493 -0.00803 -3.09901 -3.12886 0.04457 0.01506 -3.09469 -3.14036 0.03406 0.00035 -3.10842 -3.14154 0.03590 0.00094 -3.10480 -3.06785 -0.00708 0.02527 3.08605 3.13632 -0.00711 -0.03650 3.10325 -0.02863 3.07218 -3.08571 0.01510 -3.13328 -0.00189 -0.02390 3.10748 -0.00068 -3.13024 3.10551 -0.02404 -0.05138 3.13156 3.09210 -0.00815 -0.01103 3.13324 3.14105 0.00214 -3.13983 -0.00086 -0.01012 3.12886 0.00001 0.00007 0.00000 0.00005 -0.00006 -0.00004 0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00027 0.00034 0.00026 0.00024 -0.00002 -0.00005 0.00007 -0.00005 0.00004 0.00001 0.00001 0.00005 -0.00001 -0.00006 -0.00002 -0.00006 -0.00004 -0.00001 0.00000 -0.00001 -0.00003 -0.00007 -0.00002 -0.00001 -0.00001 -0.00005 0.00000 0.00026 -0.00005 -0.00002 0.00007 -0.00004 -0.00004 0.00008 0.00001 -0.00003 0.00002 -0.00012 0.00000 0.00012 -0.00026 0.00034 -0.00009 -0.00008 -0.00002 0.00011 -0.00004 -0.00004 0.00008 -0.00007 0.00000 0.00007 0.00006 -0.00013 0.00006 -0.00002 0.00000 0.00002 -0.00005 0.00005 -0.00001 -0.00002 -0.00005 0.00007 -0.00001 0.00008 -0.00007 -0.00002 0.00000 0.00002 -0.00177 -0.00172 -0.00019 -0.00022 -0.00024 0.00004 0.00009 0.00015 0.00020 0.00001 -0.00005 -0.00010 -0.00017 0.00002 0.00010 0.00013 0.00021 0.00002 -0.00002 -0.00003 -0.00006 0.00002 0.00000 0.00007 0.00005 -0.00006 -0.00008 0.00001 -0.00002 0.00002 0.00001 -0.00005 -0.00006 0.00038 0.00017 0.00044 0.00023 -0.00002 -0.00001 0.00001 0.00002 -0.00007 0.00007 -0.00005 0.00008 -0.00041 -0.00020 -0.00040 -0.00019 -0.00011 0.00002 -0.00012 0.00001 0.00016 0.00003 0.00002 -0.00011 -0.00010 0.00004 -0.00012 0.00000 -0.00013 -0.00004 0.00002 -0.00001 0.00002 0.00002 -0.00005 0.00005 -0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00003 0.00002 0.00001 -0.00005 -0.00005 0.00000 -0.00002 -0.00003 -0.00002 0.00000 0.00014 0.00003 -0.00003 0.00001 0.00007 -0.00008 0.00001 0.00004 -0.00001 -0.00003 -0.00005 0.00000 0.00005 -0.00003 0.00011 -0.00008 -0.00007 0.00003 0.00004 0.00007 -0.00005 -0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00003 0.00006 -0.00004 0.00001 0.00003 -0.00010 0.00003 0.00007 0.00000 -0.00006 0.00005 -0.00002 0.00003 -0.00001 0.00005 -0.00003 -0.00002 -0.00064 -0.00058 -0.00023 -0.00030 -0.00028 0.00049 0.00027 0.00032 0.00010 -0.00005 -0.00003 0.00012 0.00014 0.00010 0.00008 -0.00007 -0.00008 -0.00007 0.00006 0.00015 0.00027 0.00002 0.00006 -0.00020 -0.00016 -0.00003 -0.00008 -0.00005 -0.00010 -0.00008 -0.00003 -0.00006 -0.00001 -0.00002 -0.00007 0.00004 -0.00001 0.00003 -0.00002 -0.00009 -0.00014 0.00013 -0.00016 0.00009 -0.00020 0.00007 0.00012 0.00002 0.00006 0.00017 -0.00011 0.00023 -0.00006 -0.00028 0.00000 0.00001 0.00029 0.00017 0.00037 0.00013 0.00024 -0.00015 -0.00009 0.00008 -0.00006 0.00006 0.00004 -0.00004 0.00011 -0.00002 -0.00005 -0.00003 -0.00009 -0.00001 -0.00004 0.00002 0.00000 -0.00009 -0.00012 -0.00002 -0.00003 -0.00004 -0.00006 0.00000 0.00041 -0.00002 -0.00005 0.00008 0.00003 -0.00012 0.00009 0.00006 -0.00004 -0.00001 -0.00017 0.00000 0.00017 -0.00028 0.00045 -0.00017 -0.00015 0.00000 0.00015 0.00003 -0.00009 0.00006 -0.00010 0.00000 0.00010 0.00004 -0.00016 0.00011 -0.00007 0.00001 0.00005 -0.00015 0.00008 0.00007 -0.00002 -0.00010 0.00012 -0.00003 0.00011 -0.00009 0.00003 -0.00003 0.00000 -0.00241 -0.00230 -0.00043 -0.00052 -0.00052 0.00053 0.00036 0.00047 0.00030 -0.00004 -0.00009 0.00002 -0.00003 0.00013 0.00018 0.00007 0.00012 -0.00005 0.00004 0.00012 0.00021 0.00004 0.00006 -0.00013 -0.00011 -0.00009 -0.00016 -0.00004 -0.00012 -0.00006 -0.00001 -0.00012 -0.00007 0.00036 0.00010 0.00047 0.00021 0.00001 -0.00003 -0.00008 -0.00012 0.00006 -0.00009 0.00003 -0.00012 -0.00033 -0.00008 -0.00039 -0.00013 0.00007 -0.00009 0.00011 -0.00005 -0.00012 0.00003 0.00003 0.00018 3.42685 3.41125 3.42252 3.41595 2.65212 2.79989 2.81521 2.67926 2.68286 2.68334 2.68648 2.66591 2.06752 2.65775 2.06606 2.68832 2.65909 2.06723 2.66090 2.06822 2.66693 2.66697 2.66601 2.06693 2.09120 2.08708 2.07805 2.03017 2.11359 2.10247 2.06712 2.10408 2.11634 2.06277 2.11957 2.11997 2.04260 2.09835 2.10879 2.07561 2.05696 2.13464 2.08862 2.10776 2.10391 2.07106 2.11231 2.09645 2.07388 2.06125 2.10467 2.11727 2.09206 2.11509 2.07528 2.06694 2.11421 2.10199 2.09616 2.10515 2.08181 2.12120 2.07660 2.08538 1.92234 1.94424 1.83255 1.92283 1.92212 1.91801 -1.91682 1.30793 1.07381 -1.06525 -3.14050 0.55247 -2.58839 -2.58679 0.55554 3.13587 0.04484 -0.00801 -3.09904 -3.12873 0.04475 0.01513 -3.09457 -3.14041 0.03410 0.00047 -3.10821 -3.14151 0.03596 0.00080 -3.10491 -3.06794 -0.00724 0.02523 3.08593 3.13626 -0.00712 -0.03662 3.10319 -0.02828 3.07228 -3.08524 0.01531 -3.13327 -0.00193 -0.02398 3.10736 -0.00063 -3.13033 3.10554 -0.02416 -0.05171 3.13148 3.09171 -0.00828 -0.01097 3.13316 3.14116 0.00209 -3.13995 -0.00083 -0.01009 3.12904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000017 0.006399 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.263898e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 15 16 16 18 18 18 13 14 15 17 10 18 7 8 9 11 12 10 19 13 20 14 15 21 16 22 14 17 17 23 24 25 26 1.8133 1.805 1.811 1.8075 1.4035 1.4817 1.4897 1.4178 1.4197 1.4199 1.4216 1.4107 1.0941 1.4064 1.0933 1.4226 1.4071 1.094 1.4081 1.0945 1.4113 1.4114 1.4108 1.0938 1.1066 1.1045 1.0997 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 7 7 8 6 6 11 6 6 10 6 6 13 5 5 8 7 7 15 7 7 16 1 1 9 2 2 10 3 3 11 12 12 17 4 4 15 5 5 5 24 24 25 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 9 9 11 12 12 10 19 19 13 20 20 8 14 14 15 21 21 16 22 22 9 14 14 10 13 13 11 17 17 17 23 23 15 16 16 24 25 26 25 26 26 116.297 121.1009 120.4659 118.4331 120.5536 121.2639 118.1825 121.4393 121.4676 117.0331 120.2366 120.8247 118.9141 117.8712 122.2799 119.6788 120.7743 120.5451 118.6546 121.0247 120.1229 118.8212 118.1067 120.5883 121.3049 119.8641 121.195 118.8986 118.4305 121.1348 120.432 120.1096 120.6116 119.2752 121.5367 118.9865 119.4767 110.1434 111.3905 105.0023 110.1684 110.1309 109.8939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 18 18 10 10 10 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 11 11 6 6 19 19 6 6 20 20 5 5 8 8 7 7 21 21 7 7 22 22 1 1 9 9 3 3 11 11 12 12 23 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 10 10 18 18 18 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 8 14 24 25 26 11 12 11 12 10 19 10 19 13 20 13 20 15 21 15 21 16 22 16 22 5 14 5 14 1 14 1 14 2 13 2 13 3 17 3 17 17 23 17 23 2 10 2 10 4 16 4 16 4 15 4 -109.6881 75.0708 61.549 -61.0048 -179.9074 31.6237 -148.3244 -148.2391 31.8129 179.6742 2.5742 -0.4604 -177.5603 -179.2705 2.5536 0.8632 -177.3127 -179.9296 1.9513 0.02 -178.0991 -179.9971 2.0572 0.0536 -177.8921 -175.775 -0.4056 1.4481 176.8175 179.6981 -0.4071 -2.0914 177.8034 -1.6406 176.0228 -176.7984 0.8651 -179.5236 -0.1085 -1.3696 178.0456 -0.0392 -179.3494 177.9327 -1.3774 -2.9437 179.4251 177.1641 -0.4671 -0.6322 179.5217 179.9687 0.1226 -179.8993 -0.0492 -0.5799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.95049999999986 AuxInfo=1/0/N:18,12,16,11,9,8,7,6,17,15,13,10,14,4,3,1,2,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;s6;s6;s5s8;s7;s7;s1s9;s2s10s13;s3s11;s12;s4s15s16;s5;s8;s9;s11;s12;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.120402 0.000000 8.756908 9.363644 0.000000 9.326067 10.498892 3.110889 0.000000 5.119024 2.988686 7.652206 9.073272 0.000000 3.994348 4.513176 5.184496 5.986260 3.666546 0.000000 5.182007 5.993502 3.992110 4.505751 4.879062 1.480513 0.000000 4.514262 4.005700 5.619833 6.795588 2.385766 1.401937 2.495545 0.000000 2.690056 4.003948 6.204437 6.792801 4.177483 1.404455 2.495517 2.434543 0.000000 3.994546 2.700593 6.926947 8.174808 1.383348 2.418840 3.776082 1.400205 2.797870 0.000000 6.206995 6.814642 2.691698 4.001495 5.371481 2.495674 1.403395 3.108749 3.579355 4.437657 0.000000 5.614279 6.792640 4.504374 3.988919 5.879745 2.499532 1.405192 3.583011 3.113261 4.774350 2.434258 0.000000 1.715056 2.703022 7.402197 8.169381 3.686063 2.418911 3.773722 2.799217 1.396452 2.413811 4.773756 4.433349 0.000000 2.694251 1.701465 7.737053 8.798331 2.426535 2.812180 4.292658 2.443613 2.435590 1.407647 5.142705 5.135911 1.398907 0.000000 7.395113 8.187472 1.713627 2.700286 6.677729 3.771602 2.414905 4.431062 4.767948 5.794135 1.396336 2.790758 6.050583 6.503541 0.000000 6.913091 8.173603 4.001830 2.694664 7.095708 3.783553 2.430553 4.781414 4.438725 6.060371 2.815943 1.396366 5.793439 6.503692 2.427494 0.000000 7.702769 8.786481 2.700250 1.712473 7.436875 4.273788 2.793284 5.120180 5.117090 6.486026 2.428947 2.413082 6.480643 7.085863 1.400534 1.398255 0.000000 5.717846 3.313687 8.062956 9.883675 1.453069 4.591417 5.774495 3.356025 5.035700 2.393449 6.014071 6.937798 4.440789 3.158216 7.330793 8.107258 8.274382 0.000000 5.604655 4.855700 5.199732 6.532702 2.599174 2.177892 2.729563 1.090621 3.430403 2.155530 2.990297 3.811956 3.889608 3.424272 4.178683 4.805310 4.950955 3.480658 0.000000 2.838343 4.864270 6.248869 6.509595 5.268527 2.171244 2.713118 3.424645 1.091231 3.889068 3.792549 2.978111 2.161402 3.421429 4.772028 4.166472 4.927150 6.102105 4.336776 0.000000 6.263866 6.547239 2.843845 4.862686 4.983804 2.716804 2.172336 2.974151 3.798567 4.170994 1.091591 3.426782 4.786547 4.961068 2.162414 3.907524 3.418132 5.387662 2.784563 4.184550 0.000000 5.165710 6.492393 5.595729 4.852007 5.900896 2.709909 2.166244 3.791692 2.969305 4.771405 3.421520 1.091365 4.151862 4.934317 3.882108 2.157541 3.402945 7.078162 4.192239 2.769663 4.327217 0.000000 7.465536 8.891013 4.862719 2.846182 7.936558 4.663387 3.422726 5.680868 5.166082 6.902285 3.907569 2.165502 6.486229 7.264321 3.416395 1.091642 2.162502 9.027366 5.732045 4.778107 4.999144 2.492777 0.000000 6.112240 4.113488 7.289028 9.355542 2.089274 4.474287 5.479723 3.273184 5.089948 2.708677 5.472352 6.751738 4.734030 3.637709 6.738957 7.814557 7.804527 1.093258 3.217334 6.112717 4.710450 7.058199 8.799251 0.000000 5.228197 2.690405 8.643076 10.455049 2.112275 4.890022 6.192628 3.848929 5.041041 2.686043 6.508458 7.349046 4.212350 2.945565 7.872579 8.582346 8.807454 1.092720 4.221438 6.059335 5.877447 7.419957 9.492605 1.809298 0.000000 6.617150 3.944108 8.801840 10.613023 1.988507 5.490103 6.622859 4.173270 5.996770 3.243429 6.850667 7.731801 5.378470 4.034126 8.116908 8.873902 9.040531 1.097855 4.126806 7.078976 6.238970 7.844712 9.766507 1.809894 1.804942 0.000000 0.5929763 0.1174138 0.1044241 -9.98390 -9.98097 -9.97992 -9.97873 -9.97751 -9.95052 -9.93915 -9.93850 -9.93362 -9.93303 -9.92976 -9.92773 -9.92408 -9.20829 -9.20310 -9.20288 -9.20219 -7.03384 -7.02859 -7.02837 -7.02768 -7.02019 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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 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|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72696 -100.72185 -100.72162 -100.72092 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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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22404 0.97452 1.00955 1.09078 0.91999 1.79909 1.79006 1.79975 0.22699 0.22791 0.22757 0.88406 0.76723 0.88531 0.83592 0.66524 0.89681 0.74382 1.22404 0.97455 1.00937 1.09223 0.91354 1.78254 1.80387 1.80252 0.22834 0.22659 0.22716 0.67379 0.94503 0.92283 0.49571 0.91670 0.93722 0.74382 1.22404 0.97451 1.00956 1.09106 0.91878 1.79799 1.79305 1.79787 0.22707 0.22779 0.22760 0.87018 0.80404 0.86298 0.81142 0.73484 0.84801 0.74382 1.22404 0.97447 1.00967 1.09065 0.91766 1.78276 1.80341 1.80275 0.22830 0.22694 0.22721 0.67666 0.93586 0.92502 0.50498 0.93815 0.94344 1.13227 0.85945 0.93939 0.90337 1.26477 1.06671 1.12161 0.38273 0.23432 0.37767 1.17431 0.81385 0.75526 0.41742 0.91550 0.90868 0.79904 -0.14550 -0.21186 0.14523 1.17431 0.81385 0.75488 0.42832 0.91437 0.88027 0.82825 -0.13740 -0.07058 0.04751 1.17432 0.81393 0.74913 0.56511 0.91244 0.91844 0.81260 0.16346 0.23118 0.23516 1.17431 0.81395 0.74664 0.55106 0.90194 0.92282 0.81648 0.09966 0.21124 0.20921 1.17438 0.81388 0.77015 0.26522 0.91910 0.82353 0.81401 -0.16130 -0.06614 0.12687 1.17433 0.81394 0.74968 0.53591 0.90482 0.88997 0.84032 0.03647 0.21701 0.21568 1.17435 0.81399 0.75207 0.54759 0.92526 0.87764 0.82690 0.09737 0.19201 0.20140 1.17433 0.81385 0.74551 0.62875 0.93181 0.83448 0.84466 -0.01451 -0.05994 0.19451 1.17425 0.81385 0.73642 0.68932 0.80644 0.93558 0.89407 -0.02511 0.12874 0.23423 1.17432 0.81388 0.74545 0.62772 0.92328 0.84155 0.84852 0.00312 0.00976 0.12083 1.17436 0.81404 0.75337 0.50734 0.92784 0.87387 0.82592 0.00644 0.13456 0.17707 1.17432 0.81391 0.74610 0.62978 0.80682 0.92021 0.88777 -0.04970 0.07866 0.14669 1.17435 0.81427 0.75097 0.68090 0.93229 0.84550 0.86760 0.17165 0.13478 0.14901 0.51121 0.20732 0.51168 0.21151 0.51192 0.21314 0.51530 0.22493 0.51234 0.22755 0.51834 0.25993 0.51605 0.25225 0.51418 0.24555 0.5822 0.6425 -0.4053 0.9571 -143.0765 -122.3453 -133.1906 11.2047 -6.2305 -5.5564 -10.2057 10.5255 -0.3198 11.2047 -6.2305 -5.5564 97.7405 42.5915 79.5712 25.9672 25.4515 26.4728 7.4026 3.6324 27.0739 -4.1193 -9799.4607 -1740.4510 -558.8874 341.0195 -11.2724 276.1070 -42.5825 56.7529 -36.9944 -1820.8452 -1718.7599 -388.7389 -58.1621 -4.4514 59.1604 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 0 313.95049999999986 AuxInfo=1/0/N:18,12,16,11,9,8,7,6,17,15,13,10,14,4,3,1,2,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;s6;s6;s5s8;s7;s7;s1s9;s2s10s13;s3s11;s12;s4s15s16;s5;s8;s9;s11;s12;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.269964 0.000000 9.225945 9.579000 0.000000 9.553102 10.803091 3.293240 0.000000 5.282300 3.094478 7.438048 9.273373 0.000000 4.103749 4.658560 5.291399 6.145519 3.724498 0.000000 5.287598 6.147893 4.109265 4.655824 4.940419 1.489701 0.000000 4.616196 4.111314 5.544348 6.985958 2.410616 1.417837 2.532098 0.000000 2.769340 4.123348 6.505194 6.971779 4.230747 1.419678 2.525728 2.437731 0.000000 4.123840 2.799831 6.886307 8.379640 1.403521 2.467143 3.832874 1.410683 2.829969 0.000000 6.505277 6.989218 2.772446 4.123768 5.253464 2.527060 1.419943 3.017861 3.758951 4.406216 0.000000 5.544698 6.980401 4.622345 4.098047 6.141449 2.537422 1.421647 3.771286 3.022174 4.959040 2.438046 0.000000 1.813324 2.808659 7.675436 8.359427 3.742543 2.450417 3.815553 2.803244 1.406447 2.440564 4.934312 4.402227 0.000000 2.807945 1.804959 7.861863 9.000165 2.475177 2.854759 4.344424 2.449761 2.456149 1.422644 5.216374 5.220855 1.411326 0.000000 7.679294 8.376916 1.811047 2.815615 6.606460 3.821399 2.457825 4.401424 4.938187 5.800830 1.407136 2.811678 6.209768 6.592533 0.000000 6.886519 8.371554 4.119802 2.780104 7.334557 3.831428 2.463174 4.951195 4.406142 6.233483 2.818353 1.408075 5.798333 6.598330 2.437596 0.000000 7.851428 8.996141 2.813373 1.807513 7.540017 4.338230 2.848541 5.211043 5.206846 6.593232 2.446190 2.442565 6.580461 7.192954 1.411364 1.410800 0.000000 5.874430 3.387407 7.997861 10.142977 1.481687 4.695646 5.889602 3.439624 5.117218 2.451097 6.030910 7.179822 4.510109 3.215394 7.375323 8.342853 8.433494 0.000000 5.709065 4.940258 4.951944 6.741925 2.578006 2.197010 2.780070 1.094093 3.443715 2.142440 2.780437 4.092840 3.895921 3.421598 4.070544 5.061277 5.057862 3.546839 0.000000 2.862736 4.967238 6.698971 6.702848 5.323902 2.191246 2.757352 3.438554 1.093328 3.922488 4.066383 2.767224 2.158799 3.434631 5.032481 4.058394 5.036912 6.176587 4.367669 0.000000 6.698967 6.727895 2.864828 4.972578 4.692618 2.754596 2.189027 2.756237 4.064719 4.050644 1.093951 3.438918 5.026075 5.043356 2.157098 3.911717 3.426656 5.293375 2.290480 4.578794 0.000000 4.929278 6.701784 5.716395 4.939874 6.311054 2.763696 2.186463 4.073882 2.761449 5.049236 3.436329 1.094456 4.048612 5.042638 3.905598 2.160173 3.425728 7.413624 4.599958 2.283268 4.356444 0.000000 7.337442 9.095371 4.980205 2.890449 8.263456 4.714406 3.455701 5.899857 5.082165 7.123140 3.912072 2.178893 6.450260 7.365352 3.425596 1.093790 2.167008 9.318869 6.069941 4.562902 5.005397 2.492829 0.000000 6.191260 4.142912 7.297300 9.636729 2.132924 4.565864 5.598642 3.372977 5.130331 2.755028 5.537477 6.961938 4.745599 3.644025 6.830901 8.030699 7.979576 1.106637 3.351009 6.139866 4.689275 7.329472 9.053128 0.000000 5.400142 2.728801 8.775935 10.775448 2.146851 5.042724 6.360591 3.967147 5.166611 2.769098 6.662227 7.577957 4.313910 3.023155 8.041933 8.817181 9.026424 1.104469 4.322016 6.174951 5.999704 7.693345 9.749926 1.813094 0.000000 6.833674 4.085967 8.563314 10.842236 2.061112 5.600976 6.730773 4.261004 6.104368 3.329814 6.778098 8.029123 5.493408 4.145677 8.073341 9.150702 9.175721 1.099657 4.175184 7.181277 5.989167 8.287673 10.135461 1.808739 1.804345 0.000000 0.5610533 0.1149814 0.0976036 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= 206 209 210 211 211 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 47984 LenC2= 8005 LenP2D= 24770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.77D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 206 206 206 210 210 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2414.18684331908 -2414.17224120421 0.014602114872 -2414.38004374269 -0.207802538479 -2414.42376841317 -0.043724670488 -2414.49870092511 -0.074932511934 -2414.49954786747 -0.000846942359 -2414.49994730831 -0.000399440841 -2414.49999762738 -0.000050319073 -2414.49999872571 -0.000001098327 -2414.50015664260 -0.000157916889 -2414.50015684752 -0.000000204927 -2414.50015666179 0.000000185736 -2414.50015697567 -0.000000313881 -2414.50015698159 -0.000000005924 -2414.50015698200 -0.000000000403 -2414.50015698208 -0.000000000087 -2414.50015698212 -0.000000000040 -2414.50015698 17 2.407810683900e+03 -9.062969519579e+03 2.564080374286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956341. IVT= 177290 IEndB= 177290 NGot= 402653184 MDV= 61701224 LenX= 61701224 LenY= 61648799 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.29051066e-01 2.52772510e-01 -1.59457142e-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 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.021039364 -0.040156725 -0.017683301 0.052957994 0.001730573 0.000515426 -0.023367349 0.035058298 -0.024638128 -0.048771513 -0.004395898 0.004982042 0.000073806 -0.000335973 0.011059823 -0.009230943 -0.000197936 -0.000834809 0.009492843 -0.000042944 -0.000984035 0.000620005 0.001378791 -0.002544648 -0.003565926 -0.002971624 0.001827353 -0.005943892 -0.000304943 0.005647049 0.002542796 0.002253986 0.001285637 0.002558341 -0.007539420 0.002238983 -0.016539540 0.019462124 0.008527000 -0.037532897 0.002553525 0.000333986 0.018012055 -0.017250346 0.012450617 -0.000259296 -0.006286778 0.004038433 0.027575330 -0.002207971 0.000484218 0.005606818 0.008920480 0.010775670 0.000091864 0.001550097 0.001668570 -0.000421147 -0.001321874 -0.000872432 0.000261908 0.000953331 -0.001219395 0.001460952 -0.001094750 0.001241917 -0.001681381 -0.000498689 0.000708296 -0.003696135 0.005448224 -0.006536768 0.005282192 -0.000809489 -0.006086384 0.003433752 0.006105931 -0.006385120 0.052957994 0.013722983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2414.52480948093 -2414.52484108131 -0.000031600381 -2414.52484085714 0.000000224166 -2414.52500195216 -0.000161095019 -2414.52500162939 0.000000322774 -2414.52500173638 -0.000000106994 -2414.52500234121 -0.000000604826 -2414.52500234858 -0.000000007372 -2414.52500234889 -0.000000000310 -2414.52500234905 -0.000000000163 -2414.52500234901 0.000000000042 -2414.52500235 11 2.406541759618e+03 -8.984406906160e+03 2.525483329339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956341. IVT= 177290 IEndB= 177290 NGot= 402653184 MDV= 61701224 LenX= 61701224 LenY= 61648799 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22400 0.97488 1.00983 1.09288 0.92446 1.79863 1.78733 1.80131 0.22740 0.22854 0.22780 0.87351 0.72714 0.90103 0.86010 0.66281 0.94720 0.74384 1.22400 0.97494 1.00968 1.09434 0.91960 1.78084 1.80385 1.80251 0.22902 0.22685 0.22753 0.64477 0.94162 0.91801 0.53856 0.93559 0.95835 0.74384 1.22400 0.97487 1.00982 1.09303 0.92373 1.79835 1.78783 1.80112 0.22742 0.22849 0.22779 0.87000 0.73359 0.89881 0.85347 0.67170 0.94193 0.74384 1.22400 0.97484 1.00992 1.09332 0.92135 1.78114 1.80364 1.80251 0.22893 0.22702 0.22765 0.64917 0.93742 0.91682 0.54253 0.94939 0.96519 1.13233 0.85942 0.94205 0.91061 1.26064 1.05600 1.11231 0.38584 0.25341 0.37448 1.17435 0.81387 0.75513 0.43739 0.90646 0.91178 0.78646 -0.13713 -0.26295 0.17484 1.17436 0.81387 0.75500 0.44685 0.90517 0.90753 0.79025 -0.12990 -0.19830 0.16486 1.17433 0.81395 0.74816 0.58383 0.90685 0.92883 0.79537 0.15988 0.20292 0.23255 1.17433 0.81396 0.74675 0.56579 0.89694 0.93269 0.80088 0.07752 0.19086 0.21532 1.17443 0.81392 0.76773 0.30715 0.91490 0.80828 0.81206 -0.16988 -0.07222 0.16687 1.17435 0.81396 0.74950 0.55451 0.90019 0.92943 0.79458 0.01177 0.19571 0.21736 1.17437 0.81402 0.75135 0.56218 0.91873 0.91683 0.78181 0.08786 0.15833 0.22129 1.17445 0.81388 0.73942 0.69223 0.90875 0.80217 0.83490 -0.02376 -0.08395 0.22456 1.17441 0.81389 0.73328 0.73377 0.76386 0.92554 0.87017 -0.01072 0.07277 0.24136 1.17445 0.81390 0.73903 0.69433 0.90604 0.80556 0.83582 -0.01616 -0.07709 0.21492 1.17438 0.81406 0.75372 0.52508 0.92213 0.91165 0.78156 0.01355 0.09966 0.21640 1.17445 0.81394 0.74208 0.67632 0.76894 0.93005 0.84888 -0.03559 -0.01962 0.21508 1.17439 0.81431 0.74863 0.69143 0.91590 0.88318 0.82356 0.16724 0.16136 0.13516 0.51026 0.21867 0.51101 0.22014 0.51125 0.22092 0.51464 0.23533 0.51031 0.22873 0.51244 0.26636 0.51049 0.25420 0.51274 0.24384 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 Cl Cl Cl Cl O C C C C C C C C C C C C C H H H H H H H H -0.012686 0.026119 -0.009771 0.001308 -0.287082 0.439788 0.370305 -0.546673 -0.415023 0.476768 -0.341337 -0.386750 -0.082641 -0.318324 -0.090801 -0.212182 -0.114527 -0.515149 0.271068 0.268850 0.267825 0.250030 0.260966 0.221201 0.235305 0.243414 0.00000 2.67936057e-01 1.40415429e-01 -3.59603400e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6810 0.3569 -0.9140 1.1944 -146.4078 -121.7089 -135.0483 14.1214 -6.2575 -5.6819 -12.0195 12.6794 -0.6600 14.1214 -6.2575 -5.6819 107.1476 28.6718 29.5573 22.1938 21.1514 1.5384 13.3225 4.5043 5.1020 -9.4663 -10313.5118 -2056.8281 -296.6212 467.7561 -12.4179 376.0290 -34.8629 62.8191 -5.5161 -1939.0590 -1761.1805 -419.3092 -60.1600 -18.9808 77.3415 0 -2414.5250023 6.223E-9 3.739E-5 -8.9361817,9.4268407,-0.490659,10.4989149,-4.6522637,-4.2243602 C01 [X(C13H8Cl4O1)] 0.2679361 0.1404154 -0.3596034 @ 0.000000934 -0.000009794 -0.000004837 0.000072970 0.000010627 -0.000000226 0.000001251 0.000003152 0.000001603 -0.000052603 -0.000011580 0.000002130 -0.000026826 -0.000024242 -0.000052714 0.000032091 0.000026921 0.000004025 -0.000039603 -0.000027072 0.000019901 -0.000026910 -0.000010848 -0.000002341 0.000013544 -0.000070017 -0.000014581 0.000106488 0.000038310 0.000023105 0.000000093 0.000063817 -0.000019442 0.000014400 0.000029327 -0.000018336 0.000019857 0.000080614 0.000019650 -0.000154479 -0.000023206 -0.000011155 -0.000034911 -0.000078620 0.000023627 -0.000045545 -0.000046183 0.000021157 0.000124883 0.000063506 -0.000020888 -0.000008742 -0.000021611 0.000007934 -0.000004246 -0.000009978 0.000004697 0.000000058 0.000015543 -0.000003558 -0.000001636 -0.000017778 0.000000572 0.000006490 0.000002825 -0.000000233 0.000008493 0.000004509 -0.000010826 0.000006878 0.000000004 0.000013748 -0.000008788 0.000008980 0.000011775 -0.000004141 0.000002792 0.000005213 313.95049999999986 AuxInfo=1/0/N:18,12,16,11,9,8,7,6,17,15,13,10,14,4,3,1,2,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;s6;s6;s5s8;s7;s7;s1s9;s2s10s13;s3s11;s12;s4s15s16;s5;s8;s9;s11;s12;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000180286 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H8Cl4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.95049999999986 0 1 AuxInfo=1/0/N:18,12,16,11,9,8,7,6,17,15,13,10,14,4,3,1,2,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;s6;s6;s5s8;s7;s7;s1s9;s2s10s13;s3s11;s12;s4s15s16;s5;s8;s9;s11;s12;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26018.inp" -scrdir="/scratch/" chk=000180286-Freq.chk nprocshared=4 mem=3GB #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 000180286 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 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000199 0.000045 0.009718 0.002298 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.876277e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1637.8567710803 228 512 228 81 81 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 26 26 26 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 0 313.95049999999986 AuxInfo=1/0/N:18,12,16,11,9,8,7,6,17,15,13,10,14,4,3,1,2,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;s6;s6;s5s8;s7;s7;s1s9;s2s10s13;s3s11;s12;s4s15s16;s5;s8;s9;s11;s12;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.269965 0.000000 9.225944 9.579001 0.000000 9.553102 10.803092 3.293240 0.000000 5.282301 3.094479 7.438048 9.273373 0.000000 4.103749 4.658561 5.291399 6.145519 3.724499 0.000000 5.287598 6.147893 4.109264 4.655823 4.940420 1.489701 0.000000 4.616196 4.111314 5.544348 6.985958 2.410616 1.417837 2.532098 0.000000 2.769340 4.123348 6.505194 6.971779 4.230747 1.419678 2.525728 2.437731 0.000000 4.123840 2.799832 6.886307 8.379640 1.403521 2.467143 3.832874 1.410683 2.829969 0.000000 6.505277 6.989219 2.772446 4.123768 5.253465 2.527060 1.419942 3.017861 3.758951 4.406217 0.000000 5.544697 6.980401 4.622344 4.098047 6.141450 2.537422 1.421648 3.771286 3.022174 4.959040 2.438046 0.000000 1.813324 2.808659 7.675436 8.359427 3.742544 2.450417 3.815553 2.803244 1.406447 2.440564 4.934312 4.402228 0.000000 2.807944 1.804960 7.861862 9.000165 2.475178 2.854759 4.344424 2.449761 2.456148 1.422645 5.216374 5.220855 1.411325 0.000000 7.679294 8.376916 1.811046 2.815615 6.606460 3.821399 2.457824 4.401424 4.938187 5.800830 1.407135 2.811679 6.209768 6.592533 0.000000 6.886519 8.371555 4.119802 2.780104 7.334558 3.831429 2.463175 4.951195 4.406143 6.233484 2.818353 1.408075 5.798333 6.598330 2.437597 0.000000 7.851427 8.996141 2.813373 1.807513 7.540017 4.338229 2.848540 5.211043 5.206846 6.593231 2.446189 2.442565 6.580460 7.192953 1.411365 1.410800 0.000000 5.874430 3.387407 7.997861 10.142977 1.481687 4.695646 5.889602 3.439624 5.117218 2.451097 6.030911 7.179822 4.510109 3.215394 7.375323 8.342853 8.433494 0.000000 5.709066 4.940258 4.951944 6.741925 2.578006 2.197010 2.780071 1.094093 3.443716 2.142440 2.780437 4.092840 3.895921 3.421598 4.070544 5.061278 5.057862 3.546839 0.000000 2.862735 4.967238 6.698970 6.702847 5.323902 2.191246 2.757352 3.438554 1.093328 3.922488 4.066383 2.767223 2.158799 3.434631 5.032481 4.058394 5.036912 6.176587 4.367669 0.000000 6.698967 6.727896 2.864827 4.972578 4.692618 2.754596 2.189027 2.756237 4.064719 4.050644 1.093952 3.438918 5.026075 5.043356 2.157098 3.911717 3.426655 5.293375 2.290481 4.578794 0.000000 4.929278 6.701784 5.716395 4.939874 6.311054 2.763696 2.186464 4.073882 2.761449 5.049236 3.436329 1.094456 4.048612 5.042637 3.905598 2.160174 3.425728 7.413624 4.599959 2.283267 4.356444 0.000000 7.337442 9.095371 4.980204 2.890448 8.263456 4.714406 3.455700 5.899857 5.082166 7.123140 3.912071 2.178893 6.450260 7.365352 3.425595 1.093789 2.167007 9.318869 6.069941 4.562902 5.005396 2.492830 0.000000 6.191261 4.142912 7.297300 9.636729 2.132925 4.565864 5.598642 3.372977 5.130330 2.755028 5.537478 6.961938 4.745600 3.644026 6.830900 8.030699 7.979575 1.106637 3.351008 6.139865 4.689275 7.329472 9.053128 0.000000 5.400142 2.728801 8.775935 10.775448 2.146851 5.042724 6.360591 3.967147 5.166611 2.769098 6.662228 7.577957 4.313910 3.023155 8.041933 8.817181 9.026424 1.104470 4.322016 6.174950 5.999705 7.693345 9.749926 1.813094 0.000000 6.833674 4.085967 8.563315 10.842236 2.061111 5.600976 6.730773 4.261004 6.104368 3.329814 6.778099 8.029123 5.493409 4.145677 8.073341 9.150703 9.175721 1.099658 4.175184 7.181276 5.989167 8.287673 10.135461 1.808740 1.804346 0.000000 C13H8Cl4O 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 0 313.95049999999986 AuxInfo=1/0/N:18,12,16,11,9,8,7,6,17,15,13,10,14,4,3,1,2,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;s6;s6;s5s8;s7;s7;s1s9;s2s10s13;s3s11;s12;s4s15s16;s5;s8;s9;s11;s12;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5610532 0.1149814 0.0976036 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 47984 LenC2= 8005 LenP2D= 24770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.77D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 206 206 210 210 210 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2414.25216777427 -2414.22669385646 0.025473917814 -2414.41461064549 -0.187916789031 -2414.43307250721 -0.018461861723 -2414.52273521708 -0.089662709866 -2414.52438722425 -0.001652007176 -2414.52470334496 -0.000316120711 -2414.52475821499 -0.000054870031 -2414.52476038636 -0.000002171369 -2414.52502024164 -0.000259855279 -2414.52502046636 -0.000000224721 -2414.52502021769 0.000000248671 -2414.52502059160 -0.000000373904 -2414.52502060849 -0.000000016893 -2414.52502060942 -0.000000000931 -2414.52502060946 -0.000000000036 -2414.52502060947 -0.000000000012 -2414.52502061 17 2.406541694298e+03 -8.984406847277e+03 2.525483361289e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956709. IVT= 177658 IEndB= 177658 NGot= 402653184 MDV= 61700856 LenX= 61700856 LenY= 61648431 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= 26106 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346787131. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.47D-14 1.23D-09 XBig12= 6.95D+02 1.93D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.47D-14 1.23D-09 XBig12= 9.07D+01 2.44D+00. 78 vectors produced by pass 2 Test12= 1.47D-14 1.23D-09 XBig12= 6.57D-01 1.17D-01. 78 vectors produced by pass 3 Test12= 1.47D-14 1.23D-09 XBig12= 1.68D-03 4.00D-03. 74 vectors produced by pass 4 Test12= 1.47D-14 1.23D-09 XBig12= 3.29D-07 4.84D-05. 16 vectors produced by pass 5 Test12= 1.47D-14 1.23D-09 XBig12= 4.11D-11 4.53D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.23D-09 XBig12= 9.14D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 404 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.954 -0.063 194.366 -1.256 3.729 80.445 543.697 9.741 388.993 -0.469 3.942 129.839 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1607.700S Fri Oct 6 04:35:14 2017 -100.72643 -100.72193 -100.72183 -100.72158 -18.79947 -9.99613 -9.99468 -9.99372 -9.99259 -9.99213 -9.95733 -9.95344 -9.95279 -9.94392 -9.94319 -9.94054 -9.93861 -9.93440 -9.20525 -9.20084 -9.20074 -9.20050 -7.03146 -7.02697 -7.02690 -7.02664 -7.01729 -7.01643 -7.01284 -7.01269 -7.01245 -7.01215 -7.01207 -7.01183 -0.97718 -0.84922 -0.84470 -0.80084 -0.79257 -0.79107 -0.77311 -0.71988 -0.70459 -0.69295 -0.66960 -0.64543 -0.59440 -0.58393 -0.56487 -0.54287 -0.49936 -0.47873 -0.46737 -0.46094 -0.44565 -0.43697 -0.42283 -0.41583 -0.41250 -0.40830 -0.40430 -0.38627 -0.37859 -0.37666 -0.36792 -0.35048 -0.34469 -0.32827 -0.32620 -0.31218 -0.30884 -0.29691 -0.29445 -0.29115 -0.27622 -0.27497 -0.25645 -0.24898 -0.24360 -0.23378 -0.22289 -0.09445 -0.07403 -0.06625 -0.05982 -0.05476 -0.04034 0.00179 0.00500 0.03192 0.05648 0.08141 0.08596 0.09648 0.10736 0.11388 0.13398 0.15032 0.15229 0.15934 0.16341 0.16994 0.18158 0.18645 0.19397 0.20346 0.20920 0.22111 0.24235 0.24855 0.26156 0.26784 0.26994 0.28553 0.29550 0.30036 0.30242 0.30680 0.32157 0.32443 0.33663 0.34439 0.34827 0.35008 0.35632 0.36112 0.36923 0.37417 0.37461 0.37693 0.39087 0.40552 0.41259 0.41843 0.43334 0.44839 0.45712 0.46377 0.47531 0.48923 0.49189 0.50928 0.52115 0.52970 0.53702 0.55683 0.56873 0.59077 0.59951 0.60466 0.62101 0.63570 0.64194 0.65277 0.66122 0.67162 0.69328 0.70490 0.70966 0.71900 0.72779 0.73240 0.74852 0.77748 0.81856 0.83579 0.84348 0.87189 0.87256 0.89627 0.89741 0.90470 0.93617 0.94322 0.95174 0.95784 0.97277 1.00833 1.03143 1.06262 1.06971 1.07919 1.09834 1.12628 1.14781 1.15355 1.18505 1.20191 1.21696 1.27777 1.29420 1.37614 1.40911 1.71316 5.84066 5.84320 5.84532 5.85144 5.87707 5.88012 5.88334 5.88466 5.90517 5.90547 5.94171 5.95512 8.72410 8.75999 8.89340 8.90384 22.20701 22.37835 22.50071 22.50413 22.53659 22.53873 22.59076 22.61396 22.66706 22.67105 22.67606 22.74459 22.77357 41.53621 217.61875 217.65882 217.80650 217.81856 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 Cl Cl Cl Cl O C C C C C C C C C C C C C H H H H H H H H -0.012685 0.026144 -0.009784 0.001304 -0.287072 0.439855 0.370365 -0.546716 -0.415069 0.476815 -0.341398 -0.386758 -0.082627 -0.318396 -0.090779 -0.212206 -0.114501 -0.515152 0.271063 0.268845 0.267822 0.250019 0.260980 0.221204 0.235306 0.243420 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl O C C C C C C C C C C C C C -0.012685 0.026144 -0.009784 0.001304 -0.287072 0.439855 0.370365 -0.275653 -0.146224 0.476815 -0.073576 -0.136738 -0.082627 -0.318396 -0.090779 0.048774 -0.114501 0.184778 0.00000 -2.62236370e-01 1.57852508e-01 3.56571624e-01 3.18953725e+02 -6.32125435e-02 1.94366155e+02 -1.25550607e+00 3.72927308e+00 8.04454936e+01 -4.8068 -0.0021 -0.0012 0.0013 4.9207 5.1961 28.3550 39.6599 52.8897 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3509 39.6574 52.8893 76.5862 82.8312 122.3756 137.0048 158.8160 175.4217 183.2663 191.4180 203.7257 225.3706 251.4752 258.8678 315.5243 336.9975 366.3549 394.2437 424.0053 438.6186 454.2090 504.7486 528.8322 565.8372 575.1136 584.6631 646.3019 662.5963 705.3574 719.9915 724.2705 807.7743 822.1006 857.4405 870.9505 885.4645 901.9438 952.8043 976.2696 1002.5565 1020.2234 1081.1925 1108.7977 1124.8661 1149.0121 1153.1225 1183.0786 1214.2866 1254.0317 1301.0833 1328.8232 1353.6596 1386.1267 1393.9601 1425.1957 1442.5975 1459.7977 1471.3607 1475.0848 1542.5714 1564.7441 1594.0093 1596.9819 2975.5073 3073.9640 3132.1441 3149.5481 3161.3170 3165.5274 3170.1405 3173.5864 9.9463 9.3963 6.4271 7.4225 2.9787 5.7123 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