Gaussian 09 GINC-KIMIK2064 CBGUSER 000278376 EM64L-G09RevD.01 25-Mar-2018 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 229.6201999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,6,3,7,5,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s1s3;s4s7;s3;s5;s6;s6;s9;s10s13;s11;s12;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28973.inp" -scrdir="/scratch/" chk=000278376.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 000278376 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 7 4 5 5 7 9 6 8 10 11 12 8 18 13 19 14 20 15 21 16 22 14 23 24 17 25 17 26 27 1.7222 1.3316 1.3926 1.4275 1.4295 1.4269 1.4869 1.4398 1.4327 1.4018 1.4018 1.3695 1.0892 1.3735 1.091 1.3716 1.0919 1.3977 1.0891 1.3977 1.0891 1.4262 1.0896 1.0906 1.3988 1.0889 1.3988 1.0889 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 7 2 2 6 2 2 3 4 4 11 1 1 3 4 4 7 3 3 13 5 5 14 6 6 15 6 6 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 2 3 3 3 4 4 4 5 5 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 5 7 9 9 6 8 8 3 10 10 11 12 12 3 8 8 7 18 18 13 19 19 14 20 20 15 21 21 16 22 22 14 23 23 13 24 24 17 25 25 17 26 26 16 27 27 118.7115 116.4568 119.0243 124.5189 118.3099 122.9687 118.7214 122.2737 118.0746 119.6517 119.7637 119.7638 120.4709 119.1064 119.348 121.5456 118.0437 119.4577 122.4986 120.1634 119.2714 120.5652 119.7181 118.1201 122.1617 119.5582 120.1141 120.3258 119.5582 120.1138 120.3261 120.7302 120.6822 118.5877 120.7124 120.673 118.6146 120.1715 119.8176 120.0106 120.1715 119.8179 120.0103 120.0676 119.9662 119.9658 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 5 5 4 4 7 7 9 9 5 5 9 9 5 5 7 7 2 2 8 8 2 2 6 6 2 2 3 3 4 4 12 12 4 4 11 11 1 1 3 3 3 3 19 19 5 5 20 20 6 6 21 21 6 6 22 22 9 9 23 23 11 11 25 25 12 12 26 26 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 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 6 8 3 10 2 10 2 10 1 8 1 8 13 19 13 19 11 12 11 12 7 18 7 18 14 20 14 20 15 21 15 21 16 22 16 22 4 18 4 18 14 23 14 23 13 24 13 24 17 25 17 25 17 26 17 26 10 24 10 24 16 27 16 27 15 27 15 27 -179.9997 0.0004 -0.0002 179.9999 0.0003 -179.9998 -179.9996 0.0003 179.9998 -0.0006 -0.0003 179.9992 -0.0002 179.9998 179.9999 -0.0001 -90.2239 90.2305 89.776 -89.7697 -0.0008 179.9984 179.9994 -0.0015 179.9995 -0.0008 -0.0004 179.9993 -179.0548 1.4433 0.4876 -179.0143 179.0548 -1.4432 -0.4875 179.0144 -179.9996 0.0012 0.0009 -179.9983 0.0001 -179.9998 -179.9999 0.0003 0.0003 -179.9992 -179.9994 0.0011 -0.1378 -179.9267 179.363 -0.4259 0.1378 179.9267 -179.3631 0.4258 -0.0002 179.9994 179.9997 -0.0007 -0.2087 -179.9853 179.5798 -0.1968 0.2087 179.9853 -179.5798 0.1968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7115 LenP2D= 23617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.17D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00940 0.01557 0.01689 0.01707 0.01720 0.01730 0.01895 0.01941 0.01949 0.02005 0.02076 0.02086 0.02089 0.02096 0.02097 0.02105 0.02105 0.02109 0.02112 0.02113 0.02132 0.02170 0.02246 0.02282 0.13730 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16013 0.16064 0.17154 0.22000 0.22004 0.22037 0.22603 0.23532 0.23943 0.24747 0.24997 0.25004 0.25040 0.25276 0.27562 0.33933 0.34594 0.34705 0.34753 0.34862 0.34915 0.34917 0.34935 0.34946 0.34971 0.34989 0.36439 0.38824 0.39273 0.40306 0.40809 0.41677 0.41689 0.42370 0.45322 0.45448 0.45712 0.45859 0.47700 0.48539 0.49806 0.50828 0.57476 RFO step: Lambda=-2.04098603D-06. 1 2 0.00119880 0.00000085 0.00000037 0.00000014 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.44915 2.54970 2.62598 2.74993 2.70597 2.70270 2.84073 2.72207 2.70495 2.67845 2.67845 2.62571 2.06429 2.64034 2.06833 2.63965 2.06757 2.67093 2.07104 2.67093 2.07104 2.70376 2.06994 2.06980 2.67232 2.07070 2.67231 2.07070 2.07083 2.06247 2.01577 2.08459 2.18282 2.06628 2.14339 2.07351 2.15389 2.05692 2.07238 2.10053 2.10053 2.08203 2.09106 2.07278 2.11934 2.07151 2.08943 2.12225 2.09872 2.07766 2.10680 2.10650 2.04481 2.13187 2.10035 2.08692 2.09587 2.10035 2.08692 2.09587 2.10413 2.09165 2.08741 2.10006 2.09516 2.08797 2.09732 2.08997 2.09590 2.09732 2.08997 2.09590 2.08900 2.09709 2.09709 3.14158 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -1.57797 1.57867 1.56361 -1.56293 0.00000 3.14159 -3.14158 0.00001 3.14159 0.00000 0.00000 -3.14159 -3.13042 0.02138 -0.00372 -3.13511 3.13042 -0.02138 0.00373 3.13510 3.14158 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00269 -3.13689 3.13402 -0.00556 -0.00270 3.13688 -3.13403 0.00556 0.00000 -3.14159 -3.14159 0.00000 -0.00162 -3.14129 3.13795 -0.00171 0.00162 3.14129 -3.13795 0.00172 0.00006 -0.00036 -0.00031 0.00014 -0.00031 0.00003 -0.00011 0.00031 0.00005 -0.00006 -0.00006 -0.00026 -0.00009 -0.00032 0.00002 -0.00028 -0.00003 -0.00003 -0.00007 -0.00003 -0.00007 0.00017 -0.00005 0.00000 -0.00006 -0.00002 -0.00006 -0.00002 -0.00005 0.00021 -0.00012 -0.00002 0.00015 -0.00011 -0.00012 0.00023 -0.00006 0.00003 0.00003 -0.00005 -0.00005 0.00010 -0.00016 -0.00007 0.00024 -0.00015 0.00008 0.00007 -0.00003 0.00000 0.00002 -0.00013 0.00016 -0.00003 -0.00007 0.00005 0.00002 -0.00007 0.00005 0.00002 0.00002 0.00004 -0.00007 0.00012 -0.00002 -0.00010 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00138 0.00020 -0.00013 0.00035 -0.00039 -0.00017 -0.00011 -0.00013 -0.00004 -0.00005 -0.00005 -0.00011 -0.00007 0.00003 -0.00004 0.00001 0.00002 -0.00006 -0.00002 -0.00006 -0.00002 -0.00020 -0.00002 -0.00003 -0.00006 -0.00003 -0.00006 -0.00003 -0.00003 0.00010 -0.00044 0.00007 0.00037 -0.00009 -0.00004 0.00013 0.00003 0.00019 -0.00022 0.00002 0.00002 -0.00004 -0.00018 -0.00050 0.00067 -0.00032 0.00026 0.00006 0.00002 -0.00004 0.00003 0.00011 0.00005 -0.00016 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00020 0.00020 0.00003 -0.00023 0.00020 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00003 0.00002 0.00002 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 0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00010 -0.00001 -0.00004 0.00006 -0.00010 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 -0.00007 -0.00005 0.00003 0.00005 0.00007 0.00005 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 0.00008 0.00002 0.00006 -0.00004 -0.00008 -0.00002 -0.00006 -0.00032 -0.00070 -0.00065 0.00024 -0.00060 0.00015 -0.00026 0.00088 0.00015 -0.00008 -0.00008 -0.00043 -0.00020 -0.00065 0.00009 -0.00053 -0.00008 -0.00003 -0.00017 -0.00003 -0.00017 0.00049 -0.00011 0.00004 -0.00007 -0.00004 -0.00007 -0.00004 -0.00011 0.00075 -0.00029 -0.00004 0.00033 -0.00043 -0.00043 0.00086 -0.00028 -0.00004 0.00031 -0.00023 -0.00023 0.00046 -0.00062 -0.00007 0.00069 -0.00045 0.00021 0.00025 -0.00016 0.00003 0.00014 -0.00060 0.00084 -0.00024 -0.00030 0.00023 0.00006 -0.00030 0.00023 0.00006 0.00003 0.00042 -0.00045 0.00047 0.00012 -0.00059 -0.00002 0.00009 -0.00007 -0.00002 0.00009 -0.00007 0.00019 -0.00009 -0.00009 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 0.00053 0.00004 0.00052 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 0.00047 -0.00003 0.00094 0.00051 -0.00046 0.00004 -0.00094 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00027 -0.00067 -0.00071 -0.00032 -0.00028 0.00066 0.00071 0.00000 0.00000 0.00000 0.00000 -0.00059 -0.00051 -0.00055 -0.00046 0.00059 0.00051 0.00055 0.00047 0.00105 -0.00050 -0.00078 0.00059 -0.00098 -0.00002 -0.00036 0.00074 0.00011 -0.00013 -0.00013 -0.00054 -0.00028 -0.00062 0.00005 -0.00053 -0.00007 -0.00010 -0.00019 -0.00010 -0.00019 0.00030 -0.00013 0.00001 -0.00014 -0.00007 -0.00014 -0.00007 -0.00014 0.00085 -0.00072 0.00002 0.00070 -0.00052 -0.00047 0.00099 -0.00025 0.00016 0.00009 -0.00021 -0.00021 0.00042 -0.00079 -0.00057 0.00136 -0.00077 0.00046 0.00031 -0.00015 -0.00002 0.00016 -0.00049 0.00089 -0.00040 -0.00028 0.00023 0.00005 -0.00028 0.00023 0.00005 0.00002 0.00022 -0.00025 0.00050 -0.00011 -0.00039 -0.00001 0.00005 -0.00005 -0.00001 0.00005 -0.00005 0.00015 -0.00008 -0.00008 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 0.00057 0.00003 0.00056 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00047 0.00041 0.00006 0.00094 0.00047 -0.00040 -0.00006 -0.00093 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00022 -0.00064 -0.00066 -0.00025 -0.00022 0.00063 0.00065 0.00000 0.00000 0.00000 0.00000 -0.00055 -0.00042 -0.00052 -0.00040 0.00055 0.00043 0.00053 0.00040 3.45020 2.54920 2.62519 2.75052 2.70499 2.70268 2.84037 2.72281 2.70507 2.67832 2.67832 2.62516 2.06401 2.63973 2.06838 2.63913 2.06750 2.67083 2.07086 2.67083 2.07086 2.70406 2.06981 2.06980 2.67218 2.07063 2.67218 2.07063 2.07068 2.06332 2.01505 2.08461 2.18352 2.06576 2.14293 2.07450 2.15364 2.05708 2.07247 2.10032 2.10033 2.08245 2.09027 2.07221 2.12070 2.07073 2.08990 2.12255 2.09858 2.07765 2.10696 2.10601 2.04570 2.13147 2.10007 2.08715 2.09592 2.10007 2.08715 2.09591 2.10415 2.09187 2.08717 2.10056 2.09505 2.08758 2.09731 2.09002 2.09585 2.09731 2.09002 2.09585 2.08915 2.09702 2.09702 3.14158 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00001 -3.14158 0.00000 0.00001 3.14159 0.00000 3.14159 3.14159 0.00000 -1.57741 1.57870 1.56417 -1.56291 0.00000 3.14158 -3.14158 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.13089 0.02179 -0.00366 -3.13417 3.13089 -0.02179 0.00367 3.13417 3.14158 0.00000 0.00000 -3.14158 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00293 -3.13667 3.13339 -0.00622 -0.00295 3.13666 -3.13340 0.00621 0.00000 -3.14159 -3.14159 0.00000 -0.00217 3.14147 3.13743 -0.00211 0.00218 -3.14146 -3.13743 0.00212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000356 0.000091 0.004483 0.001199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.913211e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 3 4 4 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 7 4 5 5 7 9 6 8 10 11 12 8 18 13 19 14 20 15 21 16 22 14 23 24 17 25 17 26 27 1.8252 1.3492 1.3896 1.4552 1.4319 1.4302 1.5033 1.4405 1.4314 1.4174 1.4174 1.3895 1.0924 1.3972 1.0945 1.3968 1.0941 1.4134 1.0959 1.4134 1.0959 1.4308 1.0954 1.0953 1.4141 1.0958 1.4141 1.0958 1.0958 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 5 7 2 2 6 2 2 3 4 4 11 1 1 3 4 4 7 3 3 13 5 5 14 6 6 15 6 6 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 2 3 3 3 4 4 4 5 5 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 5 7 9 9 6 8 8 3 10 10 11 12 12 3 8 8 7 18 18 13 19 19 14 20 20 15 21 21 16 22 22 14 23 23 13 24 24 17 25 25 17 26 26 16 27 27 118.1707 115.4952 119.4382 125.0665 118.3893 122.8074 118.8033 123.4088 117.8528 118.7384 120.3514 120.3517 119.2914 119.8091 118.7615 121.4294 118.6885 119.7157 121.5958 120.2479 119.0414 120.7107 120.6937 117.1591 122.1472 120.3413 119.5717 120.0844 120.3413 119.5717 120.0844 120.5575 119.8425 119.6 120.3243 120.0438 119.6319 120.1674 119.7463 120.0861 120.1674 119.7463 120.0862 119.6908 120.1545 120.1546 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 5 5 4 4 7 7 9 9 5 5 9 9 5 5 7 7 2 2 8 8 2 2 6 6 2 2 3 3 4 4 12 12 4 4 11 11 1 1 3 3 3 3 19 19 5 5 20 20 6 6 21 21 6 6 22 22 9 9 23 23 11 11 25 25 12 12 26 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 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 6 8 3 10 2 10 2 10 1 8 1 8 13 19 13 19 11 12 11 12 7 18 7 18 14 20 14 20 15 21 15 21 16 22 16 22 4 18 4 18 14 23 14 23 13 24 13 24 17 25 17 25 17 26 17 26 10 24 10 24 16 27 16 27 15 27 15 179.9994 0.0 -0.0002 179.9999 0.0002 -179.9999 -179.9998 0.0002 -179.9997 0.0 0.0002 179.9999 -0.0002 180.0 179.9999 0.0001 -90.4112 90.4513 89.5883 -89.5493 0.0001 179.9998 -179.9993 0.0004 179.9999 0.0001 -0.0001 -179.9998 -179.3599 1.2251 -0.2132 -179.6283 179.3601 -1.2251 0.2135 179.6282 179.9996 -0.0001 -0.0001 -179.9998 0.0 -180.0 179.9999 -0.0002 -0.0001 -180.0 179.9997 -0.0003 0.1543 -179.7305 179.5664 -0.3185 -0.1547 179.7301 -179.5665 0.3183 0.0001 -179.9999 -179.9999 0.0001 -0.0929 180.0174 179.7916 -0.0981 0.0931 -180.0172 -179.7913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 229.6201999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,6,3,7,5,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s1s3;s4s7;s3;s5;s6;s6;s9;s10s13;s11;s12;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.532005 0.000000 2.721133 2.469831 0.000000 4.004885 1.331600 2.794816 0.000000 4.021464 1.392618 1.427482 2.343984 0.000000 5.190626 2.421132 4.281668 1.486876 3.704616 0.000000 1.722246 2.809810 1.429458 2.408904 2.428840 3.760792 0.000000 2.674669 2.435739 2.442841 1.439799 2.784157 2.518204 1.369548 0.000000 3.093360 3.752391 1.426894 4.219350 2.459721 5.706069 2.528056 3.770720 0.000000 5.193717 2.422770 2.472598 3.638669 1.432658 4.842360 3.750304 4.216695 2.828558 0.000000 5.917694 3.284230 5.124092 2.499012 4.537255 1.401758 4.586376 3.365492 6.516559 5.590083 0.000000 5.917625 3.284283 5.124091 2.499015 4.537291 1.401761 4.586335 3.365444 6.516562 5.590144 2.433659 0.000000 4.466403 4.202312 2.427341 5.003797 2.810268 6.451165 3.763293 4.869158 1.373487 2.431759 7.238013 7.238039 0.000000 5.359405 3.676678 2.819247 4.768023 2.425289 6.084304 4.246160 5.049897 2.433611 1.371591 6.835749 6.835802 1.426201 0.000000 7.149992 4.543212 6.489195 3.779893 5.859530 2.418988 5.898228 4.610031 7.893208 6.848871 1.397699 2.802118 8.601684 8.137488 0.000000 7.149933 4.543248 6.489192 3.779893 5.859555 2.418988 5.898194 4.609994 7.893207 6.848917 2.802118 1.397696 8.601703 8.137529 2.423636 0.000000 7.691666 5.057116 7.073643 4.279033 6.419784 2.792243 6.454535 5.119629 8.498311 7.399146 2.423937 2.423937 9.208385 8.716386 1.398809 1.398813 0.000000 2.858836 3.399552 3.445326 2.191308 3.872111 2.713363 2.159850 1.089201 4.682405 5.304240 3.396967 3.396900 5.864679 6.125431 4.452295 4.452242 4.894494 0.000000 2.674088 4.641301 2.179165 4.885262 3.446418 6.354956 2.779603 4.141002 1.091034 3.919588 7.149010 7.148995 2.144965 3.427671 8.518584 8.518569 9.126381 4.882663 0.000000 6.150152 2.616222 3.449174 3.944198 2.172407 4.892833 4.600372 4.819454 3.920196 1.091900 5.558300 5.558379 3.437101 2.160539 6.698740 6.698803 7.202637 5.877754 5.011224 0.000000 5.747049 3.338064 4.929205 2.708977 4.406957 2.164021 4.463866 3.422672 6.240735 5.413480 1.089101 3.419602 6.939083 6.579102 2.162617 3.891165 3.412559 3.548532 6.854079 5.439295 0.000000 5.746916 3.338152 4.929196 2.708976 4.407017 2.164020 4.463785 3.422583 6.240733 5.413586 3.419600 1.089102 6.939126 6.579193 3.891166 2.162617 3.412561 3.548412 6.854045 5.439434 4.317585 0.000000 5.091590 5.291138 3.422846 6.077250 3.899498 7.532870 4.666334 5.856618 2.144994 3.402171 8.308346 8.308370 1.089599 2.169897 9.678295 9.678313 10.295390 6.810329 2.484296 4.320421 7.974970 7.975009 0.000000 6.413095 4.564191 3.909360 5.740408 3.423729 6.985043 5.336693 6.116699 3.405191 2.144005 7.696480 7.696548 2.170987 1.090572 8.956891 8.956946 9.525552 7.197602 4.307604 2.509201 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0.00000 -0.01781 0.03583 -0.09238 0.02009 0.00003 0.06651 0.05273 -0.01484 0.02009 -0.02564 -0.00001 -0.00380 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74382 1.22404 0.97454 1.00940 1.08987 0.92236 1.80073 1.78626 1.80195 0.22693 0.22804 0.22745 0.90363 0.72041 0.91259 0.88213 0.58974 0.94972 1.15974 0.83025 0.88762 0.75336 0.95843 1.13748 0.83503 -0.07424 0.22213 0.27767 1.17429 0.81378 0.75427 0.39095 0.93035 0.90640 0.79835 -0.16471 -0.24466 0.20932 1.17437 0.81384 0.76798 0.43016 0.92973 0.89027 0.75958 -0.08549 0.12477 0.25364 1.17436 0.81378 0.76558 0.40197 0.87171 0.93354 0.78206 0.11013 0.04357 0.21101 1.17431 0.81381 0.75622 0.41885 0.90511 0.78557 0.93015 -0.12937 0.20633 -0.20896 1.17438 0.81379 0.75246 0.64060 0.95760 0.82021 0.81848 0.04375 -0.07016 0.25574 1.17433 0.81394 0.75061 0.51416 0.92208 0.93451 0.78305 0.00940 0.16148 0.22663 1.17434 0.81400 0.75248 0.53387 0.91240 0.95913 0.76135 0.04154 0.15415 0.23937 1.17438 0.81399 0.75718 0.53287 0.93611 0.93684 0.74888 0.01045 0.18835 0.22408 1.17437 0.81399 0.75412 0.53605 0.92702 0.76434 0.93465 0.07258 0.23843 0.17524 1.17437 0.81399 0.75412 0.53605 0.92702 0.76434 0.93465 0.07259 0.23841 0.17526 1.17439 0.81410 0.75553 0.53180 0.95011 0.91861 0.75158 0.15748 -0.04589 0.23708 1.17439 0.81411 0.75715 0.52642 0.93810 0.93210 0.74874 0.01589 0.06850 0.24091 1.17439 0.81412 0.75614 0.50859 0.92459 0.75653 0.93930 0.01967 0.23765 0.09446 1.17439 0.81412 0.75614 0.50859 0.92459 0.75654 0.93930 0.01966 0.23768 0.09444 1.17439 0.81414 0.75577 0.52090 0.94316 0.75953 0.91732 0.14551 0.24193 -0.03221 0.51083 0.21437 0.51388 0.23387 0.51232 0.21733 0.51793 0.23387 0.51793 0.23387 0.51809 0.24604 0.51757 0.24469 0.51921 0.24864 0.51921 0.24864 0.51918 0.24771 -0.5067 -0.2980 0.0001 0.5879 -85.0594 -106.1634 -101.8767 -4.3858 0.0026 0.0016 12.6405 -8.4636 -4.1769 -4.3858 0.0026 0.0016 28.7672 72.7857 -0.0635 -11.5268 41.2157 -0.0317 40.9907 20.1053 -0.0295 0.0249 -4595.2069 -1394.9668 -335.2338 -118.8413 0.0314 -182.2538 0.2358 0.0020 0.3291 -1123.4041 -925.5873 -320.1889 0.0992 0.0500 -24.0153 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 0 229.6201999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,6,3,7,5,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s1s3;s4s7;s3;s5;s6;s6;s9;s10s13;s11;s12;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.664534 0.000000 2.824948 2.505083 0.000000 4.117926 1.349246 2.827943 0.000000 4.145940 1.389607 1.455199 2.349845 0.000000 5.303875 2.451314 4.331114 1.503252 3.726670 0.000000 1.825210 2.839779 1.431939 2.434569 2.441700 3.801431 0.000000 2.775344 2.449787 2.460901 1.440458 2.785779 2.534019 1.389464 0.000000 3.187845 3.785768 1.430208 4.255243 2.491765 5.758394 2.539523 3.797526 0.000000 5.308803 2.416302 2.483856 3.645797 1.431399 4.866545 3.755879 4.217125 2.846373 0.000000 6.040689 3.333299 5.193310 2.534161 4.580431 1.417373 4.644920 3.399320 6.589147 5.635827 0.000000 6.040312 3.333609 5.193323 2.534164 4.580664 1.417373 4.644708 3.399015 6.589177 5.636208 2.446150 0.000000 4.584035 4.238414 2.451724 5.050496 2.849889 6.514108 3.794987 4.910514 1.397210 2.452834 7.321625 7.321798 0.000000 5.485075 3.702469 2.845075 4.806622 2.457906 6.139239 4.273742 5.081378 2.456008 1.396845 6.911539 6.911865 1.430768 0.000000 7.284479 4.607317 6.575200 3.833115 5.918159 2.455722 5.975035 4.664068 7.982246 6.909790 1.413395 2.824851 8.700669 8.227882 0.000000 7.284169 4.607540 6.575212 3.833119 5.918339 2.455723 5.974872 4.663848 7.982271 6.910099 2.824853 1.413395 8.700815 8.228154 2.445518 0.000000 7.835775 5.131191 7.170821 4.343216 6.488485 2.840021 6.543006 5.185498 8.598414 7.469861 2.450770 2.450769 9.317959 8.816752 1.414128 1.414128 0.000000 2.917877 3.420260 3.459502 2.197310 3.877217 2.731196 2.171249 1.092373 4.704884 5.308304 3.429297 3.428763 5.904988 6.158363 4.507812 4.507409 4.962904 0.000000 2.743216 4.678935 2.182486 4.923802 3.480233 6.409218 2.792515 4.172815 1.094511 3.940879 7.222795 7.222719 2.170749 3.453100 8.609223 8.609160 9.228335 4.908072 0.000000 6.263896 2.592632 3.461132 3.938039 2.162341 4.901396 4.602910 4.809929 3.940104 1.094109 5.587937 5.588454 3.459642 2.185099 6.743034 6.743461 7.256071 5.872994 5.034552 0.000000 5.864737 3.384933 4.994976 2.739623 4.449878 2.177903 4.517198 3.451242 6.310818 5.459822 1.095949 3.438694 7.021205 6.654504 2.179851 3.920781 3.443820 3.573162 6.924763 5.471100 0.000000 5.864047 3.385473 4.995001 2.739630 4.450303 2.177904 4.516810 3.450710 6.310875 5.460519 3.438695 1.095949 7.021526 6.655103 3.920780 2.179851 3.443819 3.572253 6.924621 5.472037 4.342953 0.000000 5.189439 5.333393 3.444862 6.127252 3.945177 7.599797 4.694905 5.898513 2.162219 3.438652 8.396245 8.396407 1.095367 2.189784 9.781874 9.782014 10.409724 6.849446 2.501272 4.361958 8.061358 8.061659 0.000000 6.547171 4.578960 3.940277 5.772125 3.450845 7.029979 5.368961 6.147229 3.441158 2.163981 7.761400 7.761796 2.190067 1.095290 9.034395 9.034735 9.611974 7.230517 4.350230 2.527480 7.494803 7.495531 2.513355 0.000000 7.984658 5.423031 7.334014 4.708669 6.687154 3.445890 6.740960 5.475547 8.707671 7.627381 2.176063 3.920608 9.407049 8.924568 1.095767 3.440039 2.180379 5.284295 9.320232 7.431391 2.506452 5.016528 10.472141 9.701711 0.000000 7.984155 5.423367 7.334030 4.708673 6.687436 3.445891 6.740702 5.475214 8.707712 7.627877 3.920609 2.176063 9.407287 8.925012 3.440040 1.095767 2.180379 5.283685 9.320128 7.432076 5.016529 2.506451 10.472371 9.702270 4.348023 0.000000 8.863304 6.203156 8.266606 5.439047 7.569396 3.935854 7.620423 6.253331 9.694248 8.514475 3.444082 3.444082 10.404897 9.873803 2.181168 2.181168 1.095834 5.964548 10.319309 8.246157 4.349585 4.349585 11.497725 10.642949 2.513913 2.513914 0.000000 0.7804028 0.2405708 0.1968980 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7092 LenP2D= 23471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.44D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1091.21437930007 -1091.27643155290 -0.062052252837 -1091.40025853671 -0.123826983806 -1090.88728291117 0.512975625540 -1091.39859068011 -0.511307768941 -1091.46220173667 -0.063611056559 -1091.46237264928 -0.000170912609 -1091.46246320660 -0.000090557322 -1091.46247824003 -0.000015033427 -1091.46248038609 -0.000002146058 -1091.46246422144 0.000016164644 -1091.46246462495 -0.000000403513 -1091.46246451235 0.000000112605 -1091.46246466160 -0.000000149254 -1091.46246466525 -0.000000003647 -1091.46246466563 -0.000000000378 -1091.46246466570 -0.000000000066 -1091.46246466566 0.000000000032 -1091.46246467 18 1.087669911091e+03 -4.852089050718e+03 1.526861423415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.99363181e-01 -1.17261045e-01 4.37365156e-05 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 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.017785561 -0.043448064 0.000021547 -0.008473083 0.014667948 -0.000006959 -0.005438464 -0.004448321 0.000002440 0.000392192 -0.009996290 0.000004455 0.011999570 0.010886159 -0.000005414 -0.009826589 -0.000255532 0.000000786 -0.000675437 0.025910127 -0.000013901 0.015970211 0.007894088 -0.000003653 0.005742338 -0.015501774 0.000008337 0.019176558 -0.000096108 0.000000741 -0.002087464 -0.000883231 -0.005248887 -0.002090340 -0.000879810 0.005248416 -0.010609179 0.012498361 -0.000006829 -0.019036480 0.002642334 -0.000001989 0.005440532 0.000842952 -0.009267933 0.005443345 0.000851480 0.009264755 0.010666803 0.000975474 0.000001983 0.000617398 -0.002141352 0.000002046 -0.000908887 -0.002154727 0.000001344 0.001895213 0.000313077 -0.000000799 -0.002567686 -0.000351007 -0.003392240 -0.002567544 -0.000347791 0.003392592 -0.003872504 -0.001355981 0.000000308 -0.001228964 0.003320897 -0.000001121 0.002479983 0.000309672 -0.003991769 0.002479796 0.000313351 0.003992139 0.004864243 0.000434067 -0.000000394 0.043448064 0.008482775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1091.47074026053 -1091.47080278213 -0.000062521600 -1091.47079048782 0.000012294316 -1091.47080943681 -0.000018948996 -1091.47080982520 -0.000000388392 -1091.47080989171 -0.000000066502 -1091.47080990208 -0.000000010376 -1091.47080990254 -0.000000000455 -1091.47080990272 -0.000000000183 -1091.47080990275 -0.000000000028 -1091.47080990 10 1.086903576399e+03 -4.820642687423e+03 1.511586268255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.717504 -14.006441 -9.987508 -9.961214 -9.956506 -9.943119 -9.931397 -9.923836 -9.923474 -9.923158 -9.921781 -9.917469 -9.911301 -9.911284 -9.910947 -9.910802 -9.910515 -9.196481 -7.022141 -7.008689 -7.008101 -0.881675 -0.810886 -0.787918 -0.776339 -0.725292 -0.710977 -0.685412 -0.678412 -0.672820 -0.596282 -0.588331 -0.549758 -0.548491 -0.533754 -0.487669 -0.486007 -0.470690 -0.446099 -0.423163 -0.411583 -0.409384 -0.399477 -0.396542 -0.382747 -0.382136 -0.376690 -0.374901 -0.334063 -0.325988 -0.325797 -0.324843 -0.317397 -0.308329 -0.301848 -0.281886 -0.263378 -0.242419 -0.230160 -0.228840 -0.219046 -0.214017 -0.096815 -0.063838 -0.044938 -0.041577 -0.028069 -0.025399 0.025247 0.088583 0.092438 0.102440 0.114399 0.114697 0.125285 0.127681 0.132652 0.138955 0.149833 0.150498 0.152543 0.161672 0.185450 0.198615 0.204523 0.207366 0.211881 0.221188 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217.744527 137.016839 22.045304 15.955241 15.954167 15.953637 15.952894 15.953024 15.954807 15.955241 15.955871 15.953701 15.954092 15.953602 15.956217 15.955451 15.956358 15.956431 21.398204 20.479279 20.497412 20.497642 1.789864 2.292712 1.609879 1.560466 2.168651 1.717731 1.688438 1.608926 1.689120 1.640156 1.596426 1.451007 1.580346 1.606921 1.463889 1.249571 1.278177 1.359269 1.289643 1.293433 1.423573 1.338471 1.540082 1.112939 1.532117 1.179150 1.547765 1.448106 1.492968 1.058687 1.382695 1.260153 1.533444 1.337809 2.370605 1.793206 1.220179 1.137400 1.211456 1.404150 1.936797 1.592459 1.497937 1.640087 1.388053 1.604297 2.565457 1.732191 1.292474 1.569538 1.238973 1.948410 1.171828 1.178765 1.140045 1.239941 1.147044 1.317464 1.379274 1.308859 1.255940 1.517764 1.815077 1.345068 0.823316 1.023722 1.106686 1.512207 1.481218 1.204819 1.244302 1.204858 1.387047 1.306703 1.668725 1.435310 1.304115 1.899130 1.332973 1.633764 2.141138 1.265538 1.806097 1.782380 1.714912 1.701045 1.635435 2.029819 1.400791 1.883323 2.064802 1.490649 1.860821 2.197810 1.872180 1.788106 1.828190 1.824858 2.088630 2.026085 2.040022 1.884735 2.292996 1.840052 1.550585 2.471105 1.668596 2.331157 2.801341 1.952193 2.309704 2.059387 2.170887 2.882174 3.130429 2.046976 2.561240 3.053284 2.055130 2.819235 2.478672 2.731785 2.431819 2.373689 2.312556 2.747666 2.343390 2.526075 2.619298 2.536609 2.934117 2.905628 2.978495 2.884214 2.946748 2.936553 2.963606 2.967851 2.924320 3.081654 2.715061 3.077991 2.758384 2.686698 2.923791 2.527031 3.264165 2.683436 2.924074 2.806133 2.786896 2.666894 3.140914 2.989258 3.190745 3.723657 16.517547 16.577607 16.512682 34.883938 57.410269 57.406482 57.406071 57.412023 57.406510 57.400085 57.410528 57.404479 57.401959 57.391220 57.395073 57.398467 57.391770 57.379274 57.382378 80.067795 561.974661 1.086903576399D+03 PT856S 2018-03-25T13:30:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl N C C C C C C C C C C C C C C C H H H H H H H H H H 0.006397 0.012524 0.431666 -0.058856 -0.107710 0.347976 -0.206838 -0.290201 -0.342629 -0.323121 -0.390798 -0.390798 -0.244780 -0.216312 -0.225451 -0.225453 -0.240445 0.274799 0.252249 0.270353 0.248201 0.248200 0.235877 0.237744 0.232147 0.232147 0.233111 0.00000 -9.94312 -9.93140 -9.92384 -9.92347 -9.92316 -9.92178 -9.91747 -9.91130 -9.91128 -9.91095 -9.91080 -9.91051 -9.19648 -7.02214 -7.00869 -7.00810 -0.88168 -0.81089 -0.78792 -0.77634 -0.72529 -0.71098 -0.68541 -0.67841 -0.67282 -0.59628 -0.58833 -0.54976 -0.54849 -0.53375 -0.48767 -0.48601 -0.47069 -0.44610 -0.42316 -0.41158 -0.40938 -0.39948 -0.39654 -0.38275 -0.38214 -0.37669 -0.37490 -0.33406 -0.32599 -0.32580 -0.32484 -0.31740 -0.30833 -0.30185 -0.28189 -0.26338 -0.24242 -0.23016 -0.22884 -0.21905 -0.21402 -0.09681 -0.06384 -0.04494 -0.04158 -0.02807 -0.02540 0.02525 0.08858 0.09244 0.10244 0.11440 0.11470 0.12528 0.12768 0.13265 0.13896 0.14983 0.15050 0.15254 0.16167 0.18545 0.19861 0.20452 0.20737 0.21188 0.22119 0.22944 0.24052 0.24767 0.26377 0.26509 0.27846 0.28150 0.28538 0.29452 0.30426 0.31305 0.31508 0.31624 0.32926 0.33390 0.34652 0.35113 0.35521 0.35694 0.36190 0.36489 0.36548 0.37066 0.38581 0.38682 0.39241 0.40210 0.40761 0.41249 0.41916 0.41937 0.42529 0.42854 0.45116 0.45909 0.46330 0.46616 0.48935 0.50478 0.50603 0.51482 0.54334 0.55657 0.57247 0.59607 0.60493 0.61174 0.61271 0.61788 0.62720 0.64446 0.65897 0.66944 0.68028 0.68338 0.70990 0.71139 0.72971 0.73552 0.76938 0.80412 0.81978 0.83673 0.90431 0.91029 0.91422 0.91827 0.94776 0.95637 0.97009 0.98517 1.01068 1.03332 1.06446 1.07521 1.11465 1.13098 1.14595 1.15770 1.16392 1.20471 1.21121 1.24565 1.29837 1.31142 1.34619 1.44472 1.49010 1.49842 5.86685 5.89873 5.91840 8.83683 22.24694 22.38449 22.46908 22.52917 22.54865 22.55956 22.58584 22.60755 22.65230 22.66341 22.66489 22.67280 22.73013 22.76255 22.77525 31.55202 217.74453 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71750 -14.00644 -9.98751 -9.96121 -9.95651 -9.94312 -9.93140 -9.92384 -9.92347 -9.92316 -9.92178 -9.91747 -9.91130 -9.91128 -9.91095 -9.91080 -9.91051 -9.19648 -7.02214 -7.00869 -7.00810 -0.88168 -0.81089 -0.78792 -0.77634 -0.72529 -0.71098 -0.68541 -0.67841 -0.67282 -0.59628 -0.58833 -0.54976 -0.54849 -0.53375 -0.48767 -0.48601 -0.47069 -0.44610 -0.42316 -0.41158 -0.40938 -0.39948 -0.39654 -0.38275 -0.38214 -0.37669 -0.37490 -0.33406 -0.32599 -0.32580 -0.32484 -0.31740 -0.30833 -0.30185 -0.28189 -0.26338 -0.24242 -0.23016 -0.22884 -0.21905 -0.21402 -0.09681 -0.06384 -0.04494 -0.04158 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 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0.75393 0.55062 0.91895 0.75905 0.92828 0.06757 0.24258 0.16984 1.17442 0.81413 0.75576 0.54073 0.94519 0.91101 0.74629 0.15456 -0.04311 0.24105 1.17442 0.81413 0.75700 0.53837 0.92755 0.92952 0.74426 0.02517 0.06719 0.24375 1.17442 0.81415 0.75589 0.52038 0.91575 0.75349 0.93302 0.02131 0.24163 0.09168 1.17442 0.81415 0.75589 0.52038 0.91575 0.75349 0.93301 0.02132 0.24165 0.09166 1.17443 0.81417 0.75578 0.53423 0.93739 0.75392 0.90946 0.14161 0.24473 -0.02961 0.50874 0.21652 0.51165 0.23367 0.51124 0.21999 0.51491 0.24259 0.51491 0.24259 0.51511 0.25117 0.51490 0.24931 0.51582 0.25568 0.51582 0.25568 0.51573 0.25429 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 Cl N C C C C C C C C C C C C C C C H H H H H H H H H H -0.044485 0.005561 0.454141 -0.047317 -0.108073 0.335295 -0.179443 -0.284169 -0.355108 -0.316675 -0.379242 -0.379249 -0.240028 -0.221361 -0.221708 -0.221714 -0.236100 0.274745 0.254677 0.268775 0.242497 0.242493 0.233721 0.235781 0.228503 0.228503 0.229980 0.00000 -1.47407190e-01 3.03187552e-02 -5.13931622e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3747 0.0771 -0.0001 0.3825 -84.1756 -107.5349 -102.2702 -5.1682 0.0037 -0.0002 13.8180 -9.5413 -4.2767 -5.1682 0.0037 -0.0002 31.5835 80.2802 -0.0754 -9.9059 44.9061 -0.0373 43.2158 21.5228 -0.0378 0.0203 -4667.3654 -1469.4571 -339.2568 -134.1005 0.0576 -206.6416 0.3362 0.0139 0.4276 -1160.8946 -947.1325 -333.8728 0.1011 0.0630 -28.8612 0 -1091.4708099 5.986E-9 1.822E-4 10.2733425,-7.0937291,-3.1796134,-3.8424358,0.0027339,-0.0001199 C01 [X(C15H10Cl1N1)] -0.1474072 0.0303188 -0.0000514 @ -0.000043161 -0.000042312 0.000000008 -0.000161625 -0.000490165 -0.000002052 -0.000041817 -0.000572187 0.000000370 0.000148942 0.000505711 -0.000000055 0.000305379 0.000167988 -0.000000272 0.000112635 0.000119453 -0.000000191 0.000286420 0.000668651 -0.000000366 -0.000339095 -0.000572871 0.000002891 -0.000214971 0.000329963 -0.000000152 -0.000134358 0.000151826 -0.000000212 -0.000123346 -0.000052878 -0.000082374 -0.000123003 -0.000057402 0.000081879 0.000023342 -0.000450021 0.000000198 0.000435483 0.000073777 0.000000101 0.000011835 0.000024510 0.000042595 0.000012011 0.000024573 -0.000042487 -0.000041206 0.000004790 0.000000055 -0.000053966 0.000070199 -0.000000375 0.000001262 -0.000023047 -0.000000026 -0.000095853 0.000019418 0.000000094 0.000041870 0.000037275 0.000052307 0.000041985 0.000037031 -0.000051913 0.000042818 0.000052129 0.000000002 -0.000037058 -0.000022580 -0.000000037 -0.000003576 0.000008327 0.000026895 -0.000003588 0.000008515 -0.000026912 -0.000047358 -0.000020671 0.000000030 229.6201999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,6,3,7,5,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s1s3;s4s7;s3;s5;s6;s6;s9;s10s13;s11;s12;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000278376 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H10ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.6201999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,6,3,7,5,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s1s3;s4s7;s3;s5;s6;s6;s9;s10s13;s11;s12;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15646.inp" -scrdir="/scratch/" chk=000278376-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278376 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000636 0.000180 0.009194 0.002950 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.946744e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1130.6820140275 198 460 198 62 62 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 27 27 27 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 0 229.6201999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,6,3,7,5,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s1s3;s4s7;s3;s5;s6;s6;s9;s10s13;s11;s12;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.664535 0.000000 2.824948 2.505083 0.000000 4.117926 1.349245 2.827942 0.000000 4.145940 1.389607 1.455199 2.349844 0.000000 5.303875 2.451313 4.331114 1.503252 3.726670 0.000000 1.825210 2.839780 1.431939 2.434569 2.441701 3.801431 0.000000 2.775344 2.449788 2.460901 1.440457 2.785779 2.534018 1.389465 0.000000 3.187845 3.785769 1.430209 4.255243 2.491765 5.758394 2.539523 3.797526 0.000000 5.308803 2.416303 2.483856 3.645797 1.431399 4.866544 3.755879 4.217125 2.846373 0.000000 6.040690 3.333299 5.193310 2.534161 4.580432 1.417373 4.644920 3.399320 6.589147 5.635827 0.000000 6.040313 3.333609 5.193323 2.534165 4.580664 1.417373 4.644708 3.399016 6.589178 5.636208 2.446150 0.000000 4.584034 4.238414 2.451724 5.050495 2.849888 6.514107 3.794987 4.910513 1.397210 2.452834 7.321625 7.321798 0.000000 5.485075 3.702470 2.845076 4.806622 2.457907 6.139239 4.273743 5.081379 2.456008 1.396845 6.911540 6.911865 1.430768 0.000000 7.284479 4.607316 6.575200 3.833115 5.918159 2.455722 5.975035 4.664068 7.982246 6.909790 1.413394 2.824851 8.700668 8.227882 0.000000 7.284169 4.607540 6.575212 3.833119 5.918339 2.455723 5.974872 4.663848 7.982272 6.910100 2.824852 1.413395 8.700815 8.228154 2.445517 0.000000 7.835775 5.131191 7.170822 4.343216 6.488485 2.840022 6.543007 5.185498 8.598415 7.469862 2.450770 2.450769 9.317959 8.816753 1.414129 1.414128 0.000000 2.917877 3.420260 3.459502 2.197310 3.877217 2.731196 2.171249 1.092373 4.704884 5.308304 3.429297 3.428763 5.904987 6.158363 4.507811 4.507408 4.962903 0.000000 2.743215 4.678935 2.182486 4.923801 3.480234 6.409217 2.792515 4.172815 1.094510 3.940879 7.222795 7.222719 2.170749 3.453100 8.609223 8.609160 9.228336 4.908071 0.000000 6.263896 2.592632 3.461132 3.938039 2.162341 4.901396 4.602911 4.809929 3.940105 1.094109 5.587938 5.588454 3.459642 2.185099 6.743034 6.743461 7.256072 5.872994 5.034552 0.000000 5.864737 3.384933 4.994977 2.739624 4.449879 2.177903 4.517198 3.451242 6.310819 5.459823 1.095949 3.438694 7.021205 6.654505 2.179850 3.920780 3.443820 3.573162 6.924763 5.471101 0.000000 5.864048 3.385473 4.995001 2.739630 4.450303 2.177904 4.516811 3.450710 6.310875 5.460520 3.438695 1.095950 7.021525 6.655103 3.920780 2.179851 3.443819 3.572253 6.924621 5.472036 4.342953 0.000000 5.189439 5.333393 3.444862 6.127251 3.945177 7.599796 4.694905 5.898513 2.162219 3.438651 8.396245 8.396407 1.095367 2.189784 9.781874 9.782014 10.409724 6.849445 2.501272 4.361958 8.061359 8.061658 0.000000 6.547171 4.578960 3.940277 5.772124 3.450845 7.029978 5.368961 6.147229 3.441158 2.163980 7.761400 7.761796 2.190066 1.095289 9.034395 9.034734 9.611975 7.230516 4.350230 2.527480 7.494804 7.495531 2.513355 0.000000 7.984659 5.423031 7.334014 4.708670 6.687154 3.445891 6.740960 5.475547 8.707672 7.627382 2.176063 3.920607 9.407048 8.924568 1.095767 3.440039 2.180379 5.284295 9.320232 7.431391 2.506451 5.016528 10.472141 9.701711 0.000000 7.984155 5.423367 7.334030 4.708673 6.687435 3.445891 6.740702 5.475214 8.707712 7.627878 3.920609 2.176063 9.407286 8.925012 3.440040 1.095767 2.180379 5.283684 9.320127 7.432076 5.016529 2.506451 10.472370 9.702270 4.348023 0.000000 8.863304 6.203156 8.266607 5.439048 7.569396 3.935855 7.620424 6.253331 9.694248 8.514476 3.444082 3.444081 10.404896 9.873803 2.181168 2.181168 1.095834 5.964548 10.319309 8.246157 4.349585 4.349586 11.497724 10.642949 2.513913 2.513915 0.000000 C15H10ClN 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 0 229.6201999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,8,6,3,7,5,4,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:27ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2s3;s4;s1s3;s4s7;s3;s5;s6;s6;s9;s10s13;s11;s12;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7804027 0.2405708 0.1968980 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= 8001 NPrTT= 40856 LenC2= 7092 LenP2D= 23471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.44D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1091.24347159065 -1091.26516815709 -0.021696566441 -1091.37088611701 -0.105717959919 -1091.05076871496 0.320117402045 -1091.44473848324 -0.393969768276 -1091.46784667246 -0.023108189221 -1091.47055084813 -0.002704175674 -1091.47077157982 -0.000220731684 -1091.47079260544 -0.000021025626 -1091.47079734326 -0.000004737816 -1091.47077642782 0.000020915439 -1091.47077682720 -0.000000399380 -1091.47077672685 0.000000100349 -1091.47077690862 -0.000000181766 -1091.47077691421 -0.000000005596 -1091.47077691485 -0.000000000635 -1091.47077691494 -0.000000000094 -1091.47077691492 0.000000000020 -1091.47077691495 -0.000000000029 -1091.47077691 19 1.086903549746e+03 -4.820642363534e+03 1.511586022846e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022950. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.00D-14 1.19D-09 XBig12= 6.08D+02 1.33D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.00D-14 1.19D-09 XBig12= 1.27D+02 1.94D+00. 81 vectors produced by pass 2 Test12= 1.00D-14 1.19D-09 XBig12= 6.77D-01 1.37D-01. 81 vectors produced by pass 3 Test12= 1.00D-14 1.19D-09 XBig12= 4.78D-04 2.07D-03. 71 vectors produced by pass 4 Test12= 1.00D-14 1.19D-09 XBig12= 1.60D-07 4.15D-05. 13 vectors produced by pass 5 Test12= 1.00D-14 1.19D-09 XBig12= 1.89D-11 3.91D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.19D-09 XBig12= 3.47D-15 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 410 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.004 -12.867 163.711 0.001 0.009 108.455 495.557 -19.281 345.149 -0.001 0.026 208.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1562.600S 2018-03-25T13:36:49.000+02:00 -100.71752 -14.00644 -9.98751 -9.96122 -9.95651 -9.94312 -9.93140 -9.92384 -9.92348 -9.92316 -9.92178 -9.91747 -9.91130 -9.91128 -9.91094 -9.91080 -9.91051 -9.19650 -7.02216 -7.00871 -7.00812 -0.88167 -0.81089 -0.78792 -0.77634 -0.72529 -0.71098 -0.68542 -0.67841 -0.67282 -0.59628 -0.58833 -0.54976 -0.54849 -0.53375 -0.48767 -0.48601 -0.47069 -0.44610 -0.42316 -0.41158 -0.40938 -0.39948 -0.39654 -0.38275 -0.38214 -0.37669 -0.37490 -0.33406 -0.32599 -0.32579 -0.32484 -0.31740 -0.30833 -0.30185 -0.28189 -0.26338 -0.24242 -0.23016 -0.22884 -0.21905 -0.21402 -0.09682 -0.06384 -0.04494 -0.04158 -0.02807 -0.02540 0.02524 0.08859 0.09244 0.10244 0.11440 0.11470 0.12528 0.12768 0.13265 0.13895 0.14983 0.15049 0.15254 0.16167 0.18543 0.19861 0.20451 0.20738 0.21188 0.22118 0.22944 0.24052 0.24768 0.26377 0.26509 0.27851 0.28150 0.28538 0.29452 0.30426 0.31306 0.31509 0.31624 0.32925 0.33390 0.34652 0.35113 0.35522 0.35694 0.36189 0.36489 0.36549 0.37065 0.38581 0.38681 0.39241 0.40208 0.40759 0.41250 0.41916 0.41937 0.42529 0.42852 0.45118 0.45908 0.46331 0.46615 0.48935 0.50479 0.50604 0.51481 0.54333 0.55657 0.57245 0.59605 0.60493 0.61174 0.61270 0.61787 0.62716 0.64446 0.65900 0.66941 0.68023 0.68339 0.70991 0.71139 0.72969 0.73553 0.76935 0.80410 0.81978 0.83671 0.90431 0.91028 0.91421 0.91827 0.94777 0.95638 0.97012 0.98518 1.01071 1.03329 1.06450 1.07521 1.11466 1.13097 1.14592 1.15769 1.16393 1.20471 1.21128 1.24568 1.29838 1.31142 1.34617 1.44471 1.49011 1.49840 5.86683 5.89872 5.91838 8.83680 22.24694 22.38449 22.46908 22.52917 22.54866 22.55956 22.58584 22.60755 22.65229 22.66342 22.66490 22.67279 22.73013 22.76255 22.77526 31.55202 217.74451 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 Cl N C C C C C C C C C C C C C C C H H H H H H H H H H -0.044499 0.005645 0.454291 -0.047522 -0.108075 0.335372 -0.179478 -0.284172 -0.355124 -0.316731 -0.379231 -0.379238 -0.240013 -0.221362 -0.221719 -0.221725 -0.236115 0.274740 0.254684 0.268784 0.242495 0.242491 0.233719 0.235780 0.228507 0.228507 0.229990 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N C C C C C C C C C C C C C C C -0.044499 0.005645 0.454291 -0.047522 -0.108075 0.335372 -0.179478 -0.009432 -0.100440 -0.047947 -0.136736 -0.136747 -0.006295 0.014419 0.006788 0.006782 -0.006126 0.00000 1.44767033e-01 -4.13220361e-02 -2.70119593e-05 2.69003750e+02 -1.28673932e+01 1.63710561e+02 5.03902323e-04 9.13341213e-03 1.08455190e+02 -56.3622 -7.0884 -6.5384 0.0011 0.0017 0.0019 7.9189 52.8526 63.6304 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -56.3574 52.8473 63.6274 109.3438 167.4013 186.1957 207.5382 241.7735 259.2085 345.4676 367.9472 394.2328 420.1710 437.5783 512.9417 533.6799 556.1971 567.5422 587.1661 613.3635 644.9898 702.2342 702.5114 712.1726 765.8161 777.4295 787.8578 809.7715 851.0939 853.3740 883.4399 885.2353 923.2533 945.7309 971.9246 973.8926 988.3907 995.9717 999.4325 1018.4414 1023.8622 1064.1926 1078.3062 1125.9042 1162.7713 1172.9056 1186.5000 1188.0278 1244.8766 1277.7438 1283.3000 1311.9302 1347.7829 1370.6039 1372.6569 1395.5475 1427.9475 1449.1903 1476.2462 1491.1214 1539.1897 1579.7703 1585.8513 1613.3475 1622.1988 3123.7430 3129.9034 3135.4721 3140.9991 3149.1363 3150.7496 3164.1427 3165.1418 3174.7141 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