Gaussian 09 GINC-KIMIK2069 CBGUSER 000223653 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 197.58009999999996 0 1 AuxInfo=1/0/N:9,10,7,6,13,14,11,12,8,5,1,3,4,2/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,12.1,13.1/rA:20ClNN1N1C3C3C3C3C3C3C3C3C2C2HHHHHH/rB:;;;s2;s5;s5;s1s6;s7;s8s9;s2;s11;s3s12;s4s12;s6;s7;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2555.inp" -scrdir="/scratch/" chk=000223653.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 000223653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 8 5 11 17 13 14 6 7 8 15 9 16 10 10 18 19 12 20 13 14 1.723 1.43 1.3815 1.0247 1.1568 1.1573 1.4055 1.4109 1.3961 1.0896 1.3952 1.0892 1.3955 1.3996 1.0925 1.0899 1.3736 1.1064 1.4249 1.4233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 2 2 6 5 5 8 5 5 9 1 1 6 7 7 10 8 8 9 2 2 12 11 11 13 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 17 17 6 7 7 8 15 15 9 16 16 6 10 10 10 18 18 9 19 19 12 20 20 13 14 14 123.9261 117.0034 119.0705 121.872 117.4427 120.6852 117.9902 121.8657 120.1441 119.4507 120.8746 119.6747 118.4505 119.0108 122.5387 120.8652 119.5711 119.5637 118.47 120.7677 120.7623 123.0828 117.2186 119.6986 119.9401 123.4817 116.5782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 3 4 3 4 13 14 13 14 12 12 12 12 1 7 1 7 -1 -1 -2 -2 179.8165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2411 180.003 180.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 11 11 17 17 5 5 17 17 2 2 7 7 2 2 6 6 5 5 15 15 5 5 16 16 1 1 6 6 7 7 18 18 2 2 20 20 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 6 7 6 7 12 20 12 20 8 15 8 15 9 16 9 16 1 10 1 10 10 18 10 18 9 19 9 19 8 19 8 19 13 14 13 14 0.0428 -179.9597 -179.9647 0.0329 179.9976 -0.0027 0.0052 -179.9951 179.9985 0.0 0.0011 -179.9975 -179.998 0.0027 -0.0004 -179.9997 179.9994 -0.001 -0.002 179.9976 -0.0005 180.0 179.9989 -0.0006 179.9998 -0.0002 0.0001 -179.9998 0.0006 -179.9995 -179.9999 0.0001 179.9995 -0.001 -0.0002 179.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 97 120 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 20 20 20 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= 5050 NPrTT= 25962 LenC2= 4476 LenP2D= 15237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.67D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01295 0.01619 0.01760 0.01780 0.01780 0.01936 0.01994 0.02048 0.02075 0.02107 0.02116 0.02128 0.02135 0.02144 0.02190 0.02438 0.02438 0.06630 0.07669 0.14609 0.15822 0.16000 0.16000 0.16001 0.16162 0.16378 0.21749 0.22062 0.22251 0.23603 0.24596 0.24991 0.25144 0.28575 0.29688 0.33372 0.34533 0.34807 0.34905 0.35142 0.41089 0.41585 0.41642 0.42079 0.43077 0.43499 0.45684 0.46153 0.46533 0.47082 0.49861 0.51363 1.08888 1.29787 RFO step: Lambda=-1.17158437D-08. 1 2 0.00024616 0.00000016 0.00000016 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.43819 2.68832 2.58232 1.94108 2.26313 2.26564 2.68099 2.68280 2.65618 2.06450 2.66197 2.07179 2.66143 2.67181 2.06815 2.06494 2.63922 2.06301 2.70440 2.70890 2.22755 2.01811 2.03752 2.13429 2.05493 2.09396 2.06604 2.13700 2.08014 2.09392 2.09497 2.09429 2.06117 2.07706 2.14495 2.11132 2.08752 2.08435 2.05617 2.10894 2.11808 2.16009 2.05102 2.07207 2.10555 2.08876 2.08888 3.13979 3.08063 3.14157 3.14133 0.00044 -3.14118 -3.14119 0.00038 -3.14153 0.00010 0.00009 -3.14146 -3.14158 0.00007 0.00004 -3.14150 -3.14159 0.00003 -0.00002 -3.14159 3.14158 -0.00003 -0.00006 3.14151 -0.00001 -3.14159 3.14156 -0.00002 3.14157 -0.00001 0.00000 -3.14158 0.00002 -3.14158 -3.14159 0.00000 -3.14154 0.00003 0.00001 3.14158 0.00002 0.00001 0.00002 -0.00001 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -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 0.00000 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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00004 -0.00007 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 0.00000 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 0.00009 0.00002 0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00005 0.00000 -0.00005 -0.00001 0.00006 0.00003 -0.00004 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00009 0.00006 -0.00010 0.00003 0.00007 0.00005 -0.00011 0.00010 0.00126 -0.00004 -0.00005 -0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00008 0.00002 0.00003 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00003 0.00004 0.00004 -0.00003 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00006 0.00004 -0.00008 0.00003 0.00005 0.00000 -0.00018 0.00010 0.00127 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 3.43827 2.68834 2.58235 1.94107 2.26315 2.26566 2.68097 2.68280 2.65619 2.06451 2.66198 2.07180 2.66143 2.67180 2.06815 2.06495 2.63921 2.06301 2.70443 2.70889 2.22754 2.01809 2.03756 2.13433 2.05490 2.09396 2.06604 2.13703 2.08011 2.09394 2.09497 2.09427 2.06117 2.07707 2.14495 2.11130 2.08752 2.08437 2.05618 2.10893 2.11808 2.16011 2.05096 2.07212 2.10547 2.08879 2.08893 3.13979 3.08046 3.14167 3.14261 0.00039 -3.14122 -3.14122 0.00035 -3.14153 0.00010 0.00009 -3.14147 -3.14158 0.00007 0.00004 -3.14150 -3.14159 0.00003 -0.00002 -3.14159 3.14158 -0.00003 -0.00006 3.14151 -0.00001 -3.14159 3.14156 -0.00002 3.14157 -0.00001 0.00000 -3.14158 0.00002 -3.14158 -3.14159 0.00000 -3.14158 0.00001 -0.00002 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.001900 0.000246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.291344e-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 1 2 2 2 3 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 8 5 11 17 13 14 6 7 8 15 9 16 10 10 18 19 12 20 13 14 1.8194 1.4226 1.3665 1.0272 1.1976 1.1989 1.4187 1.4197 1.4056 1.0925 1.4087 1.0963 1.4084 1.4139 1.0944 1.0927 1.3966 1.0917 1.4311 1.4335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 5 5 11 2 2 6 5 5 8 5 5 9 1 1 6 7 7 10 8 8 9 2 2 12 11 11 13 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 17 17 6 7 7 8 15 15 9 16 16 6 10 10 10 18 18 9 19 19 12 20 20 13 14 14 127.6292 115.6294 116.7414 122.2859 117.7388 119.9753 118.3755 122.4413 119.1832 119.973 120.033 119.994 118.0962 119.0069 122.8968 120.9696 119.606 119.4244 117.8096 120.8335 121.3568 123.7643 117.5147 118.721 120.6389 119.6772 119.6839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 3 4 3 13 14 13 12 12 12 1 7 1 -1 -1 -2 179.8965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.5074 179.9987 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 11 11 17 17 5 5 17 17 2 2 7 7 2 2 6 6 5 5 15 15 5 5 16 16 1 1 6 6 7 7 18 18 2 2 20 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 6 7 6 7 12 20 12 20 8 15 8 15 9 16 9 16 1 10 1 10 10 18 10 18 9 19 9 19 8 19 8 19 13 14 13 0.025 -179.9763 -179.9768 0.0219 -179.9966 0.0057 0.0051 -179.9925 -179.9991 0.0042 0.0022 -179.9945 -179.9997 0.0016 -0.001 -179.9997 179.9995 -0.0018 -0.0037 179.995 -0.0008 -179.9999 179.9979 -0.0012 179.9988 -0.0008 0.0001 -179.9994 0.0012 -179.9993 -179.9997 -0.0001 -179.9972 0.0019 0.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 197.58009999999996 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74382 1.22404 0.97446 1.00974 1.08900 0.92744 1.79993 1.78667 1.80228 0.22704 0.22799 0.22752 0.89330 0.72594 0.91571 0.86845 0.59395 0.95823 1.15909 0.83119 0.82132 0.74726 0.96938 0.99289 1.16248 0.13424 0.16434 0.45150 1.16036 0.82965 0.94858 0.74050 0.90464 0.98213 0.85268 0.17336 0.16783 0.21907 1.16037 0.82964 0.94836 0.74766 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-93.1003 -90.0089 4.1851 -0.0050 -0.0058 -13.0438 4.9762 8.0676 4.1851 -0.0050 -0.0058 -81.5763 -60.6174 -0.0106 -35.7024 -55.5580 0.0093 38.1479 -12.5369 0.0048 -0.0038 -5103.5542 -1292.2707 -94.8083 189.3106 -0.2019 203.5600 0.0555 -0.0777 0.1197 -1251.1909 -833.9045 -231.7597 -0.0489 -0.0624 53.7779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.58009999999996 AuxInfo=1/0/N:9,10,7,6,13,14,11,12,8,5,1,3,4,2/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,12.1,13.1/rA:20ClNN1N1C3C3C3C3C3C3C3C3C2C2HHHHHH/rB:;;;s2;s5;s5;s1s6;s7;s8s9;s2;s11;s3s12;s4s12;s6;s7;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.261053 0.000000 8.277745 4.874359 0.000000 8.840567 3.595851 4.585236 0.000000 4.094544 1.422596 6.029357 4.935960 0.000000 2.773936 2.488497 6.211519 6.077066 1.418717 0.000000 4.615420 2.432962 7.286186 5.392854 1.419678 2.457817 0.000000 1.819410 3.748811 7.580779 7.334627 2.425667 1.405590 2.796040 0.000000 4.096275 3.729163 8.478260 6.798948 2.449081 2.832273 1.408654 2.416705 0.000000 2.789059 4.267146 8.629559 7.680393 2.845517 2.471745 2.456223 1.408369 1.413859 0.000000 5.604049 1.366507 3.549279 3.511972 2.502982 3.016989 3.739356 4.417083 4.943455 5.241275 0.000000 6.974782 2.437062 2.628701 2.631198 3.781727 4.413215 4.860479 5.811619 6.163737 6.588274 1.396617 0.000000 7.600559 3.732284 1.197596 3.589001 4.959700 5.307853 6.160889 6.706077 7.398354 7.655996 2.456785 1.431106 0.000000 7.964898 2.867919 3.564054 1.198923 4.285212 5.251623 5.026701 6.586440 6.422659 7.119274 2.447017 1.433488 2.476850 0.000000 2.870001 2.778845 5.514695 6.177686 2.206617 1.092486 3.463575 2.160260 3.924130 3.445483 2.777583 4.120118 4.752449 5.200572 0.000000 5.711767 2.648732 7.462845 4.867645 2.185286 3.451327 1.096346 3.892382 2.174943 3.446565 4.013860 4.893722 6.286526 4.740091 4.376552 0.000000 6.138072 1.027175 5.230504 2.903801 2.083985 3.377385 2.549179 4.509573 3.954079 4.776592 2.045877 2.616287 4.037289 2.487122 3.788335 2.314613 0.000000 4.960597 4.600724 9.434687 7.353257 3.438951 3.926687 2.169174 3.411748 1.094418 2.171887 5.885662 7.029525 8.322645 7.126912 5.018522 2.497407 4.641305 0.000000 2.924512 5.359865 9.660536 8.754010 3.938172 3.457018 3.451582 2.180621 2.191100 1.092721 6.315791 7.672072 8.713405 8.210474 4.336033 4.355568 5.851556 2.520213 0.000000 4.955765 2.106540 3.510752 4.553647 2.743989 2.700956 4.138870 4.075103 5.138305 5.136252 1.091698 2.146556 2.664674 3.431398 2.092549 4.651076 2.999717 6.170015 6.153598 0.000000 1.0949976 0.2646700 0.2131499 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= 155 155 155 155 155 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5050 NPrTT= 25962 LenC2= 4462 LenP2D= 15152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.35D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1007.89517604497 -1007.82750920029 0.067666844685 -1008.01690732805 -0.189398127763 -1008.05549146062 -0.038584132564 -1008.10107267701 -0.045581216392 -1008.10366601449 -0.002593337482 -1008.10408291615 -0.000416901660 -1008.10411562267 -0.000032706518 -1008.10412206384 -0.000006441176 -1008.10416144889 -0.000039385047 -1008.10416135627 0.000000092622 -1008.10416148076 -0.000000124494 -1008.10416163271 -0.000000151951 -1008.10416165962 -0.000000026907 -1008.10416166171 -0.000000002093 -1008.10416166195 -0.000000000234 -1008.10416166194 0.000000000004 -1008.10416166197 -0.000000000025 -1008.10416166 18 1.004726609784e+03 -3.974516056156e+03 1.157738056048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.54798185e+00 -8.49146981e-01 3.02203193e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.019076480 0.040930818 -0.000017732 -0.003268805 0.017620750 0.000007456 0.055302127 0.071297319 0.000014173 0.037674490 -0.082882543 -0.000016166 0.014849134 -0.009239863 -0.000002287 0.004778157 -0.000062535 0.000001689 0.003739419 -0.002343405 -0.000002250 0.011972659 -0.020432227 0.000010495 -0.006337892 -0.008915083 0.000003909 -0.009554457 -0.003697718 0.000003123 -0.020043800 -0.007981760 -0.000006101 0.014601714 0.006254793 -0.000000787 -0.050529855 -0.062638354 -0.000010080 -0.038704183 0.072648472 0.000013432 -0.001893937 0.002449708 -0.000004790 0.003237405 -0.003502002 0.000002072 0.001176287 0.000727603 0.000002306 -0.000961157 -0.001064152 0.000000827 -0.002141500 0.000975000 -0.000000343 0.005180675 -0.010144822 0.000001054 0.082882543 0.023828058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1008.11774486347 -1008.11779668120 -0.000051817737 -1008.11779489135 0.000001789856 -1008.11779735996 -0.000002468607 -1008.11779810974 -0.000000749785 -1008.11779815939 -0.000000049646 -1008.11779816132 -0.000000001937 -1008.11779816160 -0.000000000276 -1008.11779816161 -0.000000000014 -1008.11779816162 -0.000000000002 -1008.11779816 10 1.004021729346e+03 -3.952511144905e+03 1.147126234770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.726643 -14.099644 -14.041220 -14.028620 -10.013538 -10.004238 -9.999669 -9.992370 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0.617550 0.641193 0.670549 0.676623 0.703997 0.750217 0.804216 0.813794 0.826001 0.835914 0.858436 0.866406 0.894365 0.923421 0.954078 0.989847 1.003840 1.035936 1.059477 1.079733 1.119505 1.163393 1.172351 1.221819 1.292797 1.323224 1.337160 1.417338 1.476825 5.851883 5.885350 5.888258 8.798338 22.219670 22.305308 22.486510 22.514967 22.578330 22.598175 22.607788 22.642380 22.658400 22.732778 31.448147 31.460062 31.474005 217.701575 137.016861 22.044764 22.048147 22.048220 15.955392 15.957035 15.956257 15.955945 15.947933 15.948513 15.953771 15.955847 15.954868 15.954910 21.398127 20.478937 20.497644 20.497742 1.905455 2.159818 2.221210 1.884210 2.165415 1.918327 1.694239 1.986274 1.675653 1.481393 1.558746 1.584818 1.610211 1.443427 1.465172 1.408876 1.420966 1.486741 1.162561 1.577827 1.088304 1.482283 1.602624 1.380140 1.627075 1.848444 1.437473 1.825104 1.662860 1.680501 2.403159 1.272038 1.724721 1.593886 1.571006 1.511958 1.848300 1.669776 2.629988 1.881869 1.986241 1.259700 1.792325 1.702917 1.423369 1.966193 1.554058 1.278265 1.494319 1.438622 1.764668 1.734078 1.439284 1.239925 1.629653 1.352708 1.304348 1.280847 1.322990 1.240243 1.494458 1.289743 1.880277 1.279290 1.410960 1.705262 1.344077 1.854776 1.659292 1.378087 1.610722 2.253501 1.498660 1.775268 2.301172 2.234570 1.644116 1.476726 2.056583 2.095107 2.117488 1.471607 1.955358 1.987860 1.621979 2.195491 2.577649 2.065367 2.170745 2.131944 2.999399 2.133010 2.165117 1.921663 2.005693 2.055868 2.804185 3.172578 1.920617 2.756368 2.988127 3.163462 3.465186 3.301133 2.951823 3.389388 3.010381 2.932746 2.940669 2.964366 3.011018 3.255649 3.097435 3.386211 2.870899 2.552750 3.142729 2.910237 3.065017 3.006893 3.788742 3.916887 3.247692 3.393284 16.518129 16.524005 16.570875 34.865835 57.410001 57.412037 57.405833 57.406112 57.404508 57.397127 57.409217 57.395818 57.391421 57.383542 80.070079 80.059742 80.059600 561.937643 1.004021729346D+03 PT921.600S Sun Dec 3 07:41:57 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N N N C C C C C C C C C C H H H H H H 0.004474 -0.433687 0.021198 0.021027 0.583268 -0.308100 -0.460975 -0.154158 -0.165592 -0.260966 -0.164702 0.242444 -0.254578 -0.275615 0.252187 0.243726 0.352115 0.241850 0.264858 0.251225 0.00000 -10.00424 -9.99967 -9.99237 -9.97653 -9.96637 -9.95462 -9.95127 -9.95030 -9.94651 -9.20564 -7.03153 -7.01763 -7.01721 -0.94131 -0.86355 -0.84864 -0.83926 -0.79696 -0.77098 -0.72166 -0.70658 -0.65171 -0.60924 -0.58799 -0.56041 -0.53273 -0.51486 -0.47953 -0.45558 -0.44317 -0.42299 -0.42271 -0.41872 -0.38356 -0.36950 -0.35634 -0.35574 -0.33294 -0.32879 -0.32040 -0.31416 -0.31270 -0.30880 -0.29200 -0.27343 -0.25399 -0.22167 -0.11750 -0.07936 -0.05852 -0.05794 -0.04016 -0.02018 -0.02008 0.01922 0.05966 0.05989 0.06447 0.08398 0.08875 0.10243 0.11887 0.12196 0.14808 0.16606 0.16884 0.18440 0.21049 0.21292 0.22657 0.24525 0.24805 0.25062 0.27521 0.27724 0.28772 0.29848 0.29988 0.31248 0.31563 0.32018 0.32728 0.33546 0.34532 0.35056 0.35945 0.36938 0.37758 0.37962 0.39065 0.39861 0.40367 0.41043 0.43169 0.43966 0.45328 0.47121 0.47786 0.48931 0.50642 0.52183 0.55347 0.57868 0.58359 0.59197 0.59957 0.60647 0.61136 0.61755 0.64119 0.67055 0.67662 0.70400 0.75022 0.80422 0.81379 0.82600 0.83591 0.85844 0.86641 0.89436 0.92342 0.95408 0.98985 1.00384 1.03594 1.05948 1.07973 1.11951 1.16339 1.17235 1.22182 1.29280 1.32322 1.33716 1.41734 1.47682 5.85188 5.88535 5.88826 8.79834 22.21967 22.30531 22.48651 22.51497 22.57833 22.59817 22.60779 22.64238 22.65840 22.73278 31.44815 31.46006 31.47400 217.70157 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72664 -14.09964 -14.04122 -14.02862 -10.01354 -10.00424 -9.99967 -9.99237 -9.97653 -9.96637 -9.95462 -9.95127 -9.95030 -9.94651 -9.20564 -7.03153 -7.01763 -7.01721 -0.94131 -0.86355 -0.84864 -0.83926 -0.79696 -0.77098 -0.72166 -0.70658 -0.65171 -0.60924 -0.58799 -0.56041 -0.53273 -0.51486 -0.47953 -0.45558 -0.44317 -0.42299 -0.42271 -0.41872 -0.38356 -0.36950 -0.35634 -0.35574 -0.33294 -0.32879 -0.32040 -0.31416 -0.31270 -0.30880 -0.29200 -0.27343 -0.25399 -0.22167 -0.11750 -0.07936 -0.05852 -0.05794 -0.04016 -0.02018 -0.02008 0.01922 0.05966 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0.00046 0.29988 -0.22882 -0.90397 0.00207 -1.05759 -0.82600 0.00021 -1.47316 -0.00299 0.26515 1.97613 0.00045 -0.78148 -0.28247 -0.00129 0.31110 0.52618 -0.10216 0.32600 -0.00018 -1.11955 0.62483 -0.38774 -0.00021 0.96904 1.21481 0.00139 0.36281 -0.07623 0.00069 1.01774 -0.72818 0.59954 1.18687 0.20556 -0.00477 2.66289 -0.00416 -0.08527 -0.00048 1.35862 0.62832 -0.07568 0.36165 -0.06043 0.27803 0.30501 0.04544 1.09724 -0.48633 -0.15874 0.48660 0.97099 -1.19651 -0.42428 1.49128 1.14897 -0.35004 0.07393 2.05224 -0.32091 -2.01188 0.68481 -1.41086 0.09699 3.53251 -0.00002 -0.05396 -0.02964 -0.01841 -0.05268 -0.08751 -0.04378 0.00196 -0.04598 0.05074 -0.11647 -0.03130 0.00900 0.00334 -0.09947 -0.01581 0.02880 -0.00391 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22401 0.97475 1.01011 1.09017 0.93067 1.79902 1.78591 1.80248 0.22748 0.22855 0.22780 0.87718 0.70972 0.91479 0.88099 0.63781 0.97558 1.15908 0.83118 0.82320 0.73740 0.97475 1.00222 1.15512 0.11717 0.16741 0.44343 1.16047 0.82960 0.95566 0.76803 0.89453 0.95081 0.85013 0.18413 0.18113 0.23482 1.16047 0.82960 0.95465 0.77425 0.80932 1.03753 0.84833 0.20291 0.16256 0.23607 1.17439 0.81414 0.76862 0.28078 0.80559 0.95343 0.81595 -0.10257 -0.26493 0.19890 1.17428 0.81410 0.74642 0.52011 0.90756 0.92628 0.81381 0.02132 0.14442 0.24002 1.17433 0.81415 0.74762 0.55748 0.92177 0.91601 0.79412 0.13671 0.12729 0.25334 1.17451 0.81392 0.75004 0.66692 0.91434 0.80020 0.81561 -0.03562 -0.05076 0.24659 1.17442 0.81415 0.75943 0.51519 0.91980 0.93622 0.74578 -0.01393 0.08707 0.23287 1.17437 0.81411 0.75299 0.53467 0.94988 0.89088 0.77906 0.15973 -0.02258 0.22835 1.17440 0.81407 0.76794 0.48340 0.90467 0.92122 0.75299 0.00763 0.16815 0.19197 1.17409 0.81432 0.73377 0.36938 0.89509 0.85118 0.94295 -0.13238 -0.14846 0.24564 1.17456 0.81374 0.78189 0.32629 0.86131 0.88009 0.79789 0.20644 0.17893 0.20861 1.17457 0.81365 0.78278 0.35545 0.80899 0.92830 0.79781 0.25072 0.14282 0.20922 0.51184 0.23006 0.51277 0.24680 0.48764 0.15831 0.51344 0.24396 0.50994 0.22353 0.51230 0.22292 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N N N C C C C C C C C C C H H H H H H -0.040846 -0.410964 -0.009308 -0.015669 0.555704 -0.308304 -0.442822 -0.095746 -0.170989 -0.261461 -0.186432 0.254403 -0.229735 -0.264321 0.258100 0.240432 0.354051 0.242596 0.266530 0.264784 0.00000 -2.50516166e+00 -8.45832042e-01 2.80069079e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3675 -2.1499 0.0007 6.7206 -111.8579 -94.3631 -90.6316 5.2462 -0.0045 -0.0033 -12.9070 4.5877 8.3193 5.2462 -0.0045 -0.0033 -75.0425 -56.2463 -0.0161 -34.5807 -66.7834 0.0045 39.1963 -12.8589 0.0015 0.0052 -5250.9754 -1350.1108 -96.1033 180.0121 -0.1685 232.3655 0.0884 -0.0645 0.1299 -1284.9488 -861.0102 -240.9603 0.0071 -0.0541 59.0327 0 -1008.1177982 4.801E-9 1.305E-5 -9.5960399,3.4108504,6.1851895,3.9003958,-0.0033692,-0.0024296 C01 [X(C10H6Cl1N3)] -2.5051617 -0.845832 0.0002801 @ -0.000007797 0.000025690 -0.000000019 0.000003983 -0.000024299 -0.000000269 0.000022917 0.000021188 0.000001002 0.000003001 -0.000031516 -0.000010954 -0.000012412 0.000016010 -0.000000092 0.000010281 -0.000015029 0.000000078 0.000006535 0.000009366 -0.000000288 0.000002759 -0.000008426 -0.000000014 -0.000016417 -0.000001658 0.000000098 0.000012366 -0.000002722 0.000000046 0.000034895 0.000022411 -0.000000740 -0.000015871 -0.000038454 -0.000008096 -0.000014724 -0.000012599 -0.000002569 -0.000005934 0.000027514 0.000020488 -0.000000826 0.000005262 0.000000295 -0.000002958 -0.000002551 -0.000000068 -0.000009581 0.000002899 0.000000400 -0.000000192 0.000004463 0.000000028 -0.000003647 0.000007324 -0.000000024 -0.000006377 -0.000004874 0.000000699 197.58009999999996 AuxInfo=1/0/N:9,10,7,6,13,14,11,12,8,5,1,3,4,2/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,12.1,13.1/rA:20ClNN1N1C3C3C3C3C3C3C3C3C2C2HHHHHH/rB:;;;s2;s5;s5;s1s6;s7;s8s9;s2;s11;s3s12;s4s12;s6;s7;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000223653 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H6ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.58009999999996 0 1 AuxInfo=1/0/N:9,10,7,6,13,14,11,12,8,5,1,3,4,2/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,12.1,13.1/rA:20ClNN1N1C3C3C3C3C3C3C3C3C2C2HHHHHH/rB:;;;s2;s5;s5;s1s6;s7;s8s9;s2;s11;s3s12;s4s12;s6;s7;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3046.inp" -scrdir="/scratch/" chk=000223653-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 000223653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000102 0.000034 0.001864 0.000637 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.437428e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 793.2453806243 160 372 160 52 52 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.58009999999996 AuxInfo=1/0/N:9,10,7,6,13,14,11,12,8,5,1,3,4,2/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,12.1,13.1/rA:20ClNN1N1C3C3C3C3C3C3C3C3C2C2HHHHHH/rB:;;;s2;s5;s5;s1s6;s7;s8s9;s2;s11;s3s12;s4s12;s6;s7;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.261053 0.000000 8.277745 4.874359 0.000000 8.840567 3.595851 4.585235 0.000000 4.094544 1.422596 6.029357 4.935960 0.000000 2.773936 2.488497 6.211518 6.077066 1.418717 0.000000 4.615421 2.432961 7.286186 5.392854 1.419678 2.457817 0.000000 1.819410 3.748811 7.580778 7.334627 2.425666 1.405590 2.796040 0.000000 4.096275 3.729163 8.478260 6.798948 2.449081 2.832274 1.408655 2.416705 0.000000 2.789059 4.267146 8.629559 7.680393 2.845517 2.471746 2.456224 1.408369 1.413859 0.000000 5.604049 1.366507 3.549278 3.511972 2.502983 3.016988 3.739356 4.417083 4.943455 5.241275 0.000000 6.974781 2.437062 2.628701 2.631198 3.781727 4.413215 4.860478 5.811619 6.163737 6.588274 1.396618 0.000000 7.600559 3.732284 1.197595 3.589001 4.959701 5.307853 6.160889 6.706077 7.398355 7.655997 2.456785 1.431107 0.000000 7.964897 2.867919 3.564054 1.198924 4.285212 5.251623 5.026700 6.586439 6.422659 7.119274 2.447017 1.433487 2.476851 0.000000 2.870001 2.778846 5.514694 6.177686 2.206617 1.092487 3.463575 2.160260 3.924130 3.445483 2.777583 4.120118 4.752449 5.200571 0.000000 5.711767 2.648732 7.462845 4.867645 2.185286 3.451328 1.096346 3.892382 2.174943 3.446565 4.013860 4.893721 6.286526 4.740091 4.376552 0.000000 6.138072 1.027175 5.230504 2.903801 2.083985 3.377384 2.549179 4.509573 3.954079 4.776592 2.045877 2.616287 4.037289 2.487121 3.788335 2.314613 0.000000 4.960597 4.600725 9.434687 7.353257 3.438951 3.926687 2.169174 3.411748 1.094418 2.171888 5.885662 7.029525 8.322646 7.126912 5.018522 2.497408 4.641305 0.000000 2.924512 5.359864 9.660536 8.754010 3.938171 3.457018 3.451582 2.180621 2.191099 1.092720 6.315791 7.672071 8.713405 8.210473 4.336033 4.355568 5.851555 2.520213 0.000000 4.955765 2.106540 3.510752 4.553647 2.743989 2.700956 4.138870 4.075103 5.138305 5.136252 1.091697 2.146555 2.664674 3.431397 2.092550 4.651076 2.999717 6.170016 6.153598 0.000000 C10H6ClN3 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 0 197.58009999999996 AuxInfo=1/0/N:9,10,7,6,13,14,11,12,8,5,1,3,4,2/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,12.1,13.1/rA:20ClNN1N1C3C3C3C3C3C3C3C3C2C2HHHHHH/rB:;;;s2;s5;s5;s1s6;s7;s8s9;s2;s11;s3s12;s4s12;s6;s7;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.0949976 0.2646700 0.2131499 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= 5050 NPrTT= 25962 LenC2= 4462 LenP2D= 15152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.35D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1007.92800353463 -1007.82941249171 0.098591042919 -1008.04094810009 -0.211535608375 -1008.05115080484 -0.010202704756 -1008.11240287622 -0.061252071379 -1008.11679160281 -0.004388726591 -1008.11765637547 -0.000864772652 -1008.11770241427 -0.000046038803 -1008.11771122541 -0.000008811142 -1008.11771310357 -0.000001878161 -1008.11780510205 -0.000091998475 -1008.11780481713 0.000000284915 -1008.11780517640 -0.000000359269 -1008.11780526242 -0.000000086022 -1008.11780529871 -0.000000036286 -1008.11780529973 -0.000000001018 -1008.11780529995 -0.000000000222 -1008.11780529997 -0.000000000021 -1008.11780529997 0.000000000005 -1008.11780530 19 1.004022027453e+03 -3.952512090551e+03 1.147126877175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 402653184 MDV= 319601975 LenX= 319601975 LenY= 319575934 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= 12880 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046384. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.91D-15 1.59D-09 XBig12= 8.61D+02 2.62D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.91D-15 1.59D-09 XBig12= 2.33D+02 4.28D+00. 60 vectors produced by pass 2 Test12= 8.91D-15 1.59D-09 XBig12= 2.71D+00 2.69D-01. 60 vectors produced by pass 3 Test12= 8.91D-15 1.59D-09 XBig12= 3.38D-03 8.44D-03. 55 vectors produced by pass 4 Test12= 8.91D-15 1.59D-09 XBig12= 1.13D-06 1.20D-04. 15 vectors produced by pass 5 Test12= 8.91D-15 1.59D-09 XBig12= 1.69D-10 1.53D-06. 2 vectors produced by pass 6 Test12= 8.91D-15 1.59D-09 XBig12= 1.67D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 312 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.839 12.612 160.749 0.004 0.001 50.718 490.245 30.614 353.432 0.009 0.002 71.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT700.400S Sun Dec 3 07:44:57 2017 -100.72661 -14.09964 -14.04121 -14.02861 -10.01353 -10.00424 -9.99966 -9.99236 -9.97653 -9.96636 -9.95461 -9.95127 -9.95029 -9.94650 -9.20561 -7.03151 -7.01760 -7.01718 -0.94131 -0.86355 -0.84864 -0.83925 -0.79695 -0.77097 -0.72166 -0.70657 -0.65171 -0.60924 -0.58798 -0.56041 -0.53272 -0.51486 -0.47953 -0.45557 -0.44316 -0.42298 -0.42270 -0.41871 -0.38356 -0.36950 -0.35633 -0.35574 -0.33294 -0.32878 -0.32040 -0.31415 -0.31269 -0.30879 -0.29200 -0.27343 -0.25399 -0.22167 -0.11749 -0.07935 -0.05852 -0.05793 -0.04015 -0.02017 -0.02007 0.01922 0.05967 0.05989 0.06448 0.08399 0.08879 0.10244 0.11888 0.12196 0.14808 0.16608 0.16885 0.18445 0.21051 0.21297 0.22658 0.24527 0.24806 0.25067 0.27523 0.27725 0.28773 0.29850 0.29991 0.31250 0.31563 0.32019 0.32729 0.33547 0.34532 0.35056 0.35947 0.36943 0.37757 0.37962 0.39065 0.39860 0.40369 0.41043 0.43169 0.43967 0.45330 0.47121 0.47785 0.48931 0.50643 0.52184 0.55350 0.57867 0.58359 0.59197 0.59955 0.60647 0.61134 0.61756 0.64120 0.67057 0.67665 0.70404 0.75027 0.80420 0.81381 0.82601 0.83592 0.85844 0.86642 0.89438 0.92343 0.95407 0.98989 1.00387 1.03598 1.05951 1.07975 1.11951 1.16344 1.17240 1.22184 1.29281 1.32324 1.33717 1.41734 1.47683 5.85183 5.88530 5.88826 8.79836 22.21968 22.30532 22.48651 22.51498 22.57834 22.59818 22.60779 22.64239 22.65841 22.73278 31.44815 31.46006 31.47401 217.70160 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 Cl N N N C C C C C C C C C C H H H H H H -0.040800 -0.411037 -0.009331 -0.015657 0.555770 -0.308054 -0.442976 -0.095805 -0.170962 -0.261524 -0.186378 0.254405 -0.229734 -0.264311 0.257996 0.240460 0.354055 0.242583 0.266543 0.264758 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 Cl N N N C C C C C C C C C C -0.040800 -0.056982 -0.009331 -0.015657 0.555770 -0.050058 -0.202516 -0.095805 0.071621 0.005019 0.078381 0.254405 -0.229734 -0.264311 0.00000 2.38672808e+00 1.13820038e+00 1.51942238e-04 2.54839129e+02 1.26116962e+01 1.60748749e+02 4.10541516e-03 5.42080131e-04 5.07180868e+01 -6.4561 -0.4240 0.0018 0.0020 0.0026 3.6736 10.1183 59.9145 63.3270 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0588 59.9094 63.3264 104.8892 151.3363 161.4026 179.5639 255.7142 276.4255 289.7488 312.1498 385.4349 421.3768 431.3477 462.0949 536.5500 559.7727 583.2142 593.1956 615.0523 676.2539 677.6761 730.8959 786.8776 801.2026 852.2726 888.8545 898.6976 923.5352 972.7611 979.0972 1075.1375 1096.9567 1180.4997 1187.3064 1226.8298 1288.6748 1333.4115 1343.8620 1376.8851 1421.5677 1469.2223 1485.0546 1587.9317 1610.7471 1642.5022 2154.8637 2175.9626 3133.4982 3161.0979 3175.3806 3186.3733 3193.0052 3472.3540 8.4605 11.0152 6.1317 13.7460 11.5402 6.4862 5.0875 4.0055 7.1727 3.0388 8.7892 10.4553 6.6553 2.9784 9.2764 6.2623 4.7160 11.4636 7.7216 5.7989 7.4920 2.0276 1.5025 1.3838 6.8648 1.6532 1.4199 5.0585 1.3269 1.3403 5.7516 2.1630 1.5927 1.4916 2.2451 2.5499 1.3427 1.8628 2.1808 5.0582 3.0317 2.1078 2.5669 6.3758 6.6461 3.3682 12.6031 12.6203 1.0897 1.0928 1.0929 1.0975 1.0925 1.0758 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