Gaussian 09 GINC-KIMIK2029 CBGUSER 000241132 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 175.13750319999997 0 1 AuxInfo=1/0/N:13,14,8,10,12,9,2,7,4,3,11,6,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23FCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s5;s6;s1s7;s9s11;s8;s10s13;s2;s2;s7;s9;s8;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21654.inp" -scrdir="/scratch/" chk=000241132.chk nprocshared=4 mem=7GB #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 000241132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 11 3 4 15 16 5 7 6 8 6 9 10 11 17 13 19 12 18 14 20 12 21 14 22 23 1.3348 1.5109 1.512 1.1071 1.107 1.4318 1.3847 1.4297 1.3845 1.4686 1.3887 1.3878 1.4061 1.0868 1.4071 1.0866 1.405 1.0888 1.4058 1.0869 1.3944 1.0886 1.3951 1.089 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 15 2 2 5 2 2 6 3 3 6 4 4 5 3 3 11 4 4 13 5 5 12 6 6 14 1 1 7 9 9 11 8 8 14 10 10 13 2 2 2 2 2 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 4 15 16 15 16 16 5 7 7 6 8 8 6 9 9 5 10 10 11 17 17 13 19 19 12 18 18 14 20 20 7 12 12 11 21 21 14 22 22 13 23 23 102.9611 111.8366 111.8382 111.8821 111.8838 106.5647 110.2836 128.6387 121.0777 110.2357 128.995 120.7693 108.1728 120.8493 130.978 108.3468 120.5124 131.1408 116.2485 122.1061 121.6454 118.3424 121.2763 120.3812 119.0029 120.8443 120.1528 118.4336 121.023 120.5435 117.6436 118.1379 124.2185 118.6031 120.2906 121.1062 121.0029 119.2418 119.7552 120.9393 119.3062 119.7545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 15 15 16 16 3 3 15 15 16 16 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 9 9 3 3 6 6 4 4 5 5 3 3 17 17 4 4 19 19 5 5 18 18 6 6 20 20 1 1 7 7 8 8 22 22 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 5 7 5 7 5 7 6 8 6 8 6 8 6 9 6 9 11 17 11 17 5 10 5 10 13 19 13 19 4 10 4 10 12 18 12 18 14 20 14 20 1 12 1 12 14 22 14 22 11 21 11 21 13 23 13 23 9 21 9 21 10 23 10 23 -0.004 -179.9979 -120.2842 59.7219 120.2789 -59.7149 0.0029 -179.9999 120.2518 -59.751 -120.2487 59.7485 0.0037 -179.995 179.9981 -0.0006 179.9982 -0.0001 0.005 -179.9934 -0.0009 179.9964 -179.9983 -0.001 -179.995 0.0 0.0019 179.9969 -0.0018 -179.9987 179.9968 -0.0001 -0.004 179.9994 179.9976 0.001 -0.0014 -179.9965 179.9952 0.0001 -179.992 -0.0051 0.0064 179.9933 -0.0005 179.997 -179.9955 0.002 0.004 179.9983 -179.9994 -0.0051 0.0028 -179.9973 179.998 -0.0022 179.9874 -0.0068 0.0006 -179.9936 -0.0019 179.9982 -179.9994 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4904 LenP2D= 17321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.30D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00890 0.01323 0.01499 0.01572 0.01700 0.01815 0.02049 0.02060 0.02084 0.02087 0.02093 0.02096 0.02138 0.02140 0.02163 0.02166 0.02184 0.02187 0.04882 0.07104 0.08511 0.09305 0.15079 0.16000 0.16000 0.16000 0.16005 0.16024 0.16082 0.19256 0.22006 0.22491 0.22622 0.24418 0.24535 0.24609 0.24994 0.25201 0.30222 0.30462 0.32914 0.32929 0.34859 0.34927 0.34948 0.34982 0.35083 0.35184 0.35221 0.35462 0.36068 0.37553 0.38922 0.41710 0.42098 0.43674 0.45062 0.45729 0.46752 0.46828 0.47651 0.48116 0.51896 RFO step: Lambda=-1.20723047D-06. 1 2 0.00043896 0.00000018 0.00000016 0.00000008 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 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 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 2.66856 2.87973 2.88266 2.09316 2.09316 2.70188 2.65559 2.69935 2.65628 2.78792 2.67114 2.66994 2.66153 2.06800 2.67949 2.07180 2.67087 2.06934 2.67262 2.07116 2.66125 2.06726 2.67886 2.07067 2.07078 1.79546 1.95134 1.95135 1.95391 1.95392 1.86023 1.92025 2.25251 2.11043 1.92017 2.25951 2.10350 1.89419 2.10155 2.28745 1.89471 2.10288 2.28559 2.04297 2.14411 2.09610 2.07671 2.11005 2.09642 2.08232 2.11320 2.08766 2.07370 2.11165 2.09784 2.06194 2.06310 2.15814 2.07095 2.12554 2.08670 2.10362 2.09095 2.08862 2.10595 2.09020 2.08703 -0.00001 3.14158 -2.09951 1.04208 2.09950 -1.04210 0.00000 -3.14159 2.09773 -1.04386 -2.09774 1.04386 0.00001 -3.14159 -3.14158 0.00001 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00001 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00001 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00010 -0.00004 -0.00011 0.00002 0.00002 0.00013 0.00010 0.00019 -0.00012 0.00004 -0.00022 -0.00012 0.00015 -0.00017 0.00006 -0.00007 0.00020 0.00001 0.00001 -0.00004 -0.00014 -0.00011 -0.00010 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00008 -0.00001 -0.00006 0.00004 -0.00004 0.00000 -0.00007 0.00016 -0.00009 -0.00004 0.00003 0.00001 -0.00018 -0.00002 0.00020 -0.00008 -0.00001 0.00009 -0.00003 -0.00011 0.00014 -0.00004 -0.00001 0.00006 -0.00005 -0.00019 0.00024 -0.00013 0.00005 0.00008 0.00007 0.00001 -0.00008 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00079 0.00000 0.00001 -0.00003 -0.00003 -0.00011 0.00009 -0.00018 0.00003 -0.00001 0.00003 0.00002 -0.00028 -0.00007 -0.00017 -0.00003 -0.00006 -0.00004 -0.00015 -0.00005 -0.00007 -0.00006 0.00004 -0.00003 -0.00003 0.00002 -0.00005 -0.00005 -0.00002 -0.00002 0.00010 -0.00004 -0.00001 0.00006 -0.00003 0.00000 0.00002 0.00002 0.00005 -0.00007 0.00003 -0.00001 -0.00003 -0.00030 0.00018 0.00012 -0.00001 -0.00005 0.00005 -0.00002 -0.00007 0.00009 -0.00001 -0.00008 0.00009 -0.00015 -0.00030 0.00045 -0.00024 0.00026 -0.00003 -0.00001 0.00008 -0.00006 0.00001 0.00008 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00005 -0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00012 -0.00036 0.00009 0.00009 0.00037 0.00020 0.00061 -0.00024 0.00012 -0.00046 -0.00023 0.00051 -0.00044 0.00024 -0.00018 0.00046 0.00006 0.00010 -0.00005 -0.00025 -0.00028 -0.00021 -0.00004 -0.00006 -0.00012 0.00014 0.00013 0.00006 0.00005 -0.00024 0.00032 -0.00007 -0.00025 0.00020 -0.00022 0.00002 -0.00027 0.00062 -0.00035 -0.00013 0.00015 -0.00002 -0.00058 -0.00043 0.00101 -0.00032 -0.00015 0.00047 -0.00017 -0.00067 0.00084 -0.00019 -0.00008 0.00027 -0.00016 -0.00068 0.00084 -0.00045 0.00009 0.00037 0.00033 0.00009 -0.00041 0.00001 0.00012 -0.00013 0.00001 0.00001 -0.00006 -0.00005 0.00007 0.00007 -0.00001 -0.00001 0.00011 0.00011 -0.00012 -0.00012 -0.00001 -0.00001 -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 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00070 -0.00012 -0.00035 0.00006 0.00006 0.00026 0.00029 0.00043 -0.00020 0.00011 -0.00043 -0.00021 0.00022 -0.00051 0.00007 -0.00021 0.00039 0.00001 -0.00005 -0.00010 -0.00032 -0.00034 -0.00016 -0.00007 -0.00008 -0.00010 0.00009 0.00008 0.00004 0.00004 -0.00014 0.00028 -0.00008 -0.00020 0.00017 -0.00021 0.00004 -0.00025 0.00067 -0.00042 -0.00009 0.00014 -0.00005 -0.00089 -0.00025 0.00113 -0.00033 -0.00019 0.00052 -0.00019 -0.00073 0.00092 -0.00020 -0.00016 0.00035 -0.00031 -0.00098 0.00129 -0.00069 0.00035 0.00034 0.00031 0.00016 -0.00048 0.00003 0.00020 -0.00023 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00004 -0.00001 -0.00001 0.00006 0.00006 -0.00006 -0.00007 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 2.66926 2.87961 2.88231 2.09322 2.09321 2.70214 2.65588 2.69978 2.65608 2.78803 2.67071 2.66973 2.66175 2.06749 2.67956 2.07159 2.67126 2.06936 2.67258 2.07106 2.66093 2.06692 2.67869 2.07059 2.07070 1.79536 1.95143 1.95143 1.95396 1.95396 1.86009 1.92052 2.25243 2.11023 1.92034 2.25930 2.10355 1.89393 2.10222 2.28703 1.89462 2.10302 2.28554 2.04209 2.14386 2.09724 2.07638 2.10986 2.09694 2.08213 2.11247 2.08858 2.07350 2.11149 2.09819 2.06164 2.06212 2.15943 2.07026 2.12589 2.08704 2.10394 2.09111 2.08814 2.10598 2.09040 2.08680 0.00000 -3.14159 -2.09953 1.04206 2.09954 -1.04206 0.00000 3.14159 2.09779 -1.04380 -2.09780 1.04379 0.00000 3.14159 3.14159 0.00000 -3.14159 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 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000070 0.002603 0.000439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.207621e-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 1 2 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 11 3 4 15 16 5 7 6 8 6 9 10 11 17 13 19 12 18 14 20 12 21 14 22 23 1.4121 1.5239 1.5254 1.1077 1.1077 1.4298 1.4053 1.4284 1.4056 1.4753 1.4135 1.4129 1.4084 1.0943 1.4179 1.0963 1.4134 1.095 1.4143 1.096 1.4083 1.0939 1.4176 1.0958 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 3 3 3 4 4 15 2 2 5 2 2 6 3 3 6 4 4 5 3 3 11 4 4 13 5 5 12 6 6 14 1 1 7 9 9 11 8 8 14 10 10 13 2 2 2 2 2 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 4 15 16 15 16 16 5 7 7 6 8 8 6 9 9 5 10 10 11 17 17 13 19 19 12 18 18 14 20 20 7 12 12 11 21 21 14 22 22 13 23 23 102.8722 111.8038 111.8041 111.951 111.9513 106.5832 110.022 129.0595 120.9185 110.0177 129.4605 120.5218 108.5289 120.41 131.0611 108.5592 120.4861 130.9547 117.0538 122.8484 120.0978 118.987 120.8972 120.1159 119.3082 121.0775 119.6143 118.8142 120.9885 120.1972 118.1407 118.2068 123.6525 118.6569 121.7842 119.5589 120.5286 119.8024 119.6691 120.6623 119.7599 119.5778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 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 4 4 15 15 16 16 3 3 15 15 16 16 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 9 9 3 3 6 6 4 4 5 5 3 3 17 17 4 4 19 19 5 5 18 18 6 6 20 20 1 1 7 7 8 8 22 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 5 7 5 7 5 7 6 8 6 8 6 8 6 9 6 9 11 17 11 17 5 10 5 10 13 19 13 19 4 10 4 10 12 18 12 18 14 20 14 20 1 12 1 12 14 22 14 22 11 21 11 21 13 23 13 23 9 21 9 21 10 23 10 -0.0003 -180.0007 -120.2928 59.7068 120.2926 -59.7078 0.0002 180.0004 120.1912 -59.8085 -120.1914 59.8088 0.0003 180.0 180.0007 0.0004 -179.9997 0.0001 -0.0002 179.9997 0.0 -179.9997 179.9998 0.0001 179.9999 -0.0001 0.0001 -179.9999 -0.0002 -180.0005 -179.9998 -0.0001 -0.0003 180.0 -180.0007 -0.0004 -0.0002 179.9998 -179.9999 0.0001 180.0004 -0.0002 0.0006 -180.0 -0.0001 -180.0002 179.9998 -0.0002 0.0 180.0002 -180.0003 -0.0001 0.0002 180.0002 -179.9998 0.0002 -180.0003 -0.0005 0.0003 180.0001 0.0 -180.0 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.13750319999997 AuxInfo=1/0/N:13,14,8,10,12,9,2,7,4,3,11,6,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23FCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s5;s6;s1s7;s9s11;s8;s10s13;s2;s2;s7;s9;s8;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.947345 0.000000 3.582695 1.510949 0.000000 5.932769 1.512017 2.365160 0.000000 4.080629 2.415117 1.431755 2.350050 0.000000 5.525718 2.413677 2.349086 1.429749 1.468578 0.000000 2.345301 2.610222 1.384724 3.728029 2.452388 3.667003 0.000000 7.307708 2.614866 3.728885 1.384489 3.665532 2.446695 5.067003 0.000000 3.616932 3.731690 2.453034 3.713621 1.388668 2.599966 2.858640 4.979094 0.000000 6.648175 3.727709 3.712760 2.446397 2.600823 1.387759 4.982411 2.842636 3.292247 0.000000 1.334802 3.829196 2.369983 4.667982 2.745888 4.192880 1.406101 6.051168 2.407131 5.319756 0.000000 2.341277 4.298316 2.804070 4.705299 2.407167 3.829205 2.475208 6.056671 1.405014 4.675576 1.394404 0.000000 8.185558 3.853449 4.699725 2.397189 4.230704 2.783958 6.082499 1.407119 5.356571 2.437065 6.873589 6.612999 0.000000 7.904876 4.279612 4.693648 2.783059 3.824473 2.400029 6.048223 2.438942 4.674114 1.405843 6.570074 6.038129 1.395068 0.000000 5.256376 1.107053 2.180112 2.181621 3.178582 3.177386 2.979000 2.985966 4.425432 4.421421 4.262355 4.873299 4.282299 4.853700 0.000000 5.256295 1.107046 2.180128 2.181636 3.178558 3.177376 2.978983 2.985974 4.425377 4.421389 4.262343 4.873267 4.282270 4.853651 1.774803 0.000000 2.608330 2.917373 2.167564 4.286790 3.450605 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13091 0.86137 1.02330 0.90429 1.13388 1.42407 1.39230 0.31875 0.48646 0.49741 1.17418 0.81413 0.72094 0.68430 0.86682 0.91513 0.93136 0.18743 0.15328 0.24837 1.17438 0.81374 0.75584 0.40387 0.92737 0.90569 0.75893 -0.11367 -0.17952 0.21063 1.17436 0.81375 0.75579 0.39896 0.92867 0.90120 0.76781 -0.09137 -0.15347 0.20927 1.17431 0.81372 0.75315 0.44665 0.91591 0.92215 0.79138 -0.05539 -0.16197 0.21855 1.17433 0.81371 0.75559 0.43105 0.91539 0.92829 0.78005 -0.05851 -0.14039 0.21847 1.17426 0.81404 0.74305 0.58027 0.93090 0.93464 0.80176 0.14841 0.23832 0.24916 1.17433 0.81401 0.74930 0.55473 0.92981 0.94330 0.76952 0.04853 0.20828 0.24109 1.17433 0.81402 0.74983 0.53598 0.92072 0.95027 0.76532 0.05848 0.15352 0.23786 1.17432 0.81402 0.74990 0.53466 0.92460 0.94556 0.77018 0.06970 0.18006 0.24282 1.17443 0.81396 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AuxInfo=1/0/N:13,14,8,10,12,9,2,7,4,3,11,6,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23FCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s5;s6;s1s7;s9s11;s8;s10s13;s2;s2;s7;s9;s8;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.058838 0.000000 3.687445 1.523886 0.000000 6.057730 1.525440 2.384309 0.000000 4.192749 2.420422 1.429771 2.357632 0.000000 5.645546 2.420572 2.358262 1.428433 1.475304 0.000000 2.419477 2.644964 1.405275 3.769057 2.466535 3.694699 0.000000 7.454487 2.651095 3.770582 1.405643 3.692039 2.460836 5.131987 0.000000 3.708849 3.760303 2.467436 3.745234 1.413508 2.629469 2.867356 5.027334 0.000000 6.783273 3.760574 3.744963 2.466659 2.627783 1.412872 5.029890 2.859112 3.329870 0.000000 1.412143 3.870211 2.399760 4.717359 2.780644 4.235465 1.408420 6.122062 2.426906 5.378133 0.000000 2.420187 4.336671 2.829088 4.747803 2.439564 3.866578 2.482971 6.117743 1.413362 4.722460 1.408273 0.000000 8.345247 3.901848 4.753344 2.432715 4.273173 2.818256 6.157199 1.417926 5.417178 2.460626 6.956069 6.684828 0.000000 8.054260 4.328674 4.741394 2.819219 3.861518 2.433638 6.113267 2.462143 4.721830 1.414292 6.642136 6.096268 1.417591 0.000000 5.360582 1.107651 2.191578 2.194787 3.183670 3.184497 3.012161 3.022722 4.452598 4.454161 4.300383 4.909886 4.330581 4.903616 0.000000 5.360592 1.107651 2.191583 2.194791 3.183673 3.184501 3.012172 3.022728 4.452602 4.454168 4.300394 4.909893 4.330587 4.903623 1.775981 0.000000 2.640148 2.970852 2.200157 4.347277 3.475230 4.557725 1.094340 5.611135 3.961112 5.942931 2.174183 3.461922 6.779799 6.916538 3.089394 3.089409 0.000000 4.590781 4.609476 3.466483 4.283721 2.189781 2.953003 3.962386 5.411210 1.095049 3.169823 3.420885 2.174016 5.522341 4.576752 5.321110 5.321113 5.056029 0.000000 7.981371 2.947644 4.323802 2.181855 4.538451 3.460119 5.582694 1.096348 5.925506 3.955429 6.723193 6.903024 2.184599 3.454326 3.070023 3.070029 5.870232 6.406361 0.000000 6.839581 4.608784 4.281910 3.465727 2.949352 2.189068 5.413466 3.955108 3.166927 1.096012 5.482284 4.571963 3.452902 2.181921 5.321401 5.321409 6.418814 2.654282 5.051407 0.000000 2.631741 5.430444 3.922292 5.789059 3.444807 4.805106 3.457669 7.136726 2.196154 5.490312 2.167936 1.093948 7.608873 6.896514 5.986466 5.986473 4.338776 2.530793 7.958565 5.155581 0.000000 9.416090 4.817758 5.791848 3.426854 5.367370 3.913961 7.189282 2.180730 6.507105 3.448488 8.034073 7.780539 1.095751 2.178989 5.144229 5.144235 7.754250 6.573604 2.512619 4.351076 8.700634 0.000000 8.958611 5.423415 5.775115 3.914956 4.786025 3.428992 7.123478 3.450162 5.469076 2.177052 7.551510 6.875646 2.178051 1.095811 5.983621 5.983628 7.965098 5.135171 4.352561 2.509489 7.581637 2.500873 0.000000 2.1084382 0.4000973 0.3369968 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4893 LenP2D= 17216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.50D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -599.677551128467 -599.738879613094 -0.061328484627 -599.838283316608 -0.099403703514 -599.694048927486 0.144234389122 -599.851055610012 -0.157006682525 -599.865053429106 -0.013997819094 -599.865293590909 -0.000240161803 -599.865302538392 -0.000008947483 -599.865303161998 -0.000000623607 -599.865324140846 -0.000020978847 -599.865324237869 -0.000000097023 -599.865324245325 -0.000000007456 -599.865324315920 -0.000000070595 -599.865324318978 -0.000000003058 -599.865324319129 -0.000000000151 -599.865324319135 -0.000000000006 -599.865324319150 -0.000000000015 -599.865324319 17 5.974834785547e+02 -2.978008954381e+03 9.911128352240e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.88543199e-01 -1.40164460e-01 -8.84098714e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.060502138 -0.010347862 -0.000001647 0.000051564 -0.005121214 0.000011909 -0.009828770 0.003777832 -0.000007507 0.010157033 0.003184843 -0.000002214 -0.010540277 -0.014041455 0.000003403 0.010140823 -0.013559192 -0.000001544 0.002526265 0.001858287 0.000005807 -0.005901965 -0.003536430 -0.000004108 0.003646552 0.010381736 0.000009438 -0.005053997 0.009604558 -0.000004893 -0.037144868 0.001429181 -0.000009872 -0.003973654 0.008893418 -0.000002686 -0.011405839 -0.008393631 -0.000001014 -0.002371187 0.013051817 0.000003223 0.000124005 -0.000625528 0.000219163 0.000124160 -0.000625123 -0.000222877 0.004321805 -0.003391949 0.000000938 -0.000757112 0.004352731 -0.000001318 -0.001947274 -0.006007933 0.000002133 0.001019663 0.006032959 0.000001636 0.004831609 0.000363117 0.000001059 -0.004814440 -0.000398698 0.000000702 -0.003706236 0.003118537 0.000000267 0.060502138 0.010043666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -599.872834338822 -599.872866747184 -0.000032408362 -599.872868019166 -0.000001271982 -599.872879211811 -0.000011192644 -599.872879306178 -0.000000094368 -599.872879345712 -0.000000039534 -599.872879349218 -0.000000003505 -599.872879349378 -0.000000000161 -599.872879349426 -0.000000000048 -599.872879349436 -0.000000000010 -599.872879349 10 5.968209924573e+02 -2.958723517160e+03 9.818694446741e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.270943 -9.990120 -9.926999 -9.920287 -9.919695 -9.919209 -9.919190 -9.917913 -9.917784 -9.916875 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0.779319 0.815960 0.830444 0.899101 0.901251 0.916012 0.922760 0.937627 0.942279 0.955971 0.980420 0.996299 1.006036 1.021544 1.092309 1.111254 1.134269 1.147368 1.167804 1.190424 1.193163 1.235949 1.269422 1.339769 1.402803 1.437292 1.460308 1.932867 22.252519 22.425706 22.502911 22.559483 22.578765 22.605731 22.636992 22.655781 22.699829 22.705395 22.725619 22.776806 22.807641 52.993214 37.167988 15.957704 15.953455 15.954124 15.953018 15.954622 15.953699 15.954340 15.954608 15.952424 15.954871 15.954669 15.956027 15.956420 3.672718 1.473153 1.540271 1.537373 1.634128 1.631471 1.800391 1.567928 1.543670 1.668084 1.529283 1.503735 1.328909 1.850831 1.450313 1.472448 0.953340 1.376397 1.502870 1.328738 2.138950 1.360229 1.379922 1.794763 1.068295 2.037339 1.789901 1.382594 1.532458 1.831543 1.390132 1.158807 1.164411 1.437133 1.496681 1.367920 1.467083 1.607069 2.393092 1.641097 1.219754 1.165264 1.351772 1.071463 1.144948 1.329138 1.859437 1.242998 1.194718 1.229142 1.088164 1.499756 1.164602 1.694087 1.270502 1.154338 1.322801 1.665999 1.173292 1.421840 1.281155 1.575297 1.145392 1.783749 1.758249 1.340411 1.384692 1.351610 1.766544 1.938587 1.609480 1.648972 1.455129 2.028823 1.521113 1.787825 2.236936 1.377174 2.161797 1.915263 2.319744 2.284107 2.518362 1.520858 2.195703 1.464369 1.389767 1.940623 1.548231 2.314652 2.032621 1.552725 2.066749 2.472043 3.362468 2.196586 2.764550 2.884057 2.407451 2.295168 2.585495 2.511661 2.647799 2.355977 2.319841 3.362704 3.014334 3.015458 2.821855 2.922921 2.894366 3.000393 2.945485 2.972588 3.012412 2.853817 2.603709 3.221117 2.589659 2.723463 2.919713 2.720137 2.799982 3.002841 2.753710 2.870516 2.886823 2.880905 2.877928 6.420208 57.410239 57.405468 57.409995 57.406519 57.403287 57.408846 57.414661 57.397196 57.386012 57.404554 57.395281 57.385600 57.381566 135.434807 5.968209924573D+02 PT535.400S 2018-01-19T17:21:11.000+01:00 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 F C C C C C C C C 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142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.27094 -9.99012 -9.92700 -9.92029 -9.91970 -9.91921 -9.91919 -9.91791 -9.91778 -9.91687 -9.91057 -9.91038 -9.91012 -9.90986 -1.09845 -0.81729 -0.77725 -0.73480 -0.70373 -0.68324 -0.65224 -0.63435 -0.58217 -0.54337 -0.53231 -0.52664 -0.47540 -0.46398 -0.44609 -0.42196 -0.40962 -0.40207 -0.40075 -0.39502 -0.38538 -0.37399 -0.36897 -0.34254 -0.32983 -0.32941 -0.31632 -0.31355 -0.29911 -0.29735 -0.25404 -0.23753 -0.22525 -0.19826 -0.06632 -0.05361 -0.03565 -0.00443 0.04738 0.07137 0.08092 0.09597 0.11126 0.11949 0.12536 0.12899 0.12935 0.13608 0.15538 0.16787 0.17406 0.18230 0.20105 0.21215 0.21676 0.22664 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0.05459 0.06057 0.24842 0.50473 0.24698 0.50473 0.24698 0.51012 0.22104 0.51525 0.24024 0.51610 0.24201 0.51614 0.24573 0.50965 0.23615 0.51582 0.25739 0.51587 0.25726 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 F C C C C C C C C C C C C C H H H H H H H H H -0.208811 -0.686902 0.312720 0.276225 0.183380 0.182844 -0.578858 -0.417278 -0.359161 -0.391557 0.343856 -0.385869 -0.235475 -0.232904 0.248291 0.248292 0.268839 0.244507 0.241887 0.238126 0.254194 0.226788 0.226867 0.00000 -8.85835559e-01 -1.14561019e-01 2.38492648e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2516 -0.2912 0.0001 2.2703 -85.1221 -66.7148 -85.0550 1.8964 -0.0001 -0.0001 -6.1581 12.2491 -6.0910 1.8964 -0.0001 -0.0001 -78.1202 2.4216 -0.0097 5.8723 10.0972 -0.0008 11.3144 -4.3514 -0.0025 -0.0003 -3201.9475 -668.5581 -99.0947 33.4310 0.0270 -3.2695 0.0012 0.0365 0.0015 -562.9633 -578.2398 -149.5766 -0.0005 0.0091 -2.2093 0 -599.8728793 5.436E-9 1.536E-4 -4.5783957,9.1069296,-4.5285339,1.4099509,-0.0000904,-0.0001048 C01 [X(C13H9F1)] -0.8858356 -0.114561 0.0000238 @ 0.000110607 0.000041049 0.000000396 -0.000046705 0.000091966 0.000000353 -0.000232908 -0.000099028 0.000000048 -0.000036509 -0.000225155 -0.000000076 0.000311844 0.000276600 0.000000140 -0.000116130 0.000294476 -0.000000030 0.000371213 -0.000450397 0.000000094 0.000034342 -0.000173315 -0.000000108 -0.000267162 -0.000058692 0.000000392 0.000077644 -0.000002834 -0.000000154 -0.000493864 0.000301042 -0.000000960 0.000550799 -0.000017352 0.000000207 0.000076589 0.000135293 -0.000000145 -0.000074574 -0.000081668 0.000000022 -0.000000604 -0.000028693 0.000005104 -0.000000488 -0.000028125 -0.000004904 -0.000163215 0.000121536 -0.000000187 -0.000120147 -0.000034653 -0.000000082 0.000072512 0.000053320 -0.000000068 0.000019871 -0.000044945 -0.000000085 -0.000086802 -0.000070695 -0.000000112 0.000014771 0.000042750 0.000000103 -0.000001083 -0.000042479 0.000000051 175.13750319999997 AuxInfo=1/0/N:13,14,8,10,12,9,2,7,4,3,11,6,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23FCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s5;s6;s1s7;s9s11;s8;s10s13;s2;s2;s7;s9;s8;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000241132 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C13H9F)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 175.13750319999997 0 1 AuxInfo=1/0/N:13,14,8,10,12,9,2,7,4,3,11,6,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23FCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s5;s6;s1s7;s9s11;s8;s10s13;s2;s2;s7;s9;s8;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22028.inp" -scrdir="/scratch/" chk=000241132-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 000241132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000548 0.000154 0.003365 0.000698 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.482716e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 780.1601918238 158 372 158 48 48 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 23 23 23 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 0 175.13750319999997 AuxInfo=1/0/N:13,14,8,10,12,9,2,7,4,3,11,6,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23FCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s5;s6;s1s7;s9s11;s8;s10s13;s2;s2;s7;s9;s8;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.058838 0.000000 3.687445 1.523887 0.000000 6.057729 1.525440 2.384310 0.000000 4.192749 2.420422 1.429772 2.357632 0.000000 5.645546 2.420573 2.358262 1.428434 1.475304 0.000000 2.419476 2.644964 1.405275 3.769058 2.466535 3.694699 0.000000 7.454486 2.651094 3.770582 1.405643 3.692039 2.460836 5.131987 0.000000 3.708849 3.760303 2.467437 3.745235 1.413508 2.629469 2.867356 5.027334 0.000000 6.783273 3.760574 3.744964 2.466660 2.627783 1.412873 5.029890 2.859113 3.329870 0.000000 1.412143 3.870211 2.399759 4.717359 2.780644 4.235464 1.408419 6.122061 2.426906 5.378133 0.000000 2.420186 4.336672 2.829088 4.747804 2.439565 3.866579 2.482971 6.117743 1.413363 4.722461 1.408273 0.000000 8.345246 3.901848 4.753344 2.432715 4.273173 2.818256 6.157199 1.417926 5.417177 2.460626 6.956068 6.684828 0.000000 8.054260 4.328675 4.741395 2.819220 3.861518 2.433639 6.113268 2.462143 4.721830 1.414293 6.642136 6.096269 1.417591 0.000000 5.360581 1.107651 2.191578 2.194787 3.183670 3.184497 3.012161 3.022722 4.452598 4.454161 4.300383 4.909886 4.330581 4.903616 0.000000 5.360592 1.107651 2.191583 2.194790 3.183672 3.184501 3.012172 3.022727 4.452602 4.454168 4.300394 4.909893 4.330587 4.903623 1.775981 0.000000 2.640148 2.970852 2.200157 4.347277 3.475230 4.557725 1.094340 5.611135 3.961112 5.942931 2.174183 3.461921 6.779799 6.916538 3.089394 3.089409 0.000000 4.590781 4.609477 3.466483 4.283722 2.189781 2.953003 3.962386 5.411210 1.095049 3.169822 3.420885 2.174016 5.522341 4.576752 5.321110 5.321113 5.056030 0.000000 7.981371 2.947644 4.323802 2.181855 4.538452 3.460120 5.582695 1.096348 5.925506 3.955430 6.723193 6.903024 2.184600 3.454327 3.070023 3.070029 5.870233 6.406362 0.000000 6.839581 4.608784 4.281910 3.465727 2.949352 2.189068 5.413466 3.955108 3.166926 1.096012 5.482283 4.571963 3.452901 2.181921 5.321400 5.321408 6.418814 2.654281 5.051407 0.000000 2.631742 5.430444 3.922292 5.789060 3.444807 4.805106 3.457668 7.136726 2.196154 5.490312 2.167936 1.093948 7.608873 6.896515 5.986466 5.986474 4.338776 2.530793 7.958566 5.155581 0.000000 9.416089 4.817758 5.791847 3.426854 5.367370 3.913961 7.189281 2.180731 6.507104 3.448487 8.034072 7.780539 1.095750 2.178989 5.144229 5.144234 7.754249 6.573604 2.512619 4.351075 8.700634 0.000000 8.958610 5.423414 5.775115 3.914957 4.786025 3.428992 7.123478 3.450162 5.469076 2.177052 7.551510 6.875646 2.178051 1.095810 5.983621 5.983628 7.965098 5.135171 4.352561 2.509489 7.581637 2.500873 0.000000 C13H9F 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 0 175.13750319999997 AuxInfo=1/0/N:13,14,8,10,12,9,2,7,4,3,11,6,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23FCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s5;s6;s1s7;s9s11;s8;s10s13;s2;s2;s7;s9;s8;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1084378 0.4000973 0.3369968 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= 5253 NPrTT= 27349 LenC2= 4893 LenP2D= 17216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.50D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -599.701243481832 -599.755818780597 -0.054575298764 -599.847225318251 -0.091406537654 -599.706934660017 0.140290658234 -599.859034683633 -0.152100023616 -599.872594128821 -0.013559445188 -599.872831618892 -0.000237490072 -599.872844006229 -0.000012387336 -599.872844608930 -0.000000602702 -599.872879646108 -0.000035037178 -599.872879702098 -0.000000055990 -599.872879750902 -0.000000048804 -599.872879812975 -0.000000062073 -599.872879816956 -0.000000003981 -599.872879817154 -0.000000000198 -599.872879817160 -0.000000000006 -599.872879817174 -0.000000000014 -599.872879817 17 5.968209908333e+02 -2.958723498699e+03 9.818694362252e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912342. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.33D-15 1.39D-09 XBig12= 5.61D+02 1.91D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.33D-15 1.39D-09 XBig12= 8.46D+01 3.17D+00. 69 vectors produced by pass 2 Test12= 7.33D-15 1.39D-09 XBig12= 7.09D-01 7.60D-02. 69 vectors produced by pass 3 Test12= 7.33D-15 1.39D-09 XBig12= 4.38D-04 2.21D-03. 53 vectors produced by pass 4 Test12= 7.33D-15 1.39D-09 XBig12= 6.72D-08 2.29D-05. 13 vectors produced by pass 5 Test12= 7.33D-15 1.39D-09 XBig12= 1.34D-11 2.89D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.39D-09 XBig12= 2.96D-15 8.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 344 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.924 1.400 142.203 -0.003 0.000 57.074 420.782 1.590 313.218 -0.007 -0.001 87.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1014.800S 2018-01-19T17:25:40.000+01:00 -24.27094 -9.99012 -9.92700 -9.92029 -9.91970 -9.91921 -9.91919 -9.91791 -9.91778 -9.91688 -9.91057 -9.91038 -9.91012 -9.90986 -1.09845 -0.81729 -0.77725 -0.73480 -0.70373 -0.68324 -0.65224 -0.63435 -0.58217 -0.54337 -0.53231 -0.52664 -0.47540 -0.46398 -0.44609 -0.42196 -0.40962 -0.40207 -0.40075 -0.39502 -0.38538 -0.37399 -0.36897 -0.34254 -0.32983 -0.32941 -0.31632 -0.31355 -0.29911 -0.29735 -0.25404 -0.23753 -0.22525 -0.19826 -0.06632 -0.05361 -0.03565 -0.00443 0.04738 0.07137 0.08092 0.09597 0.11126 0.11949 0.12536 0.12899 0.12935 0.13608 0.15539 0.16787 0.17406 0.18230 0.20105 0.21215 0.21676 0.22664 0.23019 0.25265 0.25284 0.27079 0.27979 0.28027 0.29266 0.29274 0.30594 0.31744 0.33036 0.33546 0.34684 0.34924 0.35353 0.36704 0.37122 0.37787 0.37959 0.38336 0.38670 0.39482 0.40842 0.41051 0.41612 0.42543 0.43855 0.44091 0.46145 0.46484 0.46770 0.51304 0.51505 0.52329 0.52728 0.53283 0.56518 0.58952 0.60360 0.61085 0.62600 0.64180 0.67997 0.70155 0.72298 0.73118 0.77932 0.81596 0.83044 0.89910 0.90125 0.91601 0.92276 0.93763 0.94228 0.95597 0.98042 0.99630 1.00604 1.02154 1.09231 1.11125 1.13427 1.14737 1.16780 1.19042 1.19316 1.23595 1.26942 1.33977 1.40280 1.43729 1.46031 1.93287 22.25252 22.42571 22.50291 22.55948 22.57877 22.60573 22.63699 22.65578 22.69983 22.70539 22.72562 22.77681 22.80764 52.99321 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 F C C C C C C C C C C C C C H H H H H H H H H -0.208811 -0.686904 0.312724 0.276224 0.183378 0.182843 -0.578858 -0.417277 -0.359161 -0.391555 0.343856 -0.385869 -0.235474 -0.232904 0.248291 0.248292 0.268839 0.244507 0.241887 0.238126 0.254194 0.226788 0.226867 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 F C C C C C C C C C C C C C -0.208811 -0.190321 0.312724 0.276224 0.183378 0.182843 -0.310020 -0.175390 -0.114655 -0.153429 0.343856 -0.131675 -0.008687 -0.006037 0.00000 -8.85706533e-01 -1.15557616e-01 2.44067185e-05 2.17923683e+02 1.39985117e+00 1.42202761e+02 -3.46278251e-03 -4.90184449e-04 5.70743653e+01 -6.8023 -0.0004 0.0002 0.0008 3.4299 10.5988 75.6377 135.4310 182.0075 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 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