Gaussian 09 GINC-KIMIK2020 CBGUSER 000178903 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 367.09889999999973 0 1 AuxInfo=1/0/N:25,19,20,14,15,17,22,16,11,12,24,21,10,13,9,18,23,2,1,8,7,3,5,4,6/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1,25.1/rA:35ClClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s9;s9;s7;s8s10;s11;s11;s12;s12;s3s5s10;s14;s15;s1s16;s17;s4s6s13;s2s21s22;s19s20;s14;s15;s16;s17;s22;s19;s20;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19418.inp" -scrdir="/scratch/" chk=000178903.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178903 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 19 19 20 20 21 22 22 25 21 24 18 34 23 35 18 23 8 9 12 13 10 11 13 18 14 15 16 17 23 19 26 20 27 21 28 22 29 25 31 25 32 24 24 30 33 1.7288 1.7287 1.3692 0.981 1.3682 0.9811 1.2474 1.2459 1.3439 1.3665 1.3961 1.3357 1.3763 1.4426 1.4078 1.4338 1.3949 1.395 1.3884 1.3884 1.4364 1.3948 1.0875 1.395 1.0875 1.3949 1.0881 1.3946 1.0871 1.3948 1.086 1.3948 1.086 1.3949 1.395 1.0872 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 18 23 8 8 9 7 7 7 10 9 9 13 9 9 14 7 7 16 8 8 10 11 11 19 11 11 20 12 12 21 12 12 22 3 3 5 14 14 25 15 15 25 1 1 16 17 17 24 4 4 6 2 2 21 19 19 20 3 4 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 34 35 9 12 12 13 10 11 11 13 18 18 14 15 15 16 17 17 10 23 23 19 26 26 20 27 27 21 28 28 22 29 29 5 10 10 25 31 31 25 32 32 16 24 24 24 30 30 6 13 13 21 22 22 20 33 33 111.6975 111.6875 113.9927 119.4312 126.576 103.1114 105.5613 124.1684 130.2703 104.6198 126.1832 129.197 119.9724 120.0303 119.9972 119.5596 119.5006 120.9397 112.7147 119.5022 127.783 120.008 120.9049 119.0872 119.9906 120.9121 119.0972 119.5265 120.1895 120.2839 119.5345 121.1508 119.3147 120.5318 113.2727 126.1954 119.9958 120.0036 120.0005 120.0022 120.0014 119.9964 117.8662 122.1379 119.9958 120.0001 119.0178 120.9821 120.7262 113.1754 126.0984 122.1862 117.8104 120.0034 120.0061 119.9961 119.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 34 34 35 35 9 12 8 8 12 12 8 8 9 9 7 7 7 7 11 11 7 7 10 10 9 9 18 18 9 9 13 13 9 9 15 15 9 9 14 14 7 7 17 17 7 7 16 16 8 8 10 10 11 11 26 26 11 11 27 27 12 12 28 28 12 12 29 29 14 14 31 31 15 15 32 32 1 1 16 16 17 17 30 30 3 3 4 4 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 23 23 8 8 9 9 9 9 12 12 12 12 13 13 10 10 10 10 11 11 11 11 13 13 13 13 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 23 23 23 23 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 5 10 6 13 13 13 10 11 10 11 16 17 16 17 10 23 13 18 13 18 14 15 14 15 8 23 8 23 3 5 3 5 19 26 19 26 20 27 20 27 21 28 21 28 22 29 22 29 4 6 4 6 25 31 25 31 25 32 25 32 1 24 1 24 24 30 24 30 20 33 20 33 19 33 19 33 2 22 2 22 2 21 2 21 0.0519 -179.8836 -0.0253 -179.9678 0.0113 179.9242 -0.0077 179.9418 -179.9133 0.0363 -89.8308 90.0919 90.0702 -90.0072 -0.0106 -179.9788 0.0007 179.9263 -179.9446 -0.019 -89.9431 90.0965 89.9932 -89.9672 0.0064 179.9714 -179.9161 0.0489 29.9343 -149.9968 -150.1586 29.9102 -179.9524 0.0394 0.008 179.9998 179.9546 -0.0594 -0.0058 179.9802 179.9239 -0.0547 0.0024 -179.9762 -179.9231 0.0657 -0.0015 179.9873 -0.1015 179.9597 179.9356 -0.0031 -0.0091 -179.9925 179.999 0.0156 0.0047 179.9928 -179.9815 0.0066 -179.9301 -0.0041 0.0485 179.9744 0.0024 179.9873 -179.9867 -0.0018 0.008 -179.9941 179.9914 -0.0107 -0.0058 179.9963 -179.9939 0.0082 0.031 179.9277 -179.8917 0.005 179.897 -0.0041 -0.0876 -179.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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 35 35 35 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= 15931 NPrTT= 81556 LenC2= 13340 LenP2D= 41822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.82D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00502 0.00660 0.00825 0.01802 0.01989 0.02024 0.02101 0.02107 0.02117 0.02143 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02158 0.02162 0.02166 0.02176 0.02181 0.02188 0.02200 0.02225 0.02260 0.02312 0.02463 0.03532 0.03984 0.05029 0.05991 0.15325 0.15952 0.15982 0.16000 0.16001 0.16007 0.16010 0.16046 0.16082 0.16109 0.20874 0.21690 0.22003 0.22023 0.22781 0.23653 0.23738 0.24332 0.24684 0.24885 0.24988 0.25006 0.25015 0.25035 0.25067 0.25135 0.26221 0.27957 0.29059 0.31391 0.32624 0.34616 0.35077 0.35149 0.35223 0.35263 0.35275 0.35278 0.35434 0.35898 0.39695 0.40023 0.40657 0.42214 0.42493 0.42702 0.42856 0.43003 0.44935 0.46011 0.46477 0.46496 0.46528 0.46667 0.46936 0.47131 0.47603 0.48569 0.50744 0.51122 0.51194 0.51290 0.53031 0.55651 0.56781 0.83546 0.85576 RFO step: Lambda=-2.88251944D-07. 1 2 0.00060373 0.00000064 0.00000053 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.41623 3.41502 2.65385 1.88292 2.63677 1.88214 2.36210 2.36490 2.63393 2.65585 2.71693 2.57308 2.66887 2.79994 2.71499 2.79605 2.68816 2.68224 2.67140 2.67289 2.80214 2.66465 2.07049 2.66825 2.06555 2.65758 2.06404 2.66129 2.06313 2.67410 2.06947 2.67197 2.06977 2.66899 2.66525 2.06613 2.07017 1.89161 1.89592 1.96800 2.04638 2.26750 1.82112 1.83620 2.15088 2.28723 1.84951 2.24174 2.18026 2.08923 2.11237 2.08156 2.05775 2.11902 2.10551 1.94978 2.11434 2.21392 2.10071 2.09034 2.09202 2.09710 2.08292 2.10313 2.08309 2.09165 2.10831 2.08318 2.11164 2.08831 2.12875 1.96311 2.19133 2.09671 2.08919 2.09728 2.10052 2.08693 2.09573 2.06511 2.11519 2.10289 2.10165 2.09843 2.08304 2.14750 1.95751 2.17811 2.11934 2.07405 2.08976 2.08969 2.09597 2.09752 0.02401 -3.11496 0.03037 -3.09973 0.00116 -3.09121 -0.01121 3.00173 3.07332 -0.19693 -0.57221 2.52397 2.62858 -0.55842 0.00956 3.04953 0.01599 2.99830 -2.98283 -0.00052 -0.91068 2.23866 2.06600 -1.06785 -0.01659 -3.04946 -3.00609 0.24423 0.87190 -2.26696 -2.45675 0.68758 -3.14004 -0.01432 -0.00606 3.11967 -3.13768 0.01183 0.01162 -3.12205 3.11783 -0.00576 0.02128 -3.10231 -3.12165 0.00803 -0.02670 3.10298 0.54417 -2.58569 -2.71549 0.43785 -0.00380 3.13300 -3.12951 0.00729 -0.00738 3.13693 3.12620 -0.01268 3.13932 -0.00224 -0.02045 3.12117 0.01313 -3.14150 -3.11671 0.01185 0.00813 -3.13873 -3.12865 0.00768 -0.00255 -3.13887 3.13631 -0.00001 -0.00296 3.13051 3.13860 -0.01111 3.13927 0.00559 0.01060 -3.12308 -0.00012 -0.00009 0.00005 0.00001 -0.00003 0.00001 0.00005 0.00010 0.00006 0.00001 -0.00001 -0.00011 0.00006 0.00000 0.00012 0.00001 0.00003 0.00000 -0.00001 0.00006 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00001 0.00007 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00006 0.00005 -0.00005 -0.00001 0.00005 -0.00003 0.00003 0.00001 0.00002 0.00003 -0.00005 0.00002 0.00010 -0.00012 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00049 -0.00036 0.00021 -0.00001 0.00004 -0.00001 -0.00001 0.00011 0.00007 -0.00005 -0.00013 -0.00025 0.00009 -0.00016 0.00033 -0.00002 0.00009 -0.00004 -0.00006 0.00011 -0.00020 -0.00002 0.00002 0.00004 0.00002 0.00007 0.00005 -0.00009 0.00003 0.00006 0.00001 0.00000 0.00001 0.00006 0.00010 0.00001 0.00002 -0.00014 -0.00016 0.00009 -0.00003 -0.00014 -0.00006 0.00001 -0.00031 0.00025 -0.00016 -0.00012 0.00006 -0.00013 0.00011 0.00002 0.00011 0.00008 -0.00019 0.00012 0.00048 -0.00059 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00004 0.00025 -0.00007 -0.00019 0.00003 0.00007 -0.00011 0.00002 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00006 0.00007 -0.00013 0.00012 -0.00009 -0.00002 -0.00005 0.00018 -0.00013 0.00003 0.00005 -0.00008 0.00001 0.00000 -0.00001 -0.00009 0.00027 -0.00061 -0.00027 -0.00055 0.00100 0.00049 0.00018 -0.00130 -0.00162 -0.00108 -0.00111 0.00078 0.00075 0.00039 0.00036 -0.00023 -0.00174 0.00019 -0.00132 0.00148 0.00134 0.00103 0.00089 -0.00011 -0.00015 0.00136 0.00131 0.00005 0.00043 -0.00174 -0.00137 -0.00014 -0.00005 0.00000 0.00008 0.00013 0.00006 -0.00001 -0.00008 -0.00013 -0.00004 -0.00011 -0.00003 0.00015 0.00011 0.00013 0.00009 0.00019 0.00055 0.00022 0.00057 0.00002 0.00004 -0.00007 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00012 0.00003 0.00004 -0.00005 -0.00007 -0.00011 -0.00003 -0.00007 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00007 0.00007 0.00002 -0.00005 0.00000 -0.00001 0.00003 -0.00013 -0.00011 -0.00004 0.00002 -0.00008 0.00002 0.00003 0.00005 0.00002 0.00010 0.00005 -0.00006 0.00007 0.00007 0.00005 0.00004 0.00001 0.00000 -0.00002 0.00005 0.00007 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00010 -0.00004 0.00002 0.00001 0.00002 0.00005 -0.00018 0.00001 0.00017 0.00017 0.00010 -0.00004 -0.00012 -0.00004 -0.00017 0.00025 -0.00003 0.00001 0.00002 -0.00006 0.00015 -0.00010 -0.00005 0.00018 -0.00011 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00011 -0.00002 -0.00009 0.00001 0.00006 -0.00007 0.00000 -0.00004 0.00005 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00007 -0.00003 -0.00004 0.00008 0.00000 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0.00004 0.00006 0.00007 -0.00008 0.00000 0.00009 0.00001 0.00000 0.00001 0.00016 0.00006 0.00004 0.00003 -0.00012 -0.00011 -0.00009 -0.00003 0.00003 0.00012 0.00010 -0.00035 0.00013 -0.00020 -0.00029 0.00031 -0.00016 0.00013 0.00003 0.00006 0.00023 -0.00029 0.00007 0.00066 -0.00070 -0.00003 -0.00002 0.00006 -0.00001 0.00004 -0.00003 0.00037 -0.00009 -0.00028 0.00004 0.00014 -0.00018 0.00001 -0.00008 0.00006 0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00003 0.00012 0.00005 -0.00017 0.00019 -0.00010 -0.00009 -0.00005 0.00025 -0.00020 0.00000 0.00014 -0.00014 0.00000 0.00000 0.00000 -0.00005 0.00035 -0.00047 -0.00055 -0.00071 0.00094 0.00066 -0.00012 -0.00127 -0.00204 -0.00070 -0.00072 0.00129 0.00127 0.00048 0.00074 -0.00032 -0.00154 0.00059 -0.00063 0.00144 0.00131 0.00043 0.00030 -0.00010 -0.00047 0.00113 0.00076 0.00038 0.00080 -0.00111 -0.00069 -0.00007 0.00002 0.00005 0.00015 0.00007 0.00015 -0.00006 0.00002 -0.00004 -0.00010 -0.00004 -0.00010 0.00003 0.00006 0.00002 0.00005 -0.00185 -0.00193 -0.00150 -0.00158 0.00000 0.00006 -0.00009 -0.00003 0.00002 0.00010 -0.00007 0.00002 -0.00005 0.00002 0.00001 0.00008 0.00003 -0.00004 -0.00001 -0.00007 -0.00004 -0.00002 -0.00011 -0.00009 0.00004 0.00001 -0.00005 -0.00008 0.00003 0.00009 -0.00004 0.00003 0.00002 -0.00005 0.00008 0.00002 3.41561 3.41454 2.65402 1.88293 2.63673 1.88216 2.36212 2.36505 2.63402 2.65590 2.71685 2.57277 2.66903 2.79986 2.71537 2.79608 2.68826 2.68221 2.67132 2.67305 2.80200 2.66462 2.07051 2.66829 2.06559 2.65764 2.06411 2.66122 2.06313 2.67419 2.06948 2.67198 2.06978 2.66915 2.66532 2.06617 2.07019 1.89149 1.89581 1.96792 2.04635 2.26753 1.82124 1.83630 2.15053 2.28737 1.84931 2.24145 2.18057 2.08907 2.11250 2.08159 2.05780 2.11926 2.10522 1.94985 2.11500 2.21322 2.10068 2.09032 2.09208 2.09710 2.08296 2.10310 2.08345 2.09156 2.10803 2.08322 2.11178 2.08813 2.12876 1.96303 2.19139 2.09672 2.08922 2.09724 2.10052 2.08690 2.09576 2.06523 2.11523 2.10273 2.10184 2.09833 2.08295 2.14746 1.95776 2.17791 2.11935 2.07419 2.08962 2.08969 2.09596 2.09752 0.02396 -3.11461 0.02990 -3.10027 0.00045 -3.09027 -0.01055 3.00161 3.07205 -0.19897 -0.57291 2.52325 2.62987 -0.55715 0.01005 3.05026 0.01566 2.99675 -2.98224 -0.00115 -0.90924 2.23997 2.06643 -1.06755 -0.01669 -3.04993 -3.00496 0.24499 0.87228 -2.26616 -2.45786 0.68688 -3.14012 -0.01430 -0.00600 3.11981 -3.13762 0.01198 0.01156 -3.12203 3.11778 -0.00586 0.02124 -3.10241 -3.12162 0.00809 -0.02668 3.10303 0.54231 -2.58762 -2.71698 0.43627 -0.00380 3.13306 -3.12960 0.00726 -0.00736 3.13704 3.12613 -0.01265 3.13927 -0.00222 -0.02044 3.12125 0.01316 -3.14153 -3.11672 0.01178 0.00808 -3.13875 -3.12876 0.00759 -0.00251 -3.13886 3.13626 -0.00008 -0.00293 3.13061 3.13856 -0.01109 3.13928 0.00554 0.01068 -3.12306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000029 0.002368 0.000604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.804990e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 19 19 20 20 21 22 22 25 21 24 18 34 23 35 18 23 8 9 12 13 10 11 13 18 14 15 16 17 23 19 26 20 27 21 28 22 29 25 31 25 32 24 24 30 33 1.8078 1.8072 1.4044 0.9964 1.3953 0.996 1.25 1.2514 1.3938 1.4054 1.4377 1.3616 1.4123 1.4817 1.4367 1.4796 1.4225 1.4194 1.4136 1.4144 1.4828 1.4101 1.0957 1.412 1.093 1.4063 1.0922 1.4083 1.0918 1.4151 1.0951 1.4139 1.0953 1.4124 1.4104 1.0933 1.0955 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 18 23 8 8 9 7 7 7 10 9 9 13 9 9 14 7 7 16 8 8 10 11 11 19 11 11 20 12 12 21 12 12 22 3 3 5 14 14 25 15 15 25 1 1 16 17 17 24 4 4 6 2 2 21 19 19 20 3 4 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 34 35 9 12 12 13 10 11 11 13 18 18 14 15 15 16 17 17 10 23 23 19 26 26 20 27 27 21 28 28 22 29 29 5 10 10 25 31 31 25 32 32 16 24 24 24 30 30 6 13 13 21 22 22 20 33 33 108.3814 108.6282 112.7583 117.2491 129.9183 104.3427 105.2063 123.2361 131.0488 105.9692 128.4425 124.9195 119.704 121.0299 119.2647 117.9003 121.4112 120.6368 111.7143 121.143 126.8484 120.3621 119.7677 119.864 120.1551 119.3428 120.5005 119.352 119.8428 120.7971 119.3572 120.988 119.6513 121.9681 112.478 125.5537 120.1327 119.7016 120.1652 120.351 119.5721 120.0767 118.3218 121.1912 120.487 120.4155 120.2309 119.3495 123.0429 112.157 124.7965 121.4294 118.8344 119.7346 119.7306 120.09 120.1788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 34 34 35 35 9 12 8 8 12 12 8 8 9 9 7 7 7 7 11 11 7 7 10 10 9 9 18 18 9 9 13 13 9 9 15 15 9 9 14 14 7 7 17 17 7 7 16 16 8 8 10 10 11 11 26 26 11 11 27 27 12 12 28 28 12 12 29 29 14 14 31 31 15 15 32 32 1 1 16 16 17 17 30 3 3 4 4 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 18 18 23 23 8 8 9 9 9 9 12 12 12 12 13 13 10 10 10 10 11 11 11 11 13 13 13 13 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 23 23 23 23 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 5 10 6 13 13 13 10 11 10 11 16 17 16 17 10 23 13 18 13 18 14 15 14 15 8 23 8 23 3 5 3 5 19 26 19 26 20 27 20 27 21 28 21 28 22 29 22 29 4 6 4 6 25 31 25 31 25 32 25 32 1 24 1 24 24 30 24 30 20 33 20 33 19 33 19 33 2 22 2 22 2 21 2 1.3756 -178.474 1.7398 -177.6012 0.0663 -177.1133 -0.642 171.9867 176.0882 -11.2831 -32.7851 144.6129 150.6066 -31.9953 0.548 174.7251 0.9159 171.7897 -170.9034 -0.0297 -52.1781 128.2655 118.373 -61.1834 -0.9505 -174.721 -172.2363 13.9932 49.9562 -129.887 -140.7616 39.3952 -179.9113 -0.8204 -0.3471 178.7438 -179.7761 0.6779 0.6656 -178.8804 178.6384 -0.3301 1.2192 -177.7492 -178.8574 0.4601 -1.53 177.7875 31.1784 -148.1489 -155.586 25.0867 -0.2177 179.5077 -179.3077 0.4177 -0.4226 179.7329 179.1181 -0.7264 179.8699 -0.1282 -1.1718 178.8301 0.7525 -179.9945 -178.5743 0.6787 0.4656 -179.8361 -179.2585 0.4398 -0.1461 -179.844 179.6976 -0.0004 -0.1694 179.3652 179.8287 -0.6367 179.8669 0.3202 0.6073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.09889999999973 AuxInfo=1/0/N:25,19,20,14,15,17,22,16,11,12,24,21,10,13,9,18,23,2,1,8,7,3,5,4,6/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1,25.1/rA:35ClClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s9;s9;s7;s8s10;s11;s11;s12;s12;s3s5s10;s14;s15;s1s16;s17;s4s6s13;s2s21s22;s19s20;s14;s15;s16;s17;s22;s19;s20;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.235367 0.000000 8.578372 9.450684 0.000000 7.915073 8.925335 5.739654 0.000000 9.022264 10.364996 2.272955 4.570607 0.000000 9.051498 10.223214 4.347234 2.272955 2.686914 0.000000 5.083221 5.900464 4.140423 3.950538 4.546479 4.489750 0.000000 5.768679 6.663003 4.563876 2.634352 4.372692 3.564292 1.343922 0.000000 5.890653 6.805098 2.857223 4.491967 3.617015 4.320287 1.366534 2.273119 0.000000 6.971051 8.022797 2.341379 3.697249 2.392603 3.034787 2.184194 2.284323 1.376296 0.000000 5.911066 6.709147 2.901559 5.933485 4.325441 5.592496 2.482499 3.644025 1.442589 2.557732 0.000000 3.977929 4.504490 5.286036 4.948345 5.906863 5.816811 1.396100 2.366246 2.467834 3.546941 3.009522 0.000000 6.845501 7.882047 3.654936 2.341405 3.108786 2.392528 2.098723 1.335702 2.203205 1.407780 3.628131 3.431750 0.000000 5.601916 6.890558 3.606600 6.738803 4.812469 6.349188 3.344536 4.488114 2.457082 3.426042 1.394865 3.665213 4.486064 0.000000 6.681505 6.870735 3.158758 6.740735 5.059446 6.351000 3.346547 4.490494 2.457928 3.426817 1.395016 3.668515 4.487806 2.416074 0.000000 2.681205 4.026663 6.134924 5.630773 6.597303 6.588324 2.406085 3.214896 3.324018 4.392418 3.656536 1.388403 4.274095 3.809709 4.514324 0.000000 4.517826 3.986663 5.882805 5.632712 6.780027 6.590443 2.405373 3.216112 3.322760 4.392357 3.654560 1.388414 4.275128 4.509473 3.811252 2.416100 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0.000000 9.936946 8.983837 4.432619 9.135773 6.410139 8.170094 5.793208 6.953005 4.695611 5.442255 3.443394 6.144529 6.753604 3.919443 2.172499 7.501218 5.477525 5.401441 3.440606 1.095273 8.173827 6.380322 7.984858 7.687913 2.179707 5.015013 2.507335 8.155963 4.490274 6.258229 4.348432 0.000000 9.490505 8.394646 6.014674 9.960835 7.436006 9.468961 6.291507 7.601106 5.416543 6.436968 3.934963 6.312840 7.649857 3.440640 3.444055 7.434168 5.617744 6.585805 2.181038 2.180977 7.877496 6.201623 9.024836 7.326535 1.095485 4.344145 4.350038 8.132162 4.924249 6.037426 2.514605 2.513554 0.000000 10.466008 10.963052 0.996396 6.255793 2.383244 4.535891 5.293711 5.545444 4.007236 3.250501 4.125316 6.563816 4.456100 5.205750 3.752473 7.718569 6.896856 1.961514 5.847528 4.608537 8.971166 8.280876 4.923374 9.224261 5.596871 5.795671 3.239378 7.761647 6.265861 8.749014 6.797255 4.819511 6.415433 0.000000 7.864125 10.083675 6.226650 0.995988 4.827535 2.398338 5.097683 3.756544 5.511220 4.515030 6.960354 6.127954 3.245312 7.704759 7.822004 6.110511 7.384110 5.027150 9.091342 9.192547 7.364773 8.448180 1.956204 8.446498 9.763638 7.341177 7.552305 5.318710 7.677230 9.426512 9.755459 9.924480 10.850317 6.711675 0.000000 0.2521479 0.1221278 0.0874512 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= 268 268 269 269 269 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 15931 NPrTT= 81556 LenC2= 13113 LenP2D= 41059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.08D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 268 268 269 269 269 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1982.29995047367 -1981.30897941608 0.990971057597 -1982.25393017240 -0.944950756324 -1982.75521687264 -0.501286700239 -1982.77239707969 -0.017180207053 -1982.78563989779 -0.013242818093 -1982.78681573256 -0.001175834774 -1982.78747935079 -0.000663618232 -1982.78757754359 -0.000098192803 -1982.78759748081 -0.000019937212 -1982.78761099577 -0.000013514962 -1982.78782454353 -0.000213547766 -1982.78782437807 0.000000165467 -1982.78782454147 -0.000000163401 -1982.78782546814 -0.000000926672 -1982.78782564457 -0.000000176426 -1982.78782564710 -0.000000002532 -1982.78782564745 -0.000000000354 -1982.78782564752 -0.000000000068 -1982.78782564755 -0.000000000028 -1982.78782565 20 1.977220694209e+03 -9.432708509869e+03 3.090543755094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289609. IVT= 267440 IEndB= 267440 NGot= 939524096 MDV= 97054296 LenX= 97054296 LenY= 96972059 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34543244e+00 1.36479952e+00 -7.91132005e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.021546522 -0.002721034 0.030673933 0.037664505 -0.002265176 -0.001126928 0.019273549 0.017861113 -0.017628295 0.024201918 -0.017479795 -0.002005250 -0.008026073 0.000507450 0.007825034 -0.013863843 0.002653840 -0.001793814 0.011217658 0.011445991 0.001876043 0.007338360 -0.027716254 -0.002955300 0.002368577 0.007929176 -0.002798253 -0.002930129 -0.000540934 -0.002273506 0.005348178 0.001766640 -0.000345018 0.014647050 0.001147783 -0.000450524 -0.019619705 -0.011392664 0.004452577 0.002021499 0.000397725 0.012523555 0.001981016 0.002298020 -0.012869865 -0.001977422 -0.000208055 0.009004303 0.002161905 0.000757680 -0.015283361 -0.029918170 -0.000880050 0.012535911 0.002431878 0.004695727 0.009626957 0.001149574 0.003719602 -0.009574868 -0.013903440 0.001428493 -0.010237231 -0.004551358 0.000759222 -0.009365545 -0.027391936 -0.009804063 0.000469820 -0.014346593 0.000755835 -0.004985346 0.004767912 0.011900060 0.000783032 -0.002042224 -0.004399847 0.003940902 -0.003147613 -0.003655941 -0.003393964 -0.001202536 -0.000674201 0.003547918 -0.004264410 -0.000244263 -0.002594132 0.004777895 -0.000260290 -0.002380725 0.001483187 0.002466274 0.005639662 0.000694902 0.003066631 -0.005541372 0.002533711 0.006130655 0.000186489 -0.009893396 0.003305172 0.003788236 -0.010530946 -0.002750521 0.000728924 0.037664505 0.010294465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1982.82424196367 -1982.82458771734 -0.000345753668 -1982.82458692288 0.000000794460 -1982.82458940512 -0.000002482237 -1982.82468817978 -0.000098774664 -1982.82468717450 0.000001005280 -1982.82468851272 -0.000001338216 -1982.82468878900 -0.000000276276 -1982.82468890884 -0.000000119843 -1982.82468891604 -0.000000007203 -1982.82468891633 -0.000000000290 -1982.82468891627 0.000000000058 -1982.82468891627 0.000000000009 -1982.82468892 13 1.975360870632e+03 -9.310064292387e+03 3.030205992557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289609. IVT= 267440 IEndB= 267440 NGot= 939524096 MDV= 97054296 LenX= 97054296 LenY= 96972059 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725265 -100.723544 -18.820473 -18.816376 -18.774928 -18.774055 -14.119639 -14.059584 -10.053759 -10.051197 -9.998177 -9.996946 -9.991274 -9.989623 -9.970960 -9.952410 -9.949921 -9.949560 -9.947577 -9.946948 -9.933324 -9.931004 -9.929829 -9.929288 -9.928866 -9.204158 -9.202438 -7.030318 -7.028666 -7.016138 -7.015441 -7.014384 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74385 1.22400 0.97490 1.00979 1.09453 0.92131 1.80037 1.79136 1.79550 0.22720 0.22832 0.22804 0.89642 0.77731 0.82951 0.88608 0.74282 0.82435 0.74384 1.22400 0.97485 1.00990 1.09384 0.92078 1.78120 1.80306 1.80300 0.22893 0.22727 0.22737 0.64994 0.92775 0.92592 0.54199 0.95209 0.95689 1.13238 0.85935 0.95412 0.89883 1.14897 1.11380 1.17834 0.37778 0.34530 0.41480 1.13238 0.85934 0.95689 0.89427 1.18560 1.04219 1.21241 0.40165 0.26416 0.45010 1.13256 0.85911 0.97936 0.86398 1.11263 1.16867 1.08562 0.28177 0.41301 0.31548 1.13256 0.85912 0.97868 0.86579 1.06761 1.24288 1.05646 0.23482 0.43635 0.34840 1.15929 0.83083 0.83388 0.76717 0.98273 0.94496 1.11602 0.16309 0.11874 0.42059 1.16008 0.82986 0.91115 0.85628 0.92261 0.99097 0.89941 0.04178 0.13596 0.27156 1.17435 0.81384 0.75857 0.37697 0.87805 0.87108 0.82567 -0.07777 -0.09785 0.21203 1.17423 0.81387 0.74409 0.50853 0.89642 0.89399 0.85568 -0.03545 -0.05352 0.22851 1.17430 0.81389 0.74988 0.43883 0.84920 0.87521 0.89515 0.10844 -0.08386 -0.11798 1.17434 0.81410 0.76559 0.29605 0.79752 0.90848 0.88184 -0.07951 -0.01361 -0.01734 1.17429 0.81387 0.76495 0.41150 0.86447 0.90525 0.83707 -0.01925 0.05497 0.21836 1.17439 0.81394 0.75292 0.55414 0.80891 0.91410 0.88450 0.17070 0.09915 0.18364 1.17440 0.81398 0.75597 0.56330 0.82182 0.89928 0.88552 0.18902 0.05684 0.20120 1.17434 0.81400 0.75233 0.55307 0.91024 0.87080 0.84824 0.04526 0.18211 0.20810 1.17435 0.81406 0.75458 0.53065 0.91511 0.87127 0.84031 0.06530 0.17770 0.19374 1.17460 0.81380 0.79835 0.29111 0.88472 0.78403 0.77826 0.14135 0.14613 0.09091 1.17441 0.81414 0.75535 0.52803 0.81913 0.89727 0.88982 0.21127 0.02004 0.11775 1.17441 0.81414 0.75481 0.53133 0.81114 0.90631 0.88935 0.14862 0.08169 0.12459 1.17444 0.81393 0.74006 0.68814 0.91803 0.80687 0.82575 -0.04620 0.04874 0.08467 1.17438 0.81408 0.75419 0.52770 0.92415 0.85101 0.84229 0.02550 0.11602 0.15741 1.17458 0.81385 0.80212 0.24273 0.87849 0.81507 0.76058 0.12811 0.12565 0.12915 1.17445 0.81395 0.74202 0.68563 0.76970 0.89499 0.88375 -0.04446 0.09096 0.11734 1.17443 0.81415 0.75719 0.54074 0.80836 0.92086 0.86829 0.16701 0.15120 0.03084 0.51505 0.22913 0.51174 0.21025 0.50342 0.18410 0.51163 0.20746 0.50975 0.22641 0.51504 0.24820 0.51521 0.24914 0.51498 0.24811 0.47127 0.14330 0.47250 0.14015 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.004353 0.007382 -0.423673 -0.399003 -0.212186 -0.222687 -0.337318 -0.019670 0.265062 -0.026359 0.296946 0.472532 -0.025487 -0.356391 -0.361339 -0.358500 -0.337063 0.096746 -0.227220 -0.236387 -0.054437 -0.186723 0.129668 -0.128331 -0.233069 0.255813 0.278006 0.312481 0.280911 0.263840 0.236763 0.235657 0.236906 0.385424 0.387354 0.00000 7.12455147e-01 1.76800607e+00 -5.81884258e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8109 4.4938 -1.4790 5.0657 -175.1620 -139.4979 -153.4714 6.7512 0.8330 -6.5152 -19.1183 16.5459 2.5724 6.7512 0.8330 -6.5152 -208.0211 152.0681 -30.1498 -129.1127 89.0144 -36.9016 -63.8107 53.5648 -13.1455 33.1053 -9640.1731 -4358.0175 -795.5316 659.0075 -221.2005 976.4852 315.9045 -211.2351 431.1987 -2113.3077 -1655.0533 -909.2836 20.3534 -79.7682 227.8282 0 -1982.8246889 7.04E-9 5.918E-5 -14.2139655,12.3014654,1.9125001,5.0193518,0.6193188,-4.8438901 C01 [X(C17H10Cl2N2O4)] 0.7124551 1.7680061 -0.5818843 @ -0.000042897 0.000088803 -0.000071382 -0.000092516 0.000004927 0.000008212 0.000021980 0.000034682 -0.000039522 0.000004550 0.000013477 -0.000024335 -0.000031668 -0.000012177 0.000035046 -0.000078220 0.000030902 -0.000051055 0.000079491 0.000061672 0.000134355 -0.000137385 0.000021514 -0.000048062 0.000014613 0.000012935 -0.000082582 -0.000154634 0.000063637 -0.000053779 -0.000013711 -0.000002516 -0.000023963 -0.000109479 -0.000043958 0.000021236 0.000216954 -0.000225875 0.000042345 0.000018682 0.000001598 0.000033462 0.000011308 -0.000017510 0.000008289 0.000031677 0.000084731 -0.000080254 0.000059141 0.000018089 -0.000022894 0.000014336 -0.000001907 0.000012028 0.000000012 -0.000022613 0.000021612 0.000007955 0.000011489 -0.000006943 0.000026427 -0.000172455 0.000142771 -0.000065114 0.000002679 0.000013607 0.000059731 -0.000001173 0.000092653 0.000170843 0.000028936 -0.000053135 -0.000004914 0.000016363 -0.000014996 0.000003831 -0.000011158 0.000002503 -0.000011856 -0.000001197 -0.000007731 -0.000003162 -0.000015645 0.000016499 0.000013596 0.000007141 -0.000006737 0.000007213 0.000005786 -0.000009585 0.000005676 0.000003502 0.000002085 -0.000007340 0.000002879 -0.000004375 0.000002814 0.000010753 0.000000483 -0.000007267 0.000000213 0.000012556 -0.000010666 0.000001472 0.000001585 367.09889999999973 AuxInfo=1/0/N:25,19,20,14,15,17,22,16,11,12,24,21,10,13,9,18,23,2,1,8,7,3,5,4,6/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1,25.1/rA:35ClClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s9;s9;s7;s8s10;s11;s11;s12;s12;s3s5s10;s14;s15;s1s16;s17;s4s6s13;s2s21s22;s19s20;s14;s15;s16;s17;s22;s19;s20;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000178903 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H10Cl2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.09889999999973 0 1 AuxInfo=1/0/N:25,19,20,14,15,17,22,16,11,12,24,21,10,13,9,18,23,2,1,8,7,3,5,4,6/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1,25.1/rA:35ClClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s9;s9;s7;s8s10;s11;s11;s12;s12;s3s5s10;s14;s15;s1s16;s17;s4s6s13;s2s21s22;s19s20;s14;s15;s16;s17;s22;s19;s20;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19171.inp" -scrdir="/scratch/" chk=000178903-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 000178903 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000233 0.000067 0.023304 0.006660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.101009e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2321.6726384276 286 664 286 96 96 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.09889999999973 AuxInfo=1/0/N:25,19,20,14,15,17,22,16,11,12,24,21,10,13,9,18,23,2,1,8,7,3,5,4,6/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1,25.1/rA:35ClClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s9;s9;s7;s8s10;s11;s11;s12;s12;s3s5s10;s14;s15;s1s16;s17;s4s6s13;s2s21s22;s19s20;s14;s15;s16;s17;s22;s19;s20;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.290955 0.000000 9.541281 10.003185 0.000000 7.051834 9.189166 5.673953 0.000000 9.380849 10.566538 2.322375 4.398701 0.000000 8.741155 10.310156 4.130561 2.327510 3.093830 0.000000 5.203497 6.059972 4.349295 4.133785 4.568115 4.556018 0.000000 5.335249 6.786586 4.666635 2.795166 4.371656 3.586874 1.393816 0.000000 6.505068 7.065329 3.072335 4.614108 3.635190 4.393559 1.405417 2.330986 0.000000 7.327739 8.264675 2.397987 3.733395 2.429498 3.097212 2.238539 2.316396 1.412307 0.000000 7.048318 7.057854 3.295360 6.065695 4.343593 5.716542 2.540309 3.733875 1.481664 2.634070 0.000000 4.088501 4.622737 5.602689 5.160188 5.975309 5.877141 1.437734 2.417612 2.575949 3.654245 3.151452 0.000000 6.664123 8.062002 3.674146 2.388794 3.121567 2.425460 2.176464 1.361618 2.274914 1.436712 3.733119 3.528628 0.000000 6.696901 6.639524 4.490137 6.762972 5.182982 6.756042 3.141675 4.393186 2.511506 3.689029 1.422511 3.337669 4.609361 0.000000 8.228957 7.847601 3.024736 7.000356 4.742320 6.234673 3.678873 4.794135 2.525501 3.351048 1.419383 4.251154 4.612861 2.451984 0.000000 2.767340 4.122837 6.782455 5.168139 6.795433 6.403320 2.442860 2.826067 3.751762 4.617460 4.425432 1.413643 4.132080 4.365610 5.618603 0.000000 4.631425 4.098288 5.931103 6.436777 6.768427 6.871227 2.487451 3.653084 3.142997 4.423819 3.163331 1.414434 4.606080 3.302001 3.926998 2.457006 0.000000 8.755540 9.648554 1.404358 4.445225 1.249967 3.160391 3.686200 3.726026 2.604276 1.479608 3.305493 5.072886 2.585938 4.350121 3.621895 6.059332 5.720847 0.000000 7.604396 7.070797 5.261463 8.159207 6.193873 8.032273 4.496306 5.786299 3.808144 4.942823 2.457560 4.510544 5.973901 1.410073 2.829200 5.507640 4.136689 5.385414 0.000000 8.977198 8.207988 4.088830 8.358123 5.834905 7.602217 4.884647 6.095339 3.816936 4.697892 2.453946 5.218357 5.977604 2.824174 1.411976 6.540898 4.644861 4.820703 2.446672 0.000000 1.807792 2.814679 8.021200 6.457164 8.167645 7.761792 3.733091 4.199452 4.967635 5.955451 5.400196 2.434157 5.520579 5.150164 6.500968 1.406328 2.823908 7.392002 6.066998 7.243025 0.000000 4.119496 2.777313 7.321867 7.507902 8.146599 8.153058 3.764323 4.794469 4.529822 5.809519 4.432167 2.436602 5.884191 4.289637 5.120735 2.825448 1.408296 7.120552 4.861872 5.601656 2.441305 0.000000 7.530622 9.237702 4.337996 1.395319 3.281273 1.251450 3.600947 2.478143 3.718727 2.611153 5.146301 4.860630 1.482829 6.041967 5.907117 5.249421 5.983337 3.186476 7.393360 7.285533 6.613545 7.209387 0.000000 2.812035 1.807152 8.260954 7.523318 8.768736 8.549205 4.252914 5.019368 5.287572 6.461953 5.407631 2.815854 6.270961 5.120545 6.297373 2.447030 2.446149 7.856318 5.785872 6.842371 1.412366 1.410392 7.485736 0.000000 8.701507 7.849448 5.100644 8.872811 6.483718 8.407475 5.220133 6.516353 4.321063 5.359051 2.839478 5.330411 6.557202 2.448283 2.451637 6.497974 4.738294 5.588129 1.415073 1.413948 7.056162 5.487745 7.939407 6.615774 0.000000 5.950994 6.287312 5.073502 6.377397 5.318291 6.722811 2.962543 4.086919 2.721535 3.821728 2.184407 3.044001 4.463415 1.095659 3.445280 3.773072 3.339659 4.635683 2.174253 3.919754 4.569220 4.217904 5.861559 4.760913 3.440034 0.000000 8.710299 8.395817 2.488966 6.810721 4.527422 5.755557 3.901293 4.813552 2.737215 3.216354 2.174837 4.636822 4.463436 3.440461 1.093044 6.028906 4.372043 3.341397 3.922146 2.180610 6.979167 5.621715 5.606761 6.813548 3.444219 4.345772 0.000000 2.897895 4.992530 6.870951 4.402695 6.523698 5.935670 2.649725 2.525665 3.975787 4.549778 4.880863 2.174415 3.802263 4.863001 6.153178 1.092244 3.443009 5.956726 6.107122 7.173321 2.177996 3.917455 4.715904 3.440733 7.158415 4.150422 6.507726 0.000000 5.722866 4.944135 5.319140 6.756196 6.494773 6.818050 2.741363 3.999083 2.918271 4.217677 2.644374 2.186934 4.686970 3.050679 3.068783 3.450203 1.091761 5.353662 3.737845 3.746755 3.915409 2.167147 6.086859 3.431546 4.041928 3.442661 3.465304 4.349496 0.000000 4.978868 2.887449 7.811182 8.495181 8.868092 8.983165 4.657023 5.754756 5.234567 6.554295 4.907569 3.431548 6.765659 4.751093 5.346870 3.918697 2.174674 7.781875 5.049810 5.606148 3.428550 1.093349 8.110258 2.167082 5.468313 4.855781 5.847857 5.010643 2.498927 0.000000 7.637836 7.064822 6.252848 8.808683 6.978959 8.869005 5.204902 6.466467 4.682119 5.813071 3.447385 5.053640 6.746308 2.172056 3.924270 5.845476 4.701998 6.275180 1.095116 3.440855 6.247960 5.196705 8.157183 5.954080 2.181540 2.498269 5.017164 6.432004 4.480817 5.356750 0.000000 9.936947 8.983837 4.432619 9.135773 6.410139 8.170094 5.793209 6.953006 4.695611 5.442256 3.443395 6.144529 6.753604 3.919443 2.172499 7.501218 5.477525 5.401441 3.440606 1.095273 8.173827 6.380321 7.984858 7.687913 2.179706 5.015013 2.507335 8.155963 4.490274 6.258230 4.348432 0.000000 9.490505 8.394646 6.014675 9.960834 7.436007 9.468961 6.291507 7.601107 5.416542 6.436969 3.934964 6.312840 7.649858 3.440640 3.444055 7.434168 5.617744 6.585805 2.181038 2.180977 7.877496 6.201623 9.024836 7.326534 1.095486 4.344145 4.350038 8.132162 4.924249 6.037426 2.514606 2.513554 0.000000 10.466008 10.963052 0.996396 6.255792 2.383244 4.535890 5.293712 5.545444 4.007236 3.250501 4.125316 6.563816 4.456100 5.205751 3.752473 7.718569 6.896856 1.961514 5.847528 4.608537 8.971165 8.280875 4.923374 9.224261 5.596871 5.795671 3.239378 7.761647 6.265861 8.749015 6.797256 4.819511 6.415433 0.000000 7.864125 10.083675 6.226650 0.995988 4.827534 2.398339 5.097683 3.756543 5.511220 4.515029 6.960353 6.127954 3.245311 7.704759 7.822004 6.110510 7.384110 5.027150 9.091343 9.192547 7.364772 8.448180 1.956204 8.446498 9.763637 7.341177 7.552305 5.318710 7.677230 9.426512 9.755459 9.924481 10.850317 6.711674 0.000000 C17H10Cl2N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.09889999999973 AuxInfo=1/0/N:25,19,20,14,15,17,22,16,11,12,24,21,10,13,9,18,23,2,1,8,7,3,5,4,6/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,23.1,25.1/rA:35ClClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s9;s9;s7;s8s10;s11;s11;s12;s12;s3s5s10;s14;s15;s1s16;s17;s4s6s13;s2s21s22;s19s20;s14;s15;s16;s17;s22;s19;s20;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2521479 0.1221278 0.0874512 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= 15931 NPrTT= 81556 LenC2= 13113 LenP2D= 41059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.08D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 268 269 269 269 270 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1982.36896737509 -1981.55948755690 0.809479818190 -1982.31310066020 -0.753613103303 -1982.77848318423 -0.465382524030 -1982.79064688890 -0.012163704667 -1982.82143466711 -0.030787778211 -1982.82388966313 -0.002454996017 -1982.82446036866 -0.000570705537 -1982.82455990603 -0.000099537363 -1982.82457718918 -0.000017283154 -1982.82457937537 -0.000002186193 -1982.82468016787 -0.000100792491 -1982.82468031819 -0.000000150321 -1982.82468015891 0.000000159276 -1982.82468071724 -0.000000558326 -1982.82468077385 -0.000000056612 -1982.82468077517 -0.000000001320 -1982.82468077535 -0.000000000181 -1982.82468077544 -0.000000000085 -1982.82468077543 0.000000000003 -1982.82468078 20 1.975360932869e+03 -9.310064612919e+03 3.030206360847e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290073. IVT= 267904 IEndB= 267904 NGot= 939524096 MDV= 97053832 LenX= 97053832 LenY= 96971595 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= 41041 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854032865. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 7.02D+02 1.49D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 2.83D+02 3.54D+00. 105 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.30D+00 1.29D-01. 105 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 2.94D-03 6.14D-03. 99 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 6.95D-07 6.29D-05. 27 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 9.31D-11 7.91D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 2.53D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 549 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.929 8.686 273.094 17.343 -20.348 133.354 583.591 19.360 515.700 57.596 -74.704 269.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4287.900S 2017-09-12T20:44:25.000+02:00 -100.72526 -100.72354 -18.82047 -18.81637 -18.77493 -18.77404 -14.11964 -14.05957 -10.05376 -10.05119 -9.99817 -9.99695 -9.99127 -9.98963 -9.97095 -9.95241 -9.94993 -9.94955 -9.94758 -9.94694 -9.93333 -9.93101 -9.92984 -9.92929 -9.92887 -9.20416 -9.20243 -7.03032 -7.02866 -7.01614 -7.01544 -7.01437 -7.01367 -1.02685 -1.02421 -1.00419 -0.94602 -0.94333 -0.85574 -0.82657 -0.80864 -0.79566 -0.77684 -0.76627 -0.71009 -0.70306 -0.69914 -0.69549 -0.64967 -0.63482 -0.59271 -0.58968 -0.57270 -0.56961 -0.54118 -0.53756 -0.51118 -0.48937 -0.47798 -0.46596 -0.46402 -0.45562 -0.43545 -0.43313 -0.42634 -0.42085 -0.41970 -0.41532 -0.41444 -0.40479 -0.39879 -0.39464 -0.38692 -0.38395 -0.37606 -0.36032 -0.35482 -0.34657 -0.34215 -0.33388 -0.32546 -0.32102 -0.31516 -0.29678 -0.28683 -0.28470 -0.28104 -0.27772 -0.27298 -0.26613 -0.25304 -0.24957 -0.24761 -0.24118 -0.23476 -0.22991 -0.10325 -0.09589 -0.07679 -0.06809 -0.05898 -0.05757 -0.05337 -0.02552 0.00082 0.02415 0.03553 0.04300 0.05919 0.06554 0.07865 0.08204 0.10696 0.10967 0.11291 0.12154 0.12368 0.12788 0.13551 0.13707 0.14575 0.15102 0.15474 0.16149 0.17333 0.18310 0.19083 0.20032 0.20322 0.21745 0.22358 0.23195 0.23693 0.24330 0.25153 0.26430 0.26538 0.27019 0.27594 0.27929 0.28824 0.29402 0.30018 0.30215 0.31088 0.31375 0.31798 0.32280 0.32960 0.33170 0.33741 0.34205 0.34505 0.35096 0.35163 0.35593 0.35939 0.36837 0.36982 0.37787 0.38142 0.38798 0.39341 0.39661 0.40757 0.41806 0.41864 0.42458 0.42970 0.44006 0.44565 0.45247 0.46052 0.46621 0.47892 0.48124 0.49077 0.49301 0.50364 0.51367 0.53034 0.53511 0.55228 0.56162 0.57013 0.58454 0.59393 0.59757 0.59854 0.60611 0.61010 0.61737 0.62091 0.63122 0.63952 0.64420 0.65277 0.66312 0.66650 0.67062 0.69598 0.69976 0.70891 0.71738 0.72555 0.73608 0.75011 0.76411 0.77393 0.79298 0.80333 0.81940 0.83356 0.83923 0.86122 0.86867 0.87885 0.88742 0.89815 0.90064 0.91843 0.92788 0.94549 0.95874 0.96283 0.96635 0.98268 0.99674 1.01009 1.01834 1.04713 1.06507 1.07175 1.08314 1.10230 1.11815 1.13668 1.15085 1.16295 1.17702 1.20313 1.24360 1.25756 1.31524 1.35004 1.41825 1.47464 1.48675 1.50376 1.56643 1.59755 1.68242 1.74892 5.83812 5.84093 5.87474 5.88071 5.90319 5.94044 8.73247 8.89127 22.21829 22.27403 22.41735 22.48562 22.49626 22.52271 22.53380 22.53909 22.56796 22.60064 22.60308 22.64932 22.65586 22.66895 22.73994 22.74548 22.75526 31.47171 31.51737 41.43879 41.44874 41.52536 41.54583 217.62849 217.80471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.004363 0.007379 -0.423691 -0.399033 -0.212206 -0.222714 -0.337365 -0.019662 0.265143 -0.026496 0.296705 0.472411 -0.025407 -0.356316 -0.361255 -0.358549 -0.336857 0.096805 -0.227205 -0.236353 -0.054494 -0.186721 0.129784 -0.128297 -0.233083 0.255779 0.278025 0.312508 0.280895 0.263829 0.236747 0.235654 0.236921 0.385412 0.387346 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O O O N N C C C C C C C C C C C C C C C C C 0.004363 0.007379 -0.038279 -0.011687 -0.212206 -0.222714 -0.337365 -0.019662 0.265143 -0.026496 0.296705 0.472411 -0.025407 -0.100536 -0.083231 -0.046042 -0.055962 0.096805 0.009542 -0.000700 -0.054494 0.077108 0.129784 -0.128297 0.003837 0.00000 1.72947341e-01 1.97309205e+00 -2.22320738e-01 3.20928888e+02 8.68552162e+00 2.73093667e+02 1.73426826e+01 -2.03476581e+01 1.33354011e+02 -5.3000 -0.0022 -0.0012 -0.0002 2.4453 3.4428 22.8257 24.3577 32.8800 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6982 24.3508 32.8789 42.8618 51.2644 60.0672 66.3047 94.9982 122.5135 133.9639 152.6649 162.6960 177.0847 181.3690 212.8668 226.0970 241.5721 268.5858 296.1629 328.6756 369.3669 383.4999 405.6125 417.2986 423.6680 446.6739 449.8223 494.8650 511.6714 547.2915 565.0522 582.8888 592.0753 614.0638 632.4784 643.1467 655.2207 663.1694 677.0762 688.2693 695.3380 703.7372 724.8329 745.9001 768.3403 790.6449 812.2859 822.1673 856.9239 888.4987 933.5200 945.9606 961.6322 981.6323 986.0475 989.8063 1002.7160 1003.0512 1029.2807 1035.2770 1075.6850 1089.5014 1119.7514 1126.4862 1148.6167 1157.9841 1176.6038 1196.6569 1239.1695 1252.2772 1271.3334 1321.7439 1330.8609 1344.0359 1369.3432 1374.4147 1391.3462 1413.7000 1434.9925 1458.9012 1472.7719 1482.1575 1535.9745 1576.0728 1583.4670 1595.8770 1613.8714 1644.9184 1666.1247 3131.4329 3138.8423 3151.6183 3166.2854 3168.2827 3181.4872 3187.5368 3189.7221 3507.3700 3514.3345 8.9297 10.7105 8.7370 8.9856 5.7647 5.3765 8.5763 7.7920 7.1964 8.7899 6.6796 9.6038 9.5843 9.2797 7.6235 9.0633 7.8076 9.4287 6.3859 8.3815 6.8391 8.1382 2.8459 7.1030 6.1163 3.6604 7.2190 5.4048 5.3830 3.2278 3.3432 2.5751 1.6332 6.1297 4.4782 3.9544 2.9625 6.6792 6.2822 5.3806 3.8212 1.9451 7.0835 5.0064 2.7762 6.7259 1.4020 5.5448 1.2454 1.4656 1.4168 1.3485 8.3128 1.6630 4.6454 5.2203 3.8596 1.4794 2.8441 2.7382 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