Gaussian 09 GINC-KIMIK2066 CBGUSER 000147671 EM64L-G09RevD.01 23-Jul-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 317.6391999999998 0 1 AuxInfo=1/0/N:22,19,21,23,20,12,17,16,9,11,7,18,15,10,8,13,14,1,6,5,2,3,4/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:37ClOO1O1ONC3C3C3C3C3C3C3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s10;s7s9;s3s7s11;s4s8s10;s2s8;s6s9;s9s15;s5s10;s11;s6;s18;s19s21;s1s20;s12;s16;s16;s17;s19;s6;s20;s20;s21;s22;s2;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1109.inp" -scrdir="/scratch/" chk=000147671.chk nprocshared=4 mem=3GB #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 000147671 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 35 16 16 16 16 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 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 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 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 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 R38 R39 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 15 16 16 17 18 19 19 20 20 20 21 21 22 23 23 23 15 34 13 14 18 37 16 20 29 8 12 13 14 15 12 16 17 11 14 18 13 19 24 17 25 26 27 21 22 28 23 30 31 22 32 33 35 36 1.7798 1.3637 0.9723 1.2249 1.2243 1.3636 0.9687 1.4409 1.4623 1.0201 1.3965 1.4 1.4771 1.4772 1.3999 1.3952 1.4915 1.3935 1.3965 1.4771 1.4 1.4771 1.4 1.0874 1.3952 1.0984 1.0983 1.0879 1.3952 1.3951 1.0866 1.5209 1.0968 1.0971 1.3934 1.0868 1.0862 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 A65 15 18 16 16 20 8 8 12 7 7 14 12 12 16 11 11 14 10 10 13 7 7 9 3 3 7 4 4 8 2 2 8 6 6 6 9 9 25 9 9 15 5 5 10 11 11 22 6 6 6 23 23 30 18 18 22 19 19 21 1 1 1 20 20 35 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 34 37 20 29 29 12 13 13 14 15 15 16 17 17 14 18 18 13 19 19 9 24 24 7 11 11 8 10 10 8 17 17 9 25 26 25 26 26 15 27 27 10 21 21 22 28 28 23 30 31 30 31 31 22 32 32 21 33 33 20 35 36 35 36 36 109.6894 110.8308 111.5534 109.9601 109.1436 119.9101 120.4791 119.6108 120.4756 119.9181 119.6063 119.9479 120.0927 119.9594 120.4791 119.9118 119.609 120.4787 119.9162 119.6051 119.991 120.5847 119.4242 120.489 120.4665 119.0444 120.4784 120.4786 119.043 123.011 117.0046 119.9844 112.3333 110.6207 110.3478 108.9673 108.7567 105.5708 120.1037 119.6817 120.2145 123.0081 117.0051 119.9869 119.9813 121.3339 118.6848 109.9967 109.7073 110.0831 109.5085 109.5738 107.9391 120.0989 120.4176 119.4835 120.1048 119.9315 119.9637 110.2851 107.5238 107.5183 111.3722 111.4523 108.5268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 34 34 37 37 20 20 20 29 29 29 16 16 16 29 29 29 12 12 13 13 8 8 13 13 8 8 12 12 7 7 15 15 7 7 14 14 16 16 17 17 12 12 12 17 17 17 12 12 16 16 14 14 18 18 11 11 18 18 11 11 14 14 10 10 19 19 10 10 13 13 2 2 8 8 5 5 10 10 11 11 28 28 6 6 6 30 30 30 31 31 31 18 18 32 32 2 2 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 15 15 18 18 16 16 16 16 16 16 20 20 20 20 20 20 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 16 16 17 17 17 17 11 11 11 11 14 14 14 14 18 18 18 18 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 22 8 17 10 21 9 25 26 9 25 26 23 30 31 23 30 31 14 15 14 15 9 24 9 24 3 11 3 11 4 10 4 10 2 17 2 17 7 24 7 24 6 25 26 6 25 26 15 27 15 27 13 19 13 19 4 8 4 8 5 21 5 21 3 7 3 7 22 28 22 28 9 27 9 27 22 32 22 32 21 33 21 33 1 35 36 1 35 36 1 35 36 19 33 19 33 -179.9796 0.015 0.0602 -179.9503 -179.5002 58.4928 -57.9589 59.2628 -62.7442 -179.1958 -178.9177 60.5629 -58.0775 -57.2071 -177.7264 63.6331 179.9854 0.0045 -0.0315 179.9876 0.0032 179.8833 -179.9801 -0.0999 179.9471 0.0303 -0.0698 -179.9866 179.9656 0.018 -0.0535 179.999 179.9807 -0.0137 -0.0003 -179.9948 -179.9756 0.1428 -0.0017 -179.8832 -90.0042 32.9378 147.5498 90.0218 -147.0362 -32.4242 -0.0076 179.8936 179.9664 -0.1324 0.0025 -179.9623 179.9607 -0.0042 -179.9507 -0.0032 0.091 -179.9615 -179.9842 0.0266 -0.0256 179.9851 -179.9323 -0.0155 0.0326 179.9494 -0.0159 179.9942 -179.9811 0.0291 -179.9795 0.1198 0.0152 -179.8854 179.9812 -0.0013 -0.0289 179.9886 0.0136 -179.9891 -179.9962 0.001 -179.3283 -60.0297 61.3284 -58.6891 60.6096 -178.0323 59.5258 178.8244 -59.8174 0.0088 -179.9885 179.9914 -0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 222 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 11726 LenP2D= 37187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.28D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00173 0.00487 0.00714 0.01104 0.01400 0.01609 0.01671 0.01767 0.01810 0.01842 0.01902 0.02076 0.02117 0.02120 0.02124 0.02132 0.02138 0.02143 0.02158 0.02161 0.02167 0.02171 0.02219 0.02346 0.02850 0.04514 0.04586 0.05029 0.05327 0.05721 0.05812 0.06728 0.08777 0.09947 0.10047 0.12021 0.12479 0.13528 0.15122 0.15886 0.15992 0.15999 0.16001 0.16004 0.16070 0.16165 0.18617 0.20711 0.22018 0.22153 0.22302 0.22431 0.22749 0.23545 0.23667 0.23688 0.24477 0.24979 0.24998 0.25015 0.25113 0.25419 0.25946 0.27229 0.30247 0.30976 0.32306 0.33567 0.33866 0.33933 0.34010 0.34062 0.34225 0.34287 0.34337 0.34711 0.35082 0.35112 0.35174 0.35204 0.35257 0.36035 0.37017 0.39335 0.40066 0.40792 0.41858 0.42352 0.43166 0.44389 0.44970 0.45678 0.45833 0.46037 0.46561 0.46722 0.46964 0.49832 0.52675 0.53215 0.64697 0.83965 0.87020 0.92837 RFO step: Lambda=-2.02758900D-07. 1 2 3 0.00116865 0.00000136 0.00000000 0.00000058 0.00000012 0.00000012 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 R38 R39 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 A58 A59 A60 A61 A62 A63 A64 A65 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.56987 2.62838 1.87550 2.40597 2.45275 2.58929 1.97177 2.79319 2.79562 1.94522 2.71266 2.66373 2.84060 2.79528 2.70598 2.67068 2.87992 2.66215 2.70034 2.78572 2.71969 2.81277 2.66365 2.06954 2.67855 2.10848 2.09647 2.07492 2.68800 2.67878 2.06670 2.89730 2.08869 2.10502 2.65536 2.06689 2.06931 2.07662 2.08161 1.92300 1.85513 2.01800 1.94494 1.95438 2.11808 2.12132 2.04379 2.08940 2.04555 2.14823 2.10365 2.07289 2.10640 2.13051 2.07474 2.07794 2.09353 2.10538 2.08428 2.10734 2.05528 2.12057 2.10526 2.12208 2.05585 2.13137 2.07607 2.07574 2.08493 2.09203 2.10622 1.95961 1.98105 1.87257 1.89875 1.89714 1.84974 2.11625 2.05967 2.10726 2.12509 2.06609 2.09200 2.09134 2.06851 2.12333 1.89483 1.89218 1.98914 1.90344 1.91352 1.86918 2.09504 2.06107 2.12707 2.10787 2.09103 2.08429 1.91213 1.85764 1.83974 1.95163 1.96573 1.93034 -3.13132 0.00974 0.00023 3.14157 -2.94508 1.17563 -0.86178 1.08031 -1.08217 -3.11958 2.84359 0.77796 -1.30159 -1.18640 3.03116 0.95160 -3.13477 0.00315 0.00235 3.14027 -0.00714 3.13356 3.13873 -0.00375 -3.13773 0.00313 -0.00043 3.14043 3.13706 -0.00602 -0.00063 3.13946 3.13935 -0.00170 -0.00605 3.13609 -3.10878 0.03373 0.00942 -3.13125 -2.64482 -0.43718 1.56949 0.52061 2.72826 -1.54826 -0.00802 3.13225 3.11014 -0.03277 0.00129 -3.14106 -3.13922 0.00162 -3.13877 0.00427 0.00174 -3.13841 3.13917 -0.00217 -0.00138 3.14047 3.13593 -0.00492 -0.00492 3.13741 -0.00014 -3.14159 3.14070 -0.00075 -3.13678 0.00617 0.00427 -3.13596 -3.14008 0.00115 0.00126 -3.14069 -0.00081 3.14104 3.14063 -0.00071 3.10642 -1.12160 1.06486 -1.11828 0.93688 3.12334 0.92320 2.97837 -1.11836 0.00024 3.14158 -3.14098 0.00037 -0.00011 0.00002 0.00001 0.00005 -0.00002 0.00005 0.00001 0.00005 0.00003 0.00002 -0.00003 0.00003 0.00002 -0.00003 0.00004 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00007 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00005 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00005 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00009 -0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00022 -0.00006 -0.00001 -0.00002 -0.00006 0.00004 0.00006 0.00000 0.00007 -0.00007 -0.00015 0.00008 -0.00003 -0.00010 0.00006 0.00003 0.00000 0.00001 -0.00007 0.00004 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00007 0.00022 -0.00018 -0.00002 0.00008 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00007 -0.00006 0.00003 0.00004 -0.00007 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00008 0.00005 0.00000 -0.00005 0.00004 -0.00005 0.00001 -0.00001 0.00003 -0.00002 -0.00013 0.00007 0.00003 0.00018 -0.00027 0.00011 -0.00004 -0.00006 0.00010 0.00004 0.00002 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0.00027 0.00020 0.00047 -0.00081 0.00065 -0.00062 -0.00028 -0.00017 -0.00046 -0.00035 0.00069 -0.00029 0.00076 -0.00023 -0.00011 -0.00006 -0.00017 -0.00012 -0.00008 -0.00035 -0.00001 -0.00029 0.00016 0.00012 0.00005 0.00002 -0.00002 0.00007 -0.00007 0.00002 0.00030 0.00049 0.00014 0.00031 0.00051 0.00015 0.00034 0.00054 0.00019 0.00004 -0.00004 0.00008 -0.00001 3.56930 2.62839 1.87551 2.40597 2.45269 2.58931 1.97194 2.79330 2.79574 1.94527 2.71254 2.66383 2.84069 2.79523 2.70609 2.67063 2.87989 2.66226 2.70030 2.78566 2.71978 2.81279 2.66367 2.06955 2.67840 2.10846 2.09648 2.07491 2.68801 2.67876 2.06670 2.89734 2.08869 2.10503 2.65536 2.06689 2.06931 2.07663 2.08162 1.92296 1.85530 2.01750 1.94469 1.95421 2.11813 2.12134 2.04372 2.08945 2.04548 2.14824 2.10358 2.07287 2.10650 2.13061 2.07470 2.07788 2.09348 2.10543 2.08427 2.10733 2.05513 2.12073 2.10525 2.12213 2.05580 2.13147 2.07604 2.07567 2.08474 2.09216 2.10628 1.95970 1.98085 1.87260 1.89888 1.89700 1.84983 2.11625 2.05956 2.10737 2.12513 2.06607 2.09199 2.09132 2.06846 2.12341 1.89494 1.89212 1.98902 1.90347 1.91356 1.86918 2.09507 2.06102 2.12710 2.10786 2.09104 2.08428 1.91219 1.85784 1.83988 1.95150 1.96563 1.93021 -3.13129 0.00983 -0.00034 3.14089 -2.94703 1.17358 -0.86383 1.07928 -1.08329 -3.12070 2.84435 0.77866 -1.30077 -1.18661 3.03089 0.95145 -3.13543 0.00285 0.00146 3.13973 -0.00695 3.13353 3.13915 -0.00356 -3.13818 0.00365 -0.00111 3.14072 3.13676 -0.00501 -0.00131 3.14010 3.13962 -0.00149 -0.00541 3.13666 -3.10868 0.03407 0.00943 -3.13100 -2.64534 -0.43780 1.56897 0.52019 2.72773 -1.54869 -0.00813 3.13241 3.10995 -0.03270 0.00174 -3.14067 -3.13895 0.00182 -3.13830 0.00346 0.00239 -3.13903 3.13888 -0.00234 -0.00184 3.14012 3.13662 -0.00521 -0.00416 3.13719 -0.00026 3.14154 3.14052 -0.00087 -3.13686 0.00582 0.00426 -3.13625 -3.13992 0.00127 0.00131 -3.14068 -0.00082 3.14111 3.14056 -0.00069 3.10672 -1.12110 1.06499 -1.11797 0.93739 3.12349 0.92355 2.97891 -1.11817 0.00028 3.14154 -3.14089 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000020 0.007698 0.001168 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.854087e-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 R38 R39 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 15 16 16 17 18 19 19 20 20 20 21 21 22 23 23 23 15 34 13 14 18 37 16 20 29 8 12 13 14 15 12 16 17 11 14 18 13 19 24 17 25 26 27 21 22 28 23 30 31 22 32 33 35 36 1.8891 1.3909 0.9925 1.2732 1.2979 1.3702 1.0434 1.4781 1.4794 1.0294 1.4355 1.4096 1.5032 1.4792 1.4319 1.4133 1.524 1.4087 1.429 1.4741 1.4392 1.4885 1.4095 1.0952 1.4174 1.1158 1.1094 1.098 1.4224 1.4175 1.0937 1.5332 1.1053 1.1139 1.4052 1.0938 1.095 1.0989 1.1015 -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 = -0.0001|-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 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 A58 A59 A60 A61 A62 A63 A64 A65 15 18 16 16 20 8 8 12 7 7 14 12 12 16 11 11 14 10 10 13 7 7 9 3 3 7 4 4 8 2 2 8 6 6 6 9 9 25 9 9 15 5 5 10 11 11 22 6 6 6 23 23 30 18 18 22 19 19 21 1 1 1 20 20 35 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 34 37 20 29 29 12 13 13 14 15 15 16 17 17 14 18 18 13 19 19 9 24 24 7 11 11 8 10 10 8 17 17 9 25 26 25 26 26 15 27 27 10 21 21 22 28 28 23 30 31 30 31 31 22 32 32 21 33 33 20 35 36 35 36 36 110.18 106.2913 115.6231 111.4366 111.9776 121.3568 121.5424 117.1003 119.7138 117.2016 123.0842 120.5305 118.768 120.6878 122.069 118.8737 119.0572 119.9506 120.6292 119.4202 120.7418 117.7586 121.4996 120.6224 121.586 117.7915 122.1188 118.9498 118.9314 119.4579 119.8646 120.6775 112.2773 113.5061 107.2905 108.7901 108.6981 105.9825 121.2523 118.0105 120.7372 121.7589 118.3782 119.8629 119.8249 118.5171 121.658 108.5656 108.4137 113.9693 109.0593 109.6365 107.0961 120.0372 118.0906 121.8722 120.7719 119.8072 119.4209 109.5568 106.4351 105.4093 111.8201 112.628 110.6002 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 34 34 37 37 20 20 20 29 29 29 16 16 16 29 29 29 12 12 13 13 8 8 13 13 8 8 12 12 7 7 15 15 7 7 14 14 16 16 17 17 12 12 12 17 17 17 12 12 16 16 14 14 18 18 11 11 18 18 11 11 14 14 10 10 19 19 10 10 13 13 2 2 8 8 5 5 10 10 11 11 28 28 6 6 6 30 30 30 31 31 31 18 18 32 2 2 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 15 15 18 18 16 16 16 16 16 16 20 20 20 20 20 20 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 16 16 17 17 17 17 11 11 11 11 14 14 14 14 18 18 18 18 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 8 17 10 21 9 25 26 9 25 26 23 30 31 23 30 31 14 15 14 15 9 24 9 24 3 11 3 11 4 10 4 10 2 17 2 17 7 24 7 24 6 25 26 6 25 26 15 27 15 27 13 19 13 19 4 8 4 8 5 21 5 21 3 7 3 7 22 28 22 28 9 27 9 27 22 32 22 32 21 33 21 33 1 35 36 1 35 36 1 35 36 19 33 19 -179.4112 0.5579 0.0133 179.9988 -168.7405 67.3584 -49.3763 61.8972 -62.004 -178.7386 162.9257 44.5741 -74.5756 -67.9758 173.6726 54.5229 -179.6093 0.1805 0.1345 179.9243 -0.4092 179.5399 179.836 -0.2149 -179.7789 0.1792 -0.0247 179.9335 179.7405 -0.3451 -0.0363 179.878 179.8713 -0.0976 -0.3466 179.6845 -178.1202 1.9326 0.5396 -179.4076 -151.5371 -25.0483 89.9253 29.829 156.3178 -88.7087 -0.4598 179.4645 178.1979 -1.8778 0.0739 -179.9694 -179.864 0.0927 -179.8384 0.2445 0.0994 -179.8177 179.8609 -0.1243 -0.0789 179.9359 179.6755 -0.2822 -0.2817 179.7606 -0.0083 180.0001 179.9486 -0.0429 -179.724 0.3537 0.2447 -179.6775 -179.9134 0.0657 0.0723 -179.9485 -0.0462 179.9682 179.9451 -0.0405 177.9848 -64.2628 61.0118 -64.073 53.6794 178.954 52.8956 170.648 -64.0774 0.0137 179.9994 -179.9646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 317.6391999999998 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10.036134 3.452339 2.198378 11.252330 4.891474 7.330199 7.908710 8.083975 0.000000 4.464498 5.082345 6.490697 7.118589 9.341382 1.029366 4.946566 5.146886 2.747467 7.527017 7.415920 3.898964 6.223254 6.539670 4.299733 2.087218 3.031020 8.875438 8.645248 2.094749 9.926443 9.818861 2.741998 4.299701 2.516226 2.973131 2.719306 8.781606 0.000000 3.002841 6.729239 7.676650 8.880774 11.120524 2.107895 6.424153 6.795603 4.023564 9.197433 8.950152 5.158767 7.624952 8.255310 5.944309 2.640902 4.539396 10.593892 10.119738 1.105286 11.598178 11.380240 2.163114 5.287547 3.078290 2.313858 4.080990 10.123765 2.983542 0.000000 2.909842 7.291100 7.736580 9.337287 11.510157 2.183650 6.688177 7.180716 4.370085 9.507987 9.165891 5.371708 7.796440 8.645165 6.430721 2.949788 5.038373 10.918935 10.277069 1.113928 11.865384 11.571877 2.177007 5.359678 2.910403 3.210966 4.680055 10.209674 2.487687 1.785045 0.000000 15.141630 7.439569 6.178309 4.854697 2.599838 11.043344 6.267878 5.976956 8.648504 3.455637 3.931049 7.647233 5.419485 4.674063 7.228797 10.108585 8.450990 2.164424 3.455683 12.466391 1.093753 2.189475 13.338365 8.036184 10.270473 10.486082 9.405919 4.374106 10.927602 12.632915 12.915025 0.000000 14.959711 8.331076 4.928787 6.127160 4.560862 10.850041 5.982979 6.282561 8.423454 3.937618 3.437010 7.162266 4.680798 5.411418 7.701193 9.712211 8.641677 3.438682 2.179848 12.176466 2.164539 1.095030 13.270733 7.203318 9.618801 10.063126 9.708801 2.535943 10.771904 12.293029 12.448899 2.520712 0.000000 7.937870 0.992472 6.829639 3.625943 6.127128 4.757961 4.415102 3.269003 3.861672 5.373756 6.156505 4.643497 5.790396 3.907431 1.967727 4.884065 2.457181 6.294106 7.553874 6.007437 7.676177 8.212696 6.119252 5.725937 5.827096 5.244772 2.276806 8.234546 4.757828 6.291073 6.907753 8.427005 9.306897 0.000000 2.439451 6.309550 9.074621 8.845026 11.290443 2.754244 7.308559 7.213965 4.923743 9.755589 9.847571 6.308720 8.719394 8.550058 6.003426 4.030548 4.738235 11.042960 11.160528 2.193334 12.231419 12.277357 1.098898 6.785433 4.782770 4.053348 3.813415 11.374526 3.185233 2.484240 3.101187 13.185890 13.283257 5.575393 0.000000 2.426501 6.769939 9.065910 9.174382 11.550338 2.741115 7.454317 7.468597 5.132621 9.941890 9.953518 6.414066 8.791548 8.810401 6.365256 4.196643 5.108652 11.242212 11.219544 2.205361 12.379471 12.362668 1.101539 6.793188 4.652681 4.611823 4.328402 11.379720 2.611292 3.101931 2.576232 13.346611 13.339594 6.122560 1.809078 0.000000 12.588382 4.198750 6.084475 1.557127 1.043414 8.704395 4.763868 3.716350 6.578868 2.430585 3.850489 6.095235 4.860886 2.274448 4.475320 8.098481 5.877978 1.941199 4.635463 10.151218 3.247583 4.390333 10.728934 6.908603 8.590359 8.498393 6.610169 5.706671 8.588333 10.373443 10.801561 3.609029 5.360790 5.129962 10.401296 10.699979 0.000000 0.6645205 0.0809746 0.0724657 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= 243 243 243 243 243 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 11567 LenP2D= 36606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.39D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 242 242 242 242 242 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1470.18114679400 -1470.15193915608 0.029207637921 -1470.43749441588 -0.285555259806 -1470.44812177622 -0.010627360339 -1470.53678947316 -0.088667696936 -1470.54173510533 -0.004945632172 -1470.54288433383 -0.001149228504 -1470.54297391491 -0.000089581082 -1470.54300557864 -0.000031663731 -1470.54300914034 -0.000003561693 -1470.54300691784 0.000002222496 -1470.54301509431 -0.000008176472 -1470.54301347154 0.000001622773 -1470.54301533346 -0.000001861917 -1470.54301536315 -0.000000029690 -1470.54301536403 -0.000000000887 -1470.54301536406 -0.000000000031 -1470.54301536404 0.000000000022 -1470.54301536412 -0.000000000074 -1470.54301536 19 1.466316164484e+03 -7.248283011028e+03 2.413712532870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.58396659e-01 -1.84246344e-01 3.13551581e-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 36 37 17 8 8 8 8 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 1 1 1 1 0.038980473 0.007594460 0.007207676 -0.025378066 -0.010631164 -0.005225353 0.023368543 0.065109775 0.010507025 -0.032816055 -0.078840374 -0.013673205 -0.034824258 0.011600692 -0.004879754 0.008865035 -0.006898058 -0.018292623 0.008068232 0.005604370 0.000821489 -0.023929551 -0.009409070 -0.004891881 0.005076800 -0.001290317 0.001308376 0.019039893 -0.012536699 0.002135372 0.000945395 0.011534376 0.001327399 -0.000713282 0.008228876 0.000394119 -0.017186606 -0.038706565 -0.006652181 0.021229193 0.064942762 0.010372258 0.016168375 -0.005741020 0.001589961 -0.004658268 -0.003847398 0.018118706 0.006649995 0.006709525 0.001960752 -0.011852927 -0.010705891 -0.003231801 0.004933413 0.012875470 0.002135827 0.002329863 -0.000756041 -0.004479284 -0.016844399 0.009339124 -0.001982502 -0.005618263 0.001386384 -0.000860758 -0.027390019 -0.007234436 -0.009065060 -0.002484801 0.006009792 0.001314339 -0.000718200 0.009565041 0.011070224 0.005405226 -0.004765187 -0.000186715 0.004963096 -0.004814903 -0.000059011 0.006929570 0.002553028 0.001496207 -0.006588416 0.004195279 -0.008378740 0.001568898 -0.004547758 0.002559862 0.007198539 0.009242372 0.009009885 -0.003536364 -0.005244570 -0.001147100 -0.004136338 0.003841557 -0.000339368 0.012825843 -0.012106557 0.000829006 -0.002277365 -0.003645059 -0.001196061 -0.002710782 0.004478763 -0.002306655 0.029117579 -0.023090577 0.002689567 0.078840374 0.016420572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1470.57664835204 -1470.57666051989 -0.000012167845 -1470.57665920624 0.000001313653 -1470.57666075502 -0.000001548784 -1470.57657302086 0.000087734159 -1470.57657678585 -0.000003764990 -1470.57657460970 0.000002176148 -1470.57657697106 -0.000002361356 -1470.57657705977 -0.000000088715 -1470.57657706031 -0.000000000533 -1470.57657706046 -0.000000000156 -1470.57657706045 0.000000000017 -1470.57657706050 -0.000000000055 -1470.57657706 13 1.464529482102e+03 -7.177335946820e+03 2.379396390395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 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. Fock matrices will be formed incrementally for 20 cycles. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.694153 -18.817626 -18.783522 -18.772633 -18.765317 -14.016101 -10.008881 -10.004743 -10.002939 -9.989660 -9.966628 -9.956116 -9.951637 -9.950317 -9.948470 -9.946770 -9.938892 -9.937511 -9.934920 -9.932018 -9.927012 -9.925520 -9.922611 -9.172788 -6.998552 -6.984956 -6.984703 -1.001967 -0.984422 -0.958958 -0.950359 -0.859101 -0.815896 -0.799791 -0.777074 -0.748537 -0.717315 -0.706040 -0.695738 -0.680164 -0.640293 -0.620510 -0.611339 -0.580142 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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 H 1S 2S 25 H 1S 2S 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 36 H 1S 2S 37 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|25 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S 0.74383 1.22404 0.97394 1.01239 1.08128 0.92878 1.78326 1.80240 1.80176 0.22928 0.22789 0.22788 0.67043 0.91295 0.90541 0.60272 0.98020 0.95990 1.13235 0.85934 0.95647 0.89800 1.14999 1.03285 1.26137 0.33470 0.26763 0.47988 1.13254 0.85914 0.97614 0.87035 1.33538 1.05303 0.97262 0.41894 0.23836 0.33673 1.13250 0.85920 0.96486 0.89950 1.29783 1.05938 1.01815 0.42947 0.25666 0.37316 1.13231 0.85941 0.94899 0.89784 1.21661 1.02908 1.20750 0.38419 0.24911 0.46467 1.15932 0.83108 0.82949 0.75552 0.90329 1.21225 0.93543 0.10725 0.47675 0.12177 1.17436 0.81367 0.75039 0.50217 0.92564 0.89007 0.78469 -0.02710 -0.25924 0.16160 1.17427 0.81376 0.74297 0.50735 0.89683 0.89984 0.83278 -0.07868 -0.15613 0.19129 1.17443 0.81389 0.75921 0.40949 0.91514 0.89917 0.76038 -0.14749 -0.27951 0.16775 1.17422 0.81379 0.73928 0.50225 0.89843 0.90409 0.84124 -0.02865 -0.07797 0.22055 1.17433 0.81370 0.75154 0.48698 0.91547 0.90240 0.79508 -0.08165 -0.25429 0.15728 1.17432 0.81388 0.74608 0.61744 0.91096 0.94075 0.77833 0.20811 0.23387 0.21904 1.17455 0.81359 0.78294 0.40626 0.93614 0.84464 0.70723 0.33545 0.10726 0.17742 1.17454 0.81364 0.78157 0.37015 0.93633 0.83552 0.72254 0.08053 0.08916 0.16339 1.17445 0.81377 0.77285 0.34969 0.96255 0.77879 0.78317 -0.02310 0.01112 0.16998 1.17429 0.81418 0.72845 0.68467 0.83986 0.91843 0.89051 0.07348 0.21504 0.16291 1.17429 0.81395 0.74013 0.61175 0.91721 0.91460 0.81072 0.13380 0.24451 0.26070 1.17446 0.81382 0.77489 0.34145 0.94764 0.80602 0.77078 0.01856 0.04645 0.16615 1.17436 0.81399 0.75201 0.57474 0.91079 0.93630 0.76999 0.06727 0.20703 0.21521 1.17433 0.81430 0.73418 0.60549 0.78736 0.91366 0.93123 0.01871 0.14791 0.17243 1.17437 0.81405 0.75420 0.55523 0.93820 0.89869 0.78166 0.16299 0.05632 0.21656 1.17443 0.81410 0.75797 0.53211 0.93725 0.90655 0.75524 0.06328 0.04389 0.20730 1.17449 0.81405 0.73482 0.78152 0.68976 0.94342 0.94395 0.08109 0.19984 0.21580 0.50811 0.19135 0.51225 0.26529 0.50992 0.25140 0.50665 0.21772 0.51003 0.19835 0.50423 0.23278 0.51319 0.25493 0.51105 0.26952 0.50987 0.22678 0.51472 0.24461 0.48283 0.15294 0.50969 0.21766 0.51109 0.23578 0.43550 0.17706 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 36 37 Cl O O O O 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 H H H H -0.068336 -0.372568 -0.193236 -0.290704 -0.389709 -0.332153 0.283760 0.175738 0.527552 0.012782 0.339171 -0.642772 -0.285485 0.032634 0.206735 -0.501813 -0.621656 0.139771 -0.421690 -0.299597 -0.352285 -0.192108 -0.578731 0.300534 0.222463 0.238677 0.275633 0.291623 0.262987 0.231878 0.219435 0.263354 0.240670 0.364230 0.272646 0.253136 0.387434 0.00000 8.87510592e-01 2.38844531e-01 -1.26473019e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2558 0.6071 -0.3215 2.3581 -153.4416 -145.0070 -140.2127 -12.1195 -7.5048 -2.2845 -7.2212 1.2134 6.0077 -12.1195 -7.5048 -2.2845 -587.7498 -26.2465 0.4050 -33.7784 89.6916 8.0813 -43.6155 -2.7677 -5.0832 12.8605 -18600.0789 -1748.3123 -393.7063 207.6559 -118.1546 251.3414 -290.6754 28.5591 -291.4456 -2825.0061 -2647.5799 -371.2277 -66.3037 -36.5067 125.0869 0 -1470.5765771 5.758E-9 4.356E-5 -5.3687596,0.9021494,4.4666102,-9.0105283,-5.5796391,-1.6984855 C01 [X(C17H14Cl1N1O4)] 0.8875106 0.2388445 -0.126473 @ -0.000111309 -0.000013026 -0.000028533 -0.000038861 -0.000006621 -0.000018454 0.000014080 0.000025432 0.000059493 -0.000022425 0.000033472 -0.000011959 0.000003831 -0.000021716 0.000020480 0.000009413 -0.000075537 -0.000031050 -0.000007876 -0.000074232 0.000026469 -0.000099352 0.000049985 -0.000056870 0.000024439 -0.000009970 -0.000005130 0.000091204 0.000022803 -0.000030160 -0.000019509 -0.000019840 0.000032764 0.000070253 0.000002986 0.000031140 -0.000030021 0.000023391 -0.000162700 0.000020954 -0.000072345 0.000157989 0.000149298 0.000044872 0.000022617 -0.000051586 0.000078099 0.000051353 -0.000079803 -0.000039070 -0.000038764 -0.000028749 0.000031482 0.000012846 -0.000043035 0.000002333 0.000006585 0.000026746 0.000032284 0.000012273 0.000001322 0.000016620 0.000007008 0.000016012 0.000001817 -0.000000425 0.000151832 0.000010022 0.000025382 -0.000023242 0.000006823 -0.000001744 0.000020391 -0.000014678 -0.000016130 -0.000012747 -0.000012696 -0.000008061 -0.000001716 0.000000645 0.000018471 0.000018126 -0.000003387 0.000001612 -0.000014619 0.000011071 -0.000013767 -0.000000733 0.000003933 -0.000001085 -0.000011876 -0.000000234 -0.000006795 0.000005412 -0.000012280 -0.000000625 0.000000516 -0.000000237 -0.000002847 0.000008018 -0.000002305 0.000003902 -0.000021939 0.000001110 -0.000004395 -0.000008825 -0.000003728 0.000000076 -0.000003624 -0.000017279 -0.000050967 317.6391999999998 AuxInfo=1/0/N:22,19,21,23,20,12,17,16,9,11,7,18,15,10,8,13,14,1,6,5,2,3,4/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:37ClOO1O1ONC3C3C3C3C3C3C3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s10;s7s9;s3s7s11;s4s8s10;s2s8;s6s9;s9s15;s5s10;s11;s6;s18;s19s21;s1s20;s12;s16;s16;s17;s19;s6;s20;s20;s21;s22;s2;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000147671 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H14ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.6391999999998 0 1 AuxInfo=1/0/N:22,19,21,23,20,12,17,16,9,11,7,18,15,10,8,13,14,1,6,5,2,3,4/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:37ClOO1O1ONC3C3C3C3C3C3C3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s10;s7s9;s3s7s11;s4s8s10;s2s8;s6s9;s9s15;s5s10;s11;s6;s18;s19s21;s1s20;s12;s16;s16;s17;s19;s6;s20;s20;s21;s22;s2;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2074.inp" -scrdir="/scratch/" chk=000147671-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000147671 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 35 16 16 16 16 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 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 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 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 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| 0.000179 0.000057 0.093190 0.028054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.216032e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1862.8334722523 266 620 266 86 86 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 37 37 37 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 0 0 317.6391999999998 AuxInfo=1/0/N:22,19,21,23,20,12,17,16,9,11,7,18,15,10,8,13,14,1,6,5,2,3,4/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:37ClOO1O1ONC3C3C3C3C3C3C3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s10;s7s9;s3s7s11;s4s8s10;s2s8;s6s9;s9s15;s5s10;s11;s6;s18;s19s21;s1s20;s12;s16;s16;s17;s19;s6;s20;s20;s21;s22;s2;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.609061 0.000000 10.399425 6.114403 0.000000 11.045052 2.667551 5.525390 0.000000 13.424909 5.175308 6.114742 2.507869 0.000000 4.132397 5.109550 6.446707 7.210257 9.462018 0.000000 9.017557 3.724764 2.414596 3.715214 5.188435 4.908683 0.000000 9.194405 2.438023 3.715271 2.431917 4.357209 5.157169 1.435479 0.000000 6.570340 3.725740 4.211624 5.185847 7.232851 2.493025 2.453747 2.879014 0.000000 11.688738 4.394377 3.691141 2.389564 2.454507 7.597528 2.904187 2.543783 5.209091 0.000000 11.572474 5.237311 2.412819 3.700363 3.736790 7.455698 2.561535 2.949603 5.014277 1.428960 0.000000 7.813979 4.215201 2.798383 4.908906 6.578393 3.759364 1.409587 2.480602 1.413265 4.312866 3.830770 0.000000 10.294580 5.000969 1.273184 4.252222 4.979776 6.211622 1.503181 2.564713 3.801463 2.526101 1.488455 2.485354 0.000000 10.607648 2.923557 4.228111 1.297942 2.879008 6.604295 2.520633 1.479198 4.357690 1.474138 2.540048 3.822918 2.955033 0.000000 8.129642 1.390881 4.862102 2.952651 5.306224 4.281028 2.447513 1.431945 2.462838 3.878715 4.380610 2.824420 3.847085 2.559481 0.000000 5.294003 4.978738 5.150924 6.686037 8.755591 1.478092 3.850495 4.402686 1.523990 6.691736 6.368272 2.551099 5.032741 5.881282 3.859796 0.000000 6.768051 2.430439 5.047681 4.367296 6.675054 2.884774 2.811903 2.476017 1.408749 5.018015 5.216790 2.428625 4.313587 3.849766 1.417425 2.549220 0.000000 13.043705 5.302793 4.881188 2.804058 1.370194 8.975236 4.343304 3.854948 6.618637 1.439196 2.469686 5.752060 3.836952 2.511014 5.068697 8.113797 6.316934 0.000000 12.791188 6.622029 2.851308 4.855552 4.212119 8.692248 3.852958 4.359138 6.270443 2.465990 1.409543 4.986852 2.502692 3.826935 5.789984 7.535308 6.589602 2.842450 0.000000 2.803280 6.461231 7.599631 8.647949 10.912724 1.479379 6.267448 6.591127 3.837185 9.020410 8.810595 5.023537 7.503637 8.047792 5.701546 2.502910 4.290032 10.410898 10.003180 0.000000 14.137068 6.683755 5.101644 4.226075 2.398628 10.026570 5.208769 5.020278 7.614329 2.476541 2.837537 6.575841 4.325914 3.815817 6.332533 9.057167 7.494287 1.422429 2.453993 11.437594 0.000000 14.015837 7.236209 4.267970 5.057306 3.684823 9.895820 5.007560 5.213594 7.460432 2.842589 2.446173 6.252571 3.805289 4.316418 6.624718 8.799914 7.602780 2.449235 1.417548 11.249573 1.405157 0.000000 1.889091 6.762202 8.882116 9.186576 11.572860 2.446130 7.308566 7.385048 4.884485 9.893366 9.859047 6.196028 8.648337 8.775369 6.288258 3.793000 4.950782 11.225990 11.121840 1.533188 12.351592 12.298218 0.000000 8.002519 5.309862 2.406910 5.841721 7.279691 4.134569 2.150409 3.453777 2.194093 4.894113 4.111027 1.095154 2.630444 4.670751 3.918990 2.785798 3.434663 6.310234 5.038845 5.207811 6.944484 6.403838 6.536703 0.000000 5.629298 5.822976 4.841826 7.264988 9.155865 2.178352 4.048525 4.884419 2.159368 6.944609 6.411099 2.652285 4.981565 6.329517 4.601876 1.115757 3.420443 8.381625 7.446300 2.888532 9.193926 8.780318 4.324496 2.457537 0.000000 5.257892 5.375906 5.507533 7.096531 9.151466 2.095302 4.308962 4.857270 2.153450 7.101645 6.763713 3.054544 5.435780 6.307279 4.312067 1.109405 3.044233 8.510905 7.901533 2.655575 9.438657 9.166327 3.959185 3.206448 1.776892 0.000000 6.001030 2.684073 6.114298 5.059391 7.480985 2.516985 3.909714 3.474430 2.154772 6.010479 6.294964 3.414651 5.410849 4.747381 2.192164 2.723896 1.098000 7.251397 7.676343 3.791183 8.483017 8.659253 4.166771 4.334479 3.741444 3.131342 0.000000 12.839159 7.347145 2.506985 5.815194 5.305733 8.806413 4.175665 4.973115 6.451411 3.445659 2.157503 5.078533 2.683877 4.695421 6.373155 7.567693 6.985990 3.935941 1.093652 10.036133 3.452338 2.198377 11.252330 4.891474 7.330199 7.908709 8.083975 0.000000 4.464498 5.082344 6.490698 7.118589 9.341382 1.029366 4.946566 5.146885 2.747467 7.527017 7.415920 3.898964 6.223255 6.539670 4.299732 2.087218 3.031020 8.875437 8.645248 2.094749 9.926443 9.818861 2.741999 4.299701 2.516226 2.973132 2.719306 8.781605 0.000000 3.002841 6.729239 7.676650 8.880774 11.120524 2.107895 6.424153 6.795602 4.023564 9.197433 8.950152 5.158766 7.624952 8.255309 5.944308 2.640901 4.539396 10.593891 10.119738 1.105287 11.598178 11.380240 2.163115 5.287546 3.078290 2.313858 4.080990 10.123764 2.983543 0.000000 2.909842 7.291100 7.736581 9.337288 11.510158 2.183650 6.688178 7.180717 4.370086 9.507988 9.165892 5.371708 7.796440 8.645165 6.430722 2.949788 5.038373 10.918935 10.277070 1.113928 11.865385 11.571877 2.177007 5.359679 2.910403 3.210967 4.680055 10.209674 2.487688 1.785045 0.000000 15.141629 7.439569 6.178310 4.854697 2.599838 11.043344 6.267878 5.976956 8.648504 3.455637 3.931049 7.647233 5.419485 4.674063 7.228798 10.108585 8.450990 2.164425 3.455682 12.466390 1.093753 2.189475 13.338365 8.036184 10.270473 10.486082 9.405919 4.374105 10.927602 12.632915 12.915025 0.000000 14.959710 8.331076 4.928787 6.127160 4.560862 10.850042 5.982979 6.282561 8.423454 3.937618 3.437010 7.162266 4.680798 5.411417 7.701193 9.712212 8.641677 3.438682 2.179848 12.176466 2.164538 1.095029 13.270733 7.203318 9.618802 10.063126 9.708801 2.535944 10.771904 12.293028 12.448899 2.520712 0.000000 7.937869 0.992471 6.829640 3.625944 6.127128 4.757961 4.415102 3.269003 3.861671 5.373756 6.156505 4.643497 5.790396 3.907431 1.967728 4.884065 2.457181 6.294106 7.553875 6.007437 7.676178 8.212697 6.119253 5.725937 5.827096 5.244772 2.276806 8.234545 4.757828 6.291073 6.907754 8.427005 9.306897 0.000000 2.439451 6.309550 9.074621 8.845026 11.290444 2.754244 7.308560 7.213966 4.923744 9.755590 9.847572 6.308720 8.719394 8.550059 6.003426 4.030548 4.738235 11.042959 11.160529 2.193334 12.231420 12.277357 1.098898 6.785433 4.782769 4.053349 3.813415 11.374526 3.185233 2.484240 3.101188 13.185890 13.283257 5.575393 0.000000 2.426500 6.769938 9.065911 9.174382 11.550339 2.741115 7.454317 7.468597 5.132621 9.941891 9.953519 6.414066 8.791548 8.810401 6.365256 4.196643 5.108652 11.242211 11.219544 2.205362 12.379471 12.362669 1.101538 6.793188 4.652681 4.611824 4.328402 11.379720 2.611292 3.101931 2.576232 13.346612 13.339595 6.122560 1.809078 0.000000 12.588381 4.198751 6.084476 1.557127 1.043414 8.704395 4.763868 3.716351 6.578868 2.430585 3.850488 6.095234 4.860886 2.274447 4.475321 8.098482 5.877978 1.941199 4.635462 10.151218 3.247583 4.390333 10.728934 6.908604 8.590359 8.498393 6.610169 5.706670 8.588333 10.373442 10.801561 3.609029 5.360790 5.129962 10.401296 10.699979 0.000000 C17H14ClNO4 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 0 0 317.6391999999998 AuxInfo=1/0/N:22,19,21,23,20,12,17,16,9,11,7,18,15,10,8,13,14,1,6,5,2,3,4/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:37ClOO1O1ONC3C3C3C3C3C3C3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s10;s7s9;s3s7s11;s4s8s10;s2s8;s6s9;s9s15;s5s10;s11;s6;s18;s19s21;s1s20;s12;s16;s16;s17;s19;s6;s20;s20;s21;s22;s2;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6645205 0.0809746 0.0724657 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= 14535 NPrTT= 74444 LenC2= 11567 LenP2D= 36606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.39D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 239 239 241 242 242 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1470.23267337913 -1470.13018371104 0.102489668085 -1470.45373595772 -0.323552246679 -1470.48327422631 -0.029538268584 -1470.56359790974 -0.080323683434 -1470.57260750000 -0.009009590258 -1470.57626571456 -0.003658214568 -1470.57641030948 -0.000144594913 -1470.57645642080 -0.000046111317 -1470.57645956721 -0.000003146418 -1470.57660184252 -0.000142275307 -1470.57660517258 -0.000003330058 -1470.57659927005 0.000005902533 -1470.57660656533 -0.000007295284 -1470.57660684669 -0.000000281358 -1470.57660684840 -0.000000001713 -1470.57660684855 -0.000000000151 -1470.57660684856 -0.000000000005 -1470.57660684856 -0.000000000002 -1470.57660685 19 1.464529328350e+03 -7.177335553459e+03 2.379396146009e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234520 IEndB= 234520 NGot= 402653184 MDV= 402506327 LenX= 402506327 LenY= 402435130 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 1.43D+03 2.74D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 3.19D+02 3.00D+00. 111 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.66D+00 1.77D-01. 111 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 1.43D-03 3.09D-03. 91 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 2.76D-07 3.76D-05. 22 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 2.49D-11 4.61D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 8.90D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.84D-14 Solved reduced A of dimension 559 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.665 4.066 231.727 -10.843 1.187 96.296 732.069 -24.980 609.194 -28.812 3.356 153.541 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4587.400S 2017-07-23T20:06:39.000+02:00 -100.69415 -18.81763 -18.78352 -18.77264 -18.76532 -14.01612 -10.00888 -10.00475 -10.00294 -9.98966 -9.96663 -9.95612 -9.95164 -9.95032 -9.94847 -9.94677 -9.93889 -9.93751 -9.93492 -9.93202 -9.92702 -9.92552 -9.92262 -9.17278 -6.99855 -6.98495 -6.98470 -1.00197 -0.98442 -0.95896 -0.95036 -0.85911 -0.81590 -0.79979 -0.77707 -0.74854 -0.71732 -0.70604 -0.69574 -0.68017 -0.64030 -0.62051 -0.61134 -0.58014 -0.57313 -0.56752 -0.54424 -0.51961 -0.50476 -0.48235 -0.47770 -0.46486 -0.45546 -0.44339 -0.43862 -0.43397 -0.42721 -0.41368 -0.40836 -0.40364 -0.39774 -0.38670 -0.38141 -0.37912 -0.37230 -0.36762 -0.36396 -0.35289 -0.35031 -0.34792 -0.34432 -0.34341 -0.33289 -0.32359 -0.31101 -0.30787 -0.29958 -0.26172 -0.25915 -0.25745 -0.25099 -0.22775 -0.22641 -0.21574 -0.21294 -0.20495 -0.14394 -0.09330 -0.06709 -0.04538 -0.03614 -0.00539 0.00409 0.01352 0.04813 0.06965 0.07613 0.07783 0.08587 0.09159 0.10066 0.10987 0.11756 0.12753 0.13378 0.13665 0.14047 0.14258 0.14514 0.15728 0.16323 0.16859 0.17573 0.18569 0.18970 0.19222 0.19697 0.19819 0.20227 0.21288 0.21781 0.22567 0.23271 0.23636 0.23954 0.24985 0.26001 0.26197 0.26672 0.27497 0.27928 0.28105 0.28412 0.29250 0.29360 0.29954 0.30652 0.31748 0.32887 0.32954 0.33371 0.34057 0.34681 0.35207 0.35652 0.36278 0.36813 0.36852 0.37281 0.37426 0.37710 0.37969 0.38600 0.39106 0.40023 0.40552 0.41319 0.41968 0.43337 0.45394 0.46241 0.46815 0.47629 0.47907 0.48117 0.49094 0.50880 0.51190 0.51795 0.53531 0.54832 0.55294 0.57130 0.57861 0.58816 0.60003 0.60793 0.63282 0.63534 0.64595 0.65767 0.66737 0.68531 0.69487 0.69921 0.71078 0.72991 0.73648 0.74861 0.75434 0.76005 0.77207 0.80825 0.80958 0.82159 0.82727 0.83555 0.83688 0.86480 0.88044 0.89377 0.90088 0.91844 0.92689 0.94595 0.95909 0.97642 0.98112 0.98989 0.99733 1.00444 1.00888 1.02125 1.04305 1.04950 1.05892 1.08303 1.09124 1.10215 1.11581 1.12306 1.13279 1.15873 1.17179 1.17665 1.18334 1.20570 1.22779 1.26148 1.29855 1.31576 1.34051 1.39701 1.44344 1.52234 1.64310 1.70702 1.72583 1.76516 5.89648 5.90043 5.91830 8.65753 22.23170 22.42896 22.47935 22.49752 22.53953 22.55253 22.57492 22.59483 22.59911 22.61858 22.64313 22.69381 22.70124 22.71665 22.72474 22.77430 22.78114 31.47007 41.49639 41.52600 41.54331 41.55907 217.53120 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 36 37 Cl O O O O 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 H H H H -0.068328 -0.372589 -0.193233 -0.290735 -0.389704 -0.332122 0.283651 0.175739 0.527730 0.012938 0.338907 -0.642577 -0.285480 0.032711 0.206653 -0.501808 -0.621854 0.139713 -0.421529 -0.299673 -0.352292 -0.192119 -0.578732 0.300491 0.222460 0.238671 0.275684 0.291564 0.262998 0.231899 0.219451 0.263379 0.240672 0.364237 0.272659 0.253134 0.387435 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 Cl O O O O N C C C C C C C C C C C C C C C C C -0.068328 -0.008353 -0.193233 -0.290735 -0.002269 -0.069124 0.283651 0.175739 0.527730 0.012938 0.338907 -0.342086 -0.285480 0.032711 0.206653 -0.040677 -0.346169 0.139713 -0.129965 0.151677 -0.088913 0.048553 -0.052939 0.00000 8.75489962e-01 -2.22226913e-01 2.12815973e-01 4.02665285e+02 4.06639048e+00 2.31727388e+02 -1.08427723e+01 1.18711643e+00 9.62960327e+01 -8.3616 -3.4991 -0.0027 -0.0027 -0.0021 1.4433 14.1000 27.2567 44.1574 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 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|A|A|A|A|A|A 13.9071 27.2338 44.1442 49.9417 60.3097 82.2464 120.0238 122.3808 154.9506 158.6224 172.1969 194.3462 213.6615 221.0884 240.6928 300.4929 308.7879 324.7355 344.2281 366.4846 415.9238 431.4394 435.4146 441.5311 447.5072 456.5810 495.5557 504.8547 534.4920 552.4964 556.4746 582.5927 631.8700 654.7643 660.3015 688.9260 711.4315 723.9292 729.7428 759.7796 791.3943 798.9250 806.0853 857.2777 884.2273 894.3509 929.0333 941.8815 948.3957 973.4251 973.8659 988.9720 998.4231 1002.5716 1041.3351 1054.7367 1069.4314 1075.1787 1109.7215 1141.1352 1156.1224 1167.2342 1170.3997 1181.0822 1223.0873 1233.2144 1245.4847 1260.6403 1279.2758 1285.2120 1294.5337 1315.5131 1334.2287 1346.6862 1378.3574 1404.9337 1409.8896 1424.9444 1441.1968 1449.5369 1453.6972 1461.7000 1470.6046 1477.9898 1490.4208 1536.3479 1549.1888 1575.3866 1588.2505 1608.6733 1629.4222 2667.2371 2895.6110 2926.5721 2986.7569 3043.0090 3056.3044 3116.4571 3145.6062 3146.0962 3147.8200 3168.9076 3179.4901 3440.1672 3532.8348 7.2040 8.9444 3.0541 5.9926 3.8364 3.3509 9.7179 5.0037 8.3531 5.1740 3.0219 4.8122 4.8995 4.8234 5.0197 6.6041 4.6635 5.9674 6.3111 7.0881 7.2762 2.9341 5.1915 2.8890 2.2610 8.5143 4.7614 5.0650 8.0233 5.3287 5.4521 4.5867 5.6585 4.3063 4.7658 5.9405 1.3803 2.8404 5.9155 5.8784 1.1791 6.3848 1.7687 2.6039 2.2362 2.9185 1.3808 4.5436 1.8554 2.0534 1.1087 2.0440 1.3739 3.4370 3.0077 1.7435 2.2339 2.7683 2.8327 2.7717 1.3017 1.4758 1.4229 1.5551 1.6723 1.2947 1.6904 1.2624 1.3389 2.1544 3.0851 2.1895 2.5570 3.7040 1.5877 6.7209 5.1777 3.7059 2.9813 3.4086 1.1553 1.1752 1.1334 3.3921 1.0853 4.2622 6.7472 4.0870 6.2844 6.1310 6.2939 1.0713 1.0695 1.0691 1.0885 1.0905 1.0595 1.0912 1.0878 1.1105 1.0918 1.0925 1.0984 1.0743 1.0656 0.0008 0.0039 0.0035 0.0088 0.0082 0.0134 0.0825 0.0442 0.1182 0.0767 0.0528 0.1071 0.1318 0.1389 0.1713 0.3513 0.2620 0.3708 0.4406 0.5609 0.7416 0.3218 0.5799 0.3318 0.2668 1.0458 0.6889 0.7606 1.3505 0.9584 0.9947 0.9172 1.3311 1.0877 1.2242 1.6612 0.4116 0.8770 1.8560 1.9993 0.4351 2.4011 0.6771 1.1275 1.0301 1.3754 0.7022 2.3749 0.9832 1.1464 0.6195 1.1779 0.8069 2.0354 1.9216 1.1427 1.5053 1.8855 2.0553 2.1265 1.0251 1.1846 1.1484 1.2781 1.4739 1.1601 1.5449 1.1821 1.2910 2.0966 3.0461 2.2325 2.6819 3.9578 1.7772 7.8161 6.0640 4.4335 3.6484 4.2197 1.4384 1.4793 1.4442 4.3658 1.4204 5.9273 9.5408 5.9762 9.3401 9.3479 9.8455 4.4902 5.2836 5.3951 5.7213 5.9494 5.8312 6.2444 6.3417 6.4760 6.3742 6.4637 6.5420 7.4912 7.8361 0.5665 0.8319 1.1328 7.2624 1.1053 5.6268 0.3841 2.5377 1.6729 1.6343 2.6249 1.2724 0.4356 0.5869 0.4666 8.4242 4.1478 4.9378 1.8711 8.4101 22.4021 24.0393 13.5365 51.2580 59.4708 2.5903 3.8330 2.9176 1.2464 6.7084 1.5612 1.5478 7.4932 10.2007 7.7864 70.4896 87.9150 10.6446 3.9226 14.3690 11.0786 28.4986 65.4164 0.3240 19.9500 27.5733 1.5573 21.6835 9.5394 14.8164 137.4644 16.7194 2.3898 27.2609 4.5910 3.3822 26.4036 3.1994 77.7756 127.3050 2.6896 20.0769 64.0966 49.9965 37.7198 3.0962 96.2323 0.6398 107.5522 240.9623 181.7052 328.6887 109.0003 63.9142 13.1717 6.9804 18.3715 61.9639 17.4881 229.7858 14.6754 21.7907 10.0530 46.4890 11.2032 71.9901 175.6560 36.3218 62.1093 65.1332 41.8204 219.5858 52.9517 79.7041 14.1925 13.0222 24.7982 5.7287 10.3709 17.6897 3.9248 0.5401 14.9484 0.2956 38.1696 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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