Gaussian 09 GINC-KIMIK2079 CBGUSER 000259197 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:10,18,16,14,17,7,9,11,5,12,4,13,8,6,15,3,2,1/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:36OO1CC3CC3CC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s7s8;s3;s5;s4;s2s11s12;s6;s1s8;s14;s15s16;s1;s5;s5;s7;s7;s9;s9;s10;s10;s10;s11;s11;s12;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28246.inp" -scrdir="/scratch/" chk=000259197.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259197 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 16 16 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 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 16 16 17 18 18 18 15 18 13 4 5 6 10 7 12 11 19 20 8 14 9 21 22 9 15 23 24 25 26 27 13 28 29 13 30 16 31 17 17 32 33 34 35 36 1.3811 1.4478 1.2142 1.5281 1.5525 1.529 1.5413 1.4999 1.3419 1.5263 1.1096 1.1068 1.3975 1.4113 1.5322 1.1113 1.1083 1.4998 1.4209 1.1118 1.1122 1.0955 1.0961 1.0965 1.5172 1.1098 1.1101 1.4761 1.0914 1.3906 1.0881 1.3949 1.4011 1.0899 1.0839 1.0936 1.0938 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 15 4 4 4 5 5 6 3 3 7 3 3 3 11 11 19 3 3 8 4 4 4 9 9 21 6 6 9 7 7 7 8 8 23 3 3 3 25 25 26 5 5 5 13 13 28 4 4 13 2 2 11 6 6 16 1 1 8 14 14 17 15 15 16 1 1 1 34 34 35 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 5 6 10 6 10 10 7 12 12 11 19 20 19 20 20 8 14 14 9 21 22 21 22 22 9 15 15 8 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 13 30 30 11 12 12 16 31 31 8 17 17 17 32 32 16 33 33 34 35 36 35 36 36 117.8167 108.7886 112.6567 107.1747 108.2439 111.4229 108.5927 115.9947 122.1763 121.8174 112.715 108.778 110.0986 109.693 109.5158 105.8041 121.7491 118.6918 119.5575 109.57 109.563 111.89 110.135 110.0485 105.5679 122.5479 118.4484 119.0022 111.595 110.2939 110.018 109.1598 110.2266 105.3608 111.5372 111.5316 111.2508 107.448 107.1855 107.6644 112.8378 110.4277 110.9073 109.2823 108.2069 104.8456 123.6462 122.2825 114.0689 120.7521 122.1944 117.047 120.8548 119.6425 119.5026 112.7401 125.0364 122.2235 120.754 119.9803 119.2657 118.1581 121.8544 119.9875 110.4002 110.3215 101.7257 111.9651 111.024 110.9601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 D98 D99 D100 D101 D102 D103 18 18 15 15 15 5 5 6 6 10 10 4 4 4 6 6 6 10 10 10 4 4 5 5 10 10 4 4 4 5 5 5 6 6 6 3 3 3 12 12 12 3 3 7 7 3 3 3 19 19 19 20 20 20 3 3 14 14 3 3 8 8 4 4 4 21 21 21 22 22 22 6 6 6 15 15 15 6 6 9 9 5 5 28 28 29 29 4 4 30 30 6 6 31 31 1 1 8 8 14 14 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 15 15 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 12 12 12 12 11 11 11 11 11 11 11 11 11 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 8 17 34 35 36 7 12 7 12 7 12 11 19 20 11 19 20 11 19 20 8 14 8 14 8 14 25 26 27 25 26 27 25 26 27 9 21 22 9 21 22 13 30 13 30 13 28 29 13 28 29 13 28 29 9 15 9 15 16 31 16 31 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 1 17 1 17 2 12 2 12 2 12 2 11 2 11 17 32 17 32 16 33 16 33 15 33 15 33 -178.7215 1.2644 61.6769 -62.6065 179.5889 152.7275 -28.4874 32.7047 -148.5102 -86.6779 92.1072 52.2808 -69.602 174.8843 175.0031 53.1204 -62.3934 -65.6586 172.4586 56.9449 -3.0652 177.3939 -123.4017 57.0573 115.4908 -64.0501 -171.8986 -51.7501 68.4779 -52.9913 67.1571 -172.6149 66.1394 -173.7122 -53.4842 -57.8005 63.1333 179.8598 123.4096 -115.6566 1.0699 1.8335 -178.7582 -179.4515 -0.0433 -50.8679 -173.4977 70.7197 70.4964 -52.1335 -167.916 -173.7975 63.5726 -52.2099 0.1793 179.7446 179.7164 -0.7184 -179.8764 0.2393 0.5723 -179.3119 51.7758 -69.7387 174.4561 -68.811 169.6744 53.8693 175.2071 53.6925 -62.1126 -25.0751 97.0942 -147.636 155.3619 -82.4687 32.801 -179.5768 0.4368 0.0042 -179.9822 -157.7736 23.1361 -34.5056 146.4041 79.1239 -99.9665 -177.4201 1.6561 3.1278 -177.796 -0.1105 179.8866 179.7739 -0.2289 -179.9686 0.0199 0.0161 -179.9955 -0.1813 179.83 179.8215 -0.1671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9591 LenP2D= 31892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.94D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00323 0.00574 0.00693 0.00976 0.01060 0.01181 0.01240 0.01523 0.01591 0.01943 0.01983 0.01988 0.02040 0.02086 0.02114 0.02128 0.02167 0.02690 0.03315 0.03486 0.04083 0.04204 0.04906 0.04985 0.05413 0.05487 0.05535 0.05557 0.06101 0.06631 0.07749 0.07834 0.08412 0.08850 0.09002 0.09253 0.09447 0.09951 0.10600 0.11614 0.11789 0.14152 0.15058 0.15891 0.15966 0.16000 0.16000 0.16000 0.16000 0.16004 0.16010 0.16125 0.16759 0.19111 0.19544 0.22103 0.22957 0.23037 0.23612 0.24841 0.25060 0.25771 0.26215 0.27257 0.27779 0.28135 0.28256 0.28850 0.29322 0.30533 0.31072 0.31848 0.32311 0.32398 0.32459 0.32570 0.32626 0.32696 0.32760 0.32931 0.33549 0.33947 0.34106 0.34151 0.34233 0.34386 0.34615 0.34818 0.35004 0.35474 0.36944 0.39241 0.40632 0.40969 0.43064 0.45468 0.46272 0.47508 0.49376 0.54783 0.80908 RFO step: Lambda=-1.53148783D-06. 1 2 3 0.00114969 0.00000195 0.00000000 0.00000247 0.00000162 0.00000162 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 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 A66 A67 A68 A69 A70 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 D96 D97 D98 D99 D100 D101 D102 D103 2.66271 2.76622 2.40141 2.89846 2.95681 2.92853 2.96399 2.85279 2.59165 2.91558 2.09254 2.08934 2.68211 2.68802 2.92673 2.09618 2.08657 2.87246 2.69684 2.09451 2.08644 2.08658 2.08588 2.08660 2.89097 2.08746 2.09600 2.78822 2.07395 2.65590 2.06946 2.66774 2.67074 2.07008 2.06645 2.09270 2.09243 2.07864 2.05381 1.90252 1.94979 1.87844 1.90341 1.92878 1.90104 2.02614 2.13386 2.12319 1.97357 1.88654 1.91561 1.90692 1.91340 1.86444 2.13379 2.06851 2.08072 1.91259 1.91812 1.93481 1.88941 1.93035 1.87775 2.13096 2.07502 2.07709 1.93979 1.91310 1.92759 1.92049 1.91147 1.84934 1.92873 1.94006 1.93428 1.89392 1.87853 1.88646 1.96383 1.94302 1.93313 1.88932 1.87694 1.85285 2.16262 2.10154 2.01898 2.12157 2.12285 2.03847 2.11225 2.09340 2.07753 2.00122 2.15741 2.12454 2.10291 2.09402 2.08625 2.07073 2.11839 2.09407 1.94442 1.94294 1.83446 1.91180 1.91494 1.91386 -3.12353 0.01468 1.05824 -1.08138 3.13105 2.69457 -0.44947 0.58987 -2.55417 -1.49620 1.64294 0.88626 -1.22712 3.02871 3.01919 0.90581 -1.12154 -1.17474 2.99506 0.96771 -0.02574 3.09675 -2.12991 0.99258 2.04695 -1.11375 -3.12611 -1.02213 1.07616 -1.05044 1.05355 -3.13135 1.04024 -3.13897 -1.04067 -1.04979 1.02437 3.09787 2.09424 -2.11479 -0.04128 0.01230 -3.11841 -3.13188 0.02060 -0.90817 -3.03263 1.19326 1.19363 -0.93083 -2.98812 -3.05185 1.10688 -0.95041 -0.05702 3.10112 3.10381 -0.02124 -3.11274 0.02682 0.01035 -3.13328 0.90443 -1.22232 3.02965 -1.18739 2.96905 0.93783 3.04261 0.91586 -1.11535 -0.39118 1.73125 -2.52577 2.73384 -1.42691 0.59925 -3.12682 0.01809 0.03081 -3.10747 -2.71814 0.44955 -0.56345 2.60424 1.43155 -1.68395 -3.11815 -0.00267 0.01302 3.12850 0.00462 -3.14086 -3.13496 0.00275 -3.14130 -0.00058 -0.00333 3.13740 -0.00811 3.13434 3.13735 -0.00338 -0.00006 0.00011 -0.00049 0.00005 0.00018 0.00002 -0.00008 -0.00004 -0.00008 0.00003 -0.00002 0.00001 -0.00001 0.00009 -0.00001 0.00005 0.00003 -0.00006 0.00006 0.00004 -0.00002 0.00011 0.00005 0.00007 0.00013 0.00006 -0.00003 0.00040 0.00008 0.00001 0.00003 0.00011 0.00008 0.00003 0.00003 0.00005 0.00005 0.00004 0.00020 -0.00002 0.00000 0.00000 0.00002 0.00004 -0.00003 -0.00003 0.00001 0.00002 0.00005 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00006 0.00000 -0.00004 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00008 -0.00002 -0.00006 0.00018 -0.00004 -0.00014 -0.00002 -0.00001 0.00003 -0.00006 0.00015 -0.00009 -0.00001 0.00002 0.00000 0.00005 -0.00001 -0.00005 -0.00004 -0.00001 0.00007 0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00003 0.00001 0.00003 0.00000 0.00001 0.00002 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0.00033 0.00020 0.00000 0.00014 0.00006 -0.00018 0.00035 0.00003 -0.00037 -0.00004 0.00001 0.00002 -0.00027 0.00034 -0.00006 0.00001 -0.00010 0.00009 0.00004 0.00005 -0.00009 -0.00014 0.00000 0.00023 0.00016 -0.00010 -0.00016 -0.00092 0.00021 0.00001 -0.00010 -0.00004 0.00058 0.00147 0.00087 0.00176 0.00086 0.00175 -0.00130 -0.00116 -0.00103 -0.00154 -0.00141 -0.00127 -0.00148 -0.00135 -0.00122 0.00016 -0.00111 0.00023 -0.00105 0.00012 -0.00116 0.00218 0.00207 0.00205 0.00247 0.00235 0.00233 0.00232 0.00221 0.00219 -0.00114 -0.00115 -0.00099 -0.00202 -0.00204 -0.00188 0.00064 -0.00075 0.00157 0.00019 -0.00085 -0.00129 -0.00109 -0.00068 -0.00113 -0.00093 -0.00113 -0.00158 -0.00138 -0.00091 -0.00078 0.00037 0.00050 0.00106 0.00076 -0.00018 -0.00048 0.00039 0.00018 0.00038 0.00023 0.00002 0.00022 0.00039 0.00018 0.00037 0.00060 0.00073 0.00065 0.00047 0.00060 0.00051 0.00058 -0.00053 0.00071 -0.00040 0.00351 0.00278 0.00389 0.00316 0.00416 0.00343 -0.00362 -0.00288 -0.00229 -0.00155 -0.00014 -0.00023 0.00015 0.00007 -0.00100 -0.00041 0.00020 0.00080 0.00013 -0.00045 0.00022 -0.00037 -0.00032 0.00021 -0.00075 0.00023 0.00046 0.00003 -0.00036 -0.00009 -0.00022 0.00003 -0.00001 0.00005 -0.00008 0.00019 -0.00014 0.00013 0.00012 -0.00031 0.00020 0.00012 -0.00001 0.00024 0.00011 0.00014 0.00042 0.00015 -0.00002 0.00112 0.00016 -0.00005 0.00005 0.00014 0.00018 0.00006 0.00005 0.00006 0.00006 0.00008 0.00066 -0.00020 0.00008 -0.00006 0.00006 0.00039 -0.00025 -0.00008 -0.00003 0.00012 0.00025 0.00006 0.00018 -0.00019 -0.00010 -0.00024 0.00003 -0.00016 0.00012 0.00013 -0.00024 -0.00005 0.00034 0.00002 -0.00021 -0.00007 0.00012 -0.00005 0.00011 -0.00021 0.00015 0.00001 0.00018 -0.00025 0.00016 0.00032 0.00011 -0.00035 -0.00007 -0.00020 0.00034 0.00016 -0.00032 0.00013 -0.00019 -0.00015 0.00035 0.00013 -0.00048 0.00062 -0.00006 -0.00047 -0.00010 -0.00006 0.00016 -0.00021 0.00050 -0.00029 -0.00003 0.00005 -0.00001 0.00021 0.00001 -0.00022 -0.00022 -0.00010 0.00023 0.00018 -0.00001 -0.00008 -0.00103 0.00034 -0.00014 -0.00015 -0.00013 -0.00046 -0.00055 -0.00045 -0.00054 -0.00014 -0.00024 0.00020 0.00024 0.00039 0.00021 0.00025 0.00040 0.00017 0.00021 0.00036 0.00008 -0.00082 0.00024 -0.00065 -0.00011 -0.00100 0.00403 0.00391 0.00394 0.00397 0.00384 0.00388 0.00412 0.00399 0.00403 0.00040 0.00076 0.00032 0.00050 0.00085 0.00041 0.00014 -0.00057 0.00004 -0.00067 0.00056 0.00003 0.00033 0.00067 0.00014 0.00044 0.00022 -0.00031 -0.00001 0.00029 0.00014 0.00119 0.00104 0.00034 0.00020 -0.00053 -0.00067 0.00014 0.00020 0.00055 0.00015 0.00020 0.00055 0.00018 0.00024 0.00059 -0.00034 -0.00053 -0.00073 -0.00019 -0.00038 -0.00058 0.00046 -0.00089 0.00031 -0.00103 0.00280 -0.00120 0.00333 -0.00067 0.00312 -0.00088 -0.00314 0.00087 -0.00246 0.00155 -0.00018 -0.00032 -0.00005 -0.00018 -0.00128 -0.00057 0.00019 0.00090 0.00036 -0.00035 0.00049 -0.00022 2.66239 2.76643 2.40066 2.89869 2.95727 2.92857 2.96363 2.85270 2.59142 2.91562 2.09253 2.08939 2.68203 2.68821 2.92658 2.09631 2.08669 2.87216 2.69704 2.09464 2.08644 2.08682 2.08598 2.08674 2.89139 2.08761 2.09598 2.78934 2.07412 2.65585 2.06951 2.66788 2.67092 2.07015 2.06649 2.09276 2.09249 2.07872 2.05447 1.90231 1.94987 1.87838 1.90347 1.92916 1.90079 2.02605 2.13382 2.12330 1.97382 1.88660 1.91579 1.90673 1.91330 1.86420 2.13382 2.06835 2.08084 1.91272 1.91788 1.93476 1.88975 1.93037 1.87754 2.13090 2.07514 2.07704 1.93990 1.91289 1.92774 1.92050 1.91165 1.84908 1.92889 1.94038 1.93439 1.89356 1.87846 1.88626 1.96417 1.94318 1.93280 1.88945 1.87676 1.85270 2.16297 2.10168 2.01849 2.12219 2.12279 2.03799 2.11214 2.09335 2.07769 2.00101 2.15791 2.12426 2.10288 2.09407 2.08623 2.07094 2.11840 2.09385 1.94420 1.94284 1.83469 1.91199 1.91493 1.91378 -3.12456 0.01502 1.05810 -1.08152 3.13092 2.69412 -0.45002 0.58943 -2.55471 -1.49634 1.64270 0.88646 -1.22688 3.02910 3.01941 0.90606 -1.12114 -1.17457 2.99527 0.96807 -0.02566 3.09594 -2.12967 0.99193 2.04684 -1.11475 -3.12208 -1.01822 1.08010 -1.04647 1.05739 -3.12747 1.04435 -3.13497 -1.03665 -1.04939 1.02513 3.09819 2.09474 -2.11393 -0.04087 0.01244 -3.11898 -3.13185 0.01992 -0.90761 -3.03260 1.19359 1.19431 -0.93069 -2.98768 -3.05162 1.10657 -0.95042 -0.05673 3.10126 3.10500 -0.02020 -3.11240 0.02702 0.00982 -3.13394 0.90457 -1.22212 3.03020 -1.18725 2.96925 0.93838 3.04279 0.91611 -1.11477 -0.39153 1.73072 -2.52650 2.73365 -1.42729 0.59868 -3.12636 0.01720 0.03112 -3.10851 -2.71533 0.44836 -0.56012 2.60357 1.43467 -1.68483 -3.12129 -0.00180 0.01057 3.13005 0.00443 -3.14118 -3.13501 0.00256 3.14060 -0.00115 -0.00314 3.13830 -0.00775 3.13399 3.13784 -0.00360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000490 0.000062 0.006813 0.001150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.049595e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 16 16 17 18 18 18 15 18 13 4 5 6 10 7 12 11 19 20 8 14 9 21 22 9 15 23 24 25 26 27 13 28 29 13 30 16 31 17 17 32 33 34 35 36 1.409 1.4638 1.2708 1.5338 1.5647 1.5497 1.5685 1.5096 1.3714 1.5429 1.1073 1.1056 1.4193 1.4224 1.5488 1.1093 1.1042 1.52 1.4271 1.1084 1.1041 1.1042 1.1038 1.1042 1.5298 1.1046 1.1092 1.4755 1.0975 1.4054 1.0951 1.4117 1.4133 1.0954 1.0935 1.1074 1.1073 1.1 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 15 4 4 4 5 5 6 3 3 7 3 3 3 11 11 19 3 3 8 4 4 4 9 9 21 6 6 9 7 7 7 8 8 23 3 3 3 25 25 26 5 5 5 13 13 28 4 4 13 2 2 11 6 6 16 1 1 8 14 14 17 15 15 16 1 1 1 34 34 35 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 5 6 10 6 10 10 7 12 12 11 19 20 19 20 20 8 14 14 9 21 22 21 22 22 9 15 15 8 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 13 30 30 11 12 12 16 31 31 8 17 17 17 32 32 16 33 33 34 35 36 35 36 36 117.6748 109.0061 111.7146 107.6267 109.0575 110.5107 108.9218 116.0892 122.261 121.6496 113.0773 108.0908 109.7562 109.2584 109.6297 106.8244 122.2572 118.5171 119.2167 109.5831 109.9 110.8566 108.2552 110.6008 107.5874 122.0951 118.8899 119.0083 111.1416 109.6124 110.4429 110.0359 109.5192 105.9592 110.5081 111.1573 110.826 108.5134 107.6317 108.0862 112.5191 111.3267 110.7601 108.2502 107.541 106.1604 123.9089 120.4096 115.6788 121.5568 121.6303 116.7955 121.0228 119.9433 119.0338 114.6617 123.6106 121.7273 120.4881 119.9785 119.5331 118.6439 121.3747 119.9814 111.4069 111.3223 105.107 109.5382 109.7182 109.6561 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 D96 D97 D98 D99 D100 D101 D102 18 18 15 15 15 5 5 6 6 10 10 4 4 4 6 6 6 10 10 10 4 4 5 5 10 10 4 4 4 5 5 5 6 6 6 3 3 3 12 12 12 3 3 7 7 3 3 3 19 19 19 20 20 20 3 3 14 14 3 3 8 8 4 4 4 21 21 21 22 22 22 6 6 6 15 15 15 6 6 9 9 5 5 28 28 29 29 4 4 30 30 6 6 31 31 1 1 8 8 14 14 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 15 15 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 12 12 12 12 11 11 11 11 11 11 11 11 11 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 8 17 34 35 36 7 12 7 12 7 12 11 19 20 11 19 20 11 19 20 8 14 8 14 8 14 25 26 27 25 26 27 25 26 27 9 21 22 9 21 22 13 30 13 30 13 28 29 13 28 29 13 28 29 9 15 9 15 16 31 16 31 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 1 17 1 17 2 12 2 12 2 12 2 11 2 11 17 32 17 32 16 33 16 33 15 33 15 -178.9649 0.8411 60.6325 -61.9583 179.3962 154.3876 -25.7529 33.7973 -146.3432 -85.7259 94.1335 50.7789 -70.3088 173.5323 172.987 51.8994 -64.2596 -67.3079 171.6044 55.4455 -1.4747 177.4309 -122.035 56.8706 117.2814 -63.8131 -179.113 -58.5639 61.6594 -60.1855 60.3637 -179.413 59.6013 -179.8495 -59.6263 -60.1487 58.692 177.495 119.9909 -121.1684 -2.3654 0.7045 -178.6717 -179.4438 1.18 -52.0343 -173.757 68.369 68.3902 -53.3325 -171.2065 -174.858 63.4193 -54.4547 -3.2669 177.6813 177.8349 -1.2169 -178.3466 1.5369 0.593 -179.5235 51.8199 -70.0336 173.5861 -68.0325 170.114 53.7337 174.3287 52.4751 -63.9051 -22.4131 99.1935 -144.7161 156.6376 -81.7557 34.3346 -179.1535 1.0364 1.765 -178.0451 -155.7377 25.7576 -32.2831 149.2121 82.0217 -96.4831 -178.6568 -0.1532 0.7463 179.2498 0.2645 -179.9581 -179.6201 0.1574 180.0165 -0.0332 -0.1907 179.7596 -0.4644 179.5846 179.7572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 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3.570535 3.367698 2.559791 0.000000 7.256757 1.270772 3.014183 2.513081 2.555147 4.403649 3.901090 5.082289 4.818723 3.703678 1.529836 1.475464 0.000000 4.209514 6.610304 2.555342 3.869152 3.038897 1.422440 4.287249 2.451259 3.863726 3.101678 4.531438 5.003626 5.364610 0.000000 1.409045 7.621849 3.894944 4.309492 4.801750 2.451169 3.825069 1.427105 2.539895 4.804022 6.206815 5.537262 6.440450 2.803235 0.000000 3.749473 7.892305 3.862153 5.012091 4.343937 2.461555 5.144215 2.839798 4.358732 4.409816 5.870144 6.201259 6.656904 1.405443 2.429635 0.000000 2.486062 8.351562 4.403960 5.205126 5.093835 2.855592 4.973356 2.479609 3.853299 5.135136 6.608528 6.439953 7.134082 2.447081 1.411706 1.413294 0.000000 1.463821 9.767784 6.311605 6.490491 7.192025 4.907898 5.678206 3.732370 4.213908 7.190213 8.570820 7.639790 8.661551 5.112410 2.458481 4.285282 2.872958 0.000000 5.581965 3.908556 2.179541 2.825052 1.107323 2.679692 4.026104 3.526829 4.039370 3.516771 2.175677 3.084507 2.867367 3.209557 4.537977 4.302858 4.878246 6.783965 0.000000 6.330670 4.577492 2.200031 3.482518 1.105630 2.807054 4.730228 4.120899 4.950336 2.774306 2.179207 3.920012 3.502003 2.760519 5.054483 4.034189 5.039792 7.452874 1.776879 0.000000 4.449670 5.581758 2.838066 2.156245 4.325904 3.067556 1.109251 2.824488 2.169190 3.034819 4.928420 3.241426 4.537630 4.320178 3.995947 5.147587 5.030382 5.823310 4.689263 5.030934 0.000000 4.845771 4.896425 3.527670 2.164505 4.653987 3.961562 1.104163 3.488866 2.195728 4.197812 4.973028 2.626271 4.101629 5.372574 4.690316 6.203814 5.934117 6.272234 4.744366 5.608453 1.785996 0.000000 3.010060 5.674752 3.534387 2.826326 4.351589 3.158049 2.186206 2.166435 1.108368 4.810968 5.213870 3.570994 4.744230 4.408546 2.997810 4.864727 4.303315 4.401831 3.930474 5.185433 3.084121 2.485270 0.000000 2.401031 6.849656 4.029992 3.460237 5.272111 3.399602 2.193669 2.156632 1.104099 4.867589 6.223879 4.506965 5.833948 4.553987 2.675297 4.811695 4.053424 3.758994 5.126530 5.965735 2.469323 2.567826 1.766483 0.000000 6.267551 5.606952 2.211964 3.476319 2.824507 2.779442 4.269077 4.052558 4.828276 1.104169 3.555852 4.329341 4.446794 2.795311 5.007964 4.059607 5.029880 7.395990 3.785947 2.570908 3.965723 5.229569 5.549006 5.576647 0.000000 6.886912 4.295909 2.219960 2.745578 2.835682 3.510669 3.732090 4.561012 4.792464 1.103798 2.831041 3.177458 3.270678 4.118695 5.815472 5.466881 6.208775 8.195985 3.869412 3.120948 3.515702 4.422100 5.412399 5.591446 1.792080 0.000000 5.653893 5.595551 2.216035 2.766345 3.540334 2.784496 3.045125 3.557947 3.884779 1.104183 4.149608 3.795206 4.444680 3.440791 4.655238 4.557067 5.086364 6.889671 4.363746 3.795074 2.427629 3.919757 4.777576 4.444275 1.782413 1.787270 0.000000 7.961034 2.609239 3.552270 3.929233 2.200068 4.724757 5.427471 5.748962 6.005575 4.171412 1.104637 3.415448 2.149203 5.160196 6.908784 6.427684 7.217256 9.224129 2.490420 2.558964 5.983352 5.909085 5.926351 7.098258 4.413416 3.849612 5.204850 0.000000 7.859697 2.893072 2.923366 3.390212 2.196312 4.347700 4.844663 5.490727 5.732258 2.893352 1.109157 3.092702 2.143230 4.834065 6.752125 6.225908 7.079718 9.175713 3.099517 2.495716 5.104681 5.388248 5.959620 6.743776 3.193083 2.277039 3.896958 1.769879 0.000000 6.557956 2.619156 3.545625 2.146875 3.934253 4.643167 2.740200 4.745858 3.854168 4.289823 3.538004 1.097489 2.187430 5.952359 6.113212 7.076020 7.159238 8.012431 4.049931 5.011034 3.508082 2.380904 3.730634 4.636860 5.312374 4.041331 4.540344 4.285415 4.028771 0.000000 5.304576 6.522239 2.740357 4.237967 2.860801 2.185786 4.923634 3.445471 4.753389 2.954314 4.230715 5.222164 5.315193 1.095111 3.898250 2.160667 3.431588 6.181874 3.258475 2.222301 4.910427 5.997948 5.279750 5.513304 2.324871 3.843863 3.516729 4.771986 4.369152 6.255731 0.000000 4.650357 8.683472 4.726210 5.990215 5.023848 3.451622 6.203700 3.935213 5.454052 5.109335 6.522065 7.139344 7.464069 2.171137 3.423723 1.095441 2.173400 4.943080 5.015664 4.503060 6.157542 7.275002 5.942103 5.882595 4.555223 6.134176 5.304955 6.983695 6.806636 8.060571 2.484308 0.000000 2.771396 9.407532 5.497140 6.270244 6.140783 3.949072 5.948023 3.474580 4.729272 6.190132 7.666127 7.498948 8.201985 3.435424 2.190004 2.176641 1.093516 2.560528 5.869388 6.031541 5.980418 6.861088 5.114276 4.762516 6.027195 7.273613 6.094544 8.231447 8.146290 8.184417 4.328216 2.499724 0.000000 2.133649 10.327943 6.588890 6.905563 7.561120 5.134965 6.074667 4.097926 4.735459 7.256840 8.978036 8.147053 9.166553 5.160000 2.778666 4.204789 2.856853 1.107410 7.284619 7.715688 6.024706 6.745000 5.133631 4.231001 7.360869 8.304916 6.862209 9.680634 9.475527 8.576251 6.182579 4.730142 2.356897 0.000000 2.132495 9.958185 6.588739 6.889169 7.254286 5.145648 6.271101 4.112769 4.766123 7.577404 8.675889 7.981167 8.869405 5.171310 2.786697 4.215518 2.863088 1.107268 6.730904 7.436960 6.527410 6.905891 4.791778 4.511813 7.697030 8.590163 7.420677 9.216290 9.346024 8.417450 6.193588 4.740569 2.354887 1.809024 0.000000 2.047434 10.242756 7.033167 7.004845 7.957811 5.727862 6.039549 4.434248 4.579271 7.940920 9.261316 8.083783 9.196571 6.091771 3.334476 5.351977 3.945808 1.099967 7.513442 8.319592 6.217879 6.464905 4.657193 3.939521 8.248896 8.900338 7.579743 9.928837 9.898340 8.320648 7.176585 6.039748 3.654255 1.805064 1.804259 0.000000 0.8991149 0.2559541 0.2217168 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= 210 210 210 210 211 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9558 LenP2D= 31725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.25D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.577145417463 -769.644351899089 -0.067206481625 -769.823788426574 -0.179436527485 -767.298319447634 2.525468978940 -769.615031195520 -2.316711747887 -769.894515476964 -0.279484281444 -769.907320654824 -0.012805177860 -769.908014409988 -0.000693755163 -769.908248694735 -0.000234284747 -769.908251953838 -0.000003259104 -769.908152624156 0.000099329682 -769.908152507369 0.000000116787 -769.908153121604 -0.000000614235 -769.908153227388 -0.000000105784 -769.908153248652 -0.000000021264 -769.908153250356 -0.000000001703 -769.908153250385 -0.000000000030 -769.908153250432 -0.000000000046 -769.908153250 18 7.668697372828e+02 -4.429909025732e+03 1.574565938249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36429335e+00 3.54871203e-01 2.17053705e-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 8 8 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 1 1 1 1 0.001426863 -0.009339451 -0.000094668 -0.077084873 -0.025097037 -0.011900460 -0.001554100 -0.001746579 -0.006454227 0.020986439 0.002617904 0.005055276 0.002659461 0.005022753 -0.004670983 -0.005323139 0.001021643 0.003395532 -0.002953928 -0.006989012 0.007281040 0.006676845 0.001012543 -0.002400928 0.006248083 -0.012607676 0.001554799 -0.003238275 0.004628655 0.007477432 -0.001787198 0.011951018 -0.003650502 -0.022643256 -0.004023345 -0.007336471 0.062087174 0.020010419 0.009390193 -0.004810158 0.004470369 0.000996343 -0.011001638 -0.003392111 0.002942050 0.004246538 0.009575442 -0.001959791 0.005530417 0.000898179 -0.001278184 -0.004632116 -0.012526404 0.002077073 -0.000244742 -0.000935370 0.001780318 0.000180722 -0.000461084 0.000769273 0.002789669 0.001305631 -0.001894108 -0.001588767 0.002480390 -0.001675829 -0.000948066 -0.000381160 0.002151628 -0.002925594 0.003561216 -0.002532495 0.002343213 0.005846501 -0.001525286 -0.005315924 -0.000550147 0.001691428 0.003086542 -0.002463748 0.003322563 -0.000391135 -0.003193600 0.002120756 0.000627660 -0.001437186 0.000959333 0.000563384 -0.004387585 0.002217754 -0.001762380 0.004181442 0.000175900 0.001382764 0.003609238 -0.000718348 0.006590128 0.000095631 -0.001688029 0.007469642 0.004234357 0.003164800 0.005124825 0.003064529 -0.006780609 0.008184921 -0.000056367 -0.001962573 0.077084873 0.011382355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -769.918775156134 -769.918820982698 -0.000045826564 -769.918818538871 0.000002443827 -769.918860031103 -0.000041492232 -769.918860251457 -0.000000220354 -769.918860437394 -0.000000185937 -769.918860562805 -0.000000125411 -769.918860592140 -0.000000029335 -769.918860593412 -0.000000001271 -769.918860593663 -0.000000000251 -769.918860593692 -0.000000000029 -769.918860593670 0.000000000022 -769.918860594 12 7.660038347786e+02 -4.398523300516e+03 1.559365745096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.17693 -0.35101 -0.51769 -0.16228 -0.12279 0.25298 0.06765 -0.02679 0.14545 -0.42138 0.91813 -0.10556 1.50291 -0.56676 -1.35703 -0.16985 -0.38178 -0.89987 -0.01799 -0.48225 1.01335 -0.34331 -0.38636 -0.42358 0.29087 0.45072 0.83132 -0.32386 0.07352 0.01488 -0.22576 -0.10287 0.00134 -0.36405 -0.03374 0.00135 -0.11088 -0.01546 -0.03444 -0.01153 -0.02375 0.02926 0.01240 -0.01142 -0.00126 0.00583 -0.03870 0.01754 -0.01885 -0.04007 -0.01139 0.00122 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 1.13232 0.85937 0.94352 0.90270 1.01973 1.11859 1.29236 0.19890 0.34393 0.46640 1.13255 0.85914 0.97648 0.86817 1.06057 1.29420 1.00521 0.24909 0.43075 0.36283 1.17433 0.81374 0.71421 0.65766 0.86273 0.86357 0.86087 0.01226 -0.00198 -0.00991 1.17452 0.81377 0.76228 0.39242 0.91516 0.88445 0.72923 -0.10117 -0.23802 0.12794 1.17431 0.81415 0.72207 0.65726 0.85389 0.91559 0.88498 0.05715 0.23865 0.15812 1.17440 0.81375 0.75008 0.44317 0.88200 0.91795 0.77891 -0.14246 -0.23445 0.19372 1.17423 0.81414 0.71907 0.71203 0.88604 0.90651 0.89466 0.15584 0.20607 0.17455 1.17432 0.81376 0.74592 0.47272 0.89159 0.90699 0.80277 -0.06887 0.00938 0.18962 1.17424 0.81418 0.72152 0.65806 0.88940 0.88826 0.90357 0.13913 0.15518 0.19152 1.17426 0.81420 0.72374 0.72819 0.93041 0.90245 0.86684 0.24198 0.21706 0.16289 1.17425 0.81412 0.72340 0.65986 0.87916 0.87900 0.92784 0.10366 0.13793 0.24264 1.17437 0.81393 0.74574 0.61696 0.90487 0.91893 0.80208 0.12450 0.22083 0.25188 1.17465 0.81389 0.79298 0.35082 0.84993 0.90403 0.70355 0.04451 0.03675 0.15620 1.17432 0.81404 0.74785 0.53356 0.91391 0.92483 0.79556 0.11547 0.15521 0.24851 1.17444 0.81380 0.77072 0.36114 0.89782 0.80827 0.82797 -0.04498 -0.00368 0.19234 1.17439 0.81408 0.75069 0.55050 0.91179 0.92785 0.77043 0.02528 0.11564 0.23557 1.17430 0.81410 0.74463 0.54742 0.92748 0.90127 0.81421 0.15743 0.04120 0.27635 1.17435 0.81431 0.74829 0.68590 0.70721 0.97946 0.94801 0.06494 0.23231 0.17957 0.51208 0.25306 0.51577 0.27266 0.50956 0.26611 0.51363 0.24836 0.51053 0.24365 0.51011 0.23308 0.51205 0.26032 0.51245 0.25359 0.51129 0.25931 0.50837 0.24007 0.50806 0.25967 0.51114 0.23241 0.51842 0.24807 0.51655 0.25966 0.51577 0.24152 0.51161 0.26762 0.51165 0.26613 0.51302 0.24279 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 O O 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 H H H H -0.277835 -0.238984 0.052517 0.539431 -0.476179 0.422918 -0.643140 0.061806 -0.535060 -0.762027 -0.541858 -0.574092 0.172691 -0.423254 0.202164 -0.276216 -0.398389 -0.534333 0.234858 0.211566 0.224327 0.238010 0.245821 0.256809 0.227630 0.233964 0.229402 0.251559 0.232266 0.256444 0.233506 0.223782 0.242708 0.220772 0.222226 0.244189 0.00000 2.46865660e+00 4.78544409e-01 3.13828201e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2747 1.2163 0.7977 6.4411 -120.3312 -99.5130 -106.5822 -9.2822 -8.9338 -1.9920 -11.5224 9.2958 2.2266 -9.2822 -8.9338 -1.9920 315.1895 14.1181 15.5590 12.0175 22.1570 2.9035 9.1569 -0.6544 4.6057 6.7560 -5325.5000 -1249.2620 -522.8471 -161.2463 -79.7246 150.5784 13.5707 189.9263 32.0206 -954.4487 -876.1912 -313.3445 0.1705 36.6605 28.4827 0 -769.9188606 3.103E-9 1.437E-4 -8.5666169,6.911207,1.6554099,-6.9011008,-6.642034,-1.4810217 C01 [X(C16H18O2)] 2.4686566 0.4785444 0.3138282 @ -0.000149735 0.000161075 0.000000079 0.000529480 0.000017072 -0.000039539 0.000068410 0.000096578 0.000113500 -0.000091982 -0.000164170 -0.000002325 -0.000036917 0.000042441 -0.000062393 0.000034165 -0.000137046 0.000121793 0.000044782 0.000017774 -0.000077040 -0.000098977 -0.000017459 -0.000033103 0.000055688 0.000113745 0.000035784 0.000039781 -0.000187072 -0.000141398 0.000175489 0.000054749 -0.000172704 0.000466606 -0.000079276 0.000079952 -0.001090637 0.000141887 0.000122070 0.000020019 0.000084529 -0.000037966 0.000178074 -0.000223457 0.000089046 -0.000020197 0.000063461 -0.000000774 -0.000065315 0.000041261 0.000028711 0.000051653 -0.000113859 -0.000015004 -0.000019250 0.000013646 0.000007110 -0.000013039 0.000013838 -0.000021572 -0.000020072 0.000031933 0.000045956 -0.000025953 -0.000025978 -0.000006401 -0.000023895 -0.000029549 -0.000026995 -0.000012259 -0.000004664 -0.000034956 -0.000004696 0.000107277 -0.000002820 -0.000034214 0.000007496 0.000056238 0.000031779 -0.000023286 0.000055971 -0.000041026 0.000039087 -0.000027972 0.000019706 -0.000056217 0.000002182 -0.000037366 -0.000075569 -0.000018973 -0.000032680 0.000012712 0.000006807 0.000015309 0.000022293 -0.000011167 0.000024681 0.000026050 -0.000017767 0.000012726 0.000032238 0.000047278 0.000001262 0.000016132 -0.000046183 0.000048601 -0.000019672 -0.000015426 224.1699999999999 AuxInfo=1/0/N:10,18,16,14,17,7,9,11,5,12,4,13,8,6,15,3,2,1/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:36OO1CC3CC3CC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s7s8;s3;s5;s4;s2s11s12;s6;s1s8;s14;s15s16;s1;s5;s5;s7;s7;s9;s9;s10;s10;s10;s11;s11;s12;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000259197 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:10,18,16,14,17,7,9,11,5,12,4,13,8,6,15,3,2,1/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:36OO1CC3CC3CC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s7s8;s3;s5;s4;s2s11s12;s6;s1s8;s14;s15s16;s1;s5;s5;s7;s7;s9;s9;s10;s10;s10;s11;s11;s12;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28789.inp" -scrdir="/scratch/" chk=000259197-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 000259197 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 16 16 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 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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| 0.001051 0.000155 0.057108 0.015688 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.571925e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1303.2348457535 216 504 216 65 65 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 36 36 36 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 0 224.1699999999999 AuxInfo=1/0/N:10,18,16,14,17,7,9,11,5,12,4,13,8,6,15,3,2,1/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:36OO1CC3CC3CC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s7s8;s3;s5;s4;s2s11s12;s6;s1s8;s14;s15s16;s1;s5;s5;s7;s7;s9;s9;s10;s10;s10;s11;s11;s12;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.359754 0.000000 4.987289 4.284561 0.000000 5.047753 3.657759 1.533797 0.000000 5.945598 3.711929 1.564674 2.522673 0.000000 3.695978 5.660423 1.549713 2.552059 2.536393 0.000000 4.228657 4.915751 2.582260 1.509630 3.869540 2.888864 0.000000 2.387496 6.272482 2.600753 2.883673 3.667799 1.419311 2.531275 0.000000 2.752895 5.873134 3.055046 2.498987 4.205214 2.572460 1.548757 1.520042 0.000000 5.931684 4.880719 1.568475 2.503921 2.574510 2.537352 3.303589 3.633673 4.095635 0.000000 7.253776 2.447468 2.592513 2.939027 1.542859 3.930052 4.447912 4.956892 5.155823 3.155458 0.000000 6.191374 2.399682 2.545387 1.371441 2.854097 3.776051 2.516461 4.134600 3.570535 3.367697 2.559791 0.000000 7.256758 1.270772 3.014183 2.513082 2.555147 4.403649 3.901090 5.082289 4.818724 3.703678 1.529836 1.475464 0.000000 4.209515 6.610304 2.555343 3.869152 3.038896 1.422440 4.287249 2.451260 3.863726 3.101678 4.531438 5.003625 5.364610 0.000000 1.409045 7.621848 3.894944 4.309491 4.801750 2.451169 3.825068 1.427105 2.539894 4.804023 6.206815 5.537261 6.440450 2.803236 0.000000 3.749474 7.892305 3.862153 5.012091 4.343937 2.461555 5.144215 2.839798 4.358731 4.409816 5.870144 6.201259 6.656905 1.405443 2.429636 0.000000 2.486062 8.351562 4.403960 5.205126 5.093835 2.855592 4.973356 2.479610 3.853299 5.135137 6.608528 6.439953 7.134083 2.447082 1.411706 1.413294 0.000000 1.463820 9.767783 6.311605 6.490490 7.192025 4.907898 5.678206 3.732370 4.213907 7.190213 8.570819 7.639789 8.661551 5.112411 2.458481 4.285282 2.872957 0.000000 5.581966 3.908555 2.179540 2.825052 1.107323 2.679692 4.026104 3.526830 4.039370 3.516770 2.175676 3.084505 2.867367 3.209557 4.537977 4.302858 4.878247 6.783965 0.000000 6.330670 4.577492 2.200031 3.482519 1.105630 2.807053 4.730228 4.120899 4.950336 2.774305 2.179207 3.920012 3.502004 2.760519 5.054483 4.034188 5.039792 7.452873 1.776879 0.000000 4.449671 5.581758 2.838066 2.156245 4.325904 3.067556 1.109252 2.824488 2.169190 3.034819 4.928420 3.241426 4.537630 4.320178 3.995947 5.147587 5.030383 5.823310 4.689263 5.030935 0.000000 4.845771 4.896425 3.527670 2.164504 4.653987 3.961562 1.104163 3.488866 2.195728 4.197812 4.973028 2.626271 4.101629 5.372575 4.690316 6.203814 5.934117 6.272234 4.744365 5.608453 1.785997 0.000000 3.010060 5.674752 3.534387 2.826327 4.351589 3.158049 2.186206 2.166435 1.108369 4.810968 5.213870 3.570994 4.744231 4.408547 2.997810 4.864728 4.303315 4.401830 3.930474 5.185434 3.084121 2.485270 0.000000 2.401032 6.849656 4.029991 3.460236 5.272111 3.399603 2.193668 2.156632 1.104098 4.867589 6.223878 4.506964 5.833948 4.553987 2.675296 4.811695 4.053424 3.758993 5.126530 5.965734 2.469323 2.567826 1.766483 0.000000 6.267551 5.606953 2.211964 3.476319 2.824508 2.779442 4.269077 4.052558 4.828276 1.104170 3.555852 4.329341 4.446795 2.795311 5.007964 4.059607 5.029880 7.395990 3.785947 2.570909 3.965723 5.229569 5.549007 5.576646 0.000000 6.886912 4.295909 2.219960 2.745578 2.835682 3.510668 3.732090 4.561012 4.792464 1.103798 2.831041 3.177458 3.270678 4.118695 5.815472 5.466881 6.208775 8.195985 3.869411 3.120948 3.515702 4.422100 5.412399 5.591445 1.792081 0.000000 5.653893 5.595551 2.216036 2.766345 3.540334 2.784496 3.045125 3.557947 3.884779 1.104183 4.149607 3.795206 4.444680 3.440792 4.655238 4.557067 5.086365 6.889671 4.363746 3.795074 2.427630 3.919758 4.777577 4.444275 1.782413 1.787270 0.000000 7.961035 2.609239 3.552270 3.929234 2.200068 4.724757 5.427471 5.748962 6.005576 4.171411 1.104637 3.415448 2.149203 5.160196 6.908785 6.427684 7.217257 9.224130 2.490420 2.558964 5.983352 5.909085 5.926352 7.098258 4.413416 3.849611 5.204850 0.000000 7.859698 2.893072 2.923366 3.390212 2.196313 4.347699 4.844663 5.490727 5.732258 2.893352 1.109157 3.092702 2.143230 4.834064 6.752125 6.225908 7.079719 9.175712 3.099516 2.495716 5.104681 5.388248 5.959621 6.743776 3.193083 2.277039 3.896958 1.769879 0.000000 6.557957 2.619156 3.545625 2.146876 3.934253 4.643168 2.740200 4.745858 3.854168 4.289823 3.538005 1.097490 2.187430 5.952360 6.113212 7.076020 7.159238 8.012431 4.049931 5.011034 3.508082 2.380903 3.730635 4.636860 5.312374 4.041331 4.540344 4.285415 4.028772 0.000000 5.304576 6.522239 2.740358 4.237968 2.860801 2.185786 4.923634 3.445471 4.753389 2.954315 4.230715 5.222165 5.315194 1.095111 3.898250 2.160666 3.431588 6.181874 3.258476 2.222301 4.910428 5.997949 5.279751 5.513304 2.324871 3.843864 3.516730 4.771987 4.369152 6.255732 0.000000 4.650356 8.683472 4.726211 5.990215 5.023848 3.451622 6.203700 3.935213 5.454052 5.109335 6.522064 7.139344 7.464069 2.171137 3.423723 1.095440 2.173400 4.943079 5.015664 4.503060 6.157543 7.275002 5.942103 5.882595 4.555223 6.134176 5.304955 6.983695 6.806637 8.060572 2.484308 0.000000 2.771396 9.407531 5.497141 6.270244 6.140783 3.949073 5.948023 3.474581 4.729271 6.190133 7.666127 7.498948 8.201985 3.435425 2.190004 2.176641 1.093516 2.560528 5.869389 6.031541 5.980418 6.861088 5.114276 4.762516 6.027195 7.273613 6.094544 8.231447 8.146291 8.184417 4.328216 2.499724 0.000000 2.133648 10.327943 6.588890 6.905563 7.561120 5.134966 6.074667 4.097926 4.735459 7.256840 8.978036 8.147053 9.166554 5.160001 2.778666 4.204789 2.856852 1.107410 7.284619 7.715688 6.024707 6.745001 5.133631 4.231001 7.360869 8.304916 6.862209 9.680635 9.475527 8.576252 6.182579 4.730141 2.356897 0.000000 2.132495 9.958185 6.588740 6.889169 7.254287 5.145649 6.271102 4.112769 4.766124 7.577405 8.675889 7.981167 8.869406 5.171310 2.786698 4.215519 2.863088 1.107269 6.730905 7.436960 6.527410 6.905892 4.791778 4.511814 7.697030 8.590163 7.420678 9.216291 9.346024 8.417451 6.193588 4.740569 2.354887 1.809025 0.000000 2.047434 10.242756 7.033167 7.004845 7.957811 5.727863 6.039550 4.434248 4.579271 7.940921 9.261316 8.083783 9.196572 6.091772 3.334477 5.351978 3.945808 1.099968 7.513442 8.319593 6.217880 6.464905 4.657194 3.939521 8.248896 8.900338 7.579744 9.928838 9.898340 8.320649 7.176585 6.039748 3.654255 1.805064 1.804260 0.000000 C16H18O2 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 0 224.1699999999999 AuxInfo=1/0/N:10,18,16,14,17,7,9,11,5,12,4,13,8,6,15,3,2,1/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:36OO1CC3CC3CC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s7s8;s3;s5;s4;s2s11s12;s6;s1s8;s14;s15s16;s1;s5;s5;s7;s7;s9;s9;s10;s10;s10;s11;s11;s12;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8991149 0.2559541 0.2217168 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= 10440 NPrTT= 53082 LenC2= 9558 LenP2D= 31725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.25D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.602194253807 -769.634229876695 -0.032035622888 -769.790694082162 -0.156464205466 -767.739270483747 2.051423598415 -769.669604876547 -1.930334392800 -769.909880615624 -0.240275739077 -769.917326649938 -0.007446034314 -769.918335872927 -0.001009222989 -769.918894249543 -0.000558376616 -769.918898515039 -0.000004265496 -769.918910999982 -0.000012484943 -769.918910319820 0.000000680162 -769.918911438216 -0.000001118396 -769.918911484104 -0.000000045889 -769.918911541809 -0.000000057705 -769.918911547177 -0.000000005368 -769.918911547385 -0.000000000208 -769.918911547393 -0.000000000008 -769.918911547 18 7.660034211368e+02 -4.398522643491e+03 1.559365465053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754402. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.82D-15 1.00D-09 XBig12= 4.69D+02 1.32D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 1.60D+02 2.55D+00. 108 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 3.93D-01 4.40D-02. 108 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 1.48D-04 9.44D-04. 66 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 1.00D-08 7.13D-06. 6 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 8.15D-13 6.39D-08. 3 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 8.78D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 507 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.976 1.607 173.441 5.476 0.009 114.168 431.855 7.522 335.167 28.726 7.092 199.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2736.600S 2018-02-21T08:19:52.000+01:00 -18.79761 -18.73655 -9.97318 -9.96587 -9.95661 -9.93443 -9.93119 -9.91853 -9.91595 -9.90988 -9.90844 -9.90794 -9.90379 -9.90302 -9.90090 -9.90076 -9.89888 -9.89596 -0.97242 -0.92813 -0.80159 -0.76732 -0.73024 -0.70365 -0.69370 -0.66836 -0.65436 -0.63394 -0.61111 -0.58193 -0.55741 -0.54607 -0.52181 -0.49634 -0.47761 -0.45413 -0.43759 -0.43086 -0.42692 -0.42096 -0.41565 -0.40316 -0.38712 -0.38409 -0.37453 -0.37229 -0.36513 -0.35852 -0.35041 -0.34730 -0.34019 -0.32926 -0.32587 -0.32485 -0.32016 -0.31147 -0.29228 -0.28814 -0.28130 -0.27567 -0.27081 -0.22770 -0.21927 -0.19570 -0.18414 -0.08402 -0.03819 -0.03091 0.02130 0.03638 0.07716 0.08433 0.08514 0.08909 0.09867 0.11105 0.11423 0.11984 0.12205 0.12671 0.13791 0.14294 0.14848 0.15180 0.15401 0.15473 0.16026 0.16197 0.16955 0.17554 0.18286 0.18949 0.19611 0.19748 0.20113 0.21003 0.21327 0.21732 0.22406 0.22980 0.23224 0.24530 0.26407 0.27377 0.27399 0.27968 0.28708 0.29548 0.29654 0.30272 0.30643 0.31163 0.32830 0.33748 0.34567 0.34935 0.35237 0.36227 0.36677 0.37468 0.38195 0.39113 0.39421 0.39794 0.40606 0.40849 0.41107 0.42539 0.42852 0.44183 0.44602 0.45518 0.47322 0.47960 0.48411 0.49476 0.50576 0.51580 0.53754 0.54045 0.54540 0.55403 0.56844 0.58272 0.59600 0.60984 0.61549 0.63506 0.64714 0.66830 0.67862 0.68919 0.72563 0.73889 0.76531 0.78052 0.79823 0.81088 0.82683 0.83732 0.84664 0.87120 0.88558 0.90783 0.91260 0.94013 0.95173 0.96231 0.96280 0.98439 0.99065 1.00935 1.02439 1.03846 1.04505 1.05734 1.06513 1.11009 1.11734 1.12688 1.13341 1.14359 1.15607 1.17914 1.20351 1.22699 1.26778 1.27732 1.28668 1.30231 1.33988 1.34954 1.41019 1.44847 1.46648 1.48479 1.71214 1.78463 22.30685 22.44838 22.50800 22.53283 22.56300 22.58854 22.60922 22.62512 22.63134 22.67062 22.68094 22.69228 22.73688 22.74417 22.77850 22.81087 41.55510 41.57186 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 O O 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 H H H H -0.277813 -0.238997 0.052659 0.539250 -0.476404 0.422743 -0.643057 0.061642 -0.534973 -0.761979 -0.541937 -0.574081 0.172736 -0.423125 0.202229 -0.276316 -0.398190 -0.534363 0.234921 0.211618 0.224310 0.238000 0.245821 0.256804 0.227619 0.233964 0.229407 0.251594 0.232300 0.256466 0.233471 0.223820 0.242651 0.220785 0.222231 0.244194 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 O O C C C C C C C C C C C C C C C C -0.277813 -0.238997 0.052659 0.539250 -0.029865 0.422743 -0.180747 0.061642 -0.032348 -0.070989 -0.058042 -0.317615 0.172736 -0.189654 0.202229 -0.052497 -0.155539 0.152848 0.00000 2.38377749e+00 6.44258820e-01 5.68617836e-01 2.43975557e+02 1.60740627e+00 1.73441214e+02 5.47640311e+00 8.67386364e-03 1.14167560e+02 -7.0727 0.0003 0.0006 0.0007 7.2030 17.7053 41.7779 54.8341 90.1813 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 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 41.7575 54.6520 90.1784 120.2691 152.4307 169.1991 195.0061 210.6614 227.7581 245.4043 252.0826 261.1267 281.7387 301.7486 309.7526 360.7145 373.3809 415.1480 448.5715 473.7338 510.8742 515.9775 537.4038 547.2149 573.8764 614.9781 625.7447 643.8383 690.9856 728.3618 758.5915 781.3091 790.3579 795.3181 850.2774 851.3043 872.0427 884.7325 928.1543 942.1753 956.0912 960.3814 987.1747 1021.0268 1024.6001 1039.3711 1078.5952 1084.8757 1096.1046 1113.0509 1137.7821 1145.9288 1154.0916 1178.4084 1185.9015 1190.0572 1201.9604 1207.4747 1230.7620 1240.9163 1250.3251 1278.2078 1291.9170 1319.6527 1342.5720 1344.4655 1353.0088 1384.0011 1390.2567 1431.8096 1441.9961 1452.2335 1453.8106 1460.2078 1465.4164 1466.7503 1469.8552 1472.4973 1478.6188 1482.8458 1579.5133 1589.7740 1605.0451 1634.3981 2960.8431 2974.6084 2982.0871 2983.2256 2987.1016 2993.1640 3049.0574 3051.1716 3052.8932 3058.0485 3060.4377 3085.5253 3088.0991 3123.8621 3124.9986 3127.6870 3148.0977 3169.8815 5.6084 3.6187 3.5509 3.5653 4.2189 2.6611 1.4539 2.7775 1.6316 1.8534 2.4972 2.3165 2.2650 3.7937 3.0153 4.2981 2.9019 3.1830 3.5955 5.1149 4.0910 3.5831 3.0231 4.2348 3.1898 4.4245 4.5990 3.4264 3.1762 1.9764 2.4079 2.6146 2.4888 4.0931 2.1009 2.5200 1.4388 1.4267 1.9442 1.9698 2.6579 1.3413 2.2512 2.1531 2.9219 2.1041 2.3329 2.2979 2.3177 1.2608 2.4356 1.3951 1.2880 1.5179 1.5576 1.4033 1.5177 2.5794 1.6164 2.3789 2.0308 2.0841 1.4818 1.4486 1.9526 1.5831 1.7806 1.8263 2.2303 1.3304 1.0799 1.6920 1.7775 1.1184 1.0867 1.0512 1.1882 1.0872 1.2877 1.1230 9.6027 6.7767 7.0842 7.8773 1.0328 1.0656 1.0630 1.0635 1.0370 1.0603 1.1039 1.0986 1.0932 1.0992 1.0982 1.0998 1.1003 1.0994 1.0915 1.0858 1.0928 1.0964 0.0058 0.0064 0.0170 0.0304 0.0578 0.0449 0.0326 0.0726 0.0499 0.0658 0.0935 0.0931 0.1059 0.2035 0.1705 0.3295 0.2384 0.3232 0.4263 0.6763 0.6291 0.5620 0.5144 0.7471 0.6189 0.9859 1.0610 0.8368 0.8935 0.6178 0.8164 0.9404 0.9160 1.5254 0.8949 1.0760 0.6447 0.6580 0.9868 1.0302 1.4315 0.7289 1.2925 1.3225 1.8073 1.3393 1.5990 1.5934 1.6407 0.9203 1.8577 1.0794 1.0108 1.2419 1.2907 1.1709 1.2918 2.2158 1.4426 2.1583 1.8705 2.0062 1.4571 1.4864 2.0736 1.6860 1.9205 2.0611 2.5398 1.6070 1.3230 2.1025 2.2135 1.4050 1.3749 1.3324 1.5124 1.3889 1.6587 1.4549 14.1153 10.0912 10.7526 12.3978 5.3344 5.5552 5.5694 5.5765 5.4515 5.5970 6.0466 6.0260 6.0033 6.0563 6.0603 6.1690 6.1822 6.3211 6.2802 6.2583 6.3811 6.4907 1.0799 2.5293 5.7226 0.6650 0.8006 6.5047 1.0300 2.0809 0.7317 0.8514 1.8388 0.5525 0.3477 2.9272 0.3042 3.9369 1.0529 2.3869 4.0985 0.1578 7.4891 0.3029 1.4026 1.5374 1.0467 1.4400 5.1933 1.4576 13.1081 17.5152 17.7711 5.3046 40.6947 7.2486 2.2268 3.4841 1.0781 15.2624 4.7750 6.6587 11.9800 0.4162 5.4273 43.3660 77.2714 6.4236 4.3217 15.6503 4.9409 0.0937 11.2336 6.5348 0.4825 7.9897 5.3943 2.5767 16.1461 3.0071 13.9469 124.2067 60.3945 27.2446 2.4996 11.1221 15.6210 3.8001 6.9785 18.3019 4.5398 28.0996 19.4769 37.5182 49.0274 10.3184 17.4598 12.2283 7.5900 2.9663 8.7915 14.9136 207.2397 47.3149 29.3353 156.6639 76.6600 16.0703 10.2624 15.0269 37.0785 22.8800 44.6743 22.2433 17.2444 27.4638 25.6476 19.0411 38.1378 22.1284 9.8427 5.6587 21.8460 19.0276 8 8 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 1 1 1 1 0.07 0.02 0.06 -0.17 0.09 0.30 0.01 -0.04 -0.10 0.00 -0.03 -0.10 -0.01 -0.03 -0.08 0.01 -0.02 -0.09 0.02 -0.06 -0.17 0.02 -0.01 -0.08 0.02 -0.02 -0.16 0.02 -0.05 -0.09 -0.02 0.02 0.00 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