Gaussian 09 GINC-KIMIK2075 CBGUSER 000103600 EM64L-G09RevD.01 29-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 299.0646999999998 0 1 AuxInfo=1/0/N:20,16,17,19,10,11,12,13,8,9,14,6,18,15,7,1,2,5,4,3/E:(2,3)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,18.1/rA:38ClClOOO1CCCC3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s6s7;s6;s9;s9;s10;s11;s3s12s13;s3;s15;s15;s4s5s15;s4;s19;s6;s8;s8;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25616.inp" -scrdir="/scratch/" chk=000103600.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 000103600 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 35 35 16 16 16 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 34.9688527 34.9688527 15.9949146 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 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 3 3 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 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 3 3 4 4 5 6 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 7 7 14 15 18 19 18 7 8 9 21 8 22 23 10 11 12 24 13 25 14 26 14 27 16 17 18 28 29 30 31 32 33 20 34 35 36 37 38 1.7611 1.7646 1.3706 1.4212 1.3654 1.4312 1.2254 1.4975 1.4977 1.4902 1.089 1.5006 1.0844 1.0846 1.3949 1.3949 1.3949 1.0869 1.3948 1.0867 1.3902 1.0852 1.3902 1.0859 1.5278 1.5254 1.5264 1.0957 1.0952 1.0969 1.0962 1.0962 1.0953 1.5138 1.0957 1.0957 1.0935 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 18 7 7 8 8 9 1 1 1 2 2 6 6 7 7 22 6 6 10 9 9 12 9 9 13 10 10 14 11 11 14 3 3 12 3 3 3 16 16 17 15 15 15 28 28 29 15 15 15 31 31 32 4 4 5 4 4 4 20 20 34 19 19 19 36 36 37 3 4 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 19 9 21 9 21 21 2 6 8 6 8 22 23 22 23 23 10 11 11 12 24 24 13 25 25 14 26 26 14 27 27 12 13 13 16 17 18 17 18 18 28 29 30 29 30 30 31 32 33 32 33 33 5 15 15 20 34 35 34 35 35 36 37 38 37 38 38 116.8114 115.6349 121.5141 116.2903 118.9303 115.0982 114.2777 112.9675 120.9126 117.7517 117.7447 117.7995 119.6685 117.4774 118.2869 118.8502 112.9923 120.0037 119.9987 119.9976 120.0068 120.8582 119.1308 119.9931 120.9863 119.0013 119.6581 119.0435 121.2729 119.6731 119.1804 121.1222 119.6624 119.6662 120.6714 108.2216 108.0369 109.9404 110.9401 110.6962 108.9624 111.525 113.3281 110.348 108.1426 107.4226 105.7477 111.6238 110.6681 111.7143 106.0398 108.143 108.4263 125.3811 110.6049 123.9893 109.012 109.4784 109.4437 109.7537 109.7417 109.397 110.9707 110.5967 110.567 108.866 108.8559 106.8711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 19 19 18 18 18 9 9 21 21 9 9 21 21 7 7 8 8 21 21 1 1 2 2 6 6 11 11 6 6 10 10 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 27 3 3 3 17 17 17 18 18 18 3 3 3 16 16 16 18 18 18 3 3 16 16 17 17 4 4 4 34 34 34 35 35 35 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 14 14 15 15 15 18 18 19 19 19 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 12 13 16 17 18 5 15 20 34 35 1 2 1 2 22 23 22 23 10 11 10 11 10 11 22 23 22 23 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 3 13 3 13 3 12 3 12 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 4 5 4 5 4 5 36 37 38 36 37 38 36 37 38 89.9985 -89.9863 61.017 -178.7907 -59.9959 -0.0069 -178.2525 179.9994 -59.9312 59.9656 1.2979 -144.6844 148.5267 2.5445 -4.3159 139.098 -145.3624 -1.9485 -122.2047 57.8074 -51.3884 128.6237 89.9615 -90.0264 1.7316 -141.6761 142.6152 -0.7926 -179.9839 -0.7356 0.004 179.2523 179.9984 1.6109 0.0105 -178.377 -0.0055 178.1823 -179.2667 -1.079 -0.0234 -178.2498 178.3961 0.1697 -179.9922 -0.0076 1.8614 -178.1539 -179.9933 0.022 -1.8022 178.2132 50.8538 -71.4643 170.1654 -67.5056 170.1763 51.806 171.3968 49.0788 -69.2915 54.1827 -63.6704 175.4085 172.6539 54.8008 -66.1203 -65.2325 176.9144 55.9933 -62.2057 119.5194 178.2799 0.005 56.019 -122.2559 -179.9715 -59.0422 59.1319 60.1291 -178.9416 -60.7675 -60.1218 60.8075 178.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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 38 38 38 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= 13530 NPrTT= 66902 LenC2= 11537 LenP2D= 35985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.25D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 74 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00004 0.00081 0.00230 0.00329 0.00584 0.00855 0.01344 0.01452 0.01710 0.01988 0.02078 0.02127 0.02140 0.02145 0.02200 0.02351 0.02395 0.02473 0.02590 0.03000 0.03521 0.03677 0.04066 0.04671 0.04993 0.05353 0.05483 0.05572 0.05675 0.05736 0.05808 0.05820 0.05940 0.07064 0.08174 0.08920 0.09730 0.11370 0.13036 0.13544 0.13773 0.14436 0.15402 0.15632 0.15919 0.15924 0.15964 0.15996 0.16005 0.16011 0.16020 0.16088 0.16158 0.16889 0.17407 0.18587 0.20434 0.20602 0.21600 0.22005 0.22711 0.22902 0.23150 0.23326 0.24492 0.25205 0.26153 0.26750 0.27825 0.28884 0.29124 0.29727 0.29882 0.30818 0.30987 0.32219 0.33881 0.34019 0.34052 0.34074 0.34129 0.34178 0.34206 0.34225 0.34239 0.34306 0.34396 0.34473 0.34762 0.35068 0.35074 0.35206 0.35407 0.35566 0.35960 0.39172 0.39797 0.41746 0.42415 0.44637 0.46135 0.46541 0.47248 0.48868 0.51958 0.58939 0.77031 RFO could not converge Lambda in 999 iterations. 1 2 0.00001741 0.00000000 0.00000000 0.00000000 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 A66 A67 A68 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 3.47873 3.49721 2.67397 2.83567 2.62298 2.82880 2.36826 2.87629 2.95438 2.84221 2.07664 2.85714 2.06839 2.06641 2.67609 2.67974 2.66676 2.07215 2.66264 2.06924 2.67614 2.06678 2.67418 2.06849 2.90356 2.91067 2.93507 2.08503 2.08363 2.08391 2.08120 2.08434 2.08742 2.88118 2.08984 2.08844 2.08857 2.08530 2.08477 2.09932 2.02769 2.16420 1.96688 2.13175 1.98750 1.99475 1.94907 2.10989 2.07091 2.04997 2.06033 2.04637 2.07003 2.03453 2.05971 2.01646 2.09709 2.11291 2.07141 2.11563 2.08381 2.08373 2.10497 2.08903 2.08910 2.08477 2.08925 2.10908 2.09677 2.11684 2.06956 2.16093 2.02688 2.09257 1.93677 1.79767 1.93146 1.96511 1.92490 1.90449 1.90841 1.94706 1.92288 1.90190 1.90683 1.87614 1.92174 1.90336 1.92999 1.90268 1.90590 1.89982 2.15106 1.94474 2.18709 1.86186 1.88846 1.88926 1.96565 1.97019 1.88548 1.91535 1.93700 1.93561 1.89087 1.89317 1.89066 0.95806 -2.26425 0.87275 2.97956 -1.27016 -0.01234 -3.12900 3.12693 -1.03718 1.00202 0.02709 -2.46398 2.55910 0.06803 -0.11820 2.43727 -2.63207 -0.07660 -2.19629 1.01014 -0.94809 2.25834 1.56342 -1.51333 0.07835 -2.43995 2.52487 0.00656 -3.08336 0.05245 -0.00508 3.13074 3.09674 -0.05863 0.01905 -3.13632 -0.01372 3.11320 3.13365 -0.02261 -0.01414 3.13373 3.14123 0.00591 3.07674 0.01874 -0.05002 -3.10801 -3.06925 -0.00500 0.06624 3.13048 1.06162 -1.04337 -3.12568 -0.94304 -3.04803 1.15284 -3.07486 1.10333 -0.97898 1.03315 -1.05379 3.14094 3.12047 1.03353 -1.05492 -1.01941 -3.10635 1.08838 -0.90422 2.26293 -3.05402 0.11312 1.06199 -2.05406 3.13572 -1.05808 1.04436 1.06645 -3.12735 -1.02491 -1.07462 1.01477 3.11721 -0.00016 -0.00004 -0.00020 0.00028 0.00016 0.00040 0.00110 0.00020 -0.00007 0.00005 -0.00015 -0.00013 -0.00017 -0.00015 0.00002 0.00008 -0.00016 0.00004 0.00008 0.00006 0.00025 -0.00035 0.00018 -0.00021 -0.00019 0.00006 0.00008 0.00000 0.00000 -0.00017 -0.00005 0.00002 -0.00011 -0.00016 -0.00010 -0.00001 0.00004 -0.00015 -0.00008 -0.00029 0.00035 0.00001 0.00002 0.00003 0.00007 -0.00005 -0.00001 -0.00003 -0.00001 0.00005 0.00003 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-0.00008 -0.00008 -0.00008 -0.00011 -0.00011 -0.00012 -0.00011 -0.00012 -0.00012 0.00007 0.00003 0.00008 0.00004 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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2.06924 2.67615 2.06677 2.67418 2.06849 2.90355 2.91067 2.93507 2.08503 2.08363 2.08390 2.08120 2.08435 2.08742 2.88118 2.08984 2.08844 2.08857 2.08530 2.08477 2.09932 2.02769 2.16420 1.96688 2.13175 1.98750 1.99474 1.94907 2.10989 2.07091 2.04997 2.06033 2.04636 2.07003 2.03453 2.05971 2.01646 2.09709 2.11291 2.07141 2.11563 2.08381 2.08373 2.10497 2.08903 2.08910 2.08477 2.08924 2.10908 2.09677 2.11684 2.06956 2.16093 2.02688 2.09257 1.93677 1.79767 1.93146 1.96511 1.92490 1.90449 1.90842 1.94705 1.92288 1.90190 1.90683 1.87614 1.92174 1.90336 1.92999 1.90268 1.90590 1.89982 2.15107 1.94473 2.18709 1.86186 1.88846 1.88926 1.96565 1.97019 1.88548 1.91535 1.93700 1.93561 1.89087 1.89317 1.89066 0.95808 -2.26423 0.87275 2.97956 -1.27016 -0.01234 -3.12900 3.12693 -1.03718 1.00202 0.02709 -2.46398 2.55910 0.06803 -0.11820 2.43727 -2.63207 -0.07660 -2.19629 1.01014 -0.94810 2.25834 1.56342 -1.51334 0.07835 -2.43995 2.52487 0.00656 -3.08336 0.05246 -0.00508 3.13074 3.09674 -0.05863 0.01905 -3.13632 -0.01373 3.11320 3.13365 -0.02261 -0.01414 3.13373 3.14123 0.00591 3.07674 0.01874 -0.05001 -3.10801 -3.06925 -0.00500 0.06624 3.13048 1.06162 -1.04337 -3.12568 -0.94304 -3.04803 1.15284 -3.07486 1.10333 -0.97898 1.03316 -1.05379 3.14094 3.12047 1.03353 -1.05492 -1.01941 -3.10635 1.08838 -0.90422 2.26293 -3.05402 0.11312 1.06199 -2.05406 3.13572 -1.05808 1.04436 1.06645 -3.12735 -1.02491 -1.07462 1.01477 3.11721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001959 0.000260 0.000081 0.000017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.826790e-09 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 3 3 4 4 5 6 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 7 7 14 15 18 19 18 7 8 9 21 8 22 23 10 11 12 24 13 25 14 26 14 27 16 17 18 28 29 30 31 32 33 20 34 35 36 37 38 1.8409 1.8506 1.415 1.5006 1.388 1.4969 1.2532 1.5221 1.5634 1.504 1.0989 1.5119 1.0945 1.0935 1.4161 1.4181 1.4112 1.0965 1.409 1.095 1.4162 1.0937 1.4151 1.0946 1.5365 1.5403 1.5532 1.1033 1.1026 1.1028 1.1013 1.103 1.1046 1.5247 1.1059 1.1052 1.1052 1.1035 1.1032 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0011|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 14 18 7 7 8 8 9 1 1 1 2 2 6 6 7 7 22 6 6 10 9 9 12 9 9 13 10 10 14 11 11 14 3 3 12 3 3 3 16 16 17 15 15 15 28 28 29 15 15 15 31 31 32 4 4 5 4 4 4 20 20 34 19 19 19 36 36 37 3 4 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 19 9 21 9 21 21 2 6 8 6 8 22 23 22 23 23 10 11 11 12 24 24 13 25 25 14 26 26 14 27 27 12 13 13 16 17 18 17 18 18 28 29 30 29 30 30 31 32 33 32 33 33 5 15 15 20 34 35 34 35 35 36 37 38 37 38 38 120.2824 116.178 123.9994 112.6937 122.1403 113.8752 114.2905 111.6735 120.8875 118.6542 117.4547 118.048 117.2481 118.6042 116.5702 118.0125 115.5344 120.1546 121.0609 118.6828 121.2169 119.3934 119.3889 120.6059 119.6928 119.6966 119.4483 119.705 120.8413 120.1362 121.2858 118.577 123.8123 116.1317 119.8954 110.969 102.9991 110.6643 112.5924 110.2885 109.1195 109.3441 111.558 110.1727 108.9707 109.2533 107.4947 110.1077 109.0543 110.5805 109.0156 109.2 108.8518 123.2468 111.4251 125.3111 106.6767 108.2008 108.2468 112.6237 112.8836 108.0298 109.7413 110.9822 110.9023 108.3391 108.4708 108.3266 -DE/DX = -0.0003|-DE/DX = 0.0004|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 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 15 15 14 14 14 19 19 18 18 18 9 9 21 21 9 9 21 21 7 7 8 8 21 21 1 1 2 2 6 6 11 11 6 6 10 10 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 27 3 3 3 17 17 17 18 18 18 3 3 3 16 16 16 18 18 18 3 3 16 16 17 17 4 4 4 34 34 34 35 35 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 14 14 15 15 15 18 18 19 19 19 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 12 13 16 17 18 5 15 20 34 35 1 2 1 2 22 23 22 23 10 11 10 11 10 11 22 23 22 23 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 3 13 3 13 3 12 3 12 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 4 5 4 5 4 5 36 37 38 36 37 38 36 37 54.8928 -129.7319 50.0049 170.7162 -72.7751 -0.7069 -179.2786 179.16 -59.4262 57.4115 1.5521 -141.1758 146.6256 3.8977 -6.7722 139.6455 -150.8063 -4.3886 -125.838 57.877 -54.3215 129.3935 89.5775 -86.7075 4.4893 -139.7989 144.6642 0.3761 -176.6635 3.0054 -0.2908 179.3781 177.4301 -3.3592 1.0916 -179.6977 -0.7864 178.3734 179.5447 -1.2955 -0.8103 179.5494 179.979 0.3387 176.2842 1.0739 -2.8658 -178.0761 -175.8548 -0.2868 3.7951 179.3632 60.8263 -59.7807 -179.0885 -54.0323 -174.6393 66.0529 -176.1767 63.2163 -56.0915 59.1954 -60.3778 179.9627 178.79 59.2168 -60.4427 -58.4078 -177.9809 62.3596 -51.8077 129.6561 -174.9826 6.4812 60.8474 -117.6888 179.6636 -60.6235 59.8375 61.1029 -179.1842 -58.7232 -61.5711 58.1418 -DE/DX = -0.002|-DE/DX = -0.0019|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = 0.0006|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.0646999999998 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AuxInfo=1/0/N:20,16,17,19,10,11,12,13,8,9,14,6,18,15,7,1,2,5,4,3/E:(2,3)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,18.1/rA:38ClClOOO1CCCC3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s6s7;s6;s9;s9;s10;s11;s3s12s13;s3;s15;s15;s4s5s15;s4;s19;s6;s8;s8;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.054511 0.000000 6.606848 8.305751 0.000000 8.736092 10.182670 2.846782 0.000000 8.130900 10.008187 3.567858 2.324768 0.000000 2.929545 2.887723 5.754229 7.349868 7.246931 0.000000 1.840864 1.850645 6.760113 8.576262 8.226123 1.522069 0.000000 2.888599 2.888284 6.765944 8.121806 7.622546 1.563392 1.511934 0.000000 3.325039 4.217472 4.252563 5.972395 5.953133 1.504033 2.671894 2.684802 0.000000 4.406261 5.401195 3.764366 4.893899 4.784803 2.531277 3.782132 3.262806 1.416124 0.000000 3.416947 4.664376 3.704826 5.980322 6.157559 2.544375 3.311503 3.831191 1.418059 2.438024 0.000000 5.323864 6.659652 2.497585 3.560249 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7.031397 4.380179 6.175262 4.794982 3.823836 4.983751 4.304303 2.449631 0.000000 10.556535 11.510656 4.978336 2.423905 4.239324 8.663382 10.057813 9.441501 7.469335 6.316846 7.671348 5.237266 6.822392 5.552122 4.838195 6.184440 5.046749 3.716079 1.524656 0.000000 3.815335 2.870272 6.242481 7.717836 7.880285 1.098909 2.194288 2.245556 2.197616 3.098359 3.092405 4.362865 4.356981 4.874153 7.331186 7.423943 8.600810 7.537847 8.310321 8.782217 0.000000 2.955284 3.805445 6.534447 7.772334 6.987154 2.282356 2.228095 1.094544 2.883372 3.139222 4.025910 4.375709 5.041946 5.187915 7.060273 6.605315 8.546874 7.120378 8.275573 9.216766 3.156027 0.000000 3.792317 2.971745 7.668816 8.822966 8.367019 2.297141 2.243806 1.093497 3.569597 4.017896 4.772465 5.418058 5.995515 6.267335 8.405948 8.167785 9.856512 8.400306 9.212087 9.937080 2.533203 1.850837 0.000000 4.829992 5.523017 4.660748 5.289935 5.013476 2.732349 3.963852 3.035678 2.175332 1.096536 3.432222 2.170850 3.911897 3.433478 5.249336 5.367670 6.708475 4.969960 5.651845 6.447856 3.200494 2.845180 3.568643 0.000000 3.090336 4.164678 4.571202 6.998080 7.198309 2.757925 3.128891 4.051255 2.179043 3.432503 1.094995 3.923362 2.170944 3.437537 5.757870 5.674217 6.759440 6.596524 8.088762 8.676267 3.196015 4.405674 4.957296 4.339755 0.000000 6.257700 7.568194 2.774869 2.839259 2.812654 4.701450 5.911355 5.313824 3.448147 2.171918 3.921716 1.093691 3.447263 2.188540 3.041885 3.589329 4.439076 2.523403 3.429099 4.412806 5.180449 4.957375 6.006995 2.491357 5.016668 0.000000 5.028526 6.659226 2.581545 5.370271 5.849025 4.729260 5.394661 5.959352 3.454685 3.909764 2.187532 3.432933 1.094599 2.163927 3.808267 3.976578 4.470892 4.986390 6.713378 7.288144 5.200741 5.988634 6.934637 5.006271 2.519963 4.340751 0.000000 6.503934 8.997117 2.752015 4.585638 3.932813 6.810745 7.329146 7.451056 5.432568 5.134370 4.800539 4.135266 3.695496 3.261798 2.168247 1.103348 2.754190 3.491243 5.913158 7.002288 7.616636 6.932537 8.486817 5.966301 5.442896 4.397118 3.589115 0.000000 5.800107 8.176513 2.777087 4.076461 2.886471 5.775652 6.383904 6.195685 4.459872 3.864997 4.296790 2.965897 3.496609 2.713435 2.195810 1.102609 3.520746 2.824693 5.152421 6.416716 6.633624 5.555087 7.168428 4.503547 5.147710 3.088825 3.917716 1.795576 0.000000 7.474979 9.939422 3.457783 4.062530 2.698140 7.538695 8.154611 7.955897 6.185328 5.505370 5.915845 4.408772 4.901594 4.024622 2.178419 1.102756 2.862060 2.745899 5.105726 6.408576 8.364235 7.272785 8.910223 6.085980 6.730935 4.239557 5.067984 1.798850 1.778444 0.000000 9.141335 10.893751 2.598076 2.579186 3.873392 8.312658 9.355540 9.292496 6.817508 6.164056 6.270485 4.781222 4.918459 3.990008 2.179830 3.508756 1.101323 2.743398 3.902831 4.342363 8.735206 8.994126 10.158436 6.902276 7.066859 4.570763 4.782168 3.764427 4.352621 3.856062 0.000000 8.386491 10.465452 2.593437 3.914013 4.438410 8.129589 8.930176 9.078783 6.641592 6.256912 5.853928 4.985571 4.461842 3.892452 2.167541 2.790823 1.102988 3.478803 5.347438 6.011513 8.690914 8.740713 10.052908 7.135764 6.493446 5.069001 4.064436 2.529254 3.777763 3.225220 1.794738 0.000000 9.288201 11.428356 3.371402 3.318664 3.472237 8.892421 9.762869 9.655386 7.402878 6.705339 6.904988 5.339000 5.583997 4.640954 2.188317 2.824715 1.104614 2.784820 4.487676 5.335626 9.495726 9.172682 10.577482 7.389227 7.704417 5.059207 5.463193 3.100899 3.855763 2.684435 1.798122 1.795584 0.000000 9.144425 10.276370 4.486214 2.120845 2.710936 7.392255 8.688951 7.892085 6.264542 4.931795 6.731231 3.961673 6.066163 4.688828 4.148531 5.115326 4.951782 2.711019 1.105896 2.201091 7.685313 7.502152 8.385870 4.871497 7.814146 2.914722 6.759459 6.108297 5.045298 5.280048 4.693713 5.955367 5.190486 0.000000 10.305269 11.734576 4.895204 2.120889 2.675672 8.854988 10.081505 9.384532 7.598807 6.334543 7.842207 5.158346 6.934956 5.533906 4.132661 5.138323 4.455961 2.696938 1.105153 2.203720 9.226362 8.914512 9.969517 6.425449 8.904079 4.175797 7.426916 6.103735 5.395589 5.021292 4.158096 5.552595 4.362301 1.789115 0.000000 11.323977 12.157569 6.021770 3.396957 4.884239 9.312976 10.727673 9.995416 8.211948 6.996183 8.543278 6.028230 7.783845 6.500811 5.828580 7.100130 6.075182 4.579548 2.164360 1.105225 9.388562 9.761431 10.401455 6.976288 9.562543 5.131077 8.311150 7.975167 7.269685 7.246753 5.397635 7.069741 6.272509 2.548725 2.555122 0.000000 11.143569 12.205719 5.128366 2.681020 4.653199 9.383177 10.753485 10.244456 8.113106 7.044389 8.144212 5.862589 7.158368 5.936788 4.921997 6.342368 4.784828 3.992384 2.178800 1.103494 9.515880 10.022774 10.800421 7.297217 9.107844 5.121257 7.471975 7.067003 6.750186 6.523155 3.942961 5.712737 5.007042 3.115587 2.551701 1.790726 0.000000 10.071167 10.804276 4.728514 2.673132 4.667821 8.010488 9.453058 8.891461 6.871357 5.808343 7.071300 4.834870 6.309893 5.147923 4.925335 6.314173 5.239654 3.994038 2.177582 1.103213 8.024347 8.784340 9.353531 5.969175 8.035922 4.150491 6.797829 7.060596 6.464527 6.715716 4.494356 6.094280 5.734133 2.550408 3.116091 1.791982 1.788954 0.000000 0.6128219 0.1069096 0.0999126 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= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 66902 LenC2= 11218 LenP2D= 34730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.04D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 238 238 239 240 240 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1726.47138155206 -1726.49969493228 -0.028313380218 -1726.74469889623 -0.245003963949 -1725.84112383132 0.903575064910 -1726.81118351818 -0.970059686863 -1726.89966132904 -0.088477810853 -1726.90125330803 -0.001591978991 -1726.90147047960 -0.000217171570 -1726.90151220500 -0.000041725402 -1726.90151554752 -0.000003342525 -1726.90178557413 -0.000270026610 -1726.90178798624 -0.000002412103 -1726.90178697640 0.000001009834 -1726.90178818469 -0.000001208288 -1726.90178821715 -0.000000032458 -1726.90178821806 -0.000000000913 -1726.90178821816 -0.000000000096 -1726.90178821818 -0.000000000018 -1726.90178822 18 1.721953092282e+03 -7.758774268456e+03 2.465035537779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. -8.89025240e-01 8.32996020e-01 4.44803506e-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 38 17 17 8 8 8 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 -0.012014797 -0.018047298 -0.025604536 0.034739534 -0.005982667 0.005615137 -0.018344556 -0.005960634 0.043652299 -0.004534173 -0.009251992 0.016326095 0.011408695 0.015481198 -0.035126444 -0.017989741 -0.009922223 0.020881014 -0.004155026 0.014786511 0.005597984 0.006651394 0.028390908 -0.010008425 0.015052163 0.003012612 -0.001898449 -0.003151017 0.006013751 0.002342956 0.000198062 -0.010468999 0.004724594 -0.000101185 0.016716046 0.003982039 0.011599956 -0.013108299 0.002470919 0.007811707 0.002941630 -0.002285650 -0.010929210 -0.017305109 -0.022696678 -0.003005709 -0.004568546 -0.018423399 -0.005991993 -0.002646565 0.010786104 -0.004620718 -0.021016048 0.015502418 -0.006285251 0.029055054 -0.007069738 -0.002020746 -0.004865131 0.007784568 0.005305424 -0.003145541 0.003709434 -0.005816083 -0.000812537 -0.004367464 0.006984776 0.003469766 -0.000629908 0.003182612 0.005731345 -0.000461570 0.005338777 -0.001758990 -0.001677181 -0.007480069 0.000566621 0.001012012 -0.004263967 -0.004224947 0.000084682 -0.002047716 -0.002553416 0.005593982 0.003222695 0.003760861 -0.000000985 -0.003521887 -0.000883971 -0.004069527 0.000226182 0.005757458 0.001441661 0.002829253 -0.006197629 -0.000330474 -0.001467108 -0.000172535 -0.005466958 0.006268212 0.001324741 -0.005727542 0.000386160 -0.000811432 -0.008225908 -0.000582564 0.005697673 -0.003031114 -0.006289613 -0.001207293 0.000363997 0.003407526 0.002205629 0.005230055 0.043652299 0.011018338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1726.92906994108 -1726.92905529760 0.000014643474 -1726.92929569724 -0.000240399641 -1726.92927476622 0.000020931029 -1726.92929906495 -0.000024298734 -1726.92929938887 -0.000000323921 -1726.92929950994 -0.000000121066 -1726.92929951201 -0.000000002069 -1726.92929951202 -0.000000000015 -1726.92929951207 -0.000000000047 -1726.92929951 10 1.720409126588e+03 -7.603326326257e+03 2.388355189458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.709519 -100.707645 -18.813036 -18.784018 -18.769973 -10.033408 -10.024897 -9.987661 -9.965516 -9.964817 -9.943819 -9.932221 -9.924158 -9.914887 -9.912335 -9.912092 -9.908406 -9.901145 -9.895452 -9.892240 -9.188347 -9.186492 -7.014628 -7.012668 -7.000275 -6.999840 -6.998574 -6.997993 -1.017838 -0.956709 -0.938394 -0.854891 -0.785807 -0.757369 -0.750631 -0.739308 -0.707521 -0.684361 -0.677231 -0.633708 -0.605975 -0.585071 -0.567231 -0.549181 -0.540188 -0.517385 -0.506750 -0.489583 -0.471199 -0.453952 -0.445141 -0.430810 -0.421815 -0.412965 -0.406901 -0.403229 -0.389397 -0.382832 -0.374893 -0.370397 -0.364436 -0.359926 -0.358583 -0.351534 -0.348575 -0.336569 -0.334870 -0.331133 -0.325076 -0.323486 -0.316537 -0.310771 -0.305195 -0.287709 -0.275099 -0.272505 -0.266489 -0.264128 -0.260715 -0.246536 -0.232744 -0.227180 -0.201853 -0.065301 -0.056879 -0.044780 -0.038738 -0.021542 0.039601 0.053079 0.060496 0.074276 0.083890 0.088432 0.096260 0.098042 0.103466 0.113401 0.114347 0.125994 0.136382 0.138037 0.140203 0.150692 0.154964 0.158084 0.164418 0.167041 0.174773 0.180979 0.183711 0.184839 0.187372 0.192462 0.193321 0.199409 0.205412 0.215591 0.217590 0.231783 0.235712 0.243285 0.251178 0.255455 0.264306 0.268333 0.276860 0.277888 0.282940 0.290846 0.301206 0.308558 0.313469 0.316953 0.329364 0.333844 0.340713 0.344755 0.352022 0.355898 0.359637 0.365080 0.373754 0.377199 0.385600 0.393951 0.402862 0.403285 0.408579 0.418925 0.421559 0.426811 0.434331 0.445577 0.455604 0.465314 0.467961 0.472988 0.483181 0.497287 0.519976 0.532547 0.543822 0.552479 0.567261 0.592065 0.603479 0.623002 0.633428 0.647408 0.652872 0.689761 0.702963 0.705647 0.718271 0.719330 0.739399 0.754779 0.759703 0.779192 0.810538 0.835366 0.844723 0.849135 0.861028 0.873058 0.890001 0.897065 0.909378 0.926154 0.934187 0.952345 0.957541 0.987385 0.998373 0.999574 1.000191 1.018160 1.040309 1.043747 1.052874 1.062582 1.072344 1.079635 1.083365 1.107584 1.112591 1.125355 1.139629 1.155156 1.172338 1.185330 1.203634 1.254596 1.288258 1.312314 1.315834 1.329565 1.350959 1.412576 1.485377 1.719660 1.781061 1.821367 5.875191 5.888700 5.890829 5.907121 5.916906 5.930468 8.663055 8.789077 22.291135 22.413813 22.435988 22.488153 22.525287 22.574736 22.577295 22.582918 22.610341 22.615422 22.639867 22.646265 22.657751 22.721159 22.784089 41.531553 41.555902 41.582245 217.546083 217.684399 137.016922 137.016942 29.115099 29.116336 29.116599 15.955512 15.960340 15.960255 15.956649 15.959613 15.956343 15.956414 15.955170 15.954411 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S 0.74385 1.22400 0.97469 1.01080 1.09112 0.92809 1.80274 1.78639 1.79792 0.22714 0.22865 0.22782 0.92483 0.71464 0.86046 0.94508 0.63223 0.86722 0.74385 1.22400 0.97459 1.01106 1.08979 0.91372 1.78784 1.80276 1.79654 0.22864 0.22733 0.22801 0.73200 0.92331 0.84206 0.65504 0.95563 0.83970 1.13236 0.85933 0.94230 0.92716 1.01457 1.31109 1.09462 0.21710 0.45406 0.34683 1.13241 0.85922 0.95176 0.90731 1.19553 1.04014 1.17625 0.39822 0.23088 0.36042 1.13253 0.85913 0.97623 0.85766 1.06777 1.23628 1.07152 0.38789 0.39037 0.24724 1.17426 0.81414 0.73480 0.53516 0.86291 0.88524 0.89466 0.00644 0.14635 0.16018 1.17455 0.81400 0.72026 0.80938 0.81199 0.79439 0.88184 0.11828 0.07838 0.15898 1.17427 0.81432 0.73787 0.58987 0.90314 0.87581 0.88856 0.17714 0.13713 0.14947 1.17435 0.81401 0.75259 0.41833 0.88015 0.89718 0.82262 -0.13209 -0.20662 0.08920 1.17438 0.81398 0.74846 0.58696 0.91171 0.90433 0.79665 0.07580 0.20102 0.22280 1.17440 0.81401 0.75218 0.56331 0.92697 0.89120 0.79156 0.13094 0.11596 0.22737 1.17433 0.81403 0.74937 0.53511 0.93001 0.88357 0.81838 0.06751 0.09446 0.23275 1.17437 0.81405 0.75084 0.55708 0.90728 0.90532 0.80940 0.05648 0.19507 0.22569 1.17446 0.81397 0.77257 0.33398 0.77587 0.90730 0.84461 -0.04447 -0.06693 0.14468 1.17455 0.81378 0.74792 0.51315 0.83651 0.87232 0.77657 0.00328 0.05787 0.00367 1.17421 0.81427 0.72422 0.70539 0.92086 0.91338 0.89066 0.20658 0.20116 0.16304 1.17423 0.81424 0.72686 0.70518 0.87666 0.91328 0.92761 0.15304 0.20919 0.20805 1.17466 0.81379 0.80629 0.27050 0.73699 0.87826 0.81511 0.16935 0.05618 0.07560 1.17444 0.81420 0.75056 0.60353 0.93617 0.69980 0.93725 0.16247 0.05499 0.09633 1.17421 0.81436 0.72619 0.68348 0.92443 0.91866 0.87866 0.21222 0.19770 0.14120 0.50904 0.20057 0.50681 0.22299 0.50854 0.22122 0.51525 0.24675 0.51452 0.23352 0.51584 0.24114 0.51168 0.23556 0.50871 0.26626 0.50823 0.24279 0.50686 0.25324 0.50695 0.23514 0.50819 0.25732 0.50815 0.28029 0.51308 0.26385 0.51268 0.25429 0.50709 0.28076 0.50845 0.26087 0.50809 0.25564 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 38 Cl Cl O O O 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 0.012330 0.024160 -0.299414 -0.252157 -0.226615 -0.214128 -0.362046 -0.447572 0.490290 -0.436099 -0.387907 -0.299534 -0.395588 0.343979 0.200383 -0.713758 -0.708353 0.203252 -0.229738 -0.671130 0.290388 0.270207 0.270236 0.237998 0.251959 0.243015 0.252757 0.225030 0.248989 0.239904 0.257915 0.234491 0.211565 0.223063 0.233026 0.212151 0.230683 0.236268 0.00000 -1.12885858e+00 8.80137384e-01 6.82607369e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8693 2.2371 0.1735 3.6424 -134.2068 -118.8980 -139.3489 5.0289 -2.1551 1.7946 -3.3889 11.9199 -8.5310 5.0289 -2.1551 1.7946 -391.6317 41.8887 -22.2263 -97.3964 76.5241 -16.3101 -50.0914 1.0661 -10.5030 -16.2527 -11517.1814 -1598.5253 -944.9000 456.4162 -508.7142 322.1754 -85.3275 -492.4936 -53.0027 -1958.7807 -2046.5615 -423.1524 0.0522 -145.1735 149.0489 0 -1726.9292995 8.391E-9 3.483E-4 -2.519552,8.8621338,-6.3425818,3.7388925,-1.6022766,1.3342392 C01 [X(C15H18Cl2O3)] -1.1288586 0.8801374 0.0682607 @ -0.000001425 0.000140251 0.000080979 -0.000017718 0.000001465 -0.000047342 0.000790134 -0.001917463 0.000186339 0.000016698 -0.000251096 0.000032662 0.000031464 0.000374540 -0.001031163 0.000003145 0.000182506 0.000366935 0.000129583 0.000126313 -0.000598441 -0.000157101 0.000355306 -0.000008505 -0.000075031 0.000061048 -0.000195396 -0.000034159 -0.000227436 -0.000789443 -0.000155530 0.000386656 0.000756245 -0.000094265 0.000012385 -0.000553842 -0.000132819 -0.000093973 0.000743904 -0.000585712 0.000516333 0.000275768 -0.000198012 0.001331114 -0.000252857 0.000014682 0.000092180 0.000048169 -0.000164278 0.000036328 -0.000091941 -0.000118868 -0.000523297 0.000879320 -0.000025439 0.000349448 0.000106198 -0.000013919 -0.000085171 -0.000006293 0.000103649 -0.000706276 0.000213623 0.000059699 0.000004238 0.000162961 -0.000059776 -0.000143387 0.000023669 0.000021683 0.000029116 -0.000017698 0.000068276 -0.000064183 -0.000062413 0.000464189 -0.000228404 -0.000271118 0.000072997 0.000158793 -0.000147045 0.000157641 0.000034662 0.000003639 -0.000099718 0.000149240 -0.000031331 -0.000017454 -0.000196018 0.000224401 0.000099016 -0.000123777 0.000072188 -0.000028135 -0.000075449 -0.000121610 0.000007710 0.000164135 0.000118118 -0.000103732 -0.000011529 0.000055615 -0.000036287 0.000049634 0.000037296 0.000000507 0.000044816 0.000021652 0.000112688 0.000050363 -0.000108010 -0.000034384 -0.000003408 -0.000075234 299.0646999999998 AuxInfo=1/0/N:20,16,17,19,10,11,12,13,8,9,14,6,18,15,7,1,2,5,4,3/E:(2,3)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,18.1/rA:38ClClOOO1CCCC3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s6s7;s6;s9;s9;s10;s11;s3s12s13;s3;s15;s15;s4s5s15;s4;s19;s6;s8;s8;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000103600 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H18Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.0646999999998 0 1 AuxInfo=1/0/N:20,16,17,19,10,11,12,13,8,9,14,6,18,15,7,1,2,5,4,3/E:(2,3)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,18.1/rA:38ClClOOO1CCCC3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s6s7;s6;s9;s9;s10;s11;s3s12s13;s3;s15;s15;s4s5s15;s4;s19;s6;s8;s8;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21278.inp" -scrdir="/scratch/" chk=000103600-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 000103600 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 35 35 16 16 16 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 34.9688527 34.9688527 15.9949146 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 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 3 3 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 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| 0.002049 0.000360 0.112551 0.027989 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.579889e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1767.6327316012 252 576 252 83 83 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 38 38 38 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 0 299.0646999999998 AuxInfo=1/0/N:20,16,17,19,10,11,12,13,8,9,14,6,18,15,7,1,2,5,4,3/E:(2,3)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,18.1/rA:38ClClOOO1CCCC3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s6s7;s6;s9;s9;s10;s11;s3s12s13;s3;s15;s15;s4s5s15;s4;s19;s6;s8;s8;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.054511 0.000000 6.606849 8.305751 0.000000 8.736092 10.182670 2.846782 0.000000 8.130900 10.008187 3.567858 2.324768 0.000000 2.929545 2.887723 5.754229 7.349868 7.246931 0.000000 1.840864 1.850645 6.760113 8.576262 8.226123 1.522068 0.000000 2.888598 2.888284 6.765943 8.121806 7.622546 1.563392 1.511934 0.000000 3.325039 4.217472 4.252563 5.972395 5.953134 1.504033 2.671895 2.684802 0.000000 4.406261 5.401195 3.764366 4.893898 4.784803 2.531277 3.782132 3.262806 1.416125 0.000000 3.416948 4.664376 3.704826 5.980321 6.157558 2.544376 3.311504 3.831192 1.418059 2.438024 0.000000 5.323865 6.659652 2.497585 3.560248 3.618123 3.835257 5.018862 4.626107 2.463400 1.411188 2.828377 0.000000 4.520266 6.068490 2.401802 4.955365 5.302723 3.837811 4.663474 5.036711 2.455754 2.815363 1.409006 2.450659 0.000000 5.364421 6.940236 1.415006 3.604168 3.959587 4.344522 5.374710 5.363027 2.841508 2.441717 2.447441 1.416154 1.415117 0.000000 7.324862 9.317910 1.500573 2.431858 2.496621 6.720423 7.641683 7.494335 5.236159 4.522766 4.861112 3.173316 3.634508 2.528909 0.000000 6.662716 9.034107 2.502545 3.765634 2.844636 6.630399 7.287498 7.187402 5.232510 4.659640 4.863153 3.555009 3.805699 2.989565 1.536496 0.000000 8.572421 10.572852 2.379894 2.921137 3.505236 8.053471 8.967406 8.933338 6.551113 5.941138 5.976557 4.578151 4.620370 3.731174 1.540261 2.559607 0.000000 7.979683 9.763011 2.511770 1.388021 1.253229 6.986300 8.047974 7.611905 5.582828 4.528408 5.577118 3.178220 4.551075 3.191103 1.553171 2.535378 2.520294 0.000000 9.653563 10.900332 4.267750 1.496937 2.751421 8.016451 9.311165 8.646400 6.774439 5.532560 7.031397 4.380179 6.175262 4.794982 3.823836 4.983751 4.304303 2.449631 0.000000 10.556535 11.510656 4.978336 2.423905 4.239324 8.663382 10.057813 9.441501 7.469334 6.316846 7.671348 5.237265 6.822392 5.552122 4.838195 6.184440 5.046749 3.716079 1.524656 0.000000 3.815335 2.870273 6.242481 7.717835 7.880285 1.098909 2.194288 2.245557 2.197615 3.098359 3.092405 4.362865 4.356980 4.874152 7.331186 7.423943 8.600810 7.537846 8.310320 8.782216 0.000000 2.955284 3.805445 6.534447 7.772334 6.987155 2.282355 2.228094 1.094544 2.883372 3.139221 4.025910 4.375709 5.041946 5.187915 7.060273 6.605315 8.546873 7.120378 8.275573 9.216766 3.156027 0.000000 3.792316 2.971745 7.668816 8.822966 8.367019 2.297141 2.243806 1.093497 3.569597 4.017896 4.772466 5.418059 5.995515 6.267335 8.405948 8.167785 9.856512 8.400307 9.212087 9.937080 2.533203 1.850837 0.000000 4.829992 5.523017 4.660748 5.289935 5.013476 2.732348 3.963852 3.035678 2.175331 1.096536 3.432221 2.170850 3.911897 3.433478 5.249336 5.367670 6.708475 4.969960 5.651845 6.447856 3.200493 2.845180 3.568644 0.000000 3.090337 4.164678 4.571202 6.998080 7.198309 2.757925 3.128892 4.051255 2.179043 3.432504 1.094995 3.923363 2.170943 3.437538 5.757870 5.674217 6.759439 6.596524 8.088762 8.676267 3.196015 4.405674 4.957296 4.339755 0.000000 6.257701 7.568194 2.774869 2.839258 2.812654 4.701450 5.911356 5.313824 3.448147 2.171918 3.921716 1.093691 3.447264 2.188540 3.041886 3.589330 4.439076 2.523403 3.429099 4.412806 5.180449 4.957375 6.006995 2.491357 5.016669 0.000000 5.028527 6.659226 2.581545 5.370270 5.849025 4.729260 5.394661 5.959352 3.454685 3.909764 2.187531 3.432933 1.094599 2.163928 3.808267 3.976578 4.470891 4.986391 6.713378 7.288144 5.200741 5.988633 6.934637 5.006271 2.519963 4.340751 0.000000 6.503934 8.997116 2.752015 4.585638 3.932813 6.810745 7.329145 7.451055 5.432568 5.134370 4.800538 4.135265 3.695496 3.261798 2.168247 1.103348 2.754190 3.491243 5.913158 7.002288 7.616635 6.932537 8.486817 5.966301 5.442896 4.397118 3.589114 0.000000 5.800107 8.176513 2.777087 4.076461 2.886471 5.775652 6.383904 6.195684 4.459872 3.864996 4.296789 2.965897 3.496609 2.713435 2.195810 1.102610 3.520746 2.824693 5.152421 6.416716 6.633623 5.555087 7.168428 4.503547 5.147710 3.088825 3.917715 1.795577 0.000000 7.474979 9.939422 3.457783 4.062530 2.698140 7.538695 8.154611 7.955897 6.185328 5.505370 5.915844 4.408771 4.901594 4.024622 2.178419 1.102756 2.862060 2.745899 5.105726 6.408576 8.364235 7.272785 8.910223 6.085980 6.730935 4.239557 5.067984 1.798850 1.778445 0.000000 9.141335 10.893751 2.598076 2.579186 3.873391 8.312658 9.355540 9.292496 6.817507 6.164056 6.270485 4.781222 4.918459 3.990008 2.179829 3.508755 1.101323 2.743397 3.902830 4.342362 8.735205 8.994125 10.158435 6.902275 7.066859 4.570763 4.782167 3.764427 4.352621 3.856062 0.000000 8.386491 10.465452 2.593437 3.914014 4.438411 8.129589 8.930176 9.078783 6.641592 6.256912 5.853928 4.985571 4.461842 3.892453 2.167542 2.790823 1.102988 3.478803 5.347439 6.011513 8.690914 8.740713 10.052908 7.135764 6.493446 5.069002 4.064436 2.529254 3.777763 3.225221 1.794739 0.000000 9.288201 11.428357 3.371403 3.318665 3.472238 8.892422 9.762869 9.655386 7.402878 6.705339 6.904987 5.339000 5.583997 4.640954 2.188317 2.824715 1.104614 2.784820 4.487677 5.335626 9.495726 9.172682 10.577483 7.389227 7.704417 5.059207 5.463193 3.100899 3.855764 2.684436 1.798122 1.795584 0.000000 9.144425 10.276370 4.486214 2.120845 2.710936 7.392255 8.688951 7.892085 6.264541 4.931795 6.731230 3.961673 6.066163 4.688827 4.148531 5.115326 4.951782 2.711019 1.105897 2.201091 7.685313 7.502152 8.385870 4.871496 7.814146 2.914721 6.759459 6.108297 5.045297 5.280048 4.693713 5.955367 5.190487 0.000000 10.305269 11.734576 4.895204 2.120889 2.675672 8.854988 10.081505 9.384532 7.598806 6.334543 7.842206 5.158345 6.934956 5.533906 4.132661 5.138323 4.455961 2.696938 1.105153 2.203720 9.226361 8.914512 9.969517 6.425448 8.904079 4.175797 7.426916 6.103734 5.395589 5.021291 4.158096 5.552595 4.362301 1.789115 0.000000 11.323977 12.157569 6.021770 3.396957 4.884238 9.312976 10.727673 9.995416 8.211948 6.996183 8.543277 6.028229 7.783845 6.500811 5.828580 7.100129 6.075182 4.579548 2.164360 1.105225 9.388561 9.761431 10.401455 6.976288 9.562543 5.131077 8.311150 7.975167 7.269685 7.246753 5.397635 7.069741 6.272509 2.548725 2.555122 0.000000 11.143569 12.205719 5.128366 2.681020 4.653198 9.383177 10.753485 10.244456 8.113105 7.044389 8.144212 5.862588 7.158368 5.936788 4.921996 6.342368 4.784828 3.992384 2.178800 1.103495 9.515879 10.022773 10.800421 7.297217 9.107844 5.121256 7.471975 7.067002 6.750185 6.523154 3.942960 5.712737 5.007041 3.115587 2.551701 1.790726 0.000000 10.071168 10.804276 4.728514 2.673133 4.667821 8.010488 9.453058 8.891461 6.871356 5.808343 7.071300 4.834869 6.309893 5.147923 4.925335 6.314173 5.239655 3.994038 2.177582 1.103213 8.024346 8.784340 9.353531 5.969175 8.035922 4.150491 6.797829 7.060596 6.464527 6.715716 4.494356 6.094280 5.734133 2.550408 3.116091 1.791982 1.788954 0.000000 C15H18Cl2O3 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 0 299.0646999999998 AuxInfo=1/0/N:20,16,17,19,10,11,12,13,8,9,14,6,18,15,7,1,2,5,4,3/E:(2,3)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,18.1/rA:38ClClOOO1CCCC3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s6s7;s6;s9;s9;s10;s11;s3s12s13;s3;s15;s15;s4s5s15;s4;s19;s6;s8;s8;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6128219 0.1069096 0.0999126 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= 13530 NPrTT= 66902 LenC2= 11218 LenP2D= 34730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.04D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 238 239 240 240 240 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1726.52150051803 -1726.50089518424 0.020605333794 -1726.76279701569 -0.261901831452 -1725.86585183562 0.896945180074 -1726.83980476151 -0.973952925897 -1726.92527816098 -0.085473399465 -1726.92880377026 -0.003525609280 -1726.92905952948 -0.000255759222 -1726.92910696522 -0.000047435743 -1726.92911491883 -0.000007953608 -1726.92931716634 -0.000202247509 -1726.92931899322 -0.000001826877 -1726.92931776604 0.000001227181 -1726.92931941837 -0.000001652335 -1726.92931949969 -0.000000081322 -1726.92931950170 -0.000000002002 -1726.92931950173 -0.000000000039 -1726.92931950178 -0.000000000041 -1726.92931950 18 1.720408960785e+03 -7.603326032895e+03 2.388355021007e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 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= 730000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.32D+02 8.33D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.12D+02 3.35D+00. 114 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 3.89D-01 7.91D-02. 114 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 2.68D-04 3.01D-03. 78 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 8.90D-08 2.28D-05. 6 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 7.22D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.89D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 542 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.137 -10.265 177.062 6.441 9.782 144.751 375.080 -20.768 309.852 18.951 37.019 283.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4086.300S 2017-07-29T17:26:33.000+02:00 -100.70952 -100.70765 -18.81303 -18.78401 -18.76997 -10.03340 -10.02490 -9.98766 -9.96552 -9.96482 -9.94382 -9.93222 -9.92417 -9.91490 -9.91234 -9.91209 -9.90841 -9.90115 -9.89545 -9.89226 -9.18835 -9.18650 -7.01463 -7.01267 -7.00028 -6.99984 -6.99858 -6.99800 -1.01784 -0.95670 -0.93839 -0.85489 -0.78581 -0.75737 -0.75063 -0.73931 -0.70752 -0.68436 -0.67723 -0.63371 -0.60597 -0.58507 -0.56723 -0.54918 -0.54019 -0.51739 -0.50675 -0.48958 -0.47120 -0.45395 -0.44514 -0.43081 -0.42182 -0.41297 -0.40690 -0.40323 -0.38940 -0.38283 -0.37489 -0.37040 -0.36444 -0.35993 -0.35859 -0.35153 -0.34857 -0.33657 -0.33487 -0.33114 -0.32508 -0.32349 -0.31654 -0.31077 -0.30519 -0.28771 -0.27510 -0.27250 -0.26648 -0.26413 -0.26072 -0.24654 -0.23274 -0.22718 -0.20185 -0.06530 -0.05688 -0.04479 -0.03874 -0.02154 0.03960 0.05307 0.06049 0.07429 0.08388 0.08842 0.09625 0.09803 0.10346 0.11339 0.11435 0.12599 0.13638 0.13803 0.14020 0.15069 0.15497 0.15808 0.16441 0.16704 0.17477 0.18096 0.18371 0.18484 0.18738 0.19246 0.19330 0.19940 0.20541 0.21559 0.21759 0.23176 0.23571 0.24328 0.25116 0.25545 0.26429 0.26833 0.27684 0.27787 0.28292 0.29084 0.30118 0.30854 0.31346 0.31697 0.32937 0.33384 0.34070 0.34474 0.35202 0.35587 0.35963 0.36507 0.37376 0.37721 0.38559 0.39395 0.40286 0.40329 0.40855 0.41892 0.42156 0.42679 0.43435 0.44558 0.45561 0.46532 0.46796 0.47297 0.48320 0.49726 0.51999 0.53253 0.54380 0.55250 0.56727 0.59204 0.60346 0.62300 0.63345 0.64737 0.65299 0.68975 0.70296 0.70565 0.71826 0.71934 0.73937 0.75479 0.75970 0.77919 0.81055 0.83539 0.84475 0.84915 0.86102 0.87307 0.89001 0.89706 0.90939 0.92614 0.93418 0.95235 0.95753 0.98736 0.99835 0.99957 1.00020 1.01813 1.04031 1.04373 1.05288 1.06258 1.07234 1.07964 1.08338 1.10759 1.11258 1.12534 1.13962 1.15515 1.17232 1.18533 1.20361 1.25461 1.28822 1.31233 1.31582 1.32955 1.35094 1.41259 1.48539 1.71964 1.78105 1.82139 5.87522 5.88871 5.89085 5.90712 5.91691 5.93048 8.66305 8.78907 22.29113 22.41382 22.43599 22.48815 22.52528 22.57473 22.57730 22.58292 22.61034 22.61542 22.63987 22.64626 22.65775 22.72116 22.78408 41.53155 41.55590 41.58226 217.54608 217.68440 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 38 Cl Cl O O O 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 0.012303 0.024232 -0.299445 -0.252166 -0.226603 -0.214043 -0.362105 -0.447579 0.490099 -0.436049 -0.387876 -0.299610 -0.395332 0.343890 0.200502 -0.713965 -0.708316 0.203181 -0.229912 -0.671075 0.290374 0.270208 0.270230 0.238012 0.251979 0.243032 0.252708 0.225100 0.249037 0.239973 0.257905 0.234482 0.211567 0.223109 0.233048 0.212150 0.230678 0.236274 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 Cl Cl O O O C C C C C C C C C C C C C C C 0.012303 0.024232 -0.299445 -0.252166 -0.226603 0.076331 -0.362105 0.092859 0.490099 -0.198037 -0.135896 -0.056578 -0.142624 0.343890 0.200502 0.000145 -0.004362 0.203181 0.226246 0.008026 0.00000 1.18675484e+00 8.02550652e-01 3.03865087e-02 2.52136575e+02 -1.02649614e+01 1.77062045e+02 6.44128810e+00 9.78219867e+00 1.44751489e+02 -27.7602 -7.0749 -0.0029 -0.0023 -0.0008 1.8364 5.0198 18.4000 23.1541 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.7529 18.3560 23.0809 40.8763 48.0829 62.0078 70.7452 96.3999 114.2047 123.2845 161.1511 186.7779 197.0457 200.1294 238.4698 247.1289 251.2919 261.3852 282.7881 297.3921 312.3377 317.3405 347.9584 375.6930 384.8950 407.7478 425.8471 442.4970 476.7202 500.6160 526.7052 566.3373 589.5558 631.9997 670.6508 683.2905 717.3195 743.2405 751.7052 798.3691 800.1936 816.7419 827.4009 843.8923 869.2545 871.6944 926.2288 934.0013 943.3585 947.7757 970.1490 974.3163 1003.4245 1007.8820 1021.9714 1042.8394 1078.8275 1105.3516 1112.1432 1112.9976 1120.0457 1134.7363 1148.2050 1174.5626 1200.3390 1204.2549 1218.7129 1245.2031 1250.3423 1250.7388 1299.1180 1355.8698 1356.8022 1361.3730 1378.1773 1395.1901 1403.2190 1408.2578 1440.9687 1450.9798 1459.5319 1462.8706 1466.0615 1473.0053 1482.6726 1486.7759 1498.6859 1576.9199 1615.6038 1619.0260 2996.7803 3000.2186 3004.2062 3005.0521 3064.2036 3087.8383 3093.7814 3099.1614 3105.6308 3106.3408 3107.8583 3108.9030 3122.3547 3128.7092 3143.4742 3165.2297 3168.8904 3213.7380 4.3059 4.8310 7.2986 5.4798 6.2976 3.7637 4.2368 5.8101 3.2639 2.9762 5.4028 1.2490 3.0984 2.8056 1.6598 1.8854 2.1603 2.2916 5.1538 3.2599 3.7660 3.3793 4.5273 3.2415 4.5581 2.8864 6.0223 3.8848 3.8451 4.1586 4.6527 3.8033 3.1233 6.6413 3.2035 3.9611 6.2705 3.1501 4.0714 1.8525 1.7234 1.3957 4.0906 1.5162 4.9482 5.1232 1.9533 1.5303 1.7201 1.4555 1.4035 5.1657 1.3782 2.4230 2.3059 1.4285 1.2732 3.4025 1.6345 1.7007 1.4142 1.4740 2.3757 1.4006 2.4314 3.4200 3.8870 3.5275 1.1392 1.3577 1.2784 1.5640 3.9204 2.6107 1.2199 1.2089 1.2652 3.5962 1.2348 1.0522 1.0507 1.0399 1.0558 1.0641 1.0614 1.0690 2.7190 7.4261 7.5641 8.6272 1.0362 1.0352 1.0364 1.0573 1.1066 1.0864 1.0987 1.1000 1.0567 1.0997 1.1022 1.1003 1.1007 1.0893 1.0884 1.0954 1.0957 1.1163 0.0020 0.0010 0.0023 0.0054 0.0086 0.0085 0.0125 0.0318 0.0251 0.0267 0.0827 0.0257 0.0709 0.0662 0.0556 0.0678 0.0804 0.0922 0.2428 0.1699 0.2165 0.2005 0.3230 0.2696 0.3978 0.2827 0.6435 0.4482 0.5149 0.6141 0.7605 0.7187 0.6396 1.5629 0.8489 1.0896 1.9010 1.0253 1.3555 0.6957 0.6502 0.5486 1.6500 0.6362 2.2029 2.2936 0.9873 0.7865 0.9019 0.7703 0.7783 2.8892 0.8176 1.4502 1.4190 0.9153 0.8731 2.4494 1.1911 1.2412 1.0453 1.1183 1.8454 1.1385 2.0640 2.9222 3.4015 3.2225 1.0493 1.2514 1.2712 1.6940 4.2522 2.8508 1.3652 1.3865 1.4678 4.2020 1.5106 1.3052 1.3188 1.3112 1.3370 1.3604 1.3748 1.3923 3.5982 10.8801 11.6325 13.3238 5.4826 5.4903 5.5110 5.6254 6.1215 6.1029 6.1961 6.2250 6.0049 6.2519 6.2723 6.2659 6.3221 6.2822 6.3365 6.4661 6.4828 6.7929 0.3997 0.4553 0.3434 0.7207 0.9430 0.1441 0.9323 0.6230 2.8100 2.6813 1.7461 0.5217 0.9780 3.2848 0.1536 2.0342 3.0910 1.7823 2.9528 2.5988 0.1296 0.9457 16.1936 0.5136 0.6285 0.1596 8.0895 2.3879 8.8830 10.5212 14.5237 2.5451 44.0059 4.9928 13.2117 54.1090 13.3097 6.3780 4.1703 6.5489 2.4619 8.2278 7.4418 34.1848 10.5016 75.1592 10.6899 5.9051 10.4264 1.0582 1.7049 14.5764 2.6938 13.7566 54.4914 43.4717 22.9852 394.3776 21.0449 18.6485 22.7586 3.6190 189.9478 37.3008 28.9849 61.8818 19.2199 16.9569 0.5294 6.7258 1.2415 2.0644 3.4842 6.0516 22.4889 37.4895 20.9710 1.5038 19.4718 4.8931 0.3511 10.6487 9.0662 5.8011 6.3212 19.6291 147.3518 2.3418 82.0465 92.3991 19.7618 12.9470 15.7258 15.8016 12.4579 5.2159 27.2507 8.1697 1.6510 15.5567 40.7447 27.9941 13.3200 12.3302 9.6267 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