Gaussian 09 GINC-KIMIK2025 CBGUSER 000045366 EM64L-G09RevD.01 10-May-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 305.0939999999998 0 1 AuxInfo=1/0/N:14,15,19,21,13,18,10,11,16,17,9,8,6,20,7,12,5,2,1,4,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40ClClONCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s4s8;s6;s6;s1s7;s7;s4;s4;s10;s11;s12;s13;s2s16s17;s18s19;s5;s8;s8;s9;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21330.inp" -scrdir="/scratch/" chk=000045366.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000045366 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R40 R41 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 21 12 20 5 8 9 14 15 6 7 22 10 11 12 13 9 23 24 25 26 16 27 17 28 18 19 29 30 31 32 33 34 35 20 36 20 37 21 38 21 39 40 1.7259 1.7208 1.4211 1.4216 1.4625 1.4625 1.4624 1.5144 1.5166 1.0945 1.3834 1.3836 1.3835 1.3846 1.5203 1.0939 1.0948 1.0978 1.0986 1.3949 1.0861 1.3949 1.0858 1.3951 1.395 1.0848 1.0944 1.0962 1.0971 1.0958 1.0961 1.0958 1.395 1.0869 1.395 1.087 1.3948 1.0871 1.3946 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 9 14 3 3 3 6 6 7 5 5 10 5 5 12 3 3 3 9 9 23 4 4 4 8 8 25 6 6 16 6 6 17 1 1 7 7 7 19 4 4 4 30 30 31 4 4 4 33 33 34 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 14 15 15 6 7 22 7 22 22 10 11 11 12 13 13 9 23 24 23 24 24 8 25 26 25 26 26 16 27 27 17 28 28 7 18 18 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 20 36 36 20 37 37 21 38 38 21 39 39 16 17 17 19 40 40 111.5321 110.453 110.4572 110.4595 110.0937 111.7786 104.6107 112.8982 104.6933 112.2356 119.1782 119.1741 121.6477 120.8825 117.549 121.5685 108.7427 107.1275 112.0434 111.6958 107.7181 109.5571 110.6713 110.1682 111.75 108.4619 109.6072 106.0304 119.1795 121.3959 119.4245 119.1813 122.295 118.5232 122.0819 118.6959 119.2222 119.2008 122.3867 118.401 111.9312 112.603 110.3054 109.4669 104.6691 107.4761 110.628 112.1963 110.5755 108.3663 106.5151 108.3565 120.0007 119.1942 120.8051 119.9956 119.2121 120.7922 119.9999 120.9022 119.0979 120.0025 120.0082 119.9886 120.0043 120.0006 119.9951 120.0062 120.0041 119.9897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 14 14 14 15 15 15 9 9 9 15 15 15 9 9 9 14 14 14 3 3 7 7 22 22 3 3 6 6 22 22 5 5 11 11 5 5 10 10 5 5 13 13 5 5 12 12 3 3 3 23 23 23 24 24 24 6 6 27 27 6 6 28 28 1 1 7 7 7 7 29 29 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 6 7 22 9 23 24 8 25 26 8 25 26 30 31 32 30 31 32 33 34 35 33 34 35 10 11 10 11 10 11 12 13 12 13 12 13 16 27 16 27 17 28 17 28 1 18 1 18 19 29 19 29 4 25 26 4 25 26 4 25 26 20 36 20 36 20 37 20 37 21 38 21 38 21 39 21 39 2 17 2 17 2 16 2 16 19 40 19 40 18 40 18 40 -179.9991 -53.6774 68.0091 -179.9965 -59.1286 61.0492 -58.2317 -178.1757 64.226 179.2684 59.3244 -58.2739 73.4961 -50.337 -170.3962 -164.0054 72.1615 -47.8977 -176.6608 62.1937 -58.9023 60.8431 -60.3024 178.6016 -150.0441 29.9961 84.2674 -95.6925 -38.1058 141.9343 114.6982 -65.3214 -120.526 59.4544 -2.4827 177.4977 -179.9446 -0.055 0.0142 179.9038 179.9505 0.2195 -0.0083 -179.7393 -0.0151 179.9776 -179.9947 -0.0019 -179.981 1.2704 -0.0007 -178.7493 179.2627 -59.7761 55.5632 61.2478 -177.791 -62.4517 -59.1049 61.8563 177.1957 -0.0187 179.9579 -179.9105 0.0661 0.0069 -179.9315 179.7481 -0.1902 179.9962 -0.0261 0.0032 179.9809 0.0021 -179.7048 178.8008 -0.9061 179.9864 0.0176 0.0102 -179.9586 -179.9805 -0.0117 -0.0431 179.9257 -0.0019 179.9177 -179.98 -0.0604 -0.0008 -179.9204 179.7061 -0.2135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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 40 40 40 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= 14878 NPrTT= 73649 LenC2= 12688 LenP2D= 39268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.35D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 61 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00114 0.00158 0.00271 0.00414 0.00568 0.00817 0.01089 0.01505 0.01680 0.01921 0.02100 0.02124 0.02150 0.02157 0.02158 0.02161 0.02163 0.02181 0.02189 0.02192 0.02223 0.02260 0.02303 0.02335 0.02522 0.02553 0.04650 0.05574 0.05710 0.05747 0.06608 0.06952 0.07081 0.07273 0.07496 0.07694 0.08599 0.09082 0.10994 0.12679 0.13151 0.13741 0.14697 0.15297 0.15724 0.15850 0.15922 0.15962 0.15988 0.16005 0.16010 0.16032 0.16113 0.16239 0.16458 0.17128 0.17793 0.18406 0.19483 0.20171 0.20977 0.21819 0.22054 0.22497 0.22953 0.23420 0.24313 0.24867 0.25155 0.25291 0.26218 0.27767 0.29178 0.30822 0.32417 0.32717 0.33674 0.33834 0.33941 0.34049 0.34069 0.34151 0.34178 0.34243 0.34323 0.34571 0.34825 0.35013 0.35109 0.35164 0.35247 0.35253 0.35273 0.35372 0.35760 0.35932 0.36981 0.37381 0.38979 0.40269 0.41865 0.42422 0.42888 0.42958 0.43826 0.44205 0.46485 0.46576 0.47137 0.47428 0.48021 0.50974 0.52774 RFO step: Lambda=-2.32983319D-08. 1 2 0.00070400 0.00000032 0.00000016 0.00000001 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 R40 R41 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 3.47774 3.45367 2.77952 2.78567 2.79949 2.79286 2.79144 2.89473 2.89703 2.10154 2.67862 2.67415 2.66706 2.68438 2.90182 2.09928 2.09320 2.08847 2.11447 2.66759 2.07046 2.67193 2.06476 2.66390 2.66185 2.07033 2.08493 2.11697 2.08727 2.08821 2.11655 2.08680 2.66117 2.06681 2.65827 2.06732 2.66775 2.06675 2.67492 2.06930 2.06950 1.97670 1.97568 1.96562 1.94868 1.87587 1.93354 1.90092 1.96535 1.89594 1.89111 2.09206 2.11095 2.07957 2.16672 2.07432 2.04207 1.85532 1.90763 1.93525 1.95372 1.91705 1.89513 1.94724 1.89458 1.96486 1.88084 1.90392 1.86889 2.10982 2.09611 2.07723 2.10604 2.07575 2.10138 2.09877 2.04055 2.14385 2.12048 2.05465 2.10802 1.92957 1.97162 1.91061 1.88473 1.87836 1.88613 1.91104 1.98201 1.91643 1.88102 1.88392 1.88669 2.07064 2.10886 2.10368 2.07410 2.10729 2.10179 2.07436 2.09699 2.11183 2.09284 2.09469 2.09565 2.07693 2.08010 2.12616 2.09277 2.08582 2.10460 2.91937 -1.20997 0.86841 -3.08302 -0.97136 1.11726 -1.33495 2.87826 0.81244 2.71703 0.64705 -1.41877 0.99366 -1.12060 3.06000 -3.04952 1.11940 -0.98318 -3.05332 1.12661 -0.98781 0.98452 -1.11874 3.05002 2.96347 -0.21552 0.82922 -2.34977 -1.26551 1.83868 2.24510 -0.88249 -1.93670 1.21889 0.16082 -2.96678 3.10167 -0.04701 -0.00319 3.13130 -3.10801 0.03897 -0.00355 -3.13976 0.02067 -3.12696 -3.13469 0.00087 3.12737 -0.00428 -0.00122 -3.13287 -3.12886 -1.05069 0.97258 1.07254 -3.13248 -1.10920 -1.03410 1.04407 3.06734 0.00603 -3.13985 -3.12855 0.00876 0.00724 -3.13709 -3.13982 -0.00097 3.13571 -0.00724 -0.00003 3.14020 0.00075 3.14156 3.13209 -0.01028 3.13704 -0.00222 -0.00028 -3.13954 3.13958 -0.00434 0.00072 3.13998 -0.00048 3.14087 -3.14070 0.00065 0.00013 -3.14121 -3.14068 0.00116 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 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 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 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 0.00001 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 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00000 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0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00064 0.00057 0.00057 -0.00025 -0.00025 -0.00028 -0.00068 -0.00068 -0.00071 -0.00096 -0.00088 -0.00091 -0.00055 -0.00047 -0.00050 0.00021 0.00019 0.00021 -0.00016 -0.00018 -0.00016 -0.00053 -0.00046 -0.00054 -0.00047 -0.00051 -0.00044 0.00061 0.00062 0.00060 0.00061 0.00058 0.00059 0.00009 0.00016 0.00002 0.00009 -0.00011 -0.00009 -0.00004 -0.00002 0.00015 0.00013 0.00014 0.00012 -0.00009 -0.00004 -0.00008 -0.00003 0.00007 0.00008 0.00005 0.00004 0.00005 0.00002 0.00008 0.00010 0.00007 0.00003 0.00001 -0.00004 -0.00006 0.00002 0.00002 -0.00001 0.00000 -0.00008 -0.00007 -0.00006 -0.00005 -0.00001 -0.00001 -0.00006 -0.00006 -0.00007 -0.00006 -0.00005 -0.00003 0.00004 0.00003 0.00004 0.00003 -0.00003 -0.00003 -0.00004 -0.00004 0.00007 0.00007 0.00007 0.00007 0.00005 0.00004 0.00001 0.00004 -0.00005 -0.00001 0.00002 0.00009 0.00000 0.00001 0.00005 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00002 0.00015 0.00020 -0.00003 0.00000 0.00001 0.00003 -0.00003 0.00002 0.00008 -0.00002 -0.00006 -0.00003 0.00002 0.00001 0.00003 0.00005 -0.00001 -0.00008 0.00002 -0.00001 -0.00008 0.00005 0.00004 0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00004 0.00004 0.00001 -0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00012 -0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00021 -0.00020 -0.00017 0.00076 0.00070 0.00071 -0.00009 -0.00007 -0.00009 -0.00050 -0.00049 -0.00051 -0.00091 -0.00083 -0.00086 -0.00052 -0.00044 -0.00047 0.00017 0.00015 0.00014 -0.00015 -0.00017 -0.00018 -0.00052 -0.00053 -0.00052 -0.00052 -0.00054 -0.00054 0.00073 0.00075 0.00072 0.00073 0.00071 0.00073 0.00000 0.00004 0.00000 0.00004 -0.00001 0.00004 -0.00001 0.00004 0.00005 0.00008 0.00003 0.00006 0.00000 0.00005 0.00002 0.00006 0.00053 0.00055 0.00052 0.00050 0.00051 0.00049 0.00055 0.00057 0.00054 0.00002 -0.00003 -0.00002 -0.00007 0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00003 -0.00008 -0.00006 -0.00008 -0.00007 -0.00013 -0.00011 -0.00005 -0.00003 0.00000 0.00002 0.00004 0.00002 0.00004 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00007 0.00008 0.00005 0.00007 3.47779 3.45370 2.77952 2.78571 2.79945 2.79285 2.79146 2.89482 2.89703 2.10155 2.67867 2.67413 2.66703 2.68436 2.90184 2.09927 2.09322 2.08847 2.11442 2.66757 2.07045 2.67196 2.06474 2.66390 2.66185 2.07032 2.08498 2.11698 2.08728 2.08819 2.11653 2.08681 2.66119 2.06681 2.65821 2.06732 2.66774 2.06674 2.67492 2.06930 2.06949 1.97676 1.97570 1.96576 1.94888 1.87584 1.93354 1.90094 1.96538 1.89591 1.89113 2.09214 2.11093 2.07951 2.16668 2.07434 2.04208 1.85535 1.90769 1.93524 1.95364 1.91707 1.89512 1.94716 1.89463 1.96490 1.88084 1.90394 1.86886 2.10985 2.09613 2.07719 2.10609 2.07576 2.10132 2.09875 2.04057 2.14385 2.12047 2.05464 2.10803 1.92956 1.97157 1.91073 1.88470 1.87835 1.88612 1.91102 1.98202 1.91643 1.88104 1.88391 1.88668 2.07065 2.10885 2.10368 2.07410 2.10727 2.10181 2.07436 2.09699 2.11184 2.09285 2.09466 2.09567 2.07693 2.08010 2.12615 2.09277 2.08582 2.10460 2.91916 -1.21016 0.86824 -3.08226 -0.97065 1.11797 -1.33503 2.87819 0.81235 2.71652 0.64656 -1.41928 0.99275 -1.12142 3.05914 -3.05005 1.11897 -0.98365 -3.05315 1.12676 -0.98767 0.98437 -1.11891 3.04985 2.96295 -0.21605 0.82871 -2.35029 -1.26605 1.83814 2.24583 -0.88174 -1.93599 1.21963 0.16152 -2.96605 3.10167 -0.04698 -0.00319 3.13134 -3.10802 0.03901 -0.00356 -3.13972 0.02072 -3.12688 -3.13466 0.00093 3.12737 -0.00424 -0.00120 -3.13281 -3.12832 -1.05014 0.97311 1.07304 -3.13197 -1.10871 -1.03355 1.04463 3.06789 0.00605 -3.13988 -3.12856 0.00869 0.00724 -3.13709 -3.13987 -0.00101 3.13566 -0.00728 -0.00011 3.14014 0.00067 3.14149 3.13197 -0.01039 3.13699 -0.00225 -0.00028 -3.13953 3.13963 -0.00432 0.00076 3.14000 -0.00047 3.14086 -3.14071 0.00063 0.00020 -3.14113 -3.14062 0.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.003351 0.000704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.189272e-08 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 R40 R41 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 21 12 20 5 8 9 14 15 6 7 22 10 11 12 13 9 23 24 25 26 16 27 17 28 18 19 29 30 31 32 33 34 35 20 36 20 37 21 38 21 39 40 1.8403 1.8276 1.4709 1.4741 1.4814 1.4779 1.4772 1.5318 1.533 1.1121 1.4175 1.4151 1.4113 1.4205 1.5356 1.1109 1.1077 1.1052 1.1189 1.4116 1.0956 1.4139 1.0926 1.4097 1.4086 1.0956 1.1033 1.1203 1.1045 1.105 1.12 1.1043 1.4082 1.0937 1.4067 1.094 1.4117 1.0937 1.4155 1.095 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 5 9 9 14 3 3 3 6 6 7 5 5 10 5 5 12 3 3 3 9 9 23 4 4 4 8 8 25 6 6 16 6 6 17 1 1 7 7 7 19 4 4 4 30 30 31 4 4 4 33 33 34 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 14 15 15 6 7 22 7 22 22 10 11 11 12 13 13 9 23 24 23 24 24 8 25 26 25 26 26 16 27 27 17 28 28 7 18 18 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 20 36 36 20 37 37 21 38 38 21 39 39 16 17 17 19 40 40 113.2564 113.1979 112.6216 111.6511 107.4792 110.7839 108.9149 112.6062 108.6293 108.3525 119.8663 120.9487 119.1508 124.1437 118.85 117.0017 106.3021 109.2994 110.8815 111.94 109.8388 108.5831 111.5685 108.5515 112.5781 107.764 109.0864 107.0796 120.884 120.0984 119.0163 120.6674 118.9318 120.4 120.2507 116.915 122.8335 121.4944 117.7225 120.7806 110.5561 112.9655 109.4702 107.9869 107.6223 108.0673 109.4946 113.5607 109.8031 107.7743 107.9405 108.0993 118.6388 120.8286 120.5321 118.8373 120.739 120.4235 118.8523 120.1487 120.9989 119.9112 120.0167 120.0722 118.9991 119.1809 121.82 119.9069 119.5084 120.5847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 8 8 5 5 5 14 14 14 15 15 15 9 9 9 15 15 15 9 9 9 14 14 14 3 3 7 7 22 22 3 3 6 6 22 22 5 5 11 11 5 5 10 10 5 5 13 13 5 5 12 12 3 3 3 23 23 23 24 24 24 6 6 27 27 6 6 28 28 1 1 7 7 7 7 29 29 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 6 7 22 9 23 24 8 25 26 8 25 26 30 31 32 30 31 32 33 34 35 33 34 35 10 11 10 11 10 11 12 13 12 13 12 13 16 27 16 27 17 28 17 28 1 18 1 18 19 29 19 29 4 25 26 4 25 26 4 25 26 20 36 20 36 20 37 20 37 21 38 21 38 21 39 21 39 2 17 2 17 2 16 2 16 19 40 19 40 18 40 18 167.2678 -69.3259 49.756 -176.6441 -55.6546 64.0141 -76.4868 164.9122 46.5492 155.6743 37.0733 -81.2897 56.9325 -64.2055 175.3253 -174.7249 64.1371 -56.3321 -174.9422 64.5498 -56.5976 56.4089 -64.0991 174.7535 169.7942 -12.3487 47.511 -134.6319 -72.5084 105.3488 128.6345 -50.5632 -110.965 69.8373 9.214 -169.9837 177.7128 -2.6938 -0.1829 179.4105 -178.0757 2.2329 -0.2035 -179.8949 1.1842 -179.1617 -179.6045 0.0496 179.1848 -0.2453 -0.07 -179.5001 -179.2704 -60.2003 55.725 61.4521 -179.4778 -63.5526 -59.2496 59.8206 175.7458 0.3453 -179.9002 -179.2525 0.502 0.4147 -179.7423 -179.8985 -0.0554 179.6631 -0.415 -0.0018 179.9201 0.0429 179.9982 179.4558 -0.589 179.7393 -0.1274 -0.016 -179.8826 179.8849 -0.2487 0.0413 179.9077 -0.0278 179.9583 -179.9489 0.0372 0.0077 -179.9783 -179.9476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 305.0939999999998 AuxInfo=1/0/N:14,15,19,21,13,18,10,11,16,17,9,8,6,20,7,12,5,2,1,4,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40ClClONCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s4s8;s6;s6;s1s7;s7;s4;s4;s10;s11;s12;s13;s2s16s17;s18s19;s5;s8;s8;s9;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.220105 0.000000 4.005944 6.626462 0.000000 5.680323 10.245373 3.685867 0.000000 3.082789 6.002130 1.421072 4.801943 0.000000 4.166418 4.487699 2.406594 6.076750 1.514431 0.000000 2.725681 6.737857 2.432817 5.062438 1.516558 2.526011 0.000000 3.808022 8.029558 1.421597 2.453603 2.350169 3.687819 2.793451 0.000000 5.265673 8.827404 2.391906 1.462529 3.679593 4.794352 4.201425 1.520314 0.000000 4.238048 4.000078 3.633167 7.218196 2.499994 1.383370 3.285734 4.795817 6.002787 0.000000 5.442912 3.999933 2.759511 6.322653 2.500169 1.383637 3.386576 4.155186 4.921798 2.415943 0.000000 1.725946 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|39 H 1S|2S|40 H 1S|2S 0.74381 1.22405 0.97455 1.00927 1.08740 0.92638 1.80188 1.80324 1.78391 0.22745 0.22687 0.22826 0.91167 0.93408 0.69017 0.94773 0.93858 0.54932 0.74381 1.22406 0.97427 1.00996 1.08666 0.92235 1.78481 1.80146 1.80284 0.22816 0.22748 0.22713 0.70214 0.90665 0.92685 0.55835 0.93420 0.94819 1.13225 0.85943 0.93341 0.92167 0.97916 1.16196 1.31878 0.15159 0.36118 0.43284 1.15938 0.83092 0.83626 0.71854 0.91359 1.13685 0.97274 0.07361 0.30987 0.09815 1.17428 0.81384 0.73363 0.66567 0.86021 0.81486 0.93917 0.05258 0.06008 0.22357 1.17432 0.81383 0.75612 0.37846 0.90476 0.82994 0.89015 -0.16412 0.05395 -0.11749 1.17429 0.81381 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0.94315 0.20806 -0.00791 0.15489 1.17436 0.81398 0.75216 0.61699 0.80735 0.86989 0.92803 -0.05380 0.17854 0.09526 1.17438 0.81412 0.75620 0.52616 0.77951 0.93162 0.91411 0.20979 0.12608 0.00046 0.52087 0.24549 0.52637 0.25720 0.51891 0.25536 0.51844 0.24768 0.51810 0.28853 0.51890 0.23054 0.51610 0.21186 0.51880 0.22114 0.51910 0.23899 0.51730 0.28446 0.51637 0.26131 0.51691 0.25388 0.51820 0.28902 0.51717 0.25381 0.51651 0.23107 0.51689 0.23116 0.51625 0.22965 0.51990 0.24340 0.51901 0.24199 2.3391 -1.1792 -0.4711 2.6615 -146.1738 -131.3063 -130.4858 6.5009 0.5746 0.1645 -10.1852 4.6823 5.5028 6.5009 0.5746 0.1645 140.4267 -57.4564 -59.9970 53.7542 5.4340 13.8822 7.5751 -5.3428 -36.0858 8.6778 -8354.1254 -2924.4269 -1188.7063 406.5894 -97.0172 81.1891 142.0478 -102.5493 132.4961 -1861.2568 -1521.1651 -688.8915 -7.3662 -25.8593 47.8098 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 0 0 305.0939999999998 AuxInfo=1/0/N:14,15,19,21,13,18,10,11,16,17,9,8,6,20,7,12,5,2,1,4,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40ClClONCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s4s8;s6;s6;s1s7;s7;s4;s4;s10;s11;s12;s13;s2s16s17;s18s19;s5;s8;s8;s9;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.142584 0.000000 4.361588 6.777924 0.000000 6.502131 10.342433 3.744036 0.000000 3.215126 6.173029 1.470857 4.945065 0.000000 4.154513 4.641838 2.421445 6.142802 1.531827 0.000000 2.827680 6.923219 2.472632 5.400844 1.533042 2.549922 0.000000 4.379995 8.214619 1.474115 2.495025 2.459403 3.760925 3.043315 0.000000 5.907282 8.894037 2.408696 1.481427 3.762264 4.802953 4.409324 1.535577 0.000000 4.124718 4.108106 3.748770 7.440370 2.553083 1.417466 3.025836 4.987317 6.152250 0.000000 5.478408 4.112392 2.722492 6.233525 2.564870 1.415100 3.742362 4.153439 4.791323 2.442511 0.000000 1.840341 7.788099 3.656123 6.066228 2.602097 3.610775 1.411347 3.855246 5.326837 3.706871 4.939917 0.000000 4.129655 7.130832 2.962284 5.662328 2.543550 3.196214 1.420514 3.591679 4.643998 3.670867 4.107176 2.414585 0.000000 6.625048 10.788642 4.418147 1.477916 5.454613 6.645249 6.094779 3.144029 2.470573 7.903563 6.747344 6.597191 6.635663 0.000000 7.902914 11.219447 4.835796 1.477164 6.157169 7.242961 6.553635 3.778979 2.461722 8.582788 7.162304 7.305111 6.570166 2.444830 0.000000 5.418556 2.796188 4.874685 8.600548 3.858312 2.460906 4.386178 6.214139 7.241799 1.411626 2.831472 5.067534 4.830544 9.054214 9.673467 0.000000 6.517598 2.797475 4.132006 7.574262 3.866359 2.458204 4.910226 5.563294 6.119889 2.826826 1.413924 6.034416 5.168804 8.059987 8.429774 2.459842 0.000000 2.778983 8.720864 4.817797 6.871481 3.903370 4.814131 2.477206 4.900743 6.272172 4.749557 6.122780 1.409677 2.821779 7.514129 7.998459 6.007427 7.149063 0.000000 4.637310 8.126701 4.299134 6.506767 3.854650 4.499262 2.468321 4.685382 5.688803 4.713650 5.456974 2.797727 1.408590 7.543106 7.318526 5.800112 6.419218 2.447294 0.000000 6.469136 1.827601 5.001648 8.634772 4.345503 2.814238 5.145919 6.429213 7.203765 2.425150 2.428294 6.063684 5.451186 9.099510 9.582417 1.408232 1.406694 7.078140 6.548264 0.000000 4.102354 8.871063 5.072362 7.067174 4.388728 5.172082 2.856582 5.247304 6.425173 5.174992 6.334746 2.429142 2.444647 7.946192 8.000117 6.328214 7.310980 1.411710 1.415507 7.287875 0.000000 2.600864 6.588094 2.112024 5.029596 1.112089 2.161388 2.158835 2.631455 4.029970 2.926802 3.177701 2.683645 3.441883 5.244267 6.378936 4.221769 4.402891 4.088445 4.620553 4.796606 4.878438 0.000000 3.981676 8.433376 2.118857 2.798070 2.681969 3.998982 3.422928 1.110893 2.206087 5.126550 4.482259 3.950187 4.299387 2.895227 4.238342 6.368239 5.860793 5.101613 5.373110 6.653367 5.714949 2.369647 0.000000 4.145249 8.769800 2.136345 2.747385 2.769958 4.203814 2.749326 1.107675 2.177026 5.272568 4.817047 3.362910 3.137270 3.579260 3.942993 6.582644 6.221396 4.171507 3.980109 6.960127 4.431172 3.019639 1.801473 0.000000 6.408241 8.845280 2.618727 2.111355 4.018851 4.926770 4.472469 2.148242 1.105170 6.266305 4.828207 5.523911 4.361169 3.394813 2.538335 7.296868 6.096405 6.332408 5.326712 7.200492 6.241008 4.547232 3.093963 2.479382 0.000000 6.363556 8.496308 2.606761 2.172437 3.982922 4.761023 4.945601 2.175702 1.118929 6.159804 4.477455 5.945736 5.273067 2.682973 2.940483 7.110647 5.705614 7.025668 6.452353 6.894940 7.242410 4.184644 2.564307 3.096394 1.788794 0.000000 3.393521 4.962589 4.152829 7.682640 2.756624 2.183411 2.772315 5.187907 6.512605 1.095639 3.438643 3.047529 3.555154 8.122851 8.894859 2.166455 3.922391 3.975721 4.374256 3.415809 4.552770 2.957520 5.251251 5.287640 6.668184 6.667079 0.000000 5.866272 4.978306 2.308291 5.430219 2.755090 2.166174 4.021862 3.633444 3.973262 3.428287 1.092623 5.297896 4.309172 5.969471 6.258577 3.924035 2.180949 6.493097 5.697157 3.424441 6.655744 3.365026 4.047350 4.428140 3.997154 3.536474 4.336389 0.000000 4.986952 6.732052 2.711883 5.503627 2.695812 3.066010 2.160106 3.569494 4.336495 3.767158 3.614707 3.401550 1.095570 6.577486 6.261182 4.757857 4.632644 3.917220 2.182632 5.103170 3.443424 3.758189 4.436238 3.330570 3.874297 4.852852 3.957692 3.686754 0.000000 5.716341 10.367169 4.098924 2.132269 4.893379 6.135245 5.553497 2.821660 2.717201 7.299082 6.398294 5.911893 6.298357 1.103297 3.403883 8.487483 7.724186 6.892831 7.225991 8.650353 7.493854 4.499095 2.218839 3.275339 3.766835 2.939540 7.435181 5.753705 6.378220 0.000000 7.286294 10.685481 4.731918 2.175129 5.843496 6.850584 6.699202 3.693398 2.817534 8.155079 6.744522 7.320544 7.253305 1.120253 2.786590 9.193066 7.962227 8.341666 8.277008 9.085501 8.776867 5.629048 3.427086 4.355773 3.722163 2.571242 8.497233 5.884595 7.074669 1.798768 0.000000 7.253274 11.876425 5.420100 2.119540 6.403030 7.663934 6.901715 4.062199 3.415869 8.888183 7.826909 7.270431 7.413023 1.104535 2.664856 10.078639 9.152343 8.067610 8.193182 10.172864 8.498197 6.156103 3.796400 4.290939 4.214951 3.732892 9.036465 7.060687 7.420195 1.781886 1.800683 0.000000 8.419016 12.263447 5.760629 2.119570 7.002174 8.179891 7.303758 4.563985 3.410091 9.488144 8.182217 7.908373 7.355235 2.665818 1.105033 10.630096 9.475028 8.513201 7.989868 10.600705 8.547412 7.133076 4.883169 4.593975 3.573130 3.919931 9.725734 7.303464 7.145769 3.658415 3.107432 2.406497 0.000000 8.570701 11.167260 5.166519 2.181542 6.568899 7.490688 7.162984 4.301613 2.817944 8.880574 7.204786 8.026678 7.194025 2.794725 1.120029 9.865390 8.378023 8.824605 8.059035 9.620248 8.834883 6.795811 4.719241 4.692240 2.890502 2.872166 9.310154 6.212396 6.760570 3.820560 2.672207 3.111079 1.797555 0.000000 8.041353 11.121478 4.835486 2.122909 6.158903 7.201308 6.381974 3.935064 2.692000 8.513503 7.126761 7.198625 6.164362 3.398876 1.104289 9.587278 8.370422 7.767151 6.800233 9.500650 7.579209 6.553538 4.629640 3.919867 2.306282 3.331356 8.822268 6.253642 5.786692 4.233862 3.809006 3.655258 1.786704 1.800666 0.000000 5.786811 2.924491 5.865935 9.586010 4.736177 3.454743 5.060935 7.156657 8.256818 2.184330 3.925157 5.526829 5.493740 10.021071 10.689352 1.093707 3.447922 6.319583 6.284789 2.178123 6.663258 5.014981 7.267308 7.447828 8.315235 8.165405 2.503654 5.017735 5.537948 9.403022 10.194802 11.024055 11.625704 10.918307 10.590380 0.000000 7.528434 2.925404 4.754100 7.910825 4.748735 3.452092 5.850848 6.139124 6.457902 3.920772 2.185681 7.037385 6.014146 8.389111 8.631513 3.447667 1.093980 8.154166 7.271846 2.175806 8.252169 5.283874 6.470207 6.878546 6.383680 5.905161 5.016303 2.525993 5.348171 8.159106 8.163539 9.490925 9.703083 8.443114 8.577216 4.346129 0.000000 2.877314 9.485123 5.743363 7.566902 4.776484 5.689649 3.459053 5.700966 7.099304 5.500864 7.045357 2.175309 3.915325 8.086607 8.730743 6.723468 8.044354 1.093676 3.445484 7.883967 2.186182 4.769629 5.752264 4.953899 7.244133 7.864600 4.607354 7.446809 5.010673 7.392703 8.957909 8.551463 9.153208 9.599918 8.556284 6.920726 9.076235 0.000000 5.732299 8.505190 4.970520 6.980667 4.717442 5.223319 3.456136 5.381146 6.175797 5.455513 6.007087 3.892741 2.174036 8.145847 7.606256 6.401035 6.875621 3.439976 1.095027 7.033551 2.180858 5.578506 6.188130 4.675097 5.634982 6.949524 5.217972 6.194614 2.517068 7.949794 8.863168 8.771562 8.280618 8.327999 6.948453 6.871944 7.640151 4.353740 0.000000 4.950214 9.739230 6.130869 7.889475 5.483820 6.232999 3.951696 6.234490 7.348319 6.153791 7.382046 3.422042 3.440647 8.799228 8.741892 7.236208 8.310047 2.171453 2.186424 8.226534 1.095130 5.954013 6.708628 5.347244 7.111217 8.217581 5.481715 7.709436 4.355577 8.376810 9.678996 9.271319 9.217243 9.626223 8.259013 7.479041 9.243923 2.514433 2.521433 0.000000 0.2712992 0.1409272 0.1089369 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= 245 245 246 247 247 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 73649 LenC2= 12499 LenP2D= 38503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.67D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 246 247 247 247 247 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1707.61838423003 -1707.71056858488 -0.092184354842 -1707.96153110812 -0.250962523248 -1707.97330735989 -0.011776251765 -1708.00574314415 -0.032435784259 -1708.00649578157 -0.000752637422 -1708.00656569601 -0.000069914443 -1708.00658704403 -0.000021348019 -1708.00655389128 0.000033152748 -1708.00655365325 0.000000238034 -1708.00655408925 -0.000000435996 -1708.00655445529 -0.000000366040 -1708.00655447549 -0.000000020204 -1708.00655447629 -0.000000000804 -1708.00655447637 -0.000000000075 -1708.00655447637 0.000000000001 -1708.00655448 16 1.703021567916e+03 -7.789984531120e+03 2.493863400455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.20253871e-01 -4.63935273e-01 -1.85345308e-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 39 40 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007666046 0.004092804 0.045823108 -0.045133805 0.011883312 -0.006244904 -0.009521006 0.024771732 -0.030749119 0.003696489 -0.004832287 -0.002595561 -0.015810471 -0.001059640 0.018829987 0.036118325 -0.005309459 -0.003342409 -0.013457407 0.031256797 0.016746284 0.016398652 0.004735197 -0.000020581 -0.006793516 -0.003991943 -0.004817678 -0.010347762 -0.003308723 0.008048119 -0.008210678 0.008619027 -0.014468696 -0.000962291 -0.019316890 -0.030883750 0.000991221 -0.010825937 -0.018927423 0.013546775 -0.010380397 0.003392129 0.005509125 -0.004769038 -0.008205837 -0.008889548 -0.006690004 0.011058685 -0.002662698 0.007827213 -0.011270900 0.005699635 -0.014017713 0.006036708 -0.001840735 0.000602110 -0.013998631 0.029456235 -0.007547878 0.003719121 0.001965702 -0.008802405 -0.003174469 0.002473200 -0.011112350 0.011727520 0.005654609 -0.003208462 0.009415220 0.002284369 -0.008665497 -0.001999966 0.000486102 -0.001037576 -0.005926011 -0.004111127 0.011737061 0.008019328 0.002656407 -0.003258380 0.004792968 0.006838246 0.001505474 0.000527655 -0.003259048 0.007440919 0.001075974 -0.004903752 -0.003682255 0.001806925 -0.005593631 0.009953416 0.009431586 0.006019067 0.001721137 -0.001807679 0.005326840 -0.001824602 0.002101135 -0.001140097 0.014137575 0.005238495 -0.003280730 0.000615555 -0.005506375 -0.005554038 -0.000486131 0.002435558 -0.003853918 0.003177420 -0.003584433 0.001941520 -0.002770181 0.004816981 -0.000927142 -0.001303858 -0.006224335 0.001524839 -0.005875143 -0.001294727 0.045823108 0.011633874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1708.03777174193 -1708.03783633196 -0.000064590025 -1708.03796137535 -0.000125043398 -1708.03796029075 0.000001084603 -1708.03796223225 -0.000001941502 -1708.03796235138 -0.000000119125 -1708.03796245625 -0.000000104877 -1708.03796246045 -0.000000004193 -1708.03796246044 0.000000000005 -1708.03796246053 -0.000000000085 -1708.03796246 10 1.701381033968e+03 -7.681285989974e+03 2.440604373733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.712529 -100.698167 -18.772717 -13.992953 -9.977422 -9.970515 -9.964635 -9.941673 -9.936607 -9.928970 -9.926885 -9.924309 -9.922387 -9.922027 -9.921009 -9.919005 -9.917942 -9.916019 -9.912195 -9.912034 -9.911534 -9.191496 -9.177197 -7.017005 -7.003666 -7.003347 -7.002882 -6.989271 -6.988944 -0.943341 -0.837546 -0.819673 -0.806510 -0.768521 -0.762905 -0.722484 -0.689403 -0.685699 -0.676714 -0.668361 -0.637804 -0.615311 -0.582915 -0.560432 -0.557434 -0.547952 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|39 H 1S|2S|40 H 1S|2S 0.74383 1.22402 0.97480 1.00990 1.08735 0.93300 1.80235 1.80303 1.78208 0.22784 0.22726 0.22901 0.91269 0.92673 0.65890 0.97957 0.96310 0.58395 0.74383 1.22403 0.97453 1.01048 1.08673 0.92851 1.78428 1.80100 1.80231 0.22876 0.22755 0.22789 0.68801 0.89993 0.91184 0.61455 0.93319 0.97896 1.13238 0.85935 0.94046 0.93418 0.96641 1.18580 1.25825 0.19341 0.40041 0.43041 1.15938 0.83098 0.83163 0.72261 0.90756 1.21009 0.89361 0.08960 0.41361 0.03290 1.17439 0.81388 0.73415 0.66477 0.83863 0.81053 0.91979 0.03867 0.07488 0.20197 1.17439 0.81392 0.75387 0.42651 0.89061 0.90320 0.79246 -0.15909 -0.16531 0.16899 1.17437 0.81389 0.75342 0.37400 0.78815 0.89581 0.90902 0.21841 -0.20552 -0.31010 1.17443 0.81410 0.74784 0.60966 0.70535 0.94121 0.93397 0.01546 0.13738 0.16414 1.17434 0.81417 0.73290 0.63124 0.79309 0.90517 0.93257 0.03849 0.17236 0.17640 1.17437 0.81401 0.75169 0.55401 0.91001 0.92382 0.78237 0.00874 0.21144 0.24107 1.17438 0.81400 0.75211 0.56946 0.93598 0.90439 0.77191 0.11503 0.15237 0.22624 1.17450 0.81380 0.73996 0.77074 0.83723 0.95630 0.73492 0.25802 0.10892 -0.01120 1.17439 0.81399 0.75466 0.55355 0.75411 0.94037 0.91555 0.21912 0.12301 0.09087 1.17430 0.81434 0.73430 0.68858 0.93842 0.91735 0.81831 0.22041 0.20291 0.10489 1.17431 0.81435 0.73497 0.68197 0.89740 0.90553 0.86794 0.18612 0.19301 0.15742 1.17438 0.81408 0.75251 0.52351 0.93797 0.89106 0.78896 0.11030 0.01586 0.20594 1.17438 0.81407 0.75220 0.52311 0.90398 0.92095 0.79181 -0.06418 0.15806 0.22557 1.17438 0.81407 0.75395 0.52184 0.77614 0.91324 0.92746 0.22745 0.08649 0.03219 1.17440 0.81415 0.75475 0.52992 0.76029 0.90605 0.94312 0.23453 -0.02883 0.14474 1.17452 0.81398 0.75091 0.65225 0.76826 0.91877 0.84153 -0.04239 0.01581 0.21875 1.17443 0.81415 0.75645 0.54273 0.75757 0.93510 0.90814 0.23561 0.10835 -0.00320 0.50886 0.25437 0.51682 0.28718 0.51295 0.26637 0.51431 0.26420 0.50999 0.29722 0.51480 0.23530 0.51060 0.20505 0.51179 0.22325 0.51535 0.26156 0.50820 0.30213 0.51306 0.26204 0.51307 0.26480 0.50914 0.30198 0.51388 0.25820 0.51179 0.23385 0.51186 0.23503 0.51139 0.23072 0.51479 0.25120 0.51453 0.24905 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 39 40 Cl Cl O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.069409 -0.066384 -0.301048 -0.091977 -0.271649 0.400438 0.588545 -0.243515 -0.370722 -0.371540 -0.415880 -0.383194 -0.339623 -0.613809 -0.613020 -0.214556 -0.199957 -0.227207 -0.233119 -0.112376 -0.229323 0.236775 0.196004 0.220684 0.221491 0.192786 0.249901 0.284348 0.264967 0.223088 0.189671 0.224891 0.222128 0.188881 0.227917 0.254367 0.253110 0.257890 0.234006 0.236420 0.00000 1.28856335e+00 -3.85836750e-01 -4.38604039e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2752 -0.9807 -1.1148 3.5960 -148.9942 -125.4595 -136.3064 10.8153 -1.2043 3.0212 -12.0742 11.4606 0.6136 10.8153 -1.2043 3.0212 185.4810 -39.9827 -82.3383 51.1336 -1.3553 -9.6423 39.9423 -3.7747 -41.6827 9.9360 -8476.7267 -3558.4027 -1178.7168 449.8555 12.6286 -24.0484 152.4351 35.4888 171.8158 -2012.0484 -1569.7823 -838.3848 4.9142 15.4139 29.7723 0 -1708.0379625 7.376E-9 1.004E-5 -8.9768744,8.520651,0.4562234,8.0409412,-0.895366,2.2462025 C01 [X(C17H19Cl2N1O1)] 1.2885634 -0.3858368 -0.438604 @ -0.000000569 -0.000002136 0.000002803 -0.000005374 0.000002098 0.000006019 -0.000003301 -0.000016339 -0.000012015 -0.000015996 0.000034412 0.000004058 0.000020609 -0.000002452 0.000001682 0.000009930 0.000021587 0.000001555 -0.000009259 -0.000011454 -0.000008632 0.000007213 0.000011783 0.000012628 0.000004849 0.000015119 0.000014490 -0.000022800 0.000000987 -0.000002896 0.000016528 -0.000025472 0.000011311 -0.000001977 0.000003211 -0.000008574 0.000000051 0.000006626 0.000003007 0.000008575 -0.000020409 0.000000998 0.000015122 0.000004948 -0.000023398 0.000011521 -0.000010246 0.000006852 -0.000035321 -0.000007852 0.000008712 0.000002863 0.000003377 -0.000012896 0.000000125 -0.000002997 -0.000007222 0.000015272 0.000021318 -0.000003034 -0.000001036 0.000001503 -0.000005012 -0.000000753 -0.000003621 0.000005011 0.000012662 0.000001777 -0.000007300 0.000003035 -0.000010654 -0.000000668 -0.000003613 0.000007628 -0.000002510 0.000007278 -0.000015931 0.000001312 -0.000001580 -0.000004064 0.000001147 -0.000008986 0.000001400 0.000005846 0.000000617 0.000003737 -0.000000717 -0.000015294 -0.000015577 0.000017985 -0.000002009 0.000000572 -0.000006454 0.000004199 -0.000002398 0.000010617 -0.000009255 -0.000001347 -0.000001026 -0.000001316 -0.000002790 0.000000884 -0.000000686 0.000003030 -0.000002745 0.000000378 -0.000002234 0.000001301 0.000002513 0.000002580 0.000008939 0.000000524 -0.000000734 -0.000007783 -0.000005413 0.000007255 -0.000005469 0.000000676 0.000003762 -0.000008807 305.0939999999998 AuxInfo=1/0/N:14,15,19,21,13,18,10,11,16,17,9,8,6,20,7,12,5,2,1,4,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40ClClONCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s4s8;s6;s6;s1s7;s7;s4;s4;s10;s11;s12;s13;s2s16s17;s18s19;s5;s8;s8;s9;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000045366 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H19Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.0939999999998 0 1 AuxInfo=1/0/N:14,15,19,21,13,18,10,11,16,17,9,8,6,20,7,12,5,2,1,4,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40ClClONCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s4s8;s6;s6;s1s7;s7;s4;s4;s10;s11;s12;s13;s2s16s17;s18s19;s5;s8;s8;s9;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23825.inp" -scrdir="/scratch/" chk=000045366-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000045366 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000145 0.000038 0.087044 0.027281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.691424e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1831.2626143665 264 604 264 85 85 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 40 40 40 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 0 0 305.0939999999998 AuxInfo=1/0/N:14,15,19,21,13,18,10,11,16,17,9,8,6,20,7,12,5,2,1,4,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40ClClONCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s4s8;s6;s6;s1s7;s7;s4;s4;s10;s11;s12;s13;s2s16s17;s18s19;s5;s8;s8;s9;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.142584 0.000000 4.361588 6.777924 0.000000 6.502131 10.342433 3.744036 0.000000 3.215126 6.173029 1.470857 4.945065 0.000000 4.154513 4.641837 2.421445 6.142802 1.531827 0.000000 2.827680 6.923220 2.472632 5.400844 1.533043 2.549923 0.000000 4.379995 8.214620 1.474116 2.495025 2.459402 3.760926 3.043315 0.000000 5.907282 8.894037 2.408696 1.481427 3.762263 4.802953 4.409324 1.535577 0.000000 4.124717 4.108107 3.748769 7.440370 2.553083 1.417466 3.025835 4.987317 6.152250 0.000000 5.478408 4.112392 2.722492 6.233525 2.564870 1.415100 3.742362 4.153440 4.791323 2.442511 0.000000 1.840342 7.788099 3.656122 6.066228 2.602097 3.610775 1.411346 3.855246 5.326837 3.706871 4.939917 0.000000 4.129655 7.130832 2.962283 5.662328 2.543551 3.196214 1.420514 3.591680 4.643997 3.670867 4.107175 2.414585 0.000000 6.625048 10.788642 4.418148 1.477916 5.454613 6.645249 6.094779 3.144029 2.470573 7.903563 6.747345 6.597191 6.635663 0.000000 7.902914 11.219447 4.835796 1.477164 6.157169 7.242962 6.553635 3.778979 2.461723 8.582788 7.162304 7.305111 6.570166 2.444830 0.000000 5.418555 2.796188 4.874684 8.600548 3.858312 2.460906 4.386178 6.214139 7.241799 1.411627 2.831472 5.067534 4.830543 9.054214 9.673467 0.000000 6.517598 2.797475 4.132006 7.574262 3.866359 2.458203 4.910226 5.563295 6.119889 2.826827 1.413924 6.034416 5.168803 8.059988 8.429774 2.459843 0.000000 2.778983 8.720864 4.817796 6.871481 3.903370 4.814131 2.477205 4.900743 6.272171 4.749556 6.122780 1.409677 2.821779 7.514128 7.998458 6.007427 7.149063 0.000000 4.637310 8.126701 4.299133 6.506766 3.854650 4.499262 2.468320 4.685382 5.688802 4.713649 5.456973 2.797726 1.408590 7.543105 7.318526 5.800112 6.419217 2.447293 0.000000 6.469136 1.827601 5.001648 8.634772 4.345503 2.814237 5.145919 6.429214 7.203765 2.425151 2.428294 6.063684 5.451186 9.099511 9.582417 1.408233 1.406693 7.078140 6.548263 0.000000 4.102354 8.871062 5.072361 7.067173 4.388728 5.172082 2.856581 5.247303 6.425172 5.174991 6.334746 2.429142 2.444646 7.946191 8.000117 6.328214 7.310979 1.411710 1.415507 7.287875 0.000000 2.600864 6.588094 2.112024 5.029596 1.112088 2.161388 2.158834 2.631455 4.029970 2.926801 3.177702 2.683645 3.441882 5.244267 6.378936 4.221770 4.402891 4.088444 4.620552 4.796606 4.878437 0.000000 3.981677 8.433376 2.118858 2.798069 2.681969 3.998982 3.422928 1.110892 2.206086 5.126550 4.482259 3.950187 4.299387 2.895227 4.238341 6.368239 5.860794 5.101613 5.373109 6.653367 5.714949 2.369647 0.000000 4.145249 8.769800 2.136345 2.747385 2.769957 4.203814 2.749326 1.107675 2.177026 5.272567 4.817047 3.362909 3.137270 3.579261 3.942994 6.582644 6.221396 4.171506 3.980108 6.960127 4.431171 3.019638 1.801472 0.000000 6.408242 8.845281 2.618728 2.111355 4.018851 4.926771 4.472470 2.148242 1.105171 6.266306 4.828208 5.523911 4.361169 3.394814 2.538334 7.296869 6.096405 6.332408 5.326712 7.200493 6.241008 4.547232 3.093963 2.479383 0.000000 6.363557 8.496308 2.606761 2.172437 3.982921 4.761023 4.945601 2.175702 1.118929 6.159804 4.477455 5.945736 5.273067 2.682973 2.940483 7.110648 5.705614 7.025668 6.452353 6.894940 7.242410 4.184644 2.564306 3.096395 1.788795 0.000000 3.393521 4.962589 4.152828 7.682640 2.756624 2.183411 2.772315 5.187907 6.512604 1.095638 3.438642 3.047530 3.555154 8.122851 8.894859 2.166455 3.922391 3.975721 4.374256 3.415809 4.552769 2.957520 5.251251 5.287640 6.668184 6.667079 0.000000 5.866272 4.978307 2.308291 5.430219 2.755089 2.166174 4.021863 3.633444 3.973262 3.428287 1.092624 5.297895 4.309172 5.969472 6.258576 3.924035 2.180949 6.493097 5.697157 3.424441 6.655744 3.365026 4.047350 4.428139 3.997154 3.536474 4.336389 0.000000 4.986953 6.732053 2.711883 5.503627 2.695813 3.066011 2.160107 3.569495 4.336494 3.767158 3.614707 3.401550 1.095570 6.577486 6.261182 4.757858 4.632644 3.917220 2.182631 5.103170 3.443423 3.758189 4.436238 3.330570 3.874297 4.852852 3.957692 3.686754 0.000000 5.716340 10.367168 4.098923 2.132269 4.893378 6.135244 5.553496 2.821659 2.717200 7.299080 6.398294 5.911892 6.298356 1.103296 3.403883 8.487482 7.724185 6.892829 7.225990 8.650352 7.493853 4.499094 2.218838 3.275339 3.766834 2.939539 7.435180 5.753704 6.378219 0.000000 7.286294 10.685481 4.731919 2.175129 5.843495 6.850584 6.699202 3.693398 2.817534 8.155078 6.744522 7.320544 7.253305 1.120254 2.786590 9.193066 7.962227 8.341666 8.277008 9.085501 8.776867 5.629048 3.427086 4.355773 3.722164 2.571242 8.497233 5.884595 7.074670 1.798769 0.000000 7.253274 11.876425 5.420100 2.119539 6.403029 7.663934 6.901714 4.062198 3.415869 8.888182 7.826909 7.270430 7.413023 1.104534 2.664856 10.078639 9.152343 8.067610 8.193182 10.172864 8.498197 6.156102 3.796399 4.290939 4.214951 3.732891 9.036465 7.060687 7.420195 1.781886 1.800683 0.000000 8.419016 12.263447 5.760629 2.119570 7.002174 8.179892 7.303758 4.563985 3.410092 9.488144 8.182218 7.908373 7.355235 2.665818 1.105033 10.630096 9.475028 8.513200 7.989867 10.600705 8.547412 7.133076 4.883168 4.593975 3.573130 3.919931 9.725734 7.303464 7.145768 3.658415 3.107432 2.406497 0.000000 8.570701 11.167260 5.166519 2.181542 6.568899 7.490688 7.162983 4.301612 2.817944 8.880573 7.204786 8.026678 7.194025 2.794726 1.120029 9.865390 8.378023 8.824605 8.059034 9.620248 8.834882 6.795810 4.719241 4.692240 2.890501 2.872166 9.310154 6.212396 6.760569 3.820560 2.672208 3.111079 1.797555 0.000000 8.041353 11.121478 4.835486 2.122909 6.158903 7.201309 6.381974 3.935064 2.692000 8.513503 7.126761 7.198625 6.164362 3.398875 1.104289 9.587279 8.370422 7.767150 6.800233 9.500650 7.579208 6.553537 4.629639 3.919867 2.306281 3.331356 8.822268 6.253642 5.786692 4.233861 3.809007 3.655257 1.786704 1.800666 0.000000 5.786810 2.924491 5.865935 9.586009 4.736177 3.454743 5.060935 7.156657 8.256818 2.184330 3.925157 5.526828 5.493739 10.021071 10.689352 1.093707 3.447922 6.319583 6.284788 2.178123 6.663257 5.014981 7.267308 7.447827 8.315235 8.165405 2.503654 5.017735 5.537948 9.403022 10.194802 11.024054 11.625704 10.918307 10.590380 0.000000 7.528434 2.925405 4.754099 7.910825 4.748735 3.452092 5.850848 6.139124 6.457902 3.920773 2.185681 7.037385 6.014146 8.389111 8.631513 3.447667 1.093980 8.154166 7.271845 2.175806 8.252169 5.283874 6.470207 6.878546 6.383681 5.905161 5.016303 2.525993 5.348171 8.159106 8.163539 9.490925 9.703083 8.443114 8.577216 4.346130 0.000000 2.877315 9.485124 5.743363 7.566903 4.776485 5.689650 3.459053 5.700966 7.099304 5.500864 7.045357 2.175310 3.915325 8.086607 8.730743 6.723468 8.044354 1.093676 3.445484 7.883967 2.186182 4.769630 5.752265 4.953899 7.244134 7.864601 4.607354 7.446809 5.010673 7.392703 8.957910 8.551463 9.153208 9.599918 8.556284 6.920725 9.076235 0.000000 5.732299 8.505189 4.970520 6.980667 4.717443 5.223320 3.456136 5.381146 6.175797 5.455512 6.007086 3.892741 2.174035 8.145847 7.606256 6.401034 6.875621 3.439976 1.095027 7.033550 2.180858 5.578505 6.188129 4.675096 5.634982 6.949524 5.217972 6.194613 2.517067 7.949793 8.863168 8.771562 8.280618 8.327998 6.948453 6.871943 7.640151 4.353740 0.000000 4.950215 9.739230 6.130869 7.889476 5.483821 6.233000 3.951696 6.234490 7.348320 6.153791 7.382046 3.422043 3.440647 8.799228 8.741893 7.236208 8.310047 2.171454 2.186424 8.226534 1.095131 5.954014 6.708629 5.347244 7.111217 8.217581 5.481715 7.709436 4.355577 8.376809 9.678997 9.271319 9.217244 9.626223 8.259014 7.479041 9.243924 2.514434 2.521434 0.000000 C17H19Cl2NO 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 0 0 305.0939999999998 AuxInfo=1/0/N:14,15,19,21,13,18,10,11,16,17,9,8,6,20,7,12,5,2,1,4,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40ClClONCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s4s8;s6;s6;s1s7;s7;s4;s4;s10;s11;s12;s13;s2s16s17;s18s19;s5;s8;s8;s9;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2712992 0.1409272 0.1089369 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= 14878 NPrTT= 73649 LenC2= 12499 LenP2D= 38503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.67D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 246 246 246 246 247 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1707.70052764544 -1707.77166406834 -0.071136422894 -1707.99386506730 -0.222200998959 -1708.00070649482 -0.006841427518 -1708.03697033501 -0.036263840191 -1708.03775478590 -0.000784450889 -1708.03780375135 -0.000048965457 -1708.03782946316 -0.000025711808 -1708.03793653634 -0.000107073184 -1708.03793564622 0.000000890128 -1708.03793694059 -0.000001294376 -1708.03793717107 -0.000000230476 -1708.03793720795 -0.000000036879 -1708.03793720882 -0.000000000870 -1708.03793720893 -0.000000000109 -1708.03793720895 -0.000000000023 -1708.03793721 16 1.701381231300e+03 -7.681286422670e+03 2.440604639794e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134260. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 3.61D+02 7.93D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 8.18D+01 1.51D+00. 120 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 4.79D-01 1.21D-01. 120 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 5.29D-04 3.19D-03. 81 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 9.97D-08 2.23D-05. 11 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.46D-11 2.88D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 3.04D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 575 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.160 19.271 220.644 0.463 -4.153 174.120 353.760 37.936 403.618 -3.729 -28.313 332.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3802.400S 2017-05-10T17:00:36.000+02:00 -100.71252 -100.69816 -18.77273 -13.99294 -9.97742 -9.97052 -9.96463 -9.94167 -9.93661 -9.92896 -9.92688 -9.92431 -9.92238 -9.92202 -9.92101 -9.91900 -9.91794 -9.91602 -9.91219 -9.91204 -9.91153 -9.19149 -9.17719 -7.01700 -7.00366 -7.00334 -7.00287 -6.98926 -6.98894 -0.94335 -0.83754 -0.81967 -0.80651 -0.76852 -0.76290 -0.72248 -0.68940 -0.68570 -0.67671 -0.66836 -0.63781 -0.61531 -0.58292 -0.56043 -0.55743 -0.54795 -0.52415 -0.52047 -0.47781 -0.46376 -0.45684 -0.44050 -0.43021 -0.42158 -0.41725 -0.41095 -0.40738 -0.39937 -0.39511 -0.39159 -0.38754 -0.38389 -0.38147 -0.35456 -0.34804 -0.34608 -0.34203 -0.33521 -0.32708 -0.32612 -0.32506 -0.31708 -0.31122 -0.30699 -0.29821 -0.28473 -0.28038 -0.27222 -0.26413 -0.24538 -0.23576 -0.23122 -0.21844 -0.21324 -0.16312 -0.06205 -0.05554 -0.04797 -0.04233 -0.02704 -0.01047 0.04310 0.07175 0.07855 0.08794 0.09445 0.10166 0.10469 0.10659 0.11313 0.11769 0.12593 0.12831 0.12873 0.13777 0.14083 0.14505 0.14681 0.15274 0.15334 0.16448 0.16986 0.17802 0.18103 0.18749 0.19242 0.19521 0.19888 0.21007 0.21583 0.21834 0.22417 0.23299 0.23747 0.24325 0.25212 0.25342 0.25913 0.26573 0.27301 0.27636 0.28906 0.29736 0.30463 0.30826 0.31897 0.32266 0.33001 0.33396 0.33882 0.34294 0.34508 0.34981 0.35204 0.35471 0.35928 0.36308 0.37379 0.37808 0.37995 0.38477 0.39213 0.39393 0.39919 0.40712 0.41225 0.41850 0.42133 0.43685 0.44058 0.44266 0.45347 0.45924 0.46517 0.47882 0.49483 0.49881 0.51596 0.51988 0.53020 0.54127 0.54361 0.57259 0.57591 0.60120 0.61480 0.61854 0.62994 0.63606 0.64843 0.67532 0.68004 0.68642 0.69566 0.69786 0.72505 0.73127 0.74316 0.74660 0.76372 0.79409 0.80840 0.83665 0.85219 0.86523 0.88548 0.88666 0.89431 0.90982 0.91889 0.92799 0.93977 0.94639 0.95251 0.98162 0.99281 1.00047 1.01952 1.02720 1.04092 1.04798 1.06522 1.06882 1.07017 1.08338 1.10818 1.11847 1.12799 1.13463 1.16256 1.17341 1.19430 1.19862 1.21993 1.23730 1.26441 1.28419 1.30558 1.36657 1.39069 1.40355 1.46320 1.47353 1.49388 1.82342 5.87795 5.88001 5.90528 5.91073 5.91529 5.92497 8.80862 8.84914 22.26363 22.35960 22.49957 22.51497 22.53328 22.55473 22.56065 22.57077 22.59014 22.62065 22.63299 22.64820 22.65881 22.68444 22.70167 22.76524 22.77721 31.51463 41.56389 217.70931 217.75605 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 39 40 Cl Cl O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.069436 -0.066391 -0.300957 -0.091961 -0.271748 0.400405 0.588522 -0.243537 -0.370697 -0.371561 -0.415798 -0.383238 -0.339440 -0.613796 -0.613105 -0.214572 -0.199895 -0.227248 -0.233118 -0.112330 -0.229338 0.236789 0.195989 0.220652 0.221495 0.192764 0.249953 0.284292 0.264878 0.223095 0.189691 0.224895 0.222144 0.188885 0.227943 0.254369 0.253087 0.257894 0.234002 0.236424 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O N C C C C C C C C C C C C C C C C C -0.069436 -0.066391 -0.300957 -0.091961 -0.034960 0.400405 0.588522 0.173104 0.043562 -0.121608 -0.131506 -0.383238 -0.074563 0.023885 0.025867 0.039797 0.053192 0.030645 0.000885 -0.112330 0.007086 0.00000 1.29870885e+00 3.10117234e-01 4.68556105e-01 2.34159732e+02 1.92709841e+01 2.20643546e+02 4.63448270e-01 -4.15334059e+00 1.74119921e+02 -24.3999 -7.1782 -2.4897 -0.0007 0.0017 0.0021 6.1626 10.3454 24.8190 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.3101 8.9873 24.6499 27.0944 40.5043 48.5522 81.5522 90.4363 120.9243 131.9388 149.8310 166.5234 198.3363 212.7213 221.8785 227.7318 257.6186 285.8676 295.0441 316.0384 349.3768 383.5725 389.0564 392.9309 409.2141 435.0425 448.8735 474.2599 486.3059 508.1317 565.5857 615.3146 625.2161 668.6070 673.6918 715.9102 733.8177 763.9695 792.5019 809.6442 821.4623 834.8748 845.6552 860.3692 882.0827 942.3465 956.4839 962.3387 982.7764 991.5146 999.5420 1009.9294 1027.3679 1033.8612 1036.3521 1040.8674 1066.6318 1072.1957 1088.6266 1094.5575 1108.6603 1119.9783 1139.0817 1167.3374 1171.2201 1179.1019 1186.0744 1208.0820 1240.1562 1252.7308 1266.2159 1283.4681 1288.8396 1295.2751 1308.5060 1339.6124 1372.0046 1379.2403 1389.6472 1394.4064 1418.9226 1425.7761 1442.7025 1457.1408 1460.2250 1467.0440 1473.4420 1475.6200 1476.9649 1485.3532 1489.5997 1574.6280 1586.7363 1599.8653 1604.2028 2849.5332 2857.8867 2877.0205 2949.3733 2950.6506 3018.9436 3020.0231 3029.3616 3047.8219 3079.0771 3086.3614 3135.5598 3139.7311 3147.4023 3160.6358 3162.0124 3171.3325 3176.2003 3183.4651 2.5166 9.1234 4.2119 4.6771 6.2156 5.8161 3.7734 1.9493 5.0375 4.7027 4.0990 8.3837 4.6096 1.1577 3.0519 1.7015 3.3069 5.3672 5.2343 4.1083 2.7891 4.3745 5.4129 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