Gaussian 09 GINC-KIMIK2027 CBGUSER 000006001 EM64L-G09RevD.01 14-Apr-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 240.21399999999988 0 1 AuxInfo=1/0/N:12,11,20,19,18,17,16,14,13,15,10,9,4,3,8,6,5,2,7,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s2;s8s9;s3;s4;s5;s6;s7;s8;s13;s14s17;s15;s16s19;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17740.inp" -scrdir="/scratch/" chk=000006001.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 000006001 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 12 12 12 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 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 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 0 0 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 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 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 2 3 7 4 9 5 11 6 12 6 13 14 8 15 10 16 10 21 22 23 24 25 26 27 28 17 29 18 30 19 31 20 32 18 33 34 20 35 36 1.4165 1.4186 1.4409 1.406 1.3973 1.408 1.5016 1.4012 1.507 1.4065 1.4058 1.4054 1.4194 1.4178 1.3966 1.4055 1.3908 1.085 1.0886 1.096 1.0958 1.0834 1.0909 1.0946 1.0944 1.395 1.0791 1.3948 1.0836 1.3976 1.0694 1.3912 1.0886 1.3909 1.0863 1.0862 1.3861 1.0865 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 5 2 2 6 3 3 6 4 4 5 1 1 8 7 7 10 2 2 10 8 8 9 3 3 3 23 23 24 4 4 4 26 26 27 5 5 17 6 6 18 7 7 19 8 8 20 13 13 18 14 14 17 15 15 20 16 16 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 7 7 4 9 9 5 11 11 6 12 12 6 13 13 5 14 14 8 15 15 10 16 16 10 21 21 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 17 29 29 18 30 30 19 31 31 20 32 32 18 33 33 17 34 34 20 35 35 19 36 36 116.643 119.1851 124.172 120.6496 119.94 119.4104 122.9232 123.3654 113.7114 121.7118 119.5975 118.6907 119.1698 121.665 119.1652 118.9026 121.6365 119.4608 119.2194 124.1982 116.5824 119.9051 120.641 119.4538 120.9351 123.7559 115.2809 120.8154 120.6556 118.5277 109.0258 109.0926 121.5246 115.3843 100.8454 101.0518 114.7575 110.2365 112.1425 108.7695 101.0603 109.457 120.816 127.1897 111.9942 120.6981 124.0239 115.2487 122.2084 128.3633 109.4282 121.027 120.5376 118.4354 119.9407 120.155 119.9042 119.9192 120.0747 120.0044 119.9919 120.1227 119.8853 119.5492 120.1783 120.2724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3 3 7 7 2 2 7 7 2 2 3 3 1 1 9 9 1 1 4 4 1 1 11 11 1 1 1 5 5 5 2 2 12 12 2 2 2 6 6 6 3 3 13 13 3 3 6 6 4 4 5 5 1 1 15 15 1 1 8 8 7 7 16 16 7 7 10 10 2 2 21 21 5 5 29 29 6 6 30 30 7 7 31 31 8 8 32 32 13 13 33 33 15 15 35 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 9 9 9 9 5 5 5 5 11 11 11 11 11 11 6 6 6 6 12 12 12 12 12 12 6 6 6 6 13 13 13 13 14 14 14 14 8 8 8 8 15 15 15 15 10 10 10 10 16 16 16 16 10 10 10 10 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 4 9 4 9 5 11 5 11 8 15 8 15 6 12 6 12 10 21 10 21 6 13 6 13 23 24 25 23 24 25 5 14 5 14 26 27 28 26 27 28 4 14 4 14 17 29 17 29 18 30 18 30 10 16 10 16 19 31 19 31 9 22 9 22 20 32 20 32 8 22 8 22 18 33 18 33 17 34 17 34 20 35 20 35 19 36 19 36 14 34 14 34 16 36 16 36 0.0138 179.9949 -179.9811 -0.0001 -0.0093 179.9446 179.9854 -0.0607 -0.0135 179.9858 179.992 -0.0087 -0.0097 179.9642 -179.9908 -0.017 0.0093 -177.9705 179.9906 2.0108 0.0001 -179.9999 -179.9578 0.0422 -63.1726 63.6411 -179.5964 116.7852 -116.4012 0.3613 0.0 -179.9952 -179.974 0.0307 153.4541 -83.34 38.8882 -26.5713 96.6346 -141.1372 0.0047 -180.0 -179.9953 0.0 -179.9857 0.1391 0.0143 -179.8609 179.9809 -2.0847 -0.0143 177.9201 0.0181 -179.996 -179.9812 0.0046 179.9817 -0.1576 -0.019 179.8418 -0.0092 179.576 -179.9952 -0.41 0.0045 -179.9981 179.9904 -0.0122 -0.0048 -179.5986 178.1378 -1.456 -0.0144 -179.8829 179.8783 0.0098 0.0143 179.5477 -178.0929 1.4404 0.0242 179.9755 -179.86 0.0913 0.0002 -179.9984 -179.9972 0.0042 0.0 -179.5337 179.8688 0.3352 -0.0142 179.9844 -179.9656 0.033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 10528 LenP2D= 34737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.32D-05 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00338 0.00663 0.01063 0.01320 0.01555 0.01668 0.01822 0.01849 0.01929 0.01978 0.02008 0.02033 0.02058 0.02066 0.02088 0.02090 0.02103 0.02114 0.02153 0.02164 0.02174 0.02175 0.02185 0.02191 0.02204 0.02236 0.02372 0.02632 0.04243 0.06903 0.07009 0.07199 0.07366 0.13796 0.14775 0.15371 0.15944 0.15983 0.15987 0.15993 0.15997 0.16005 0.16008 0.16047 0.16107 0.16145 0.16238 0.16262 0.17120 0.21958 0.22036 0.22428 0.22654 0.22938 0.23923 0.24417 0.24536 0.24714 0.24834 0.24961 0.28239 0.31426 0.31997 0.32754 0.34125 0.34184 0.34361 0.34561 0.34729 0.34976 0.34982 0.35216 0.35243 0.35263 0.35310 0.35429 0.35584 0.36005 0.36205 0.37198 0.37702 0.38478 0.39702 0.40481 0.40743 0.41809 0.42399 0.42641 0.43692 0.44141 0.44997 0.45374 0.45671 0.45806 0.45956 0.46588 0.46908 0.47295 0.51449 0.62205 0.67980 1.15583 RFO step: Lambda=-1.14122421D-07. 1 2 0.00097837 0.00000053 0.00000053 0.00000031 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.76571 2.69292 2.79890 2.68951 2.74750 2.72097 2.88186 2.70926 2.87784 2.75602 2.72347 2.72466 2.72698 2.70321 2.73387 2.69527 2.60001 2.06527 2.07213 2.07891 2.09458 2.08637 2.07577 2.09042 2.09075 2.63255 2.06610 2.63205 2.06562 2.65644 2.06110 2.64882 2.07246 2.70273 2.07035 2.07034 2.68309 2.07050 2.06987 2.06699 2.05471 2.16130 2.12461 2.06993 2.08746 2.08040 2.14656 2.05282 2.07831 2.08307 2.12176 2.11229 2.10809 2.06259 2.07882 2.14191 2.06190 2.08766 2.15697 2.03580 2.08536 2.10321 2.09244 2.13268 2.07165 2.07857 2.10718 2.06821 2.10589 1.94436 1.98141 1.91549 1.88212 1.86850 1.86698 1.96625 1.94755 1.93935 1.87219 1.86206 1.87129 2.12849 2.08210 2.07199 2.12788 2.08836 2.06688 2.12875 2.09167 2.06132 2.11334 2.06963 2.09978 2.09192 2.09795 2.09324 2.09343 2.09654 2.09320 2.10298 2.08612 2.09397 2.07618 2.10509 2.10125 0.18306 -2.90603 -2.97818 0.21591 -0.22950 2.82143 2.93303 -0.29922 -0.25087 2.80821 2.86992 -0.35418 -0.00249 -3.13325 3.08608 -0.04468 -0.03927 3.07641 -3.12951 -0.01383 0.10539 -3.01323 -2.95039 0.21418 -0.32933 1.79946 -2.39562 2.72295 -1.43144 0.65666 -0.12533 3.05283 3.00518 -0.09984 3.14111 -1.03481 1.05272 0.01063 2.11790 -2.07776 0.07619 -3.10029 -3.08780 0.01891 3.10094 -0.00286 -0.01832 -3.12212 3.09620 -0.05814 -0.00916 3.11969 0.10895 -3.10354 -2.95575 0.11494 3.12867 -0.07175 -0.09317 2.98960 0.07409 -3.13331 -2.99705 0.07874 -0.05410 3.11944 3.01630 -0.09334 -0.11041 3.09841 3.05720 -0.01717 0.00703 -3.12193 3.11104 -0.01792 -0.00229 3.13309 -3.13128 0.00409 0.00848 3.13373 -3.07527 0.04998 -0.03416 -3.13683 3.07494 -0.02773 0.00358 -3.13181 3.13257 -0.00282 0.05728 -3.12315 -3.06790 0.03486 -0.00004 -0.00003 -0.00006 -0.00004 -0.00002 0.00003 0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00012 0.00012 0.00002 -0.00003 0.00001 -0.00003 0.00006 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -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 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00014 -0.00015 -0.00026 -0.00071 -0.00042 -0.00063 -0.00034 0.00031 0.00044 0.00023 0.00036 0.00029 0.00036 0.00001 0.00007 0.00017 0.00017 0.00046 0.00046 0.00047 0.00040 0.00019 0.00012 0.00002 0.00003 0.00008 0.00008 -0.00007 -0.00006 0.00004 0.00005 0.00004 0.00017 -0.00008 0.00004 0.00011 0.00012 0.00011 0.00012 0.00014 0.00013 0.00013 0.00012 -0.00022 -0.00022 -0.00034 -0.00035 2.76560 2.69300 2.79887 2.68950 2.74744 2.72095 2.88183 2.70919 2.87784 2.75606 2.72350 2.72465 2.72701 2.70322 2.73382 2.69526 2.60001 2.06530 2.07213 2.07896 2.09453 2.08631 2.07577 2.09036 2.09081 2.63255 2.06608 2.63204 2.06563 2.65645 2.06109 2.64882 2.07247 2.70272 2.07035 2.07034 2.68308 2.07050 2.06987 2.06695 2.05472 2.16135 2.12466 2.06995 2.08740 2.08041 2.14635 2.05301 2.07835 2.08289 2.12189 2.11229 2.10814 2.06254 2.07878 2.14194 2.06191 2.08767 2.15693 2.03582 2.08538 2.10319 2.09245 2.13270 2.07162 2.07859 2.10716 2.06827 2.10586 1.94437 1.98146 1.91554 1.88207 1.86840 1.86702 1.96631 1.94764 1.93927 1.87224 1.86203 1.87119 2.12850 2.08216 2.07193 2.12789 2.08831 2.06692 2.12876 2.09173 2.06126 2.11336 2.06959 2.09979 2.09193 2.09795 2.09323 2.09343 2.09655 2.09318 2.10297 2.08612 2.09398 2.07619 2.10511 2.10122 0.18273 -2.90639 -2.97780 0.21626 -0.22960 2.82106 2.93218 -0.30035 -0.25049 2.80850 2.87105 -0.35314 -0.00208 -3.13260 3.08652 -0.04399 -0.04005 3.07590 -3.13032 -0.01437 0.10583 -3.01334 -2.94967 0.21434 -0.33023 1.79854 -2.39644 2.72177 -1.43265 0.65556 -0.12540 3.05264 3.00486 -0.10029 -3.14104 -1.03360 1.05380 0.01192 2.11936 -2.07643 0.07583 -3.10054 -3.08761 0.01921 3.10124 -0.00261 -0.01856 -3.12241 3.09617 -0.05828 -0.00931 3.11943 0.10824 -3.10396 -2.95638 0.11460 3.12898 -0.07131 -0.09294 2.98995 0.07438 -3.13295 -2.99704 0.07882 -0.05393 3.11961 3.01677 -0.09288 -0.10994 3.09881 3.05739 -0.01705 0.00705 -3.12190 3.11111 -0.01784 -0.00235 3.13303 -3.13124 0.00414 0.00853 3.13390 -3.07535 0.05002 -0.03405 -3.13672 3.07505 -0.02762 0.00372 -3.13168 3.13270 -0.00270 0.05706 -3.12337 -3.06824 0.03451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000019 0.004619 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.095293e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 2 3 7 4 9 5 11 6 12 6 13 14 8 15 10 16 10 21 22 23 24 25 26 27 28 17 29 18 30 19 31 20 32 18 33 34 20 35 36 1.4636 1.425 1.4811 1.4232 1.4539 1.4399 1.525 1.4337 1.5229 1.4584 1.4412 1.4418 1.4431 1.4305 1.4467 1.4263 1.3759 1.0929 1.0965 1.1001 1.1084 1.1041 1.0985 1.1062 1.1064 1.3931 1.0933 1.3928 1.0931 1.4057 1.0907 1.4017 1.0967 1.4302 1.0956 1.0956 1.4198 1.0957 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 5 2 2 6 3 3 6 4 4 5 1 1 8 7 7 10 2 2 10 8 8 9 3 3 3 23 23 24 4 4 4 26 26 27 5 5 17 6 6 18 7 7 19 8 8 20 13 13 18 14 14 17 15 15 20 16 16 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 7 7 4 9 9 5 11 11 6 12 12 6 13 13 5 14 14 8 15 15 10 16 16 10 21 21 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 17 29 29 18 30 30 19 31 31 20 32 32 18 33 33 17 34 34 20 35 35 19 36 36 118.43 117.7262 123.8335 121.7313 118.5984 119.6025 119.1984 122.9891 117.6179 119.0784 119.3508 121.5678 121.0255 120.7844 118.1774 119.1075 122.7224 118.1382 119.614 123.585 116.6429 119.4824 120.5049 119.8881 122.1938 118.6967 119.0932 120.7327 118.5 120.6583 111.4037 113.5262 109.7496 107.8377 107.0569 106.9704 112.6577 111.5863 111.1168 107.2687 106.6881 107.2172 121.9536 119.2954 118.7165 121.9187 119.6539 118.4235 121.9685 119.8441 118.1047 121.0852 118.581 120.3083 119.8585 120.2036 119.934 119.9446 120.1228 119.9317 120.4916 119.5258 119.9759 118.9564 120.6128 120.3929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3 3 7 7 2 2 7 7 2 2 3 3 1 1 9 9 1 1 4 4 1 1 11 11 1 1 1 5 5 5 2 2 12 12 2 2 2 6 6 6 3 3 13 13 3 3 6 6 4 4 5 5 1 1 15 15 1 1 8 8 7 7 16 16 7 7 10 10 2 2 21 21 5 5 29 29 6 6 30 30 7 7 31 31 8 8 32 32 13 13 33 33 15 15 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 9 9 9 9 5 5 5 5 11 11 11 11 11 11 6 6 6 6 12 12 12 12 12 12 6 6 6 6 13 13 13 13 14 14 14 14 8 8 8 8 15 15 15 15 10 10 10 10 16 16 16 16 10 10 10 10 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 4 9 4 9 5 11 5 11 8 15 8 15 6 12 6 12 10 21 10 21 6 13 6 13 23 24 25 23 24 25 5 14 5 14 26 27 28 26 27 28 4 14 4 14 17 29 17 29 18 30 18 30 10 16 10 16 19 31 19 31 9 22 9 22 20 32 20 32 8 22 8 22 18 33 18 33 17 34 17 34 20 35 20 35 19 36 19 36 14 34 14 34 16 36 16 10.4885 -166.5034 -170.6373 12.3708 -13.1495 161.656 168.0502 -17.1443 -14.3738 160.8986 164.4344 -20.2932 -0.1429 -179.5222 176.8195 -2.5598 -2.2499 176.2654 -179.3074 -0.7921 6.0385 -172.6451 -169.045 12.2715 -18.8691 103.1017 -137.259 156.0135 -82.0156 37.6237 -7.1809 174.9145 172.1841 -5.7205 -180.0275 -59.2901 60.3162 0.6092 121.3466 -119.0471 4.3653 -177.6337 -176.9176 1.0833 177.6705 -0.1639 -1.0497 -178.8842 177.3993 -3.331 -0.5246 178.7451 6.2424 -177.82 -169.352 6.5856 179.2595 -4.1107 -5.3385 171.2913 4.2449 -179.5253 -171.7181 4.5117 -3.0996 178.7307 172.8215 -5.3482 -6.3258 177.526 175.1646 -0.9836 0.4027 -178.8733 178.2492 -1.0268 -0.131 179.5127 -179.4093 0.2343 0.4861 179.5498 -176.1999 2.8637 -1.9574 -179.7274 176.1808 -1.5891 0.205 -179.4394 179.4829 -0.1614 3.2818 -178.9432 -175.7776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.21399999999988 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0.24575 0.52149 0.24519 0.52183 0.24617 0.52164 0.24522 -0.2043 0.1351 -0.0650 0.2534 -103.4425 -99.7139 -123.7353 0.3914 0.0691 0.0587 5.5214 9.2500 -14.7714 0.3914 0.0691 0.0587 8.5139 2.6282 -0.7098 1.0349 -1.3423 -0.0744 0.4935 -1.8766 0.2354 0.1131 -5030.3351 -1843.7549 -150.9254 -33.7452 -0.2072 -36.8520 -2.1292 1.4378 2.5484 -1134.7292 -1081.2379 -375.5209 -1.1899 -0.9384 0.7112 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 0 240.21399999999988 AuxInfo=1/0/N:12,11,20,19,18,17,16,14,13,15,10,9,4,3,8,6,5,2,7,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s2;s8s9;s3;s4;s5;s6;s7;s8;s13;s14s17;s15;s16s19;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.463551 0.000000 1.425034 2.481644 0.000000 2.521621 1.423226 2.899584 0.000000 2.471016 2.839369 1.439876 2.493327 0.000000 2.889751 2.462589 2.522886 1.433679 1.458423 0.000000 1.481117 2.520458 2.564130 3.838313 3.851524 4.358963 0.000000 2.527541 2.893053 3.842167 4.314739 4.996690 5.196818 1.443056 0.000000 2.508573 1.453915 3.790105 2.486720 4.287908 3.792939 2.862393 2.453637 0.000000 2.890426 2.477584 4.297570 3.757718 5.142811 4.938838 2.496052 1.446701 1.375864 0.000000 2.592859 3.890139 1.525015 4.403139 2.536686 3.886554 3.103036 4.481725 5.051116 5.274890 0.000000 3.905917 2.543522 4.418202 1.522888 3.902443 2.580814 5.056513 5.199082 2.889155 4.262897 5.912100 0.000000 3.793115 4.280118 2.504886 3.795529 1.441198 2.487786 5.050217 6.305378 5.728505 6.559381 2.899881 5.062763 0.000000 4.326945 3.802891 3.817243 2.523717 2.487815 1.441829 5.791492 6.610264 5.009708 6.249957 5.018182 3.014118 2.819030 0.000000 2.565930 3.839047 3.094289 5.042789 4.481146 5.297989 1.430479 2.445410 4.272202 3.769125 3.000337 6.357210 5.408014 6.681556 0.000000 3.838541 4.316253 5.039034 5.735994 6.296660 6.597476 2.491223 1.426274 3.742297 2.486686 5.396837 6.568842 7.534995 8.016153 2.812646 0.000000 4.945036 5.135236 3.787970 4.301851 2.478473 2.869095 6.292471 7.471252 6.557405 7.552135 4.289859 5.271828 1.393085 2.444217 6.737606 8.760167 0.000000 5.161816 4.940256 4.307226 3.797767 2.867930 2.478381 6.607667 7.602980 6.251000 7.417100 5.187270 4.403708 2.443382 1.392822 7.293336 8.973399 1.430223 0.000000 3.853775 4.983518 4.488559 6.283346 5.884805 6.660836 2.480253 2.825893 5.105351 4.265240 4.252812 7.497547 6.793189 8.056799 1.405728 2.430583 8.131840 8.696562 0.000000 4.364176 5.188898 5.309004 6.588525 6.678180 7.232853 2.883575 2.462404 4.904361 3.774118 5.312936 7.602343 7.753607 8.659969 2.453055 1.401696 9.058739 9.465265 1.419831 0.000000 3.493867 2.198694 4.661542 2.696233 4.913138 4.122700 3.954614 3.439399 1.092896 2.133001 6.001540 2.472139 6.327068 5.123279 5.359827 4.611038 6.980402 6.459499 6.158565 5.858342 0.000000 3.985675 3.473409 5.388108 4.638322 6.207953 5.909134 3.480036 2.192984 2.152663 1.096524 6.329150 4.876049 7.631974 7.160184 4.631390 2.695869 8.590804 8.381536 4.878248 4.091877 2.466483 0.000000 2.731983 4.109684 2.181836 4.896711 3.434129 4.647660 2.756284 4.015163 5.025874 4.979303 1.100109 6.361496 3.958992 5.887572 2.481600 4.736390 5.342345 6.178240 3.546080 4.552779 6.039005 5.960167 0.000000 3.246264 4.577729 2.214428 5.056196 3.040271 4.431114 3.586719 5.021040 5.753983 5.932481 1.108406 6.578023 3.114356 5.454817 3.121641 5.813297 4.448841 5.473492 4.286025 5.525174 6.724011 6.989661 1.784893 0.000000 3.388667 4.499604 2.163910 4.778604 2.681345 4.058320 4.066022 5.373040 5.712590 6.048761 1.104061 6.232690 2.637100 4.994188 4.049439 6.317941 3.929484 4.956454 5.245310 6.270444 6.580450 7.088774 1.772490 1.778168 0.000000 4.713573 3.474234 4.965929 2.194221 4.150425 2.704604 5.978727 6.242326 3.979748 5.355186 6.426640 1.098451 5.071997 2.566015 7.216649 7.628729 4.984389 3.889748 8.422661 8.616982 3.547869 5.971032 7.003095 7.050085 6.617417 0.000000 4.257767 2.863080 4.966825 2.186875 4.586102 3.322953 5.214689 5.189176 2.873558 4.162518 6.486457 1.106201 5.785327 3.759770 6.500641 6.473920 6.018516 5.138526 7.541463 7.547524 2.297521 4.650897 6.896051 7.055418 6.948517 1.775300 0.000000 4.250559 2.862805 4.869571 2.181121 4.502667 3.304731 5.284033 5.228756 2.846502 4.139603 6.288547 1.106378 5.690770 3.790515 6.663955 6.550456 5.957288 5.132956 7.725704 7.686332 2.223903 4.602085 6.600140 7.081694 6.550111 1.768797 1.781087 0.000000 4.139506 4.924683 2.727894 4.681028 2.194186 3.480587 5.182354 6.539350 6.348931 7.007947 2.510222 6.037360 1.093331 3.911949 5.264833 7.645169 2.144688 3.428527 6.584330 7.674663 7.063055 8.096370 3.573285 2.501214 2.094164 6.124458 6.733935 6.621789 0.000000 4.988459 4.177698 4.712042 2.770221 3.482844 2.198456 6.419071 7.060053 5.164046 6.492612 6.008427 2.664523 3.911797 1.093079 7.426392 8.476251 3.426926 2.141054 8.762985 9.243451 5.046972 7.297172 6.819461 6.473710 6.025570 1.881183 3.328792 3.444619 5.004465 0.000000 2.808426 4.208023 2.828344 5.203317 4.135726 5.164177 2.188311 3.440531 4.933273 4.657958 2.414019 6.626448 4.821651 6.455721 1.090685 3.900083 6.161180 6.877169 2.147138 3.426503 6.007029 5.595306 2.123426 2.212467 3.477545 7.369887 6.838018 7.049761 4.526497 7.300768 0.000000 4.701513 4.926259 5.980946 6.314483 7.170980 7.322474 3.473960 2.175692 4.058016 2.689620 6.425051 6.942758 8.465534 8.712312 3.908786 1.096700 9.646288 9.756343 3.430772 2.172337 4.734970 2.432323 5.757809 6.888824 7.309890 8.032682 6.760130 6.808783 8.639718 9.071469 4.995366 0.000000 5.913686 6.203400 4.665839 5.397423 3.469109 3.964632 7.199809 8.438183 7.634525 8.594905 4.904588 6.339880 2.162545 3.433670 7.509512 9.685745 1.095580 2.193086 8.878381 9.890130 8.074324 9.644978 5.966608 4.922628 4.410632 5.988413 7.081834 7.015829 2.469650 4.324256 6.829909 10.606657 0.000000 6.232107 5.917475 5.402548 4.682735 3.963444 3.468702 7.682130 8.643449 7.166680 8.384893 6.249865 5.037096 3.433137 2.161444 8.376011 10.024461 2.193058 1.095576 9.777632 10.540810 7.269181 9.314431 7.251873 6.494267 5.962421 4.326606 5.729935 5.751960 4.327159 2.462972 7.945279 10.782959 2.523577 0.000000 4.730813 5.951903 5.147819 7.192230 6.526028 7.433040 3.464378 3.920552 6.168925 5.357257 4.654127 8.464351 7.268815 8.788246 2.166705 3.424542 8.618452 9.307896 1.095660 2.184241 7.227822 5.953066 3.952612 4.471588 5.604186 9.349934 8.515288 8.742981 6.916265 9.554361 2.459972 4.339404 9.270124 10.380420 0.000000 5.459278 6.255134 6.381260 7.661482 7.761533 8.327257 3.978742 3.457049 5.872338 4.656934 6.290468 8.629419 8.807934 9.753336 3.445273 2.174434 10.125048 10.554629 2.188442 1.095328 6.770870 4.787057 5.474989 6.444383 7.225983 9.659890 8.529288 8.678801 8.680900 10.327617 4.326376 2.513066 10.935539 11.630506 2.521637 0.000000 0.7240949 0.2408837 0.1838797 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= 225 225 225 225 226 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 10485 LenP2D= 34500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.10D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -770.352949063526 -770.465813913614 -0.112864850088 -770.652232619866 -0.186418706252 -770.646638192737 0.005594427129 -770.656558073770 -0.009919881033 -770.656993894354 -0.000435820583 -770.657055923321 -0.000062028968 -770.657069941302 -0.000014017980 -770.657070599877 -0.000000658575 -770.657025627060 0.000044972817 -770.657025816460 -0.000000189400 -770.657025767878 0.000000048582 -770.657025967561 -0.000000199683 -770.657025973130 -0.000000005569 -770.657025973442 -0.000000000312 -770.657025973510 -0.000000000068 -770.657025973511 -0.000000000001 -770.657025973545 -0.000000000034 -770.657025974 18 7.681269467768e+02 -4.614182957711e+03 1.662922562705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.03656558e-02 5.31547978e-02 -2.55810658e-02 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 6 6 6 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 -0.013139128 0.026797653 -0.000367583 -0.027536982 -0.004245107 0.000376248 0.001485980 0.023051204 0.000385018 -0.004387021 -0.021532372 0.004045980 0.012290171 0.011006939 -0.000275116 -0.002199457 -0.019882672 0.000431418 0.000326099 0.019621059 0.000087840 0.014650072 0.011088744 0.000526219 0.047517461 -0.023683631 -0.002304738 -0.028529132 -0.033359272 -0.000236644 0.012903393 0.010289803 0.000374452 0.002042631 -0.007088289 0.008218869 -0.038196679 0.012243369 -0.000032468 -0.033438034 0.005075235 -0.002276401 0.020760904 0.011231651 -0.000151759 0.014499175 0.001841536 -0.000008718 0.008941160 0.018987302 0.000411970 -0.006167093 -0.025477471 -0.000171408 -0.005601327 0.005732694 -0.000032775 0.019072318 -0.012161135 0.000024705 -0.007506891 -0.002217888 0.000506043 0.005456919 -0.001982231 0.000032686 0.013756930 0.003346801 -0.001399944 0.013685074 0.003454155 0.001190289 -0.018834717 -0.006025914 -0.000111469 -0.009028503 0.004849152 -0.002453161 -0.000546244 -0.006590284 -0.005695344 0.008760359 -0.003901368 -0.001646851 0.011378001 0.004187044 -0.000013613 0.004000592 -0.007488041 0.000476315 -0.015152158 -0.000059118 0.000016695 0.000343222 -0.006472485 0.000002348 -0.003391123 0.005497120 0.000027501 -0.006257457 -0.002429668 0.000036441 0.000725946 0.006184036 0.000006480 0.007315539 0.000111453 0.000000475 0.047517461 0.012290824 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -770.695541730526 -770.695554754234 -0.000013023707 -770.695554484567 0.000000269667 -770.695554831272 -0.000000346705 -770.695554847974 -0.000000016702 -770.695554853024 -0.000000005050 -770.695554853343 -0.000000000319 -770.695554853373 -0.000000000030 -770.695554853358 0.000000000015 -770.695554853 9 7.665727434407e+02 -4.565222644469e+03 1.639316830306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.918213 -9.917373 -9.915699 -9.914594 -9.914352 -9.914226 -9.912555 -9.912542 -9.905785 -9.905024 -9.904563 -9.904481 -9.904202 -9.903621 -9.903278 -9.903086 -9.902062 -9.901893 -9.892482 -9.890190 -0.803448 -0.783020 -0.753072 -0.731390 -0.719260 -0.689245 -0.673417 -0.654348 -0.651163 -0.649989 -0.593033 -0.576893 -0.564066 -0.546731 -0.533486 -0.505069 -0.493938 -0.465420 -0.452802 -0.443843 -0.426140 -0.414885 -0.404049 -0.390685 -0.389112 -0.385576 -0.380595 -0.372971 -0.363410 -0.358743 -0.357519 -0.347102 -0.341916 -0.335389 -0.332114 -0.327779 -0.324320 -0.307837 -0.298180 -0.297285 -0.279816 -0.277877 -0.264612 -0.246877 -0.235068 -0.221585 -0.198032 -0.171988 -0.085689 -0.063002 -0.035125 -0.021839 0.001475 0.016375 0.063835 0.084304 0.089258 0.104019 0.109214 0.112283 0.114360 0.122125 0.128672 0.131018 0.134100 0.141159 0.143441 0.145383 0.152887 0.156636 0.165406 0.177866 0.183146 0.188058 0.193466 0.203650 0.209527 0.221878 0.224131 0.230861 0.233099 0.238928 0.242993 0.246693 0.258441 0.259689 0.272069 0.273222 0.283753 0.290350 0.292730 0.296588 0.306420 0.309586 0.313264 0.321842 0.333378 0.337196 0.340379 0.348859 0.350294 0.356467 0.362565 0.365813 0.367601 0.374259 0.381362 0.381471 0.388662 0.389897 0.394989 0.398899 0.403928 0.404604 0.409228 0.413551 0.420605 0.426595 0.432190 0.433090 0.438472 0.444252 0.451414 0.459897 0.480486 0.485148 0.486763 0.501765 0.511353 0.523919 0.533253 0.543183 0.549244 0.558807 0.568393 0.582938 0.594596 0.596494 0.609932 0.616802 0.633773 0.641422 0.645693 0.663005 0.673824 0.687620 0.699882 0.714102 0.718857 0.737812 0.797535 0.804489 0.832008 0.864333 0.875059 0.904388 0.915110 0.930241 0.946053 0.949345 0.957452 0.975840 0.981904 0.992996 1.002258 1.003621 1.014426 1.031370 1.048891 1.082725 1.094212 1.110492 1.126055 1.132443 1.156712 1.161557 1.175272 1.204487 1.218858 1.226455 1.250483 1.259374 1.265239 1.282884 1.296548 1.327035 1.366753 1.392566 1.410434 1.456433 1.479909 1.502844 22.267051 22.437825 22.486314 22.539037 22.573583 22.577722 22.593937 22.625087 22.636085 22.648380 22.660349 22.685862 22.694802 22.714760 22.751463 22.777748 22.779371 22.793494 22.810413 22.847396 15.953840 15.953597 15.954623 15.954440 15.953239 15.953229 15.952900 15.953658 15.955278 15.955428 15.954290 15.955076 15.955290 15.953274 15.953920 15.954188 15.953488 15.954001 15.955325 15.955186 1.458913 1.480180 1.501360 1.496397 1.527853 1.597560 1.618951 1.642929 1.408963 1.618657 1.530013 1.478086 1.519439 1.451137 1.495834 1.352235 1.449465 1.138713 1.185741 1.484734 1.202249 1.317619 1.298577 1.180311 1.206981 1.157110 1.206182 1.074645 1.230956 1.356878 1.391681 1.144599 1.177580 1.291678 1.111977 1.243153 1.189043 1.392519 1.280046 1.262338 1.490663 1.499954 1.103317 1.133330 1.153854 1.174134 1.223790 1.269780 1.369865 1.408997 1.458317 1.441385 1.495598 1.501571 1.660121 1.201448 1.138353 1.236290 1.252634 1.158775 1.555958 1.214427 1.214524 1.175044 1.137007 1.153895 1.081170 1.190982 1.278127 1.136447 1.186467 1.175820 1.152267 1.326977 1.239795 1.417929 1.427093 1.406374 1.090887 1.295865 1.435204 1.176492 1.355293 1.318409 1.309608 1.439049 1.632311 1.460653 1.347207 1.554056 1.572169 1.405660 1.792169 1.508973 1.426497 1.541672 1.685248 1.697190 1.734666 1.464357 1.532866 1.561359 1.769456 1.932642 1.869591 1.934518 1.863415 1.774481 1.596308 1.975004 1.598074 1.635981 1.878363 1.728330 1.935011 1.879472 2.001127 1.926000 1.926719 1.846714 2.032700 2.070709 1.794847 2.087903 1.792537 1.769168 2.054662 2.052678 1.939614 1.732791 2.337209 2.254689 2.608169 1.725521 2.137422 2.108314 1.757157 2.048493 2.262475 2.542750 2.122577 2.979462 2.541230 2.927626 2.277806 2.496730 2.577828 3.057285 2.369585 2.253579 2.109543 2.255313 2.340471 2.351953 2.463850 2.549374 2.941312 2.959953 2.839913 2.900092 2.774968 2.864647 2.855500 2.946564 2.941637 2.907093 2.827044 2.996673 2.647314 2.552144 2.799088 2.619889 2.663808 2.652472 2.670208 2.636755 2.985892 2.707182 2.913580 3.033447 2.927160 2.796980 3.194990 3.171113 3.147516 2.774001 2.817814 2.802270 2.831457 2.833815 2.865860 2.887263 57.412759 57.407177 57.407703 57.408170 57.400979 57.401264 57.410235 57.408491 57.396619 57.408083 57.397640 57.399661 57.405881 57.407533 57.400938 57.385929 57.399344 57.378705 57.401266 57.384851 7.665727434407D+02 PT7775.400S 2017-04-14T14:50:49.000+02:00 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 C C C 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 0.117644 0.395624 0.170831 -0.099823 0.238810 0.325933 0.157222 0.490756 -0.485545 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1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.17434 0.81370 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0.93463 0.76087 0.03656 0.18131 0.26140 1.17437 0.81397 0.75166 0.54701 0.91098 0.94253 0.76234 0.07917 0.20655 0.24832 1.17437 0.81395 0.75263 0.55287 0.93331 0.91084 0.77253 0.06366 0.15899 0.22959 1.17437 0.81398 0.75108 0.56869 0.91781 0.92812 0.76872 0.10191 0.17939 0.24834 1.17440 0.81410 0.75289 0.54187 0.92934 0.92057 0.75765 0.06932 0.06905 0.24244 1.17440 0.81411 0.75312 0.53754 0.93710 0.91156 0.75899 0.14920 -0.01587 0.24648 1.17440 0.81412 0.75283 0.53427 0.91938 0.91691 0.77216 0.00469 0.13832 0.24032 1.17440 0.81413 0.75337 0.54089 0.93857 0.90505 0.76432 0.14179 -0.00574 0.22667 0.51930 0.22968 0.51608 0.24999 0.51131 0.21501 0.50827 0.26842 0.51130 0.24964 0.51615 0.24865 0.50831 0.25370 0.50814 0.25528 0.51946 0.23050 0.51956 0.25380 0.52066 0.21548 0.51658 0.24284 0.51642 0.25637 0.51641 0.25642 0.51644 0.25617 0.51619 0.25424 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 C C C 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 0.143406 0.305491 0.020193 -0.017978 0.241440 0.296666 0.133823 0.416721 -0.432407 -0.510504 -0.880035 -0.832775 -0.396097 -0.436897 -0.362753 -0.452408 -0.271636 -0.266629 -0.267405 -0.253469 0.251020 0.233938 0.273682 0.223306 0.239066 0.235205 0.237991 0.236585 0.250035 0.226636 0.263859 0.240586 0.227207 0.227167 0.227395 0.229576 0.00000 -3.24060463e-02 -3.86296695e-02 -1.34272180e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0824 -0.0982 -0.0341 0.1326 -102.7171 -100.4736 -124.2309 0.4408 0.5403 -1.3783 6.4235 8.6669 -15.0904 0.4408 0.5403 -1.3783 13.7409 -7.2122 8.1418 -0.1714 -2.7099 -9.0256 2.5677 -1.2747 0.4672 -10.4773 -5092.8195 -1904.9422 -218.7607 -30.4363 31.8159 -28.7551 -1.7990 -6.2366 27.2701 -1169.1722 -1104.4340 -385.9580 -22.2322 -11.0526 6.0813 0 -770.6955549 6.478E-9 2.119E-5 4.7756881,6.4436364,-11.2193246,0.3276901,0.4016826,-1.024762 C01 [X(C20H16)] -0.032406 -0.0386297 -0.0134272 @ 0.000053601 -0.000002407 0.000074257 -0.000021965 -0.000019955 -0.000022775 -0.000064178 0.000006788 -0.000053421 0.000004936 0.000059081 -0.000013440 0.000023440 0.000004995 -0.000065132 -0.000021506 -0.000039302 0.000028176 -0.000022691 -0.000007288 -0.000011102 0.000016449 -0.000040015 -0.000008384 0.000003000 0.000038684 0.000012644 0.000012206 0.000026690 -0.000003598 0.000037186 -0.000006789 0.000025278 0.000009922 0.000002798 -0.000035587 -0.000013176 0.000006047 0.000004843 0.000021879 0.000007094 0.000017735 -0.000023954 -0.000002268 0.000001725 -0.000017631 0.000009443 0.000004048 -0.000013779 -0.000018925 0.000006428 0.000018325 0.000018429 0.000001727 0.000019237 -0.000002753 -0.000011066 -0.000011517 0.000019255 -0.000000634 -0.000007965 -0.000011247 0.000005564 -0.000003804 -0.000003197 -0.000002803 -0.000001191 0.000021079 0.000011970 0.000018224 -0.000025672 0.000006990 0.000022652 -0.000007987 -0.000019111 -0.000002212 -0.000002227 -0.000008604 -0.000000525 -0.000000344 0.000036304 0.000016019 -0.000010699 0.000023929 -0.000021376 -0.000021770 0.000004184 0.000003715 -0.000013596 0.000001053 -0.000021525 0.000014528 -0.000002072 0.000000718 -0.000000555 -0.000004368 -0.000005127 -0.000003820 -0.000002178 -0.000004262 -0.000007372 0.000004565 -0.000003536 0.000008406 0.000004304 0.000000412 0.000004871 -0.000011451 240.21399999999988 AuxInfo=1/0/N:12,11,20,19,18,17,16,14,13,15,10,9,4,3,8,6,5,2,7,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s2;s8s9;s3;s4;s5;s6;s7;s8;s13;s14s17;s15;s16s19;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000006001 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:12,11,20,19,18,17,16,14,13,15,10,9,4,3,8,6,5,2,7,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s2;s8s9;s3;s4;s5;s6;s7;s8;s13;s14s17;s15;s16s19;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18822.inp" -scrdir="/scratch/" chk=000006001-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 000006001 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 12 12 12 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 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 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 0 0 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 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| 0.000079 0.000024 0.006947 0.001942 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.784765e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1388.6375312912 232 544 232 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:12,11,20,19,18,17,16,14,13,15,10,9,4,3,8,6,5,2,7,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s2;s8s9;s3;s4;s5;s6;s7;s8;s13;s14s17;s15;s16s19;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.463552 0.000000 1.425034 2.481645 0.000000 2.521621 1.423226 2.899584 0.000000 2.471016 2.839369 1.439877 2.493326 0.000000 2.889751 2.462590 2.522886 1.433678 1.458423 0.000000 1.481116 2.520458 2.564130 3.838312 3.851523 4.358963 0.000000 2.527541 2.893053 3.842167 4.314739 4.996690 5.196818 1.443056 0.000000 2.508573 1.453914 3.790105 2.486720 4.287907 3.792939 2.862393 2.453637 0.000000 2.890426 2.477583 4.297571 3.757718 5.142810 4.938838 2.496052 1.446701 1.375863 0.000000 2.592858 3.890139 1.525014 4.403138 2.536686 3.886554 3.103036 4.481725 5.051115 5.274890 0.000000 3.905918 2.543522 4.418203 1.522888 3.902443 2.580814 5.056514 5.199082 2.889156 4.262897 5.912100 0.000000 3.793115 4.280118 2.504886 3.795528 1.441198 2.487786 5.050216 6.305378 5.728505 6.559380 2.899880 5.062763 0.000000 4.326946 3.802892 3.817244 2.523718 2.487815 1.441830 5.791493 6.610264 5.009708 6.249958 5.018182 3.014118 2.819030 0.000000 2.565930 3.839047 3.094289 5.042789 4.481147 5.297990 1.430478 2.445409 4.272202 3.769125 3.000337 6.357210 5.408014 6.681556 0.000000 3.838541 4.316252 5.039034 5.735993 6.296660 6.597476 2.491223 1.426273 3.742296 2.486686 5.396837 6.568842 7.534995 8.016153 2.812646 0.000000 4.945036 5.135237 3.787970 4.301852 2.478473 2.869096 6.292471 7.471252 6.557406 7.552135 4.289858 5.271828 1.393085 2.444217 6.737607 8.760167 0.000000 5.161816 4.940256 4.307225 3.797767 2.867929 2.478380 6.607666 7.602979 6.250999 7.417100 5.187269 4.403708 2.443381 1.392822 7.293336 8.973398 1.430223 0.000000 3.853774 4.983519 4.488559 6.283346 5.884805 6.660836 2.480253 2.825893 5.105351 4.265241 4.252812 7.497547 6.793188 8.056800 1.405728 2.430584 8.131840 8.696561 0.000000 4.364175 5.188897 5.309004 6.588524 6.678180 7.232853 2.883575 2.462403 4.904360 3.774118 5.312935 7.602343 7.753606 8.659969 2.453054 1.401697 9.058739 9.465265 1.419831 0.000000 3.493868 2.198694 4.661543 2.696234 4.913138 4.122701 3.954614 3.439399 1.092896 2.133001 6.001540 2.472140 6.327068 5.123280 5.359826 4.611037 6.980402 6.459500 6.158565 5.858342 0.000000 3.985675 3.473409 5.388109 4.638322 6.207953 5.909134 3.480037 2.192985 2.152662 1.096523 6.329150 4.876049 7.631973 7.160184 4.631390 2.695869 8.590804 8.381535 4.878249 4.091877 2.466482 0.000000 2.731983 4.109684 2.181835 4.896711 3.434129 4.647660 2.756283 4.015162 5.025874 4.979302 1.100110 6.361496 3.958991 5.887572 2.481600 4.736390 5.342346 6.178240 3.546079 4.552777 6.039005 5.960167 0.000000 3.246263 4.577729 2.214428 5.056196 3.040271 4.431115 3.586719 5.021040 5.753982 5.932481 1.108406 6.578023 3.114356 5.454817 3.121641 5.813297 4.448841 5.473492 4.286024 5.525173 6.724011 6.989661 1.784893 0.000000 3.388667 4.499604 2.163909 4.778604 2.681345 4.058320 4.066021 5.373039 5.712589 6.048761 1.104060 6.232689 2.637100 4.994188 4.049438 6.317941 3.929484 4.956453 5.245309 6.270443 6.580450 7.088774 1.772490 1.778168 0.000000 4.713573 3.474233 4.965929 2.194221 4.150424 2.704604 5.978727 6.242326 3.979748 5.355186 6.426639 1.098451 5.071997 2.566015 7.216649 7.628728 4.984389 3.889747 8.422661 8.616982 3.547869 5.971032 7.003094 7.050085 6.617417 0.000000 4.257768 2.863080 4.966826 2.186875 4.586102 3.322953 5.214689 5.189177 2.873559 4.162518 6.486457 1.106201 5.785327 3.759771 6.500641 6.473920 6.018516 5.138526 7.541463 7.547524 2.297521 4.650897 6.896051 7.055418 6.948517 1.775300 0.000000 4.250559 2.862804 4.869571 2.181121 4.502666 3.304731 5.284032 5.228756 2.846502 4.139603 6.288546 1.106378 5.690770 3.790516 6.663955 6.550455 5.957289 5.132956 7.725704 7.686331 2.223903 4.602084 6.600139 7.081694 6.550110 1.768798 1.781087 0.000000 4.139506 4.924683 2.727893 4.681027 2.194186 3.480587 5.182354 6.539350 6.348931 7.007947 2.510221 6.037360 1.093331 3.911949 5.264833 7.645169 2.144688 3.428526 6.584330 7.674662 7.063055 8.096370 3.573285 2.501214 2.094165 6.124458 6.733935 6.621789 0.000000 4.988460 4.177698 4.712042 2.770222 3.482845 2.198457 6.419071 7.060054 5.164047 6.492612 6.008427 2.664522 3.911798 1.093080 7.426393 8.476250 3.426927 2.141055 8.762985 9.243451 5.046973 7.297172 6.819461 6.473711 6.025570 1.881182 3.328793 3.444619 5.004465 0.000000 2.808426 4.208023 2.828344 5.203316 4.135726 5.164178 2.188310 3.440530 4.933273 4.657958 2.414019 6.626448 4.821651 6.455721 1.090685 3.900083 6.161180 6.877168 2.147138 3.426502 6.007029 5.595306 2.123425 2.212467 3.477544 7.369886 6.838018 7.049761 4.526497 7.300769 0.000000 4.701513 4.926259 5.980946 6.314483 7.170980 7.322474 3.473961 2.175692 4.058015 2.689621 6.425051 6.942759 8.465534 8.712313 3.908785 1.096700 9.646288 9.756343 3.430773 2.172337 4.734970 2.432324 5.757809 6.888823 7.309889 8.032682 6.760130 6.808782 8.639718 9.071469 4.995366 0.000000 5.913686 6.203400 4.665839 5.397423 3.469109 3.964632 7.199809 8.438183 7.634525 8.594904 4.904588 6.339880 2.162546 3.433669 7.509513 9.685745 1.095580 2.193086 8.878381 9.890130 8.074325 9.644978 5.966608 4.922629 4.410633 5.988412 7.081834 7.015829 2.469651 4.324256 6.829909 10.606657 0.000000 6.232107 5.917475 5.402548 4.682735 3.963443 3.468701 7.682129 8.643449 7.166680 8.384892 6.249865 5.037096 3.433137 2.161444 8.376011 10.024461 2.193058 1.095576 9.777632 10.540809 7.269181 9.314431 7.251873 6.494267 5.962421 4.326605 5.729935 5.751960 4.327159 2.462971 7.945279 10.782959 2.523576 0.000000 4.730813 5.951903 5.147819 7.192230 6.526028 7.433041 3.464378 3.920552 6.168926 5.357258 4.654128 8.464352 7.268815 8.788247 2.166706 3.424542 8.618452 9.307896 1.095660 2.184241 7.227822 5.953067 3.952612 4.471588 5.604186 9.349934 8.515288 8.742981 6.916265 9.554362 2.459973 4.339404 9.270124 10.380420 0.000000 5.459277 6.255134 6.381260 7.661482 7.761533 8.327257 3.978742 3.457048 5.872337 4.656934 6.290468 8.629419 8.807933 9.753336 3.445272 2.174435 10.125048 10.554628 2.188442 1.095328 6.770869 4.787057 5.474989 6.444383 7.225983 9.659889 8.529288 8.678801 8.680900 10.327617 4.326376 2.513066 10.935539 11.630506 2.521637 0.000000 C20H16 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 0 240.21399999999988 AuxInfo=1/0/N:12,11,20,19,18,17,16,14,13,15,10,9,4,3,8,6,5,2,7,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s2;s8s9;s3;s4;s5;s6;s7;s8;s13;s14s17;s15;s16s19;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7240949 0.2408837 0.1838797 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= 11628 NPrTT= 59808 LenC2= 10485 LenP2D= 34500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.10D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -770.424682805998 -770.525412513025 -0.100729707027 -770.686677472738 -0.161264959713 -770.680431513320 0.006245959417 -770.695131155427 -0.014699642106 -770.695520834478 -0.000389679052 -770.695541452306 -0.000020617827 -770.695552641125 -0.000011188819 -770.695545969293 0.000006671831 -770.695545692197 0.000000277096 -770.695546200406 -0.000000508209 -770.695546290213 -0.000000089807 -770.695546320596 -0.000000030383 -770.695546322334 -0.000000001738 -770.695546322348 -0.000000000014 -770.695546322428 -0.000000000080 -770.695546322408 0.000000000020 -770.695546322 17 7.665727919399e+02 -4.565222812361e+03 1.639316942808e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605127. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 1.53D+03 2.19D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.95D+02 2.30D+00. 108 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.57D+00 7.99D-02. 108 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 5.80D-04 1.39D-03. 71 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 7.00D-08 1.57D-05. 11 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 8.76D-12 1.69D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 4.41D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 517 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.807 -3.587 240.233 -3.734 4.258 94.833 862.193 -7.006 542.178 -16.566 12.882 156.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3226.200S 2017-04-14T15:04:33.000+02:00 -9.91821 -9.91737 -9.91570 -9.91459 -9.91435 -9.91422 -9.91255 -9.91254 -9.90578 -9.90502 -9.90456 -9.90448 -9.90420 -9.90362 -9.90328 -9.90309 -9.90206 -9.90189 -9.89248 -9.89019 -0.80345 -0.78302 -0.75307 -0.73139 -0.71926 -0.68924 -0.67342 -0.65435 -0.65116 -0.64999 -0.59303 -0.57689 -0.56406 -0.54673 -0.53349 -0.50507 -0.49394 -0.46542 -0.45280 -0.44384 -0.42614 -0.41488 -0.40405 -0.39068 -0.38911 -0.38558 -0.38059 -0.37297 -0.36341 -0.35874 -0.35752 -0.34710 -0.34192 -0.33539 -0.33211 -0.32778 -0.32432 -0.30784 -0.29818 -0.29728 -0.27982 -0.27788 -0.26461 -0.24688 -0.23507 -0.22158 -0.19803 -0.17199 -0.08569 -0.06300 -0.03512 -0.02184 0.00148 0.01638 0.06384 0.08431 0.08926 0.10402 0.10921 0.11228 0.11436 0.12213 0.12867 0.13102 0.13410 0.14116 0.14344 0.14538 0.15289 0.15663 0.16541 0.17787 0.18314 0.18806 0.19347 0.20365 0.20953 0.22188 0.22414 0.23086 0.23310 0.23893 0.24300 0.24669 0.25844 0.25969 0.27207 0.27324 0.28376 0.29035 0.29274 0.29659 0.30642 0.30959 0.31327 0.32185 0.33338 0.33720 0.34039 0.34887 0.35029 0.35647 0.36257 0.36582 0.36761 0.37426 0.38136 0.38147 0.38866 0.38990 0.39499 0.39890 0.40393 0.40461 0.40923 0.41355 0.42060 0.42659 0.43219 0.43309 0.43847 0.44426 0.45142 0.45991 0.48049 0.48515 0.48676 0.50177 0.51135 0.52392 0.53325 0.54318 0.54924 0.55882 0.56840 0.58294 0.59460 0.59649 0.60992 0.61680 0.63378 0.64142 0.64569 0.66301 0.67383 0.68762 0.69988 0.71410 0.71886 0.73781 0.79754 0.80449 0.83201 0.86433 0.87506 0.90439 0.91511 0.93024 0.94605 0.94935 0.95745 0.97584 0.98190 0.99300 1.00226 1.00363 1.01443 1.03137 1.04889 1.08273 1.09420 1.11049 1.12606 1.13245 1.15671 1.16156 1.17528 1.20449 1.21886 1.22647 1.25049 1.25937 1.26526 1.28289 1.29655 1.32704 1.36675 1.39257 1.41043 1.45643 1.47991 1.50284 22.26705 22.43783 22.48632 22.53904 22.57358 22.57772 22.59394 22.62509 22.63609 22.64838 22.66035 22.68586 22.69480 22.71476 22.75146 22.77775 22.77937 22.79350 22.81042 22.84740 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 C C C 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 0.143437 0.305467 0.020153 -0.017996 0.241499 0.296664 0.133825 0.416685 -0.432366 -0.510510 -0.880044 -0.832796 -0.396110 -0.436905 -0.362756 -0.452411 -0.271632 -0.266635 -0.267406 -0.253469 0.251017 0.233934 0.273687 0.223312 0.239071 0.235215 0.237998 0.236586 0.250035 0.226643 0.263866 0.240591 0.227208 0.227171 0.227395 0.229575 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 C C C C C C C C C C C C C C C C C C C C 0.143437 0.305467 0.020153 -0.017996 0.241499 0.296664 0.133825 0.416685 -0.181348 -0.276577 -0.143974 -0.122996 -0.146075 -0.210261 -0.098890 -0.211821 -0.044424 -0.039463 -0.040011 -0.023894 0.00000 3.27732653e-02 3.79643874e-02 -1.42331401e-02 4.00806630e+02 -3.58717474e+00 2.40232900e+02 -3.73390947e+00 4.25783143e+00 9.48327533e+01 -11.3357 -3.1094 -0.0002 0.0004 0.0008 1.7523 51.9083 61.9771 103.8782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.8906 61.9730 103.8718 125.1376 146.1362 172.7228 192.5484 226.4984 269.1845 279.2349 306.7671 338.5612 358.8478 364.9095 385.9436 417.6316 441.6333 452.3126 471.2284 513.5632 519.5033 537.5516 544.3486 586.6108 594.4674 610.2626 620.5543 651.1449 698.6226 710.0878 759.1866 761.3663 770.5859 780.3369 806.0284 811.7509 834.7398 876.9201 878.2437 885.9727 923.0174 955.7833 958.4730 978.1364 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