Gaussian 09 GINC-KIMIK2068 CBGUSER 000157244 EM64L-G09RevD.01 31-Aug-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 228.2032999999999 0 1 AuxInfo=1/0/N:15,16,19,18,17,14,13,11,12,10,9,5,8,7,6,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35C3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s1;s4;s4;s2;s3;s6s10;s7s9;s6;s8s13;s5;s5;s7;s8;s17s18;s5;s10;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27112.inp" -scrdir="/scratch/" chk=000157244.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000157244 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 2 4 6 3 9 5 10 7 8 15 16 20 11 13 12 17 14 18 12 22 11 21 23 24 14 25 26 27 28 29 30 31 32 19 33 19 34 35 1.4143 1.417 1.4143 1.4026 1.4013 1.497 1.3939 1.4143 1.4144 1.5382 1.5383 1.0884 1.4026 1.4013 1.4013 1.4025 1.4013 1.4025 1.3964 1.0826 1.3939 1.0866 1.088 1.0883 1.3964 1.0882 1.0883 1.0952 1.0958 1.0958 1.0958 1.0957 1.0953 1.3938 1.0881 1.3938 1.0879 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 3 2 2 5 1 1 7 3 3 3 15 15 16 1 1 11 4 4 12 4 4 14 2 2 12 3 3 11 6 6 10 7 7 9 6 6 14 8 8 13 5 5 5 27 27 28 5 5 5 30 30 31 7 7 19 8 8 19 17 17 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 4 6 6 3 9 9 5 10 10 7 8 8 15 16 20 16 20 20 11 13 13 12 17 17 14 18 18 12 22 22 11 21 21 10 23 23 9 24 24 14 25 25 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 19 33 33 19 34 34 18 35 35 119.9787 120.0306 119.9907 119.3047 119.2327 121.4627 122.1018 120.578 117.3202 119.9907 119.9813 120.0281 112.2722 112.2812 113.0708 110.051 104.3005 104.303 119.3044 119.2279 121.4677 119.2304 119.3006 121.469 119.2301 119.2981 121.4718 120.7883 124.4151 114.7966 120.2054 121.5837 118.2108 120.5769 120.5787 118.8444 120.7792 120.4545 118.7663 120.7818 120.5361 118.6821 120.7883 120.531 118.6807 112.2704 110.5047 110.8092 107.4163 107.8886 107.7712 110.8084 110.5121 112.2654 107.7675 107.8876 107.4192 120.5897 120.6008 118.8095 120.5918 120.5936 118.8146 120.1918 119.9062 119.902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 4 4 6 6 2 2 6 6 2 2 4 4 1 1 9 9 1 1 3 3 2 2 2 10 10 10 2 2 5 5 1 1 8 8 1 1 7 7 3 3 3 16 16 16 20 20 20 3 3 3 15 15 15 20 20 20 1 1 13 13 1 1 11 11 4 4 17 17 4 4 12 12 4 4 18 18 4 4 14 14 2 2 22 22 3 3 21 21 6 6 25 25 7 7 33 33 8 8 34 34 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 5 5 5 5 5 5 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 9 9 9 9 10 10 10 10 13 13 13 13 17 17 17 17 18 18 18 18 2 2 2 2 4 4 4 4 6 6 6 6 3 3 3 3 9 9 9 9 5 5 5 5 5 5 10 10 10 10 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 13 13 13 13 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 12 12 12 12 11 11 11 11 14 14 14 14 19 19 19 19 19 19 19 19 3 9 3 9 7 8 7 8 11 13 11 13 5 10 5 10 12 22 12 22 15 16 20 15 16 20 11 21 11 21 12 17 12 17 14 18 14 18 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 10 23 10 23 14 25 14 25 9 24 9 24 19 33 19 33 13 26 13 26 19 34 19 34 7 24 7 24 6 23 6 23 8 26 8 26 18 35 18 35 17 35 17 35 180.0 0.0 0.0 180.0 0.0047 180.0 -179.9953 0.0 -0.0047 180.0 179.9953 0.0 180.0 0.0048 0.0 -179.9952 -0.0048 180.0 179.9952 0.0 -117.6939 117.6806 -0.0114 62.3014 -62.3241 179.9839 -0.0048 -179.9999 179.9997 0.0047 -0.0046 179.9999 -179.9999 0.0046 0.0094 180.0 -179.9953 -0.0047 -65.1399 174.9612 55.5725 60.7081 -59.1908 -178.5794 172.0809 52.182 -67.2066 -55.5784 -174.9668 65.1289 178.5787 59.1903 -60.714 67.2075 -52.1809 -172.0852 0.0047 179.9999 179.9999 -0.0049 -0.0096 179.9939 179.9952 -0.0013 -0.0001 -179.9954 179.9952 0.0 0.0001 179.9954 -179.9952 0.0 -0.019 179.9941 179.9906 0.0037 0.0 -179.9939 179.9904 -0.0035 0.0049 -179.9998 -179.9995 -0.0041 0.0 -179.9952 179.9953 0.0 0.0193 -179.9936 -179.9841 0.003 -0.0048 179.9999 179.9999 0.0046 0.0048 180.0 179.9987 -0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9806 LenP2D= 32639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.75D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00269 0.00805 0.01579 0.01904 0.01926 0.01963 0.01994 0.02000 0.02007 0.02015 0.02052 0.02058 0.02086 0.02093 0.02094 0.02095 0.02105 0.02110 0.02112 0.02112 0.02116 0.02140 0.02143 0.02170 0.02171 0.04206 0.04938 0.05415 0.05424 0.05488 0.05499 0.05677 0.12766 0.15112 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16023 0.16107 0.16137 0.16846 0.18030 0.22145 0.22343 0.22421 0.22728 0.23484 0.23806 0.24486 0.24641 0.24896 0.25017 0.27959 0.28675 0.29253 0.32862 0.33199 0.34150 0.34154 0.34158 0.34174 0.34216 0.34666 0.34990 0.35014 0.35021 0.35043 0.35052 0.35080 0.35209 0.35242 0.35411 0.35921 0.37391 0.39436 0.40034 0.41232 0.41476 0.43112 0.43529 0.44243 0.44446 0.44775 0.45077 0.45247 0.45511 0.45768 0.46313 0.46422 0.48526 0.51732 RFO step: Lambda=-4.97926674D-07. 1 2 0.00049759 0.00000021 0.00000011 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.74237 2.72181 2.72601 2.71297 2.74380 2.89882 2.68140 2.72579 2.73112 2.93633 2.93634 2.08674 2.68155 2.73362 2.72997 2.68539 2.73400 2.68662 2.61298 2.06681 2.65481 2.07116 2.07198 2.07236 2.61193 2.07208 2.07195 2.08930 2.09010 2.08777 2.08777 2.09010 2.08930 2.66580 2.07166 2.66599 2.07186 2.07017 2.10543 2.09850 2.07926 2.08673 2.04707 2.14938 2.15155 2.06831 2.06332 2.09959 2.10143 2.08216 1.94487 1.94484 1.90608 1.93557 1.86433 1.86434 2.07311 2.08522 2.12486 2.06403 2.08774 2.13142 2.07540 2.08233 2.12546 2.12995 2.08233 2.07090 2.13516 2.07393 2.07409 2.10455 2.08113 2.09751 2.12030 2.06605 2.09683 2.11570 2.06381 2.10368 2.10937 2.06807 2.10575 1.94199 1.92757 1.93971 1.88028 1.88113 1.89105 1.93971 1.92757 1.94198 1.89105 1.88113 1.88028 2.10482 2.07988 2.09848 2.10860 2.07813 2.09646 2.10073 2.09163 2.09082 -3.14159 0.00001 0.00000 -3.14158 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14158 -0.00001 0.00001 3.14158 -0.00001 3.14158 3.14159 0.00000 -2.05563 2.05535 -0.00014 1.08598 -1.08622 3.14148 0.00001 -3.14159 3.14158 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -1.10573 3.09013 0.99077 1.07167 -1.01566 -3.11502 3.09694 1.00961 -1.08975 -0.99078 -3.09014 1.10571 3.11500 1.01563 -1.07170 1.08973 -1.00964 -3.09697 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00007 0.00007 -0.00010 -0.00015 0.00003 -0.00009 -0.00001 -0.00009 -0.00010 -0.00009 -0.00009 0.00004 0.00009 -0.00001 0.00005 -0.00001 0.00000 0.00004 0.00004 -0.00002 0.00005 -0.00001 0.00000 -0.00002 0.00004 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00003 0.00006 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00003 0.00008 0.00010 -0.00018 -0.00001 -0.00002 0.00003 -0.00004 -0.00004 0.00004 0.00006 0.00000 0.00000 0.00001 0.00005 -0.00005 0.00004 0.00002 -0.00005 0.00005 0.00000 -0.00005 -0.00005 0.00005 -0.00001 -0.00010 0.00006 0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00007 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00007 0.00000 -0.00002 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 0.00001 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 0.00000 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 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00029 0.00006 -0.00009 0.00049 0.00084 0.00069 0.00012 0.00047 0.00032 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.74208 2.72190 2.72564 2.71244 2.74390 2.89862 2.68142 2.72546 2.73077 2.93599 2.93599 2.08683 2.68178 2.73360 2.73014 2.68533 2.73401 2.68670 2.61311 2.06675 2.65495 2.07109 2.07194 2.07229 2.61206 2.07202 2.07189 2.08936 2.09008 2.08778 2.08778 2.09008 2.08936 2.66596 2.07164 2.66607 2.07183 2.07011 2.10535 2.09860 2.07924 2.08663 2.04735 2.14921 2.15176 2.06875 2.06267 2.09954 2.10133 2.08232 1.94441 1.94438 1.90656 1.93578 1.86448 1.86449 2.07314 2.08542 2.12463 2.06421 2.08776 2.13122 2.07562 2.08231 2.12526 2.12969 2.08263 2.07087 2.13474 2.07425 2.07419 2.10452 2.08132 2.09735 2.12023 2.06604 2.09692 2.11554 2.06385 2.10379 2.10923 2.06810 2.10586 1.94263 1.92755 1.93958 1.88008 1.88102 1.89085 1.93958 1.92756 1.94262 1.89085 1.88102 1.88008 2.10480 2.08013 2.09826 2.10857 2.07835 2.09627 2.10061 2.09167 2.09091 -3.14159 0.00001 0.00000 -3.14158 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14158 -0.00001 0.00001 3.14158 -0.00001 3.14158 3.14159 0.00000 -2.05583 2.05556 -0.00013 1.08578 -1.08601 3.14148 0.00001 -3.14158 3.14158 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -1.10564 3.09007 0.99106 1.07098 -1.01649 -3.11551 3.09662 1.00915 -1.08987 -0.99107 -3.09009 1.10562 3.11549 1.01647 -1.07101 1.08986 -1.00916 -3.09664 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000034 0.001746 0.000498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.486002e-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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 2 4 6 3 9 5 10 7 8 15 16 20 11 13 12 17 14 18 12 22 11 21 23 24 14 25 26 27 28 29 30 31 32 19 33 19 34 35 1.4512 1.4403 1.4425 1.4356 1.452 1.534 1.4189 1.4424 1.4452 1.5538 1.5538 1.1043 1.419 1.4466 1.4446 1.421 1.4468 1.4217 1.3827 1.0937 1.4049 1.096 1.0964 1.0966 1.3822 1.0965 1.0964 1.1056 1.106 1.1048 1.1048 1.106 1.1056 1.4107 1.0963 1.4108 1.0964 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 4 1 1 3 2 2 5 1 1 7 3 3 3 15 15 16 1 1 11 4 4 12 4 4 14 2 2 12 3 3 11 6 6 10 7 7 9 6 6 14 8 8 13 5 5 5 27 27 28 5 5 5 30 30 31 7 7 19 8 8 19 17 17 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 4 6 6 3 9 9 5 10 10 7 8 8 15 16 20 16 20 20 11 13 13 12 17 17 14 18 18 12 22 22 11 21 21 10 23 23 9 24 24 14 25 25 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 19 33 33 19 34 34 18 35 35 120.632 120.2352 119.1327 119.5611 117.2883 123.1507 123.2749 118.5056 118.2195 120.2979 120.4032 119.2989 111.4328 111.4314 109.2103 110.9001 106.8183 106.8188 118.7802 119.4744 121.7454 118.2601 119.6186 122.1213 118.9115 119.3085 121.78 122.0373 119.3087 118.654 122.3359 118.8275 118.8366 120.5819 119.2397 120.1784 121.4845 118.3762 120.1393 121.2205 118.2475 120.5321 120.8578 118.4917 120.6506 111.2681 110.4414 111.1374 107.7321 107.7806 108.3491 111.1374 110.4418 111.2675 108.3491 107.7805 107.7324 120.5974 119.1683 120.2343 120.8136 119.0682 120.1181 120.3629 119.8418 119.7953 -DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 4 4 6 6 2 2 6 6 2 2 4 4 1 1 9 9 1 1 3 3 2 2 2 10 10 10 2 2 5 5 1 1 8 8 1 1 7 7 3 3 3 16 16 16 20 20 20 3 3 3 15 15 15 20 20 20 1 1 13 13 1 1 11 11 4 4 17 17 4 4 12 12 4 4 18 18 4 4 14 14 2 2 22 22 3 3 21 21 6 6 25 25 7 7 33 33 8 8 34 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 5 5 5 5 5 5 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 9 9 9 9 10 10 10 10 13 13 13 13 17 17 17 17 18 18 18 2 2 2 2 4 4 4 4 6 6 6 6 3 3 3 3 9 9 9 9 5 5 5 5 5 5 10 10 10 10 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 13 13 13 13 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 12 12 12 12 11 11 11 11 14 14 14 14 19 19 19 19 19 19 19 3 9 3 9 7 8 7 8 11 13 11 13 5 10 5 10 12 22 12 22 15 16 20 15 16 20 11 21 11 21 12 17 12 17 14 18 14 18 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 10 23 10 23 14 25 14 25 9 24 9 24 19 33 19 33 13 26 13 26 19 34 19 34 7 24 7 24 6 23 6 23 8 26 8 26 18 35 18 35 17 35 17 -179.9997 0.0005 0.0002 -179.9995 -0.0003 179.9997 179.9997 -0.0002 0.0002 -179.9998 -179.9998 0.0002 -179.9994 -0.0006 0.0004 179.9992 -0.0004 179.9995 179.9999 -0.0003 -117.7792 117.7631 -0.0079 62.2221 -62.2356 179.9933 0.0005 -179.9996 179.9993 -0.0008 -0.0001 180.0 179.9999 0.0 0.0002 -180.0 -179.9998 0.0 -63.3536 177.0514 56.7667 61.4022 -58.1928 -178.4775 177.4416 57.8466 -62.4381 -56.7673 -177.0522 63.3525 178.4761 58.1912 -61.4041 62.437 -57.8479 -177.4432 -0.0003 179.9998 179.9997 -0.0002 -0.0001 179.9999 179.9999 -0.0001 0.0002 -179.9997 -179.9998 0.0002 0.0 180.0 -179.9999 0.0001 -0.0001 -180.0 -179.9999 0.0002 0.0 180.0001 179.9998 -0.0001 0.0 180.0 -179.9999 0.0001 -0.0001 179.9999 -180.0 0.0 0.0 179.9999 180.0 -0.0001 0.0 -180.0 -180.0 0.0 0.0 -180.0 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.2032999999999 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AuxInfo=1/0/N:15,16,19,18,17,14,13,11,12,10,9,5,8,7,6,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35C3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s1;s4;s4;s2;s3;s6s10;s7s9;s6;s8s13;s5;s5;s7;s8;s17s18;s5;s10;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451200 0.000000 2.494542 1.435640 0.000000 1.440320 2.512071 3.816032 0.000000 3.928780 2.613569 1.533988 5.125207 0.000000 1.442540 2.509021 2.885868 2.485650 4.417807 0.000000 2.500270 2.907439 4.342890 1.442425 5.354551 3.809978 0.000000 2.504037 3.834167 4.998526 1.445248 6.412051 2.874044 2.491919 0.000000 2.479155 1.451956 2.539490 2.851207 3.071991 3.810366 2.466866 4.296362 0.000000 2.828812 2.453327 1.418935 4.269048 2.534745 2.452699 5.158650 5.144383 3.809683 0.000000 2.462838 2.856498 2.473762 3.775010 3.850977 1.419015 4.963025 4.293003 4.307000 1.404863 0.000000 2.853205 2.479947 3.802688 2.478063 4.454721 4.295695 1.444637 3.800644 1.382732 4.932593 5.138924 0.000000 2.495389 3.826144 4.332362 2.855498 5.864323 1.446568 4.297717 2.460664 4.973854 3.785757 2.503239 5.156255 0.000000 2.873722 4.324848 5.177104 2.490713 6.693669 2.464891 3.807648 1.446770 5.163550 4.917589 3.764548 4.968668 1.382175 0.000000 4.860264 3.674208 2.551372 6.081173 1.553841 5.166739 6.359245 7.302785 4.152220 3.107672 4.417918 5.483939 6.565707 7.479758 0.000000 4.860151 3.674073 2.551352 6.081011 1.553842 5.166706 6.359028 7.302645 4.151998 3.107768 4.417974 5.483694 6.565674 7.479674 2.559587 0.000000 3.793421 4.328432 5.763778 2.475085 6.747879 4.960643 1.421048 2.852107 3.770613 6.541222 6.225478 2.507879 5.136086 4.298761 7.732899 7.732665 0.000000 3.794427 4.986237 6.263311 2.474180 7.599328 4.295642 2.847117 1.421697 5.134334 6.529582 5.714527 4.291465 3.764597 2.506173 8.512003 8.511833 2.447911 0.000000 4.292564 5.183186 6.580689 2.852246 7.741655 5.152764 2.459701 2.462998 4.926554 7.121255 6.535878 3.794022 4.923661 3.795736 8.697552 8.697341 1.410678 1.410782 0.000000 4.133642 2.689617 2.165000 5.101943 1.104257 4.932410 5.026528 6.490877 2.577414 3.442981 4.635491 3.903618 6.356662 7.000098 2.150981 2.150989 6.347786 7.540145 7.479499 0.000000 3.924772 3.444802 2.171251 5.364951 2.701266 3.436757 6.231421 6.209588 4.702863 1.096008 2.158738 5.913013 4.659719 5.881562 2.934726 2.934938 7.623612 7.605662 8.217106 3.769723 0.000000 3.474124 2.204335 2.783505 3.944797 2.719805 4.703856 3.447921 5.389860 1.093710 4.188810 4.965329 2.135067 5.958785 6.234578 3.756686 3.756442 4.641232 6.195969 5.888921 1.893295 4.904365 0.000000 3.457015 3.952887 3.461168 4.657875 4.708301 2.176180 5.936291 4.928501 5.403421 2.173586 1.096442 6.208917 2.729423 4.106099 5.106389 5.106492 7.132400 6.333019 7.298129 5.588387 2.484687 6.046892 0.000000 3.949824 3.472510 4.690655 3.465968 5.093071 5.392282 2.189855 4.676949 2.153444 5.914460 6.211309 1.096644 6.222615 5.940511 6.080101 6.079827 2.731860 4.922069 4.136489 4.350352 6.846369 2.457843 7.288838 0.000000 3.477560 4.695650 4.953519 3.951806 6.449467 2.190036 5.394117 3.459731 5.944045 4.122171 2.722797 6.221743 1.096496 2.156983 7.036287 7.036298 6.208751 4.659825 5.905748 7.072516 4.807125 6.880110 2.488553 7.297190 0.000000 3.970053 5.421219 6.248998 3.476832 7.772403 3.463376 4.680868 2.192878 6.228792 5.898583 4.658532 5.938662 2.158178 1.096430 8.526648 8.526571 4.925789 2.729561 4.135049 8.095812 6.810602 7.307676 4.816959 6.858237 2.498179 0.000000 5.129765 4.148991 2.847483 6.461491 2.209773 5.125099 6.952932 7.554534 4.911784 2.864713 4.130005 6.241104 6.457672 7.519358 1.105609 2.834256 8.350015 8.848197 9.194686 3.086684 2.352937 4.674171 4.608492 6.944531 6.761671 8.516642 0.000000 5.852397 4.573670 3.510287 7.019360 2.199585 6.236248 7.156851 8.295648 4.819550 4.134265 5.482644 6.136657 7.648786 8.539882 1.106035 2.796003 8.500002 9.462063 9.550866 2.476146 3.851338 4.205176 6.147423 6.587872 8.127145 9.597484 1.786213 0.000000 4.703498 3.606750 2.793205 5.804282 2.207510 5.097099 6.027594 7.002977 3.984663 3.416771 4.535307 5.195197 6.431878 7.244878 1.104801 3.527386 7.343080 8.148554 8.295107 2.516344 3.462718 3.669977 5.266150 5.767610 6.956462 8.275249 1.785769 1.792554 0.000000 4.703309 3.606520 2.793184 5.804001 2.207512 5.097058 6.027204 7.002739 3.984264 3.416937 4.535419 5.194752 6.431837 7.244744 3.527386 1.104801 7.342661 8.148258 8.294732 2.516347 3.463044 3.669541 5.266342 5.767111 6.956500 8.275128 3.854188 3.808995 4.384249 0.000000 5.852312 4.573572 3.510277 7.019231 2.199592 6.236223 7.156673 8.295535 4.819376 4.134332 5.482685 6.136456 7.648759 8.539814 2.795996 1.106035 8.499807 9.461922 9.550689 2.476170 3.851489 4.204977 6.147501 6.587641 8.127154 9.597420 3.169483 2.576314 3.808998 1.792555 0.000000 5.129623 4.148841 2.847441 6.461303 2.209767 5.125032 6.952698 7.554362 4.911568 2.864793 4.130036 6.240858 6.457603 7.519238 2.834261 1.105609 8.349763 8.847995 9.194449 3.086685 2.353189 4.673953 4.608581 6.944263 6.761650 8.516527 2.660839 3.169515 3.854184 1.785768 1.786217 0.000000 4.673818 4.962061 6.381631 3.465382 7.181488 5.935073 2.177089 3.948380 4.113781 7.307530 7.134810 2.736460 6.206649 5.395026 8.162492 8.162233 1.096273 3.441614 2.179279 6.627909 8.365294 4.795028 8.088512 2.501483 7.286682 6.005655 8.884196 8.826891 7.754864 7.754396 8.826672 8.883925 0.000000 4.676569 5.959631 7.170378 3.465152 8.560943 4.930520 3.943494 2.176667 6.204741 7.290639 6.331924 5.387828 4.105903 2.729872 9.440765 9.440609 3.440906 1.096379 2.178216 8.564760 8.337911 7.274944 6.806877 6.002381 4.818411 2.493542 9.704306 10.422527 9.073063 9.072794 10.422396 9.704115 4.346703 0.000000 5.388052 6.251945 7.659755 3.947734 8.785903 6.220798 3.449843 3.452070 5.899085 8.216733 7.614066 4.679033 5.894273 4.677533 9.737932 9.737709 2.174417 2.174010 1.095488 8.471244 9.312569 6.808257 8.349136 4.837206 6.826044 4.831377 10.261823 10.566956 9.307312 9.306918 10.566767 10.261574 2.507816 2.505281 0.000000 0.7761969 0.2760398 0.2132310 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9751 LenP2D= 32335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.83D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -732.348290969478 -732.459185305736 -0.110894336259 -732.641143710702 -0.181958404965 -732.636447699145 0.004696011557 -732.645437689655 -0.008989990511 -732.646788269249 -0.001350579594 -732.646918728118 -0.000130458869 -732.646929858371 -0.000011130252 -732.647124092566 -0.000194234195 -732.647124157518 -0.000000064952 -732.647124243413 -0.000000085895 -732.647124490068 -0.000000246655 -732.647124533182 -0.000000043115 -732.647124534467 -0.000000001284 -732.647124534652 -0.000000000185 -732.647124534655 -0.000000000003 -732.647124534642 0.000000000012 -732.647124535 17 7.300848853407e+02 -4.342542998710e+03 1.558842481347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.59622402e-01 -1.00684340e-01 4.75720626e-05 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 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 0.008672508 -0.003649018 0.000004724 -0.012575801 0.008267552 0.000004536 -0.018777388 -0.005149875 0.000003876 -0.008781786 0.003635967 -0.000014083 -0.019727365 -0.006824511 0.000000144 -0.013175712 0.002646392 -0.000015614 0.016183018 -0.003226043 0.000003088 0.012909324 -0.007651935 0.000023128 0.030610951 -0.039591597 -0.000007601 0.003118188 0.012991116 0.000008183 -0.009923981 0.007814192 0.000004264 -0.035635384 -0.009578152 0.000006636 0.038385451 0.012589486 0.000017493 -0.019758564 0.035824610 -0.000025832 -0.000548706 0.001003963 -0.004373813 -0.000519043 0.001083442 0.004350421 0.008718768 -0.009975392 0.000004539 0.013276698 0.001279447 0.000007354 0.008117917 -0.002953317 -0.000011021 0.009307334 -0.007721407 0.000001822 -0.006296149 -0.000966362 -0.000001719 -0.009496302 0.000862342 0.000002167 0.002167565 0.006212536 -0.000002216 0.003142855 -0.004763468 -0.000002307 -0.003250122 0.004878505 0.000004839 0.005671441 0.001399541 -0.000000436 -0.002022434 0.006606970 -0.000196358 -0.005222696 -0.004316523 0.000367188 0.003073132 -0.000287087 -0.005577397 0.003091755 -0.000288449 0.005599263 -0.005254171 -0.004343481 -0.000382078 -0.002008878 0.006566520 0.000198534 -0.001954476 -0.005957123 -0.000001946 0.002634152 0.005803198 -0.000001757 0.005847901 -0.002222039 0.000001979 0.039591597 0.010088910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -732.664757036471 -732.664774695349 -0.000017658878 -732.664772798154 0.000001897195 -732.664775210890 -0.000002412736 -732.664775262055 -0.000000051165 -732.664775264798 -0.000000002744 -732.664775265863 -0.000000001065 -732.664775266003 -0.000000000140 -732.664775266002 0.000000000001 -732.664775266 9 7.287409481888e+02 -4.294929190566e+03 1.535825301353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.17431 0.81364 0.74604 0.50446 0.91761 0.91844 0.77703 -0.04277 -0.02933 0.22274 1.17434 0.81375 0.74810 0.50243 0.91635 0.91185 0.77829 -0.18646 -0.15762 0.22238 1.17440 0.81378 0.75185 0.44962 0.90536 0.91273 0.75325 -0.28947 -0.09695 0.21322 1.17430 0.81364 0.74601 0.51861 0.91894 0.91898 0.77802 -0.04569 -0.02460 0.22049 1.17430 0.81407 0.71968 0.61499 0.85922 0.90986 0.85329 0.04841 0.19441 0.03232 1.17433 0.81380 0.75378 0.44808 0.92693 0.91489 0.77366 -0.09511 -0.40438 0.20540 1.17434 0.81380 0.75504 0.43923 0.92742 0.91614 0.76882 -0.08542 -0.41305 0.20600 1.17434 0.81381 0.75489 0.43809 0.92303 0.91798 0.76866 -0.25912 -0.21199 0.20763 1.17436 0.81395 0.74812 0.56700 0.94244 0.91664 0.75816 0.18825 0.10831 0.25198 1.17435 0.81396 0.74822 0.56823 0.93813 0.92242 0.76382 0.21364 0.05883 0.25141 1.17436 0.81394 0.74773 0.58566 0.91950 0.93991 0.75868 0.12442 0.21336 0.25655 1.17437 0.81395 0.74903 0.56855 0.92329 0.93345 0.75928 0.17368 0.16711 0.25441 1.17437 0.81396 0.74972 0.56658 0.92382 0.93395 0.75787 0.14158 0.17200 0.25305 1.17437 0.81397 0.74897 0.57563 0.94305 0.91288 0.76052 0.20963 0.09747 0.25320 1.17428 0.81432 0.72638 0.69231 0.89857 0.91880 0.88000 0.20986 0.21930 0.16428 1.17428 0.81432 0.72638 0.69231 0.89858 0.91880 0.87999 0.20987 0.21931 0.16426 1.17437 0.81400 0.75029 0.56414 0.91457 0.93844 0.76208 0.08916 0.21022 0.25655 1.17437 0.81400 0.75032 0.56647 0.92345 0.92909 0.76144 0.11932 0.17330 0.25622 1.17440 0.81413 0.75283 0.53508 0.93804 0.91877 0.75345 0.12720 -0.01663 0.24738 0.52218 0.27049 0.51772 0.25299 0.51836 0.26111 0.51629 0.24568 0.51592 0.25044 0.51609 0.24520 0.51572 0.24789 0.51180 0.27549 0.51116 0.27461 0.51059 0.25945 0.51059 0.25945 0.51116 0.27461 0.51179 0.27548 0.51620 0.24141 0.51605 0.24369 0.51638 0.25769 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 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 -0.002160 0.276589 0.412206 -0.018707 -0.220552 0.488622 0.497689 0.472666 -0.469201 -0.453016 -0.534108 -0.517118 -0.486902 -0.489686 -0.698090 -0.698085 -0.473815 -0.467987 -0.244641 0.207331 0.229293 0.220533 0.238037 0.233634 0.238710 0.236386 0.212715 0.214231 0.229953 0.229953 0.214231 0.212721 0.242388 0.240255 0.225927 0.00000 -2.68357926e-01 -7.94106804e-02 8.67163259e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6821 -0.2018 0.0000 0.7113 -96.3705 -97.9587 -118.8816 0.7457 0.0003 0.0004 8.0330 6.4449 -14.4780 0.7457 0.0003 0.0004 58.7936 13.0459 0.0014 19.6795 1.2532 0.0012 4.4194 1.0390 0.0010 -0.0002 -4713.0557 -1576.9913 -306.6442 -23.4501 -0.0161 -53.9991 0.0010 -0.0208 -0.0069 -1037.0189 -967.4431 -384.9357 0.0038 -0.0068 -2.2437 0 -732.6647753 9.588E-9 7.135E-5 5.9723759,4.791649,-10.764025,0.5544244,0.0001999,0.0003325 C01[X(C19H16)] -0.2683579 -0.0794107 0.0000087 @ -0.000171983 0.000110261 -0.000000059 -0.000007153 0.000117212 0.000000048 0.000231417 -0.000092844 -0.000000057 0.000201970 -0.000077536 -0.000000044 -0.000060135 -0.000019475 -0.000000035 0.000146051 -0.000204925 -0.000000170 0.000004420 0.000187827 -0.000000045 -0.000204744 -0.000057963 0.000000272 -0.000130520 -0.000027355 -0.000000039 -0.000242527 -0.000028592 0.000000047 0.000019656 0.000072718 0.000000062 0.000024092 -0.000088638 0.000000025 -0.000085160 0.000066872 0.000000162 0.000096604 0.000005959 -0.000000305 0.000108418 0.000049236 0.000129374 0.000108021 0.000048976 -0.000129170 -0.000116960 -0.000056331 0.000000054 0.000007727 0.000070532 0.000000089 0.000105657 -0.000000138 -0.000000100 -0.000013686 -0.000046266 0.000000010 0.000011869 0.000002098 0.000000006 0.000039311 -0.000010308 -0.000000006 -0.000025691 -0.000007926 0.000000002 0.000004863 0.000017445 -0.000000020 -0.000000037 -0.000012773 0.000000006 -0.000016316 -0.000005430 0.000000050 -0.000038245 0.000013021 -0.000041052 -0.000004873 -0.000006997 -0.000006756 0.000007949 -0.000010820 -0.000008413 0.000007953 -0.000010817 0.000008351 -0.000004658 -0.000006861 0.000006720 -0.000038263 0.000013133 0.000041025 0.000034946 0.000006042 0.000000013 0.000012531 -0.000015677 -0.000000031 -0.000012503 0.000006341 -0.000000013 228.2032999999999 AuxInfo=1/0/N:15,16,19,18,17,14,13,11,12,10,9,5,8,7,6,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35C3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s1;s4;s4;s2;s3;s6s10;s7s9;s6;s8s13;s5;s5;s7;s8;s17s18;s5;s10;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000157244 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C19H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2032999999999 0 1 AuxInfo=1/0/N:15,16,19,18,17,14,13,11,12,10,9,5,8,7,6,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35C3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s1;s4;s4;s2;s3;s6s10;s7s9;s6;s8s13;s5;s5;s7;s8;s17s18;s5;s10;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2823.inp" -scrdir="/scratch/" chk=000157244-Freq.chk nprocshared=8 mem=21GB #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 000157244 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 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 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 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 (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| 0.000280 0.000083 0.002595 0.000687 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.602380e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1297.6981514442 222 520 222 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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 0 228.2032999999999 AuxInfo=1/0/N:15,16,19,18,17,14,13,11,12,10,9,5,8,7,6,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35C3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s1;s4;s4;s2;s3;s6s10;s7s9;s6;s8s13;s5;s5;s7;s8;s17s18;s5;s10;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451200 0.000000 2.494541 1.435640 0.000000 1.440320 2.512072 3.816032 0.000000 3.928780 2.613569 1.533988 5.125207 0.000000 1.442540 2.509021 2.885868 2.485649 4.417807 0.000000 2.500269 2.907439 4.342890 1.442426 5.354550 3.809978 0.000000 2.504037 3.834168 4.998526 1.445248 6.412051 2.874043 2.491919 0.000000 2.479155 1.451955 2.539490 2.851207 3.071991 3.810366 2.466866 4.296363 0.000000 2.828812 2.453327 1.418935 4.269049 2.534745 2.452699 5.158650 5.144383 3.809683 0.000000 2.462839 2.856498 2.473761 3.775010 3.850977 1.419015 4.963025 4.293003 4.307000 1.404863 0.000000 2.853205 2.479947 3.802688 2.478064 4.454720 4.295695 1.444636 3.800645 1.382732 4.932593 5.138924 0.000000 2.495389 3.826144 4.332361 2.855498 5.864323 1.446568 4.297717 2.460664 4.973854 3.785757 2.503239 5.156255 0.000000 2.873722 4.324848 5.177104 2.490713 6.693670 2.464891 3.807649 1.446770 5.163550 4.917590 3.764548 4.968668 1.382175 0.000000 4.860264 3.674208 2.551371 6.081173 1.553841 5.166739 6.359245 7.302785 4.152220 3.107672 4.417918 5.483939 6.565707 7.479758 0.000000 4.860151 3.674072 2.551352 6.081011 1.553842 5.166706 6.359028 7.302645 4.151998 3.107767 4.417973 5.483694 6.565674 7.479674 2.559586 0.000000 3.793421 4.328432 5.763778 2.475086 6.747879 4.960643 1.421048 2.852108 3.770614 6.541223 6.225478 2.507879 5.136086 4.298762 7.732899 7.732666 0.000000 3.794427 4.986237 6.263311 2.474180 7.599328 4.295642 2.847117 1.421697 5.134334 6.529582 5.714527 4.291465 3.764596 2.506173 8.512003 8.511833 2.447912 0.000000 4.292564 5.183186 6.580689 2.852246 7.741655 5.152763 2.459701 2.462998 4.926555 7.121256 6.535878 3.794022 4.923661 3.795737 8.697552 8.697341 1.410678 1.410782 0.000000 4.133642 2.689617 2.164999 5.101943 1.104257 4.932410 5.026528 6.490876 2.577413 3.442980 4.635491 3.903618 6.356661 7.000098 2.150981 2.150989 6.347786 7.540144 7.479499 0.000000 3.924772 3.444802 2.171251 5.364952 2.701266 3.436758 6.231422 6.209589 4.702863 1.096008 2.158738 5.913013 4.659719 5.881562 2.934725 2.934938 7.623612 7.605662 8.217106 3.769723 0.000000 3.474124 2.204335 2.783506 3.944798 2.719805 4.703857 3.447921 5.389861 1.093710 4.188810 4.965329 2.135067 5.958786 6.234579 3.756686 3.756442 4.641232 6.195969 5.888921 1.893295 4.904366 0.000000 3.457016 3.952888 3.461169 4.657875 4.708301 2.176181 5.936292 4.928501 5.403421 2.173586 1.096443 6.208918 2.729423 4.106099 5.106389 5.106492 7.132400 6.333019 7.298129 5.588387 2.484687 6.046893 0.000000 3.949824 3.472510 4.690656 3.465969 5.093071 5.392282 2.189855 4.676949 2.153445 5.914461 6.211309 1.096645 6.222615 5.940512 6.080101 6.079828 2.731860 4.922069 4.136489 4.350353 6.846370 2.457844 7.288839 0.000000 3.477560 4.695650 4.953519 3.951805 6.449467 2.190036 5.394117 3.459731 5.944044 4.122171 2.722797 6.221743 1.096496 2.156982 7.036286 7.036297 6.208751 4.659825 5.905748 7.072516 4.807125 6.880110 2.488553 7.297190 0.000000 3.970054 5.421220 6.248998 3.476832 7.772403 3.463376 4.680869 2.192878 6.228792 5.898583 4.658532 5.938662 2.158178 1.096430 8.526648 8.526571 4.925790 2.729561 4.135049 8.095812 6.810603 7.307677 4.816959 6.858237 2.498179 0.000000 5.129765 4.148992 2.847484 6.461492 2.209774 5.125099 6.952932 7.554534 4.911784 2.864713 4.130005 6.241104 6.457672 7.519358 1.105610 2.834255 8.350015 8.848197 9.194686 3.086684 2.352936 4.674172 4.608492 6.944532 6.761671 8.516642 0.000000 5.852397 4.573670 3.510286 7.019360 2.199585 6.236248 7.156850 8.295648 4.819550 4.134265 5.482643 6.136656 7.648785 8.539882 1.106035 2.796002 8.500002 9.462062 9.550865 2.476146 3.851338 4.205176 6.147423 6.587872 8.127145 9.597484 1.786213 0.000000 4.703498 3.606750 2.793205 5.804283 2.207510 5.097099 6.027594 7.002978 3.984663 3.416771 4.535307 5.195197 6.431878 7.244878 1.104802 3.527386 7.343080 8.148554 8.295107 2.516344 3.462718 3.669977 5.266151 5.767611 6.956461 8.275250 1.785769 1.792554 0.000000 4.703309 3.606520 2.793184 5.804001 2.207512 5.097058 6.027203 7.002739 3.984264 3.416937 4.535419 5.194751 6.431837 7.244744 3.527385 1.104802 7.342661 8.148258 8.294732 2.516347 3.463044 3.669540 5.266343 5.767111 6.956500 8.275129 3.854188 3.808995 4.384249 0.000000 5.852311 4.573571 3.510276 7.019231 2.199591 6.236222 7.156673 8.295535 4.819376 4.134332 5.482684 6.136456 7.648758 8.539814 2.795996 1.106035 8.499807 9.461921 9.550688 2.476170 3.851488 4.204977 6.147501 6.587641 8.127153 9.597420 3.169482 2.576314 3.808998 1.792555 0.000000 5.129623 4.148840 2.847441 6.461303 2.209766 5.125032 6.952698 7.554362 4.911568 2.864792 4.130035 6.240858 6.457603 7.519238 2.834260 1.105609 8.349763 8.847995 9.194449 3.086685 2.353189 4.673953 4.608582 6.944264 6.761650 8.516528 2.660838 3.169514 3.854183 1.785769 1.786217 0.000000 4.673817 4.962061 6.381631 3.465382 7.181488 5.935073 2.177089 3.948380 4.113781 7.307530 7.134810 2.736460 6.206649 5.395027 8.162491 8.162233 1.096273 3.441614 2.179279 6.627909 8.365294 4.795027 8.088513 2.501482 7.286681 6.005656 8.884196 8.826890 7.754863 7.754396 8.826671 8.883925 0.000000 4.676569 5.959631 7.170377 3.465151 8.560942 4.930520 3.943494 2.176667 6.204741 7.290639 6.331924 5.387828 4.105903 2.729872 9.440765 9.440609 3.440906 1.096379 2.178216 8.564759 8.337911 7.274944 6.806877 6.002380 4.818411 2.493543 9.704306 10.422527 9.073063 9.072794 10.422396 9.704115 4.346703 0.000000 5.388052 6.251945 7.659755 3.947733 8.785902 6.220798 3.449843 3.452070 5.899086 8.216733 7.614066 4.679033 5.894273 4.677534 9.737932 9.737709 2.174417 2.174011 1.095488 8.471244 9.312569 6.808257 8.349136 4.837206 6.826044 4.831377 10.261823 10.566955 9.307312 9.306918 10.566766 10.261574 2.507816 2.505281 0.000000 C19H16 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 0 228.2032999999999 AuxInfo=1/0/N:15,16,19,18,17,14,13,11,12,10,9,5,8,7,6,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35C3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s1;s4;s4;s2;s3;s6s10;s7s9;s6;s8s13;s5;s5;s7;s8;s17s18;s5;s10;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7761969 0.2760398 0.2132310 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= 10731 NPrTT= 55062 LenC2= 9751 LenP2D= 32335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.83D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -732.393543489615 -732.494585714461 -0.101042224846 -732.659021941891 -0.164436227430 -732.657420281451 0.001601660440 -732.663877941698 -0.006457660247 -732.664552700342 -0.000674758644 -732.664557300655 -0.000004600313 -732.664570346263 -0.000013045609 -732.664769572107 -0.000199225844 -732.664769758701 -0.000000186594 -732.664769642462 0.000000116239 -732.664769998627 -0.000000356165 -732.664770025426 -0.000000026799 -732.664770025893 -0.000000000467 -732.664770026017 -0.000000000123 -732.664770026058 -0.000000000041 -732.664770026045 0.000000000013 -732.664770026 17 7.287410720468e+02 -4.294929527080e+03 1.535825533562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082501. IVT= 169948 IEndB= 169948 NGot= 2818572288 MDV= 2512034460 LenX= 2512034460 LenY= 2511984735 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922911. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 1.45D+03 3.18D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 3.65D+02 2.79D+00. 105 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 2.91D+00 1.64D-01. 105 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 9.22D-04 2.98D-03. 70 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.12D-07 2.55D-05. 16 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.49D-11 3.06D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 7.06D-15 8.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 508 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.752 -18.922 231.143 0.003 0.002 96.923 793.809 -95.789 541.855 0.007 0.006 148.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2192.800S 2017-08-31T04:28:03.000+02:00 -9.91681 -9.91554 -9.91533 -9.91500 -9.91473 -9.91353 -9.91323 -9.90985 -9.90612 -9.90582 -9.90577 -9.90541 -9.90512 -9.90449 -9.90443 -9.90407 -9.90162 -9.88441 -9.88440 -0.80973 -0.77428 -0.75382 -0.73343 -0.71061 -0.68593 -0.67440 -0.65821 -0.63669 -0.61414 -0.57019 -0.56660 -0.56335 -0.55028 -0.51731 -0.48549 -0.46616 -0.45694 -0.45364 -0.43509 -0.42060 -0.39813 -0.39138 -0.38761 -0.37573 -0.37378 -0.37235 -0.35826 -0.35798 -0.35167 -0.34825 -0.33890 -0.32821 -0.32549 -0.31772 -0.30439 -0.30427 -0.29660 -0.29086 -0.27992 -0.27068 -0.26045 -0.24256 -0.22757 -0.20832 -0.17628 -0.08184 -0.05279 -0.03829 -0.01502 0.01420 0.05891 0.08598 0.08931 0.09431 0.10614 0.10778 0.11432 0.11529 0.11956 0.12968 0.13296 0.14076 0.14134 0.15678 0.16127 0.16806 0.16959 0.17100 0.18573 0.18682 0.19168 0.20146 0.21093 0.21523 0.21808 0.21838 0.22731 0.22996 0.24843 0.25379 0.25685 0.26167 0.26577 0.27093 0.27236 0.28288 0.29061 0.29207 0.31141 0.32425 0.32506 0.32703 0.32865 0.33293 0.34122 0.34335 0.34879 0.34883 0.35591 0.36291 0.36504 0.36850 0.37466 0.37871 0.38454 0.38879 0.38890 0.39957 0.40176 0.40323 0.41373 0.42055 0.43242 0.43284 0.43498 0.44534 0.45093 0.45381 0.47350 0.47559 0.50242 0.50315 0.50970 0.51874 0.53740 0.53980 0.55603 0.56715 0.57537 0.59738 0.60851 0.61564 0.62929 0.63264 0.64894 0.66416 0.66484 0.67245 0.70027 0.70415 0.71536 0.73287 0.75976 0.79197 0.82269 0.85107 0.87153 0.88487 0.92756 0.94231 0.94910 0.95395 0.96735 0.97084 0.97753 0.99685 1.00604 1.00974 1.01659 1.03870 1.05944 1.07535 1.10444 1.11138 1.12608 1.12840 1.13405 1.16171 1.18834 1.20894 1.21416 1.22405 1.23251 1.24214 1.25952 1.27961 1.29518 1.29911 1.39369 1.41897 1.44360 1.46116 1.49979 22.26303 22.48700 22.51958 22.52443 22.56802 22.60621 22.61405 22.62409 22.62906 22.65726 22.68679 22.69660 22.70707 22.74812 22.76720 22.78091 22.78708 22.79693 22.82930 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 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 -0.001965 0.276653 0.412099 -0.018569 -0.220574 0.488506 0.497620 0.472654 -0.469257 -0.453022 -0.534104 -0.517125 -0.486907 -0.489686 -0.698051 -0.698046 -0.473829 -0.468020 -0.244634 0.207330 0.229296 0.220539 0.238037 0.233631 0.238707 0.236386 0.212708 0.214224 0.229942 0.229941 0.214223 0.212715 0.242388 0.240262 0.225924 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 C C C C C C C C C C C C C C C C C C C -0.001965 0.276653 0.412099 -0.018569 -0.013244 0.488506 0.497620 0.472654 -0.248718 -0.223726 -0.296067 -0.283494 -0.248199 -0.253300 -0.041177 -0.041166 -0.231441 -0.227758 -0.018710 0.00000 -2.69862908e-01 -7.36959725e-02 8.75370137e-06 3.39752358e+02 -1.89217562e+01 2.31142803e+02 2.51590816e-03 1.67936940e-03 9.69234768e+01 -13.0707 -12.4787 -5.5884 -0.0009 -0.0004 0.0002 18.4319 55.1458 100.2212 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3504 55.0099 100.2156 163.7684 166.9947 210.0297 215.1059 234.7662 237.8055 251.2615 265.3010 358.6986 363.4048 395.3938 420.0196 439.9060 472.8624 489.8860 504.3027 507.9442 517.1093 551.4341 551.9158 599.6489 636.3970 674.9738 688.3706 697.7006 741.3819 752.0289 767.7730 807.6581 814.4477 831.3959 843.3015 859.2833 875.0712 897.6398 912.7370 916.6555 952.7050 963.5777 968.7560 974.1300 983.6378 989.5810 1038.5464 1053.3773 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