Gaussian 09 GINC-KIMIK2106 CBGUSER 000002093 EM64L-G09RevD.01 10-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:20,18,13,10,7,8,19,15,3,16,14,5,11,9,2,17,12,6,4,1/E:(5,6)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:50CCCC3CC3CCC3CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s1;s4;s6;s9;s11;s12;s12;s14;s15;s16;s17;s17;s19;s2;s2;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s13;s13;s13;s14;s15;s16;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21709.inp" -scrdir="/scratch/" chk=000002093.chk nprocshared=8 mem=21GB #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 000002093 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 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 20 2 4 7 8 3 21 22 5 23 24 6 9 6 25 26 10 27 28 29 30 31 32 11 33 34 35 36 12 37 13 14 38 39 40 15 41 16 42 17 43 18 19 44 45 46 20 47 48 49 50 1.5534 1.547 1.5483 1.546 1.5181 1.0974 1.0991 1.5212 1.0961 1.0961 1.3568 1.4536 1.5155 1.0969 1.0977 1.5114 1.0959 1.0964 1.0963 1.0955 1.0955 1.0963 1.3425 1.0848 1.0944 1.0928 1.0967 1.4629 1.0866 1.5102 1.3501 1.0965 1.089 1.0968 1.4495 1.0908 1.3436 1.0816 1.4655 1.09 1.5064 1.3493 1.0916 1.0958 1.0957 1.4959 1.0903 1.0949 1.0946 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 2 4 4 7 1 1 1 3 3 21 2 2 2 5 5 23 1 1 6 3 3 3 6 6 25 4 4 5 1 1 1 27 27 28 1 1 1 30 30 31 4 4 11 6 6 6 34 34 35 9 9 12 11 11 13 12 12 12 38 38 39 12 12 15 14 14 16 15 15 17 16 16 18 17 17 17 44 44 45 17 17 20 19 19 19 48 48 49 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 4 7 8 7 8 8 3 21 22 21 22 22 5 23 24 23 24 24 6 9 9 6 25 26 25 26 26 5 10 10 27 28 29 28 29 29 30 31 32 31 32 32 11 33 33 34 35 36 35 36 36 12 37 37 13 14 14 38 39 40 39 40 40 15 41 41 16 42 42 17 43 43 18 19 19 44 45 46 45 46 46 20 47 47 48 49 50 49 50 50 111.5769 105.9793 108.9785 112.0957 109.5497 108.5345 112.2414 110.4919 109.9731 109.4005 108.4112 106.1164 110.0331 110.4949 110.0249 110.1223 109.5557 106.5486 122.2358 115.5982 122.1565 114.6375 107.5157 109.3183 110.159 108.0838 106.8562 122.507 125.7593 111.7337 111.9892 111.0197 111.2049 106.9769 107.6671 107.767 111.9705 111.8171 111.0426 107.3652 106.7457 107.6361 123.1431 116.1248 120.7101 110.7311 113.5294 110.4175 110.6228 106.8847 104.2732 126.2915 120.3575 113.1556 117.6818 123.6 118.7013 109.8863 116.669 109.9725 106.2575 108.1952 105.4761 128.8978 117.1792 113.9215 124.4005 117.7038 117.8813 126.6507 117.777 115.569 117.4989 118.4791 124.0214 113.6646 110.5541 110.5733 106.6064 106.424 108.7902 128.698 118.4816 112.8199 109.4401 109.5475 114.2929 107.9763 107.5509 107.8359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 4 4 4 7 7 7 8 8 8 2 2 7 7 8 8 2 2 2 4 4 4 8 8 8 2 2 2 4 4 4 7 7 7 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 9 9 1 1 6 6 3 3 25 25 26 26 4 4 4 5 5 5 4 4 33 33 9 9 37 37 11 11 11 14 14 14 11 11 13 13 12 12 41 41 14 14 42 42 15 15 43 43 16 16 16 19 19 19 16 16 18 18 17 17 17 47 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 3 21 22 3 21 22 3 21 22 6 9 6 9 6 9 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 5 10 5 10 11 33 11 33 4 10 4 10 4 10 34 35 36 34 35 36 12 37 12 37 13 14 13 14 38 39 40 38 39 40 15 41 15 41 16 42 16 42 17 43 17 43 18 19 18 19 44 45 46 44 45 46 20 47 20 47 48 49 50 48 49 50 -44.4052 -166.8129 76.3708 -166.6813 70.9109 -45.9054 76.6944 -45.7134 -162.5297 12.9192 -168.1833 131.6076 -49.4949 -107.8473 71.0503 -172.8626 -53.3571 66.6246 65.1925 -175.302 -55.3203 -55.9396 63.5659 -176.4523 170.0566 -69.4019 50.8413 -67.6132 52.9284 173.1716 55.0741 175.6157 -64.1411 60.4109 -61.4066 -178.7855 -176.5647 61.6178 -55.7611 -61.2619 176.9206 59.5417 -43.9669 -166.8086 77.5431 78.072 -44.7697 -160.4181 -165.0521 72.1062 -43.5422 2.6188 -177.4725 -176.2067 3.7019 141.0973 -40.5992 -40.0042 138.2993 13.2887 -166.6314 134.694 -45.2262 -108.894 71.1858 91.2933 -33.845 -150.5254 -88.7896 146.0721 29.3916 179.7954 -5.6462 1.567 176.1255 -1.5138 -179.9937 -176.4079 5.1122 62.6164 -176.3973 -56.3808 -118.8271 2.1592 122.1758 -179.9969 -0.4731 1.5377 -178.9385 179.9946 1.4118 0.458 -178.1248 -178.3003 1.0068 0.2802 179.5873 -0.2541 179.9988 -179.5745 0.6783 -179.1788 60.9818 -59.5606 0.553 -119.2863 120.1713 -179.6654 0.0739 0.6052 -179.6555 122.6179 -119.1782 1.9436 -57.1336 61.0704 -177.8078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 300 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 50 50 50 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= 16290 NPrTT= 80710 LenC2= 12997 LenP2D= 40088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.59D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00231 0.00256 0.00527 0.00618 0.00676 0.00708 0.00786 0.00999 0.01196 0.01222 0.01274 0.01428 0.01437 0.01442 0.01610 0.01666 0.01912 0.02044 0.02096 0.02104 0.02141 0.02529 0.02712 0.02760 0.02824 0.02967 0.03033 0.03268 0.04280 0.04721 0.04900 0.05148 0.05268 0.05334 0.05375 0.05481 0.05546 0.05862 0.06813 0.06906 0.06948 0.06969 0.06995 0.07188 0.07209 0.07218 0.07338 0.07880 0.07911 0.08373 0.09604 0.09923 0.12154 0.14360 0.14468 0.15790 0.15843 0.15982 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16040 0.16092 0.16139 0.16282 0.16460 0.18900 0.21582 0.21955 0.22000 0.22020 0.22116 0.22735 0.22936 0.24412 0.24978 0.25016 0.25106 0.26678 0.27367 0.27800 0.28006 0.28216 0.29336 0.29845 0.30428 0.31255 0.31584 0.31952 0.32760 0.33790 0.33862 0.33938 0.33965 0.33996 0.34041 0.34051 0.34093 0.34100 0.34106 0.34122 0.34132 0.34143 0.34156 0.34178 0.34206 0.34249 0.34262 0.34321 0.34362 0.34482 0.34636 0.34726 0.34765 0.34800 0.34993 0.35074 0.35367 0.35515 0.36139 0.36167 0.36730 0.37121 0.38915 0.41935 0.54360 0.55203 0.56284 0.57023 0.62411 RFO step: Lambda=-4.30963863D-07. 1 2 3 0.00190439 0.00000308 0.00000000 0.00000290 0.00000050 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.94213 2.94646 2.94167 2.94709 2.90420 2.09437 2.09698 2.90963 2.09198 2.09179 2.61494 2.78873 2.88539 2.09552 2.10391 2.87399 2.08733 2.09220 2.08901 2.08855 2.08721 2.09182 2.60680 2.07859 2.09692 2.08397 2.09147 2.76071 2.07531 2.87048 2.62943 2.09264 2.08002 2.09181 2.73091 2.08276 2.61264 2.07330 2.76802 2.08195 2.87243 2.60619 2.08074 2.09141 2.09156 2.84955 2.08242 2.09498 2.09527 2.08329 1.93940 1.87130 1.91222 1.92636 1.91422 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0.00163 0.00002 0.00129 -0.00016 0.00044 -0.00139 -0.00078 -0.00479 -0.00473 -0.00487 -0.00542 -0.00536 -0.00550 0.00033 0.00033 0.00096 0.00096 -0.00019 -0.00064 -0.00019 -0.00065 0.00007 0.00028 0.00053 0.00074 -0.00014 -0.00013 -0.00035 -0.00034 -0.00179 -0.00169 -0.00174 -0.00180 -0.00171 -0.00175 0.00033 -0.00002 0.00034 -0.00001 -0.00411 -0.00406 -0.00404 -0.00377 -0.00372 -0.00370 2.94207 2.94636 2.94164 2.94745 2.90420 2.09441 2.09704 2.90988 2.09213 2.09192 2.61494 2.78925 2.88560 2.09541 2.10403 2.87402 2.08741 2.09236 2.08904 2.08864 2.08734 2.09193 2.60689 2.07858 2.09688 2.08408 2.09161 2.76087 2.07540 2.87063 2.62933 2.09261 2.08020 2.09193 2.73106 2.08291 2.61271 2.07343 2.76819 2.08203 2.87248 2.60616 2.08089 2.09144 2.09163 2.84981 2.08251 2.09509 2.09528 2.08339 1.93957 1.87166 1.91173 1.92647 1.91380 1.89981 1.96822 1.89618 1.89949 1.93474 1.89745 1.86464 1.91032 1.92140 1.92965 1.91423 1.92343 1.86442 2.12888 1.99144 2.16166 1.99002 1.92256 1.91106 1.89953 1.89579 1.83859 2.14097 2.16289 1.97923 1.96007 1.91792 1.93398 1.88211 1.87878 1.88871 1.94977 1.94335 1.92358 1.87620 1.87758 1.89086 2.24089 2.00513 2.03580 1.95188 1.96061 1.92327 1.87282 1.85767 1.89348 2.19511 2.07393 2.01362 2.07159 2.06425 2.14733 1.93407 1.96390 1.93659 1.87771 1.86705 1.88055 2.23398 2.03558 2.01362 2.14930 2.06312 2.07076 2.20579 2.05557 2.02182 2.06136 2.06525 2.15657 1.96261 1.93387 1.93427 1.87996 1.87983 1.86961 2.24572 2.03573 2.00173 1.93290 1.93298 1.97718 1.85507 1.88046 1.88003 -0.80160 -2.95362 1.30537 -2.90850 1.22267 -0.80153 1.31568 -0.83634 -2.86054 0.28314 -2.90924 2.35741 -0.83497 -1.83292 1.25788 -3.03992 -0.94498 1.14145 1.12808 -3.06016 -0.97372 -0.97318 1.12177 -3.07498 -3.13108 -1.03309 1.06576 -0.99832 1.09967 -3.08466 1.11074 -3.07446 -0.97561 1.07146 -1.03383 -3.08975 -3.08129 1.09660 -0.95932 -1.03667 3.14122 1.08529 -0.79261 -2.93392 1.33514 1.31705 -0.82427 -2.83839 -2.91832 1.22355 -0.79057 -0.03947 3.08594 -3.12523 0.00018 2.53102 -0.55209 -0.66245 2.53762 0.30179 -2.82516 2.45564 -0.67132 -1.83435 1.32188 1.68475 -0.42244 -2.53589 -1.47169 2.70430 0.59086 3.13902 -0.03907 -0.06192 3.04317 -0.02103 3.12699 -3.12723 0.02079 1.03127 3.13439 -1.04025 -2.11707 -0.01396 2.09459 3.13010 -0.00753 -0.00476 3.14079 -3.13882 -0.00096 -0.00114 3.13672 3.13762 -0.00342 -0.00023 -3.14126 -0.00160 3.14028 3.13944 -0.00186 3.13285 1.02786 -1.04523 -0.00905 -2.11404 2.09606 3.14057 -0.00069 -0.00072 3.14121 2.12014 -2.10947 0.00509 -1.02178 1.03179 -3.13684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000025 0.009782 0.001904 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.257861e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 20 2 4 7 8 3 21 22 5 23 24 6 9 6 25 26 10 27 28 29 30 31 32 11 33 34 35 36 12 37 13 14 38 39 40 15 41 16 42 17 43 18 19 44 45 46 20 47 48 49 50 1.5569 1.5592 1.5567 1.5595 1.5368 1.1083 1.1097 1.5397 1.107 1.1069 1.3838 1.4757 1.5269 1.1089 1.1133 1.5208 1.1046 1.1071 1.1055 1.1052 1.1045 1.1069 1.3795 1.0999 1.1096 1.1028 1.1068 1.4609 1.0982 1.519 1.3914 1.1074 1.1007 1.1069 1.4451 1.1021 1.3825 1.0971 1.4648 1.1017 1.52 1.3791 1.1011 1.1067 1.1068 1.5079 1.102 1.1086 1.1088 1.1024 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 2 4 4 7 1 1 1 3 3 21 2 2 2 5 5 23 1 1 6 3 3 3 6 6 25 4 4 5 1 1 1 27 27 28 1 1 1 30 30 31 4 4 11 6 6 6 34 34 35 9 9 12 11 11 13 12 12 12 38 38 39 12 12 15 14 14 16 15 15 17 16 16 18 17 17 17 44 44 45 17 17 20 19 19 19 48 48 49 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 4 7 8 7 8 8 3 21 22 21 22 22 5 23 24 23 24 24 6 9 9 6 25 26 25 26 26 5 10 10 27 28 29 28 29 29 30 31 32 31 32 32 11 33 33 34 35 36 35 36 36 12 37 37 13 14 14 38 39 40 39 40 40 15 41 41 16 42 42 17 43 43 18 19 19 44 45 46 45 46 46 20 47 47 48 49 50 49 50 50 111.1195 107.2174 109.5624 110.3725 109.6766 108.8341 112.7989 108.656 108.8124 110.8442 108.7105 106.8264 109.4739 110.0889 110.5452 109.6737 110.2171 106.8081 121.9695 114.1254 123.8402 114.0395 110.14 109.521 108.8205 108.623 105.3216 122.6909 123.9237 113.3799 112.2989 109.8875 110.8111 107.8395 107.6472 108.2147 111.7047 111.3568 110.2146 107.4852 107.5881 108.337 128.3956 114.8868 116.6405 111.8301 112.3484 110.1986 107.31 106.4283 108.4772 125.7682 118.8288 115.3708 118.6926 118.277 123.0294 110.8067 112.5411 110.9702 107.5762 106.9682 107.7377 127.9997 116.6173 115.3827 123.159 118.2065 118.6342 126.3858 117.7619 115.8523 118.1058 118.3334 123.5609 112.4546 110.8009 110.8242 107.7162 107.7022 107.1205 128.6723 116.6281 114.6996 110.7525 110.7564 113.2897 106.2802 107.7398 107.7113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 4 4 4 7 7 7 8 8 8 2 2 7 7 8 8 2 2 2 4 4 4 8 8 8 2 2 2 4 4 4 7 7 7 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 9 9 1 1 6 6 3 3 25 25 26 26 4 4 4 5 5 5 4 4 33 33 9 9 37 37 11 11 11 14 14 14 11 11 13 13 12 12 41 41 14 14 42 42 15 15 43 43 16 16 16 19 19 19 16 16 18 18 17 17 17 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 3 21 22 3 21 22 3 21 22 6 9 6 9 6 9 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 5 10 5 10 11 33 11 33 4 10 4 10 4 10 34 35 36 34 35 36 12 37 12 37 13 14 13 14 38 39 40 38 39 40 15 41 15 41 16 42 16 42 17 43 17 43 18 19 18 19 44 45 46 44 45 46 20 47 20 47 48 49 50 48 49 -45.9218 -169.2413 74.7958 -166.6118 70.0687 -45.8942 75.4321 -47.8874 -163.8502 16.2054 -166.6199 135.0164 -47.8089 -105.0817 72.0931 -174.0835 -54.0525 65.4919 64.7543 -175.2148 -55.6704 -55.6543 64.3766 -176.0789 -179.387 -59.1965 61.0656 -57.1672 63.0232 -176.7147 63.6698 -176.1398 -55.8777 61.3325 -59.3012 -177.0685 -176.5715 62.7948 -54.9725 -59.4434 179.9229 62.1555 -45.2916 -167.964 76.6553 75.5944 -47.0781 -162.4587 -167.088 70.2396 -45.1411 -2.1842 176.9096 -179.0796 0.0142 144.973 -31.6957 -37.9127 145.4187 17.1631 -162.0177 140.5534 -38.6274 -105.277 75.5422 96.3939 -24.3527 -145.4418 -84.437 154.8164 33.7273 179.8318 -2.332 -3.5492 174.2869 -1.1959 179.138 -179.0979 1.236 59.3618 179.8579 -59.3227 -120.9889 -0.4928 120.3266 179.3228 -0.4506 -0.3278 179.8987 -179.8303 -0.0178 -0.0545 179.758 179.7681 -0.212 -0.0435 -180.0237 -0.0837 179.9322 179.8968 -0.0873 179.6015 58.9893 -59.7878 -0.4153 -121.0275 120.1954 179.9226 -0.0383 -0.0606 179.9785 121.7107 -120.6309 0.5229 -58.3278 59.3307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:20,18,13,10,7,8,19,15,3,16,14,5,11,9,2,17,12,6,4,1/E:(5,6)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:50CCCC3CC3CCC3CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s1;s4;s6;s9;s11;s12;s12;s14;s15;s16;s17;s17;s19;s2;s2;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s13;s13;s13;s14;s15;s16;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.553380 0.000000 2.550083 1.518126 0.000000 1.547027 2.563937 2.903303 0.000000 2.997130 2.490196 1.521227 2.519444 0.000000 2.544257 2.872096 2.555995 1.356756 1.515521 0.000000 1.548291 2.476770 3.845096 2.567580 4.265529 3.701599 0.000000 1.546011 2.522927 3.176056 2.526677 3.891108 3.498240 2.511799 0.000000 2.539573 3.880016 4.341589 1.453600 3.867664 2.460298 2.989507 3.138412 0.000000 3.977283 4.361028 3.873137 2.553796 2.505508 1.511420 4.986534 4.834931 3.014704 0.000000 3.715880 4.905299 5.288995 2.459498 4.505763 3.011850 3.938851 4.475385 1.342504 2.958321 0.000000 4.965236 6.270047 6.715744 3.841934 5.949981 4.443476 4.965741 5.522579 2.503437 4.193296 1.462879 0.000000 5.267676 6.741821 7.291232 4.423261 6.764822 5.280959 5.182793 5.443337 2.970237 5.262584 2.544281 1.510199 0.000000 6.141184 7.338322 7.723905 4.937533 6.792598 5.320112 6.082717 6.819914 3.727837 4.770234 2.479641 1.350077 2.462059 0.000000 7.458708 8.719160 9.141720 6.317577 8.229226 6.747330 7.297691 8.026997 5.026051 6.153889 3.863900 2.526101 2.992144 1.449451 0.000000 8.594413 9.768125 10.140142 7.398309 9.119134 7.685955 8.419229 9.261670 6.194745 6.931122 4.946129 3.742152 4.335594 2.471171 1.343592 0.000000 9.941370 11.163025 11.567751 8.788679 10.568687 9.122833 9.699807 10.533580 7.529632 8.366829 6.329250 5.034846 5.350078 3.853440 2.510719 1.465503 0.000000 10.228593 11.569226 12.052978 9.187554 11.182644 9.688521 9.930341 10.635999 7.820390 9.071823 6.768816 5.345777 5.229083 4.422414 2.974325 2.540780 1.506389 0.000000 10.993636 12.133820 12.489260 9.793952 11.404855 10.011722 10.758161 11.678077 8.612654 9.146232 7.351765 6.158591 6.625291 4.886003 3.687665 2.419495 1.349263 2.522720 0.000000 12.437971 13.602747 13.976035 11.260414 12.897862 11.499456 12.160535 13.083571 10.049501 10.626980 8.809745 7.571350 7.906802 6.333651 5.060487 3.863946 2.565513 3.128403 1.495860 0.000000 2.193378 1.097430 2.148457 3.505509 3.441744 3.926735 2.803389 2.655301 4.713179 5.425707 5.825923 7.126740 7.445565 8.250373 9.594090 10.684668 12.051798 12.380823 13.059499 14.514182 0.000000 2.188038 1.099141 2.137016 2.945353 2.718780 3.123511 2.586321 3.463872 4.199003 4.483893 5.005661 6.376682 7.015270 7.316846 8.708537 9.667674 11.074547 11.578483 11.971640 13.441241 1.755602 0.000000 2.812087 2.161325 1.096088 3.191293 2.159350 2.961788 4.255798 2.872565 4.508518 4.210065 5.579674 6.935806 7.338814 8.026143 9.401956 10.463989 11.861578 12.251708 12.839910 14.312934 2.500381 3.055861 0.000000 3.499439 2.155401 1.096099 3.943251 2.152164 3.473292 4.621021 4.110718 5.393635 4.654663 6.280609 7.725764 8.355922 8.680811 10.113540 11.064643 12.506604 13.047270 13.381904 14.874412 2.455810 2.465693 1.757055 0.000000 3.892917 3.414223 2.126403 3.302251 1.096855 2.155376 5.267114 4.516523 4.525851 2.648243 5.105711 6.489548 7.293177 7.283654 8.690900 9.544513 10.981771 11.614376 11.787966 13.271146 4.246296 3.750438 2.364460 2.533298 0.000000 3.587255 2.872466 2.150303 3.139315 1.097668 2.129420 4.585281 4.722281 4.428457 2.819871 4.857262 6.301561 7.277389 6.998399 8.445373 9.227187 10.691551 11.419581 11.436597 12.931377 3.817189 2.667140 3.042234 2.378411 1.762443 0.000000 2.206534 3.459536 4.718478 2.884328 5.013944 4.181772 1.095882 2.741454 2.757235 5.305080 3.648984 4.408094 4.383912 5.571032 6.663519 7.843679 9.047573 9.149044 10.169613 11.530099 3.768378 3.654449 4.990260 5.584549 5.954880 5.414677 0.000000 2.194762 2.658236 4.146269 3.520513 4.877696 4.572976 1.096369 2.789229 4.038754 5.945813 5.029302 6.011559 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3.516507 4.669283 4.471366 2.740172 1.106945 4.124750 5.847717 5.488908 6.397154 6.126774 7.737956 8.904666 10.181799 11.436151 11.514342 12.616770 14.024419 2.460039 3.714522 3.328951 4.394157 5.367699 5.423141 3.035029 2.554351 3.783083 1.784988 1.792913 0.000000 2.690671 4.214901 4.867075 2.180333 4.690770 3.397766 2.890892 2.819863 1.099940 4.035920 2.115060 2.734875 2.603793 4.106297 5.240352 6.529490 7.777849 7.912361 8.965098 10.369262 4.832026 4.651523 4.852505 5.948958 5.360972 5.342268 2.319263 3.819214 3.407009 2.171645 3.410611 3.689136 0.000000 4.564368 4.856102 4.480053 3.156566 3.032137 2.190747 5.355373 5.605516 3.545500 1.109643 3.286794 4.518492 5.769183 4.829178 6.200602 6.805181 8.249330 9.136594 8.906434 10.396832 5.962123 4.735731 4.972856 5.175254 3.219839 2.991465 5.676642 6.341192 5.020994 5.817358 5.544824 6.589354 4.619635 0.000000 4.286647 5.008401 4.668637 2.753572 3.474810 2.191935 5.212383 4.898287 2.707121 1.102791 2.545980 3.619532 4.621615 4.183853 5.500506 6.319716 7.712699 8.376339 8.550206 10.019615 6.036394 5.237129 4.795836 5.588830 3.558763 3.961189 5.277639 6.240529 5.204577 4.847473 4.753591 5.985855 3.595492 1.782038 0.000000 4.688930 4.866892 4.030336 3.393915 2.629868 2.168001 5.881088 5.342176 4.022683 1.106756 4.161860 5.371468 6.355912 5.890501 7.215933 7.924492 9.322953 10.082372 10.046368 11.509882 5.891766 5.082231 4.191345 4.710682 2.242486 3.048308 6.243128 6.775294 5.840122 5.617713 4.936668 6.353096 4.917839 1.775069 1.792956 0.000000 4.207246 5.159366 5.444234 2.832577 4.441874 3.022908 4.428011 5.168182 2.137742 2.649725 1.098206 2.171444 3.533235 2.601204 4.043377 4.887429 6.341272 7.052119 7.212112 8.715511 6.158074 5.067793 5.848473 6.370356 4.998497 4.597582 4.292082 5.531210 4.115343 4.979923 5.501202 6.129153 3.089544 2.477431 2.264235 3.712023 0.000000 4.801345 6.319133 7.146783 4.349961 6.885240 5.492650 4.358443 4.918868 2.970468 5.798471 2.862418 2.174544 1.107377 3.287703 3.878776 5.233551 6.233326 6.077265 7.529528 8.806239 6.852381 6.560627 7.196361 8.201822 7.572847 7.384764 3.378350 5.160092 4.645525 4.067278 5.631923 5.544835 2.355530 6.125164 5.129334 6.764670 3.873816 0.000000 6.315153 7.816121 8.453314 5.565133 7.967286 6.474342 6.044984 6.398914 4.092020 6.383768 3.501906 2.191063 1.100700 2.703548 2.696562 4.034599 4.830177 4.505044 6.184982 7.377589 8.445945 8.052536 8.457305 9.532833 8.505471 8.465028 5.121789 6.907125 6.241007 5.498833 6.943452 7.126565 3.690060 6.645834 5.502689 7.275078 4.355509 1.781564 0.000000 5.112295 6.621015 7.101112 4.360201 6.702304 5.260705 5.202636 4.966321 2.985940 5.288461 2.864494 2.176271 1.106937 3.285561 3.869723 5.224046 6.219423 6.058260 7.517044 8.791231 7.237054 7.046961 6.955073 8.204381 7.156058 7.366366 4.388882 6.075107 5.613475 4.040701 5.359240 5.780190 2.433817 5.808138 4.406242 6.079172 3.883304 1.779625 1.783045 0.000000 6.311725 7.371337 7.704617 5.016998 6.654363 5.242610 6.267063 7.132018 3.974128 4.554070 2.594869 2.127201 3.530409 1.102149 2.160709 2.678674 4.143432 5.038183 4.951829 6.456948 8.329738 7.227760 8.069434 8.626311 7.107850 6.742162 5.864824 7.344357 5.902211 6.715465 7.516213 8.066733 4.581627 4.200179 3.903280 5.453055 2.262196 4.177632 3.794726 4.177748 0.000000 7.731600 9.121291 9.667725 6.741572 8.919042 7.399651 7.446406 8.076278 5.312469 6.963569 4.261834 2.823326 2.804561 2.188823 1.097143 2.137514 2.785653 2.650989 4.142850 5.346133 9.881393 9.187217 9.800625 10.708792 9.399760 9.248505 6.630729 8.389917 7.386512 7.285363 8.575093 8.879904 5.261797 6.955200 6.063501 7.834662 4.705530 3.545737 2.044644 3.531379 3.128364 0.000000 8.694228 9.768671 10.106307 7.429252 9.001471 7.620725 8.523053 9.463762 6.321733 6.782185 4.951966 4.087851 5.076237 2.696422 2.131718 1.101721 2.183282 3.538602 2.609220 4.112815 10.715156 9.572188 10.469713 11.007667 9.386156 9.021335 8.019221 9.563759 8.110218 8.951471 9.861606 10.375705 6.787805 6.326935 6.090418 7.556551 4.668584 5.796541 4.812541 5.790870 2.415995 3.101444 0.000000 11.449821 12.812517 13.343293 10.433887 12.490625 10.985288 11.070184 11.800279 9.030654 10.348674 7.897289 6.511731 6.470007 5.543203 4.098462 3.500667 2.191207 1.101082 2.706220 2.736442 13.583139 12.799680 13.499112 14.363946 12.907087 12.730589 10.228578 11.973303 10.916756 10.973249 12.290701 12.575730 8.992652 10.185091 9.438747 11.129346 8.135551 7.104387 5.519281 7.086145 6.079196 3.737304 4.365817 0.000000 9.942314 11.325604 11.977577 9.046820 11.238593 9.734545 9.448350 10.306593 7.624141 9.286356 6.565908 5.155557 5.009359 4.348641 2.973481 2.852813 2.174887 1.106725 3.282523 3.926960 12.042228 11.304561 12.157709 12.999015 11.756987 11.485732 8.574738 10.309363 9.308694 9.483918 10.885514 11.022246 7.520045 9.159589 8.419785 10.163825 6.912071 5.501927 4.061736 5.762036 5.044316 2.425410 3.875704 1.782937 0.000000 10.096438 11.494670 11.946874 9.051751 11.123229 9.603211 9.867872 10.331261 7.633314 8.973839 6.570789 5.166058 5.024391 4.358314 2.985341 2.858825 2.175242 1.106807 3.278319 3.918076 12.263477 11.590651 12.013745 12.995975 11.488057 11.468546 9.024842 10.797983 9.828142 9.476703 10.747964 11.144574 7.550520 8.946754 7.998929 9.717032 6.918602 5.796100 4.085201 5.494259 5.050273 2.441631 3.879301 1.782844 1.780746 0.000000 10.952209 12.013759 12.340477 9.693303 11.190689 9.842798 10.722535 11.712385 8.579854 8.920889 7.214302 6.274565 7.077785 4.895786 3.968489 2.586172 2.116286 3.525974 1.101970 2.208358 12.960704 11.774735 12.714520 13.218916 11.529020 11.155885 10.186250 11.739712 10.271221 11.164463 12.110608 12.613236 9.001363 8.403411 8.235338 9.614689 6.916487 7.792062 6.594010 7.783068 4.676981 4.608464 2.265891 3.796924 4.170672 4.168054 0.000000 13.045028 14.184503 14.645124 11.901056 13.579009 12.195677 12.636700 13.740490 10.688817 11.371359 9.368129 8.257330 8.765473 6.958384 5.765762 4.505163 3.322500 3.934369 2.165066 1.108617 15.067283 13.933617 15.010249 15.545846 13.977890 13.552319 11.988412 13.585085 12.199486 13.102215 14.227716 14.568324 10.960130 10.882500 10.652144 12.108803 9.204865 9.373151 8.057500 9.524977 6.956093 6.037332 4.594287 3.490610 4.496905 4.824914 2.561719 0.000000 13.148312 14.306111 14.607504 11.891694 13.472863 12.079882 12.938022 13.743271 10.681613 11.108481 9.359055 8.250619 8.758510 6.953214 5.760592 4.501610 3.317237 3.924376 2.165232 1.108770 15.230045 14.153690 14.880791 15.531188 13.742528 13.527916 12.298271 13.943516 12.585989 13.080701 14.107646 14.644600 10.965824 10.696271 10.313188 11.728109 9.199257 9.532287 8.053455 9.349853 6.951697 6.030369 4.593611 3.483123 4.824064 4.473387 2.567919 1.774141 0.000000 12.808116 14.069769 14.527542 11.687315 13.534186 12.077384 12.451102 13.312646 10.368765 11.284855 9.116450 7.852116 8.099522 6.670594 5.306290 4.251217 2.806318 2.787309 2.191732 1.102429 14.913280 13.953059 14.769270 15.497543 13.905716 13.653330 11.701142 13.394219 12.164122 12.566645 13.773067 14.135912 10.494156 10.961474 10.442005 12.011829 9.138606 8.766797 7.254306 8.750791 6.916090 5.295003 4.712878 2.028280 3.524481 3.518207 3.136177 1.785821 1.785621 0.000000 0.8801041 0.0914969 0.0861827 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 16290 NPrTT= 80710 LenC2= 12891 LenP2D= 39713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.09D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 244 244 244 244 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -778.434784033835 -778.631851841833 -0.197067807998 -778.946302837725 -0.314450995892 -778.942442782774 0.003860054951 -778.952206686534 -0.009763903760 -778.954141320319 -0.001934633785 -778.954193896890 -0.000052576570 -778.954209650324 -0.000015753435 -778.954536267635 -0.000326617311 -778.954536192039 0.000000075596 -778.954536666417 -0.000000474378 -778.954537026839 -0.000000360422 -778.954537057899 -0.000000031059 -778.954537060254 -0.000000002356 -778.954537060403 -0.000000000149 -778.954537060495 -0.000000000092 -778.954537060502 -0.000000000006 -778.954537061 17 7.756791085494e+02 -4.704126963551e+03 1.700640663296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754165. IVT= 225090 IEndB= 225090 NGot= 2818572288 MDV= 2242707784 LenX= 2242707784 LenY= 2242639743 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.40305713e-02 3.15948637e-02 2.18306790e-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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009511538 -0.002140046 -0.002494792 0.001368612 0.000894598 0.001974447 -0.003608188 0.000491434 -0.001166834 -0.008759908 -0.014562381 -0.007599046 -0.001663062 -0.003161325 0.000289087 -0.008925907 0.020093043 0.004012068 0.006216885 0.000999061 0.002539379 -0.000118572 -0.001150005 0.003230546 -0.016840002 -0.004700577 0.004723809 -0.004840198 0.000807616 0.009591747 0.043305938 0.003692235 -0.009725839 -0.015090321 -0.026099370 0.018169057 -0.009594389 -0.005162817 0.003162685 0.023980150 0.023802866 -0.013063213 -0.027477416 -0.015754423 0.006989133 0.024187639 0.016347288 -0.009181811 -0.018237129 -0.009688077 0.006635173 0.002984775 -0.001089729 0.000238047 0.016324720 0.010574957 -0.006183121 -0.002036141 -0.001381071 0.000158306 -0.002551827 -0.007536785 -0.000592313 0.003524439 0.001887211 -0.005982901 -0.000925116 -0.002854080 0.006511435 -0.006621661 0.003241783 -0.001827769 0.003111512 0.007353180 0.004490185 -0.000440975 0.007296929 -0.006585520 0.005683553 -0.003125862 0.001653283 -0.006536085 -0.002588134 -0.000818173 0.002285003 0.003638565 -0.004262790 0.005799995 -0.003444318 0.002026279 -0.001618421 0.003790334 0.004500132 -0.005072228 -0.003878778 -0.003125407 0.002275884 -0.009515864 0.001990091 0.007097052 0.003427051 -0.004205612 0.008983303 -0.005438770 -0.001810133 -0.006106173 0.006293423 0.000117964 -0.002985686 0.006235939 -0.003096038 -0.005441890 -0.005944834 -0.001743574 0.008751545 0.002622310 -0.001735008 -0.006006845 -0.001721099 0.005048206 -0.001007985 0.008148294 -0.004156190 0.000851058 -0.008988691 0.004745813 -0.000120242 0.007440775 -0.003547129 0.007311323 0.000901235 -0.000748553 -0.004816723 -0.005555200 -0.001699450 -0.004708083 -0.001940091 0.005533362 -0.005321039 0.005949261 -0.002528994 0.005427536 0.002110472 -0.006835241 0.006088264 0.006313854 0.003072211 0.001424567 -0.006931388 0.003313003 0.043305938 0.008595546 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -778.970907495358 -778.970955329945 -0.000047834588 -778.971372785765 -0.000417455819 -778.971371517937 0.000001267827 -778.971373432019 -0.000001914082 -778.971373729447 -0.000000297428 -778.971373819778 -0.000000090331 -778.971373849227 -0.000000029449 -778.971373849533 -0.000000000306 -778.971373849710 -0.000000000176 -778.971373849695 0.000000000015 -778.971373850 11 7.745529040608e+02 -4.670020027942e+03 1.684228992592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754165. IVT= 225090 IEndB= 225090 NGot= 2818572288 MDV= 2242707784 LenX= 2242707784 LenY= 2242639743 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.907977 -9.907841 -9.906998 -9.900037 -9.898385 -9.895367 -9.894654 -9.893929 -9.893460 -9.890996 -9.890556 -9.890502 -9.889104 -9.886635 -9.886049 -9.884802 -9.882047 -9.878349 -9.875890 -9.872796 -0.764190 -0.747904 -0.734771 -0.704740 -0.698897 -0.681333 -0.654926 -0.642771 -0.616852 -0.609200 -0.607220 -0.599086 -0.589607 -0.548331 -0.520625 -0.502268 -0.483681 -0.470777 -0.456809 -0.440773 -0.425836 -0.413418 -0.409737 -0.393485 -0.390501 -0.376027 -0.372645 -0.371808 -0.368119 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35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 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 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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.17439 0.81392 0.72129 0.54796 0.85590 0.85415 0.84941 0.03292 -0.00817 -0.02403 1.17431 0.81416 0.72205 0.64822 0.87870 0.88591 0.88978 0.15284 0.12074 0.15186 1.17428 0.81422 0.72148 0.63496 0.88626 0.86972 0.90635 0.15675 0.09778 0.18625 1.17440 0.81382 0.74359 0.47159 0.88026 0.90203 0.79281 -0.09192 -0.16641 0.20378 1.17428 0.81416 0.72330 0.64556 0.86338 0.89165 0.91464 0.07993 0.17143 0.21867 1.17445 0.81390 0.74678 0.46127 0.87321 0.90139 0.76680 -0.02684 -0.07506 0.17823 1.17428 0.81423 0.72516 0.71219 0.91357 0.89668 0.88622 0.20119 0.21912 0.19189 1.17428 0.81424 0.72499 0.70574 0.91146 0.89905 0.88690 0.22736 0.22111 0.17792 1.17437 0.81384 0.74679 0.58055 0.91937 0.90717 0.77961 0.01556 0.17162 0.24723 1.17420 0.81424 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0.228247 0.214518 0.220153 0.229686 0.230003 0.208976 0.228200 0.228321 0.220401 0.00000 8.65712348e-02 2.46227268e-02 1.68245753e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2200 0.0626 0.0428 0.2327 -107.8025 -118.3161 -128.2721 -1.3507 0.4908 -4.3243 10.3277 -0.1859 -10.1419 -1.3507 0.4908 -4.3243 97.1363 14.7626 0.4287 5.1841 12.9035 -8.8649 -6.3413 6.0241 -1.0999 -14.9076 -14002.9141 -1497.2835 -510.3449 79.1280 -30.7965 24.8701 15.7089 2.5693 8.4716 -2687.8668 -2674.8008 -334.3848 -58.1475 -11.7664 2.0717 0 -778.9713738 5.842E-9 4.417E-5 7.6784283,-0.1381826,-7.5402457,-1.0042027,0.3648846,-3.2149754 C01 [X(C20H30)] 0.0865712 0.0246227 0.0168246 @ 0.000025766 0.000010343 -0.000061072 -0.000005504 0.000027718 -0.000014598 -0.000026841 -0.000054203 0.000027819 -0.000235408 0.000128278 -0.000129182 -0.000014436 0.000036966 0.000000801 0.000066073 -0.000028265 0.000020008 0.000042392 0.000001888 0.000034998 -0.000022389 0.000020351 0.000072868 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AuxInfo=1/0/N:20,18,13,10,7,8,19,15,3,16,14,5,11,9,2,17,12,6,4,1/E:(5,6)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:50CCCC3CC3CCC3CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s1;s4;s6;s9;s11;s12;s12;s14;s15;s16;s17;s17;s19;s2;s2;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s13;s13;s13;s14;s15;s16;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000002093 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H30)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:20,18,13,10,7,8,19,15,3,16,14,5,11,9,2,17,12,6,4,1/E:(5,6)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:50CCCC3CC3CCC3CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s1;s4;s6;s9;s11;s12;s12;s14;s15;s16;s17;s17;s19;s2;s2;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s13;s13;s13;s14;s15;s16;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19426.inp" -scrdir="/scratch/" chk=000002093-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 000002093 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 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000330 0.000059 0.037567 0.011499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.768623e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1432.2667267359 260 600 260 75 75 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:20,18,13,10,7,8,19,15,3,16,14,5,11,9,2,17,12,6,4,1/E:(5,6)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:50CCCC3CC3CCC3CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s1;s4;s6;s9;s11;s12;s12;s14;s15;s16;s17;s17;s19;s2;s2;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s13;s13;s13;s14;s15;s16;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.556909 0.000000 2.576856 1.536838 0.000000 1.559201 2.569908 2.936469 0.000000 3.034631 2.512034 1.539710 2.555093 0.000000 2.575002 2.889927 2.572445 1.383765 1.526882 0.000000 1.556667 2.506379 3.891743 2.558166 4.310309 3.736459 0.000000 1.559532 2.545995 3.205140 2.549657 3.930996 3.516645 2.534324 0.000000 2.547522 3.891766 4.397139 1.475733 3.935212 2.523285 2.935428 3.158602 0.000000 4.003449 4.400002 3.907005 2.564523 2.547025 1.520848 5.025258 4.817247 3.054553 0.000000 3.812238 5.025783 5.452011 2.570876 4.687466 3.187210 3.968634 4.537759 1.379457 3.119861 0.000000 5.004025 6.342965 6.848188 3.925146 6.130720 4.617505 4.928247 5.507862 2.528440 4.399947 1.460904 0.000000 5.231203 6.728557 7.353860 4.473097 6.897999 5.420401 5.049439 5.355227 3.004176 5.443011 2.563672 1.518994 0.000000 6.203179 7.432740 7.869174 5.018364 6.971074 5.482878 6.081142 6.836295 3.749778 4.965709 2.448734 1.391433 2.558813 0.000000 7.519743 8.808319 9.283262 6.402024 8.405752 6.908817 7.293370 8.043464 5.062649 6.344944 3.836955 2.549598 3.112025 1.445138 0.000000 8.674214 9.874527 10.291180 7.486136 9.293444 7.842031 8.443952 9.301729 6.236492 7.113146 4.925403 3.798848 4.493762 2.487068 1.382549 0.000000 10.031907 11.276451 11.721789 8.886188 10.743846 9.281229 9.739702 10.584573 7.587037 8.542288 6.315982 5.088488 5.517971 3.867893 2.541589 1.464772 0.000000 10.357455 11.716315 12.242500 9.332914 11.398252 9.891155 10.003910 10.725237 7.931855 9.281632 6.796903 5.411326 5.415450 4.454589 3.009643 2.560047 1.520026 0.000000 11.096049 12.258839 12.649734 9.893749 11.578555 10.167378 10.816649 11.743632 8.673309 9.318883 7.347689 6.238638 6.818053 4.924154 3.749006 2.442351 1.379138 2.555444 0.000000 12.559285 13.744836 14.149927 11.377304 13.082788 11.667298 12.241920 13.167578 10.130111 10.805854 8.821165 7.661497 8.113715 6.382649 5.129259 3.896617 2.602844 3.162949 1.507915 0.000000 2.180876 1.108295 2.191422 3.512251 3.486735 3.955300 2.806492 2.667408 4.712442 5.471218 5.924336 7.160033 7.375802 8.313962 9.648678 10.763538 12.136915 12.493811 13.161450 14.633282 0.000000 2.183939 1.109677 2.165037 2.924171 2.729462 3.130212 2.604473 3.488086 4.176213 4.533495 5.105438 6.441662 6.991083 7.401380 8.786377 9.761882 11.175898 11.711694 12.084510 13.571834 1.780930 0.000000 2.823048 2.180851 1.107026 3.211027 2.178048 2.954833 4.287729 2.879421 4.552036 4.194020 5.708842 7.025509 7.366394 8.129929 9.503217 10.575735 11.975837 12.402299 12.961256 14.446738 2.551833 3.088332 0.000000 3.535496 2.186597 1.106928 3.990185 2.184940 3.510023 4.683529 4.143345 5.461740 4.722727 6.467688 7.885581 8.433974 8.858813 10.286141 11.249946 12.693365 13.263971 13.577704 15.083056 2.509113 2.523016 1.777494 0.000000 3.961448 3.472403 2.185435 3.357554 1.108900 2.157190 5.335210 4.597889 4.616054 2.636643 5.284181 6.680203 7.461333 7.459669 8.868262 9.709085 11.145717 11.826584 11.942195 13.434110 4.339522 3.787126 2.440452 2.596202 0.000000 3.622848 2.893930 2.180794 3.167439 1.113343 2.157920 4.625404 4.767430 4.482821 2.916555 5.042686 6.500084 7.419827 7.196536 8.639721 9.419461 10.883563 11.648167 11.627399 13.133155 3.860739 2.670377 3.080960 2.430240 1.766816 0.000000 2.224437 3.495219 4.767362 2.872265 5.056966 4.209562 1.104567 2.769048 2.678701 5.318637 3.617627 4.298223 4.182383 5.505860 6.600593 7.815209 9.039423 9.178289 10.182214 11.568506 3.782628 3.676289 5.021002 5.649628 6.018703 5.453511 0.000000 2.195798 2.685062 4.189755 3.519137 4.924137 4.610954 1.107145 2.805571 3.997039 5.992096 5.065562 5.966657 5.952399 7.130807 8.296328 9.458119 10.720346 10.923792 11.810921 13.215508 2.533379 2.802462 4.547092 4.812952 5.945344 5.213827 1.787491 0.000000 2.206359 2.795322 4.134652 2.777015 4.308638 3.749751 1.105456 3.508048 3.155978 4.921883 3.888109 4.895035 5.282702 5.867196 7.104795 8.139475 9.460254 9.856922 10.446964 11.881096 3.270674 2.439873 4.762267 4.829421 5.391991 4.363967 1.783939 1.792466 0.000000 2.220023 3.523820 4.178986 2.791326 4.661407 3.923850 2.826288 1.105213 2.848777 5.012058 4.164554 4.893152 4.504145 6.269923 7.367481 8.678916 9.892344 9.916341 11.107402 12.491893 3.713793 4.356854 3.825802 5.176531 5.280851 5.513411 2.610221 3.233906 3.821945 0.000000 2.215095 2.798282 2.893361 2.833274 3.632716 3.420133 3.510809 1.104502 3.611469 4.629438 4.952801 5.982659 5.898665 7.276690 8.507647 9.739081 11.037556 11.213882 12.172637 13.604612 2.966687 3.859170 2.228595 3.810363 4.063286 4.616516 3.814921 3.798582 4.380180 1.781845 0.000000 2.202380 2.797259 3.649705 3.516508 4.669284 4.471366 2.740172 1.106945 4.124749 5.847716 5.488908 6.397154 6.126774 7.737956 8.904665 10.181800 11.436151 11.514342 12.616770 14.024419 2.460040 3.714523 3.328951 4.394157 5.367699 5.423142 3.035029 2.554351 3.783084 1.784988 1.792913 0.000000 2.690672 4.214901 4.867076 2.180333 4.690771 3.397767 2.890892 2.819863 1.099940 4.035920 2.115060 2.734875 2.603793 4.106297 5.240352 6.529490 7.777849 7.912360 8.965098 10.369261 4.832027 4.651523 4.852505 5.948958 5.360972 5.342268 2.319262 3.819213 3.407009 2.171645 3.410611 3.689137 0.000000 4.564367 4.856102 4.480054 3.156566 3.032137 2.190746 5.355374 5.605516 3.545500 1.109643 3.286794 4.518492 5.769183 4.829178 6.200602 6.805181 8.249330 9.136594 8.906435 10.396832 5.962123 4.735731 4.972856 5.175253 3.219839 2.991464 5.676642 6.341191 5.020993 5.817358 5.544824 6.589354 4.619635 0.000000 4.286647 5.008401 4.668638 2.753571 3.474810 2.191935 5.212383 4.898286 2.707121 1.102790 2.545981 3.619531 4.621616 4.183853 5.500506 6.319717 7.712700 8.376339 8.550206 10.019615 6.036394 5.237128 4.795836 5.588830 3.558762 3.961189 5.277639 6.240528 5.204576 4.847473 4.753591 5.985855 3.595492 1.782038 0.000000 4.688930 4.866892 4.030336 3.393915 2.629868 2.168001 5.881089 5.342176 4.022683 1.106756 4.161861 5.371468 6.355913 5.890501 7.215933 7.924493 9.322953 10.082372 10.046369 11.509882 5.891766 5.082231 4.191345 4.710682 2.242485 3.048308 6.243128 6.775294 5.840122 5.617713 4.936667 6.353096 4.917839 1.775069 1.792956 0.000000 4.207247 5.159367 5.444234 2.832577 4.441875 3.022908 4.428011 5.168181 2.137742 2.649725 1.098207 2.171444 3.533235 2.601204 4.043377 4.887429 6.341272 7.052119 7.212112 8.715510 6.158075 5.067793 5.848473 6.370356 4.998497 4.597582 4.292082 5.531210 4.115343 4.979923 5.501202 6.129154 3.089544 2.477430 2.264235 3.712023 0.000000 4.801346 6.319134 7.146783 4.349961 6.885241 5.492651 4.358443 4.918868 2.970469 5.798472 2.862418 2.174545 1.107377 3.287703 3.878776 5.233551 6.233326 6.077264 7.529528 8.806238 6.852382 6.560628 7.196362 8.201822 7.572847 7.384764 3.378350 5.160092 4.645525 4.067278 5.631923 5.544835 2.355530 6.125164 5.129335 6.764671 3.873817 0.000000 6.315154 7.816122 8.453315 5.565133 7.967287 6.474343 6.044984 6.398914 4.092021 6.383769 3.501906 2.191064 1.100701 2.703549 2.696562 4.034599 4.830177 4.505043 6.184982 7.377588 8.445946 8.052537 8.457306 9.532833 8.505471 8.465028 5.121789 6.907125 6.241007 5.498834 6.943452 7.126566 3.690060 6.645835 5.502689 7.275078 4.355510 1.781564 0.000000 5.112296 6.621015 7.101113 4.360201 6.702305 5.260706 5.202636 4.966321 2.985940 5.288461 2.864493 2.176271 1.106936 3.285561 3.869722 5.224046 6.219423 6.058260 7.517044 8.791231 7.237054 7.046961 6.955074 8.204381 7.156058 7.366366 4.388882 6.075107 5.613474 4.040702 5.359240 5.780190 2.433817 5.808139 4.406242 6.079172 3.883304 1.779625 1.783045 0.000000 6.311725 7.371338 7.704618 5.016998 6.654364 5.242611 6.267063 7.132018 3.974128 4.554071 2.594869 2.127201 3.530409 1.102149 2.160709 2.678674 4.143432 5.038182 4.951829 6.456947 8.329739 7.227760 8.069434 8.626312 7.107850 6.742162 5.864824 7.344357 5.902211 6.715465 7.516213 8.066733 4.581627 4.200180 3.903280 5.453056 2.262196 4.177632 3.794725 4.177748 0.000000 7.731601 9.121291 9.667725 6.741572 8.919042 7.399651 7.446406 8.076278 5.312469 6.963569 4.261833 2.823326 2.804562 2.188823 1.097143 2.137514 2.785653 2.650988 4.142851 5.346133 9.881393 9.187216 9.800625 10.708792 9.399760 9.248505 6.630729 8.389916 7.386511 7.285363 8.575093 8.879904 5.261797 6.955199 6.063501 7.834662 4.705530 3.545737 2.044644 3.531378 3.128364 0.000000 8.694228 9.768672 10.106308 7.429252 9.001472 7.620726 8.523053 9.463762 6.321734 6.782186 4.951966 4.087851 5.076238 2.696422 2.131718 1.101720 2.183283 3.538601 2.609220 4.112815 10.715157 9.572189 10.469714 11.007668 9.386156 9.021335 8.019221 9.563759 8.110218 8.951472 9.861606 10.375706 6.787806 6.326935 6.090419 7.556551 4.668584 5.796541 4.812541 5.790871 2.415995 3.101444 0.000000 11.449822 12.812517 13.343293 10.433886 12.490625 10.985289 11.070183 11.800278 9.030654 10.348674 7.897288 6.511731 6.470007 5.543202 4.098462 3.500667 2.191206 1.101082 2.706219 2.736441 13.583139 12.799680 13.499112 14.363946 12.907086 12.730589 10.228578 11.973302 10.916756 10.973249 12.290701 12.575729 8.992652 10.185091 9.438746 11.129346 8.135551 7.104386 5.519280 7.086145 6.079195 3.737304 4.365817 0.000000 9.942314 11.325604 11.977577 9.046820 11.238594 9.734546 9.448351 10.306593 7.624142 9.286357 6.565908 5.155558 5.009360 4.348641 2.973482 2.852813 2.174887 1.106725 3.282524 3.926960 12.042229 11.304561 12.157709 12.999015 11.756987 11.485732 8.574738 10.309363 9.308694 9.483919 10.885514 11.022246 7.520045 9.159589 8.419785 10.163825 6.912071 5.501927 4.061735 5.762035 5.044315 2.425410 3.875704 1.782937 0.000000 10.096438 11.494670 11.946875 9.051751 11.123229 9.603212 9.867872 10.331260 7.633314 8.973839 6.570788 5.166058 5.024392 4.358314 2.985340 2.858825 2.175241 1.106807 3.278319 3.918076 12.263477 11.590651 12.013744 12.995975 11.488056 11.468546 9.024841 10.797982 9.828141 9.476703 10.747964 11.144574 7.550520 8.946754 7.998929 9.717032 6.918602 5.796100 4.085200 5.494259 5.050272 2.441631 3.879300 1.782843 1.780746 0.000000 10.952209 12.013760 12.340477 9.693303 11.190689 9.842798 10.722535 11.712384 8.579854 8.920889 7.214301 6.274565 7.077785 4.895785 3.968489 2.586172 2.116287 3.525974 1.101970 2.208358 12.960704 11.774735 12.714519 13.218916 11.529020 11.155884 10.186249 11.739712 10.271220 11.164463 12.110607 12.613236 9.001362 8.403410 8.235337 9.614689 6.916487 7.792062 6.594009 7.783067 4.676980 4.608464 2.265890 3.796924 4.170672 4.168053 0.000000 13.045029 14.184503 14.645124 11.901056 13.579010 12.195678 12.636700 13.740490 10.688818 11.371359 9.368129 8.257330 8.765474 6.958384 5.765762 4.505164 3.322500 3.934370 2.165066 1.108617 15.067284 13.933617 15.010249 15.545846 13.977890 13.552319 11.988412 13.585085 12.199486 13.102215 14.227716 14.568324 10.960130 10.882501 10.652144 12.108803 9.204865 9.373151 8.057499 9.524977 6.956093 6.037333 4.594287 3.490610 4.496905 4.824914 2.561720 0.000000 13.148311 14.306111 14.607504 11.891693 13.472862 12.079882 12.938022 13.743270 10.681613 11.108481 9.359054 8.250618 8.758510 6.953213 5.760591 4.501609 3.317237 3.924376 2.165231 1.108770 15.230045 14.153689 14.880790 15.531188 13.742527 13.527915 12.298270 13.943515 12.585988 13.080701 14.107645 14.644600 10.965824 10.696270 10.313187 11.728108 9.199257 9.532286 8.053454 9.349853 6.951696 6.030368 4.593610 3.483122 4.824063 4.473387 2.567919 1.774142 0.000000 12.808116 14.069770 14.527543 11.687315 13.534187 12.077384 12.451102 13.312645 10.368765 11.284856 9.116450 7.852116 8.099523 6.670594 5.306290 4.251217 2.806318 2.787309 2.191733 1.102429 14.913280 13.953059 14.769270 15.497543 13.905716 13.653330 11.701141 13.394218 12.164122 12.566645 13.773066 14.135912 10.494156 10.961474 10.442005 12.011829 9.138606 8.766797 7.254305 8.750790 6.916090 5.295003 4.712877 2.028279 3.524480 3.518207 3.136177 1.785821 1.785621 0.000000 C20H30 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:20,18,13,10,7,8,19,15,3,16,14,5,11,9,2,17,12,6,4,1/E:(5,6)/CRV:7.3,8.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:50CCCC3CC3CCC3CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s1;s1;s4;s6;s9;s11;s12;s12;s14;s15;s16;s17;s17;s19;s2;s2;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s13;s13;s13;s14;s15;s16;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8801040 0.0914969 0.0861827 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= 16290 NPrTT= 80710 LenC2= 12891 LenP2D= 39713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.09D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 244 244 244 244 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -778.488949490630 -778.672207974205 -0.183258483575 -778.963253999914 -0.291046025709 -778.958292144632 0.004961855282 -778.968823467246 -0.010531322614 -778.970874393023 -0.002050925777 -778.971003623980 -0.000129230958 -778.971024623720 -0.000020999740 -778.971390197471 -0.000365573751 -778.971388907977 0.000001289495 -778.971390955596 -0.000002047620 -778.971391006635 -0.000000051039 -778.971391090085 -0.000000083450 -778.971391094587 -0.000000004502 -778.971391095272 -0.000000000685 -778.971391095334 -0.000000000063 -778.971391095375 -0.000000000040 -778.971391095 17 7.745527989015e+02 -4.670019717086e+03 1.684228800353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754605. IVT= 225530 IEndB= 225530 NGot= 2818572288 MDV= 2242707344 LenX= 2242707344 LenY= 2242639303 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= 33930 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 2818571524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584543671. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 3.21D+03 5.51D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 7.89D+02 4.46D+00. 150 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 2.44D+00 1.32D-01. 150 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 3.78D-04 1.26D-03. 60 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 2.55D-08 1.50D-05. 3 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 9.68D-13 5.37D-08. 1 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 8.59D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 664 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 587.132 -22.642 214.926 -24.363 10.391 147.837 1213.521 -125.329 406.830 -107.006 39.877 255.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3054.100S 2017-04-10T23:58:44.000+02:00 -9.90798 -9.90784 -9.90701 -9.90003 -9.89839 -9.89537 -9.89466 -9.89393 -9.89347 -9.89100 -9.89056 -9.89050 -9.88910 -9.88664 -9.88605 -9.88481 -9.88205 -9.87835 -9.87589 -9.87280 -0.76419 -0.74791 -0.73477 -0.70474 -0.69890 -0.68133 -0.65493 -0.64277 -0.61685 -0.60920 -0.60722 -0.59909 -0.58961 -0.54833 -0.52063 -0.50227 -0.48368 -0.47078 -0.45681 -0.44077 -0.42584 -0.41342 -0.40974 -0.39349 -0.39050 -0.37603 -0.37265 -0.37181 -0.36812 -0.36523 -0.36312 -0.35497 -0.35047 -0.34503 -0.33964 -0.33721 -0.33306 -0.33096 -0.32402 -0.31876 -0.31051 -0.30955 -0.30160 -0.29838 -0.29477 -0.28957 -0.28722 -0.28265 -0.27076 -0.26252 -0.25382 -0.24637 -0.22319 -0.19196 -0.15341 -0.07710 -0.02265 0.01568 0.04556 0.05822 0.07805 0.08346 0.08649 0.09838 0.10462 0.10967 0.11130 0.11788 0.12134 0.12552 0.12801 0.13357 0.13860 0.13900 0.14439 0.14890 0.15129 0.15174 0.15306 0.15457 0.15951 0.16474 0.16957 0.17704 0.17869 0.18217 0.18424 0.18911 0.19116 0.19548 0.19899 0.20181 0.20840 0.21204 0.21911 0.22251 0.22309 0.23728 0.24225 0.24310 0.24553 0.25036 0.25171 0.25616 0.25959 0.26659 0.27498 0.27812 0.28572 0.29051 0.29904 0.30011 0.30418 0.31067 0.32476 0.33240 0.33444 0.33586 0.34458 0.34849 0.35153 0.35698 0.36097 0.36728 0.36820 0.37228 0.37710 0.38051 0.38636 0.39367 0.40077 0.40221 0.40797 0.41258 0.41670 0.42517 0.43068 0.43775 0.44307 0.45345 0.45491 0.46968 0.47785 0.48520 0.48963 0.49441 0.50144 0.50529 0.51413 0.52838 0.53758 0.54109 0.55142 0.56058 0.56899 0.58695 0.58958 0.61117 0.61692 0.62061 0.63662 0.63875 0.65846 0.66958 0.71024 0.72386 0.72540 0.75550 0.79178 0.81741 0.87463 0.88592 0.89921 0.91226 0.92174 0.93531 0.93666 0.94332 0.95146 0.96262 0.97181 0.99097 0.99900 1.01465 1.02719 1.03529 1.04924 1.05178 1.05879 1.07392 1.08541 1.09898 1.10186 1.11023 1.11481 1.12264 1.13732 1.14464 1.15079 1.17122 1.17423 1.18650 1.19643 1.21527 1.22438 1.24439 1.25133 1.27629 1.29143 1.30906 1.32364 1.32438 1.35282 1.36672 1.39261 1.41549 1.43752 1.45047 1.46180 1.49413 22.35516 22.44588 22.48845 22.54415 22.58274 22.59627 22.60997 22.63494 22.63922 22.64247 22.64979 22.65980 22.67350 22.69660 22.71439 22.72360 22.77101 22.78962 22.80254 22.81217 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 H H H H H H H H H H H H H H 0.182227 -0.438598 -0.448143 0.276063 -0.496867 0.185920 -0.734595 -0.743005 -0.356148 -0.840224 -0.336579 0.394135 -0.837155 -0.358644 -0.239213 -0.330030 0.425489 -0.825499 -0.307553 -0.745494 0.197785 0.198265 0.206915 0.204549 0.209216 0.210860 0.214911 0.206689 0.222461 0.211543 0.226510 0.210712 0.214457 0.220650 0.263171 0.213242 0.236914 0.227939 0.226246 0.232195 0.210141 0.228236 0.214532 0.220154 0.229694 0.230015 0.208992 0.228198 0.228321 0.220399 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 0.182227 -0.042548 -0.036679 0.276063 -0.076791 0.185920 -0.090534 -0.094240 -0.141691 -0.143161 -0.099665 0.394135 -0.150775 -0.148503 -0.010977 -0.115498 0.425489 -0.145636 -0.098561 -0.068576 0.00000 -8.64295205e-02 2.43290056e-02 -1.76105179e-02 5.87132425e+02 -2.26420654e+01 2.14925829e+02 -2.43634225e+01 1.03910367e+01 1.47836577e+02 -0.0009 0.0006 0.0007 3.6221 4.0727 13.8920 21.7837 32.6630 37.5246 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3920 32.6074 37.2990 56.2487 62.7472 83.8133 93.3810 103.9541 112.8291 124.6060 140.6672 150.7210 167.1490 181.7837 194.5346 203.0101 237.6236 244.4300 251.2215 264.0817 290.0973 304.7377 314.1861 329.3434 332.8112 351.4124 367.5519 377.6340 403.7866 423.1098 434.8751 467.9574 492.5513 500.8479 515.3195 525.2069 568.0627 584.3140 599.8206 636.7116 724.4438 788.6095 795.9674 812.4576 842.9199 849.3628 863.5295 881.8701 885.5925 898.2487 903.8649 925.4439 939.2425 962.0084 963.3258 975.6633 977.7870 994.1103 1003.5635 1013.8414 1030.2264 1032.0178 1037.4852 1039.7991 1042.3703 1048.0575 1087.2373 1095.7487 1125.5588 1139.8895 1170.7740 1192.0838 1197.1948 1203.5412 1213.5459 1216.0436 1254.5404 1264.0475 1271.6351 1283.4992 1301.7941 1317.6239 1329.5329 1340.0425 1342.7865 1357.6555 1370.5145 1375.5188 1382.1961 1390.8888 1395.2149 1396.5873 1401.0635 1403.9901 1450.8711 1457.6153 1461.6173 1463.3964 1465.1243 1468.1120 1471.3085 1473.0277 1473.6447 1474.7150 1475.6432 1475.8200 1478.7244 1479.1543 1488.9735 1574.4897 1584.8024 1618.5433 1629.2584 1641.5125 2930.7997 2954.1024 2959.8779 2963.2927 2969.9061 2973.1817 2974.0763 2976.8316 2981.7075 2997.4328 3021.7949 3023.4254 3026.3370 3042.5793 3042.9470 3049.1497 3061.6378 3066.6334 3069.3226 3071.1511 3075.2637 3076.1641 3077.6304 3080.3621 3087.2626 3094.5062 3103.3731 3103.9114 3111.5663 3122.4055 3.4919 3.5119 2.9447 3.1311 2.8496 3.2481 1.1247 2.6531 2.3072 1.5533 1.0770 1.4254 3.1140 1.6185 1.7388 1.7764 1.6151 1.3765 2.1904 1.9627 2.0451 2.8182 2.5381 2.8074 2.5419 2.7135 2.8016 2.1124 2.5042 2.9340 3.4687 3.4582 2.6501 3.0817 2.8229 2.6213 2.4913 2.7762 3.2073 3.9414 3.0577 2.6846 2.9627 1.2332 1.5945 2.2586 1.9873 1.6735 2.2063 1.9546 1.7230 1.5767 1.8787 1.1196 1.6159 1.2052 1.4814 1.3986 1.4301 1.5897 1.9280 1.4785 1.4910 1.6368 1.5463 1.5838 1.6062 2.7343 1.6053 3.0234 2.0957 2.6788 2.5186 1.9673 2.1254 1.3666 1.6969 1.6283 1.3542 1.7358 1.5001 1.5712 1.8020 1.5053 1.8277 1.7812 1.2959 1.1870 1.4530 1.2031 1.2051 1.2816 1.4056 1.5153 1.0888 1.0688 1.0471 1.0533 1.0720 1.0868 1.0491 1.0607 1.0487 1.1047 1.0739 1.0650 1.0968 1.0624 1.0654 5.4406 4.4517 5.9212 5.1897 5.4679 1.0655 1.0407 1.0390 1.0584 1.0357 1.0398 1.0372 1.0391 1.0710 1.0837 1.0987 1.0962 1.0932 1.0969 1.1030 1.0974 1.0991 1.0982 1.0891 1.0888 1.0995 1.0894 1.0973 1.0970 1.0885 1.0951 1.0948 1.0947 1.0883 1.0877 0.0009 0.0022 0.0024 0.0058 0.0066 0.0134 0.0058 0.0169 0.0173 0.0142 0.0126 0.0191 0.0513 0.0315 0.0388 0.0431 0.0537 0.0485 0.0815 0.0806 0.1014 0.1542 0.1476 0.1794 0.1659 0.1974 0.2230 0.1775 0.2406 0.3095 0.3865 0.4462 0.3788 0.4555 0.4417 0.4260 0.4737 0.5585 0.6799 0.9414 0.9455 0.9837 1.1059 0.4796 0.6675 0.9600 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