Gaussian 09 GINC-KIMIK2132 CBGUSER 000053010 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.22469999999987 0 1 AuxInfo=1/0/N:9,21,8,19,20,17,3,5,11,12,16,14,1,18,2,6,15,13,10,7,4/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:43CCCC3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s2;s1;s7;s6;s10s11;s10;s7;s13;s14s15;s13;s15;s17;s18s19;s18;s2;s1;s3;s3;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21370.inp" -scrdir="/scratch/" chk=000053010.chk nprocshared=8 mem=31GB #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 000053010 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 12 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 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 21 2 3 9 23 4 8 22 5 24 25 6 7 6 26 27 11 10 14 28 29 30 31 32 33 12 13 12 34 35 15 17 16 36 16 18 37 19 38 20 21 20 39 40 41 42 43 1.5516 1.5277 1.5295 1.1001 1.5353 1.5389 1.0969 1.522 1.0969 1.0963 1.4105 1.4399 1.5087 1.0982 1.097 1.3936 1.4257 1.4097 1.0949 1.094 1.0947 1.0948 1.0956 1.0946 1.41 1.4452 1.392 1.0879 1.0868 1.4153 1.4204 1.3929 1.0871 1.3907 1.4061 1.0871 1.3983 1.0868 1.3904 1.4993 1.3851 1.0861 1.0864 1.0951 1.0951 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 1 1 1 4 4 8 1 1 1 5 5 24 2 2 6 3 3 3 6 6 26 4 4 5 4 4 10 2 2 2 28 28 29 1 1 1 31 31 32 7 7 12 6 6 12 10 10 11 10 10 15 7 7 16 13 13 16 14 14 15 13 13 19 15 15 20 17 17 20 18 18 19 18 18 18 41 41 42 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 9 23 9 23 23 4 8 22 8 22 22 5 24 25 24 25 25 6 7 7 6 26 27 26 27 27 5 11 11 10 14 14 28 29 30 29 30 30 31 32 33 32 33 33 12 13 13 12 34 34 11 35 35 15 17 17 16 36 36 16 18 18 15 37 37 19 38 38 20 21 21 20 39 39 19 40 40 41 42 43 42 43 43 110.4733 113.2432 107.6195 110.625 107.919 106.707 112.017 113.2512 105.0467 109.4354 108.5257 108.3219 110.3528 110.7203 110.6409 109.0393 109.8236 106.1688 118.7691 121.2979 119.9107 115.0192 108.5102 108.5937 107.4483 109.8079 107.1766 123.5196 119.2286 117.1487 120.3583 122.6014 117.04 111.7545 111.3901 111.9948 106.5826 106.5935 108.2349 110.8966 110.3101 112.0196 107.6803 108.4887 107.2768 117.1642 120.6584 122.1773 120.8876 120.2764 118.834 122.4441 121.464 116.0887 119.2943 124.6183 116.0874 122.5928 121.3318 116.0753 119.6018 121.0514 119.3469 120.8112 116.7167 122.472 122.4851 121.2135 116.3013 121.012 122.357 116.6311 119.9469 119.8998 120.1533 119.4172 121.4826 119.1002 110.6585 110.652 112.0263 109.8296 106.7684 106.7574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3 3 3 9 9 9 23 23 23 2 2 2 9 9 9 23 23 23 2 2 2 3 3 3 23 23 23 1 1 8 8 22 22 1 1 1 4 4 4 22 22 22 1 1 1 24 24 24 25 25 25 2 2 7 7 2 2 6 6 3 3 26 26 27 27 4 4 5 5 4 4 14 14 4 4 10 10 7 7 13 13 7 7 12 12 6 6 34 34 10 10 17 17 10 10 15 15 7 7 36 36 13 13 18 18 13 13 16 16 13 13 38 38 15 15 21 21 15 15 15 20 20 20 17 17 39 39 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 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 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 6 6 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 20 4 8 22 4 8 22 4 8 22 5 24 25 5 24 25 5 24 25 31 32 33 31 32 33 31 32 33 6 7 6 7 6 7 28 29 30 28 29 30 28 29 30 6 26 27 6 26 27 6 26 27 5 11 5 11 10 14 10 14 4 11 4 11 4 11 12 34 12 34 12 13 12 13 16 36 16 36 11 35 11 35 15 17 15 17 10 35 10 35 16 18 16 18 19 38 19 38 15 37 15 37 14 37 14 37 20 21 20 21 20 39 20 39 19 40 19 40 41 42 43 41 42 43 18 40 18 40 53.3783 -70.9816 170.9976 178.0982 53.7383 -64.2825 -64.2126 171.4275 53.4067 -61.398 177.7832 60.3548 172.4017 51.5829 -65.8456 56.0086 -64.8102 177.7614 51.4819 170.6876 -69.8879 176.1196 -64.6747 54.7498 -66.7384 52.4673 171.8918 -25.589 156.1316 100.8688 -77.4107 -141.1094 40.6111 -178.3294 -59.2303 62.146 55.9185 175.0175 -63.6062 -62.2305 56.8686 178.2449 40.9509 -79.3937 164.4252 162.7688 42.4241 -73.7569 -81.284 158.3713 42.1903 5.9907 -177.8099 -175.7053 0.494 177.473 -2.7505 -0.7871 178.9894 -13.7914 169.9359 107.1351 -69.1376 -136.6183 47.109 0.2502 -179.2277 176.6896 -2.7883 0.3256 -179.7671 -179.463 0.4443 179.8616 -0.0477 -0.3549 179.7358 0.4287 179.7493 -179.477 -0.1564 -0.2562 179.7594 179.6463 -0.3381 -0.7347 179.9106 178.7506 -0.6041 -0.0446 -179.9859 179.9411 -0.0002 179.9962 -0.0587 0.0113 179.9565 0.065 -179.8911 179.9787 0.0226 0.1418 -179.9047 -179.9159 0.0376 -0.0173 179.9855 -179.9588 0.0441 -0.0052 179.9789 -179.9529 0.0312 0.0237 -179.9934 -179.979 0.0039 -61.0295 60.9451 179.9487 118.9732 -119.0522 -0.0486 -0.0125 -179.9959 -179.9965 0.0201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12847 LenP2D= 41221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.33D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00341 0.00379 0.00774 0.00836 0.01044 0.01373 0.01562 0.01564 0.01726 0.01753 0.01794 0.01898 0.01942 0.01983 0.02020 0.02073 0.02080 0.02087 0.02124 0.02187 0.02191 0.02196 0.02204 0.02252 0.02400 0.02804 0.02951 0.03864 0.04335 0.04563 0.04798 0.05063 0.05369 0.05400 0.05486 0.05562 0.05595 0.05874 0.06190 0.07164 0.07216 0.07962 0.08071 0.09642 0.11171 0.12969 0.13440 0.15782 0.15958 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16062 0.16187 0.16275 0.16407 0.17950 0.19465 0.22090 0.22459 0.22701 0.23298 0.23879 0.24424 0.24717 0.24762 0.24990 0.25461 0.26425 0.27045 0.28090 0.28412 0.28726 0.29517 0.29957 0.30938 0.32833 0.33690 0.33900 0.33977 0.34042 0.34090 0.34148 0.34178 0.34197 0.34229 0.34242 0.34264 0.34288 0.34337 0.34396 0.34565 0.35075 0.35160 0.35181 0.35194 0.35240 0.35300 0.35418 0.37210 0.37887 0.38310 0.39150 0.39919 0.41042 0.42490 0.43589 0.43860 0.45188 0.45396 0.45815 0.46498 0.47335 0.47663 0.49286 RFO step: Lambda=-8.23089559D-08. 1 2 3 0.00115771 0.00000107 0.00000000 0.00000081 0.00000027 0.00000027 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 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 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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.94779 2.92061 2.91678 2.10164 2.90468 2.94422 2.09632 2.91195 2.09219 2.09294 2.66646 2.73758 2.88527 2.09898 2.09346 2.69786 2.72848 2.73612 2.08588 2.08792 2.08761 2.09164 2.09017 2.08936 2.69941 2.77403 2.63493 2.07395 2.06631 2.72723 2.70228 2.61263 2.06642 2.72849 2.72585 2.06830 2.64371 2.06630 2.65236 2.87121 2.68886 2.07064 2.07176 2.09143 2.09133 2.08420 1.92544 1.97046 1.85959 1.95332 1.87060 1.87854 1.94646 1.97167 1.85401 1.92186 1.89381 1.87170 1.92641 1.92136 1.91182 1.91763 1.92562 1.85994 2.10324 2.09689 2.08278 1.98953 1.90101 1.92864 1.88410 1.90874 1.84574 2.14752 2.08156 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0.00008 0.00011 0.00007 0.00010 -0.00004 -0.00008 -0.00003 -0.00008 0.00002 0.00000 0.00005 0.00004 -0.00002 0.00002 0.00003 0.00007 -0.00048 -0.00046 -0.00044 -0.00053 -0.00051 -0.00049 0.00003 -0.00001 0.00004 0.00001 2.94787 2.92065 2.91679 2.10167 2.90466 2.94420 2.09637 2.91193 2.09223 2.09298 2.66650 2.73758 2.88527 2.09903 2.09342 2.69783 2.72853 2.73604 2.08590 2.08795 2.08764 2.09167 2.09022 2.08935 2.69930 2.77392 2.63498 2.07395 2.06636 2.72727 2.70216 2.61270 2.06644 2.72845 2.72586 2.06829 2.64373 2.06635 2.65240 2.87122 2.68890 2.07066 2.07177 2.09144 2.09133 2.08425 1.92537 1.97063 1.85964 1.95346 1.87043 1.87839 1.94649 1.97154 1.85414 1.92183 1.89373 1.87181 1.92606 1.92146 1.91194 1.91768 1.92561 1.86006 2.10347 2.09668 2.08276 1.98922 1.90072 1.92893 1.88409 1.90896 1.84586 2.14727 2.08159 2.05377 2.10898 2.11793 2.05626 1.93452 1.94434 1.94083 1.88274 1.86930 1.88928 1.94754 1.92731 1.94912 1.87985 1.88226 1.87468 2.05704 2.10003 2.12611 2.12697 2.06938 2.08683 2.10883 2.10161 2.07274 2.08824 2.13171 2.06324 2.12938 2.08286 2.07091 2.06664 2.10382 2.11272 2.12581 2.08132 2.07605 2.11121 2.10027 2.07171 2.07611 2.11365 2.09342 2.10185 2.09308 2.08825 2.11014 2.08608 2.08696 1.95086 1.95190 1.93102 1.86921 1.87860 1.87867 0.91289 -1.26266 2.97316 3.11315 0.93759 -1.10978 -1.11168 2.99595 0.94858 -1.09107 3.07234 1.03235 2.98223 0.86246 -1.17753 0.92674 -1.19303 3.05017 0.89392 2.98416 -1.21427 3.07903 -1.11392 0.97084 -1.15343 0.93681 3.02157 -0.41502 2.75252 1.78810 -1.32754 -2.45136 0.71618 3.08276 -1.10382 1.00539 0.89383 2.99044 -1.18354 -1.16348 0.93313 3.04233 0.73895 -1.36564 2.89703 2.86096 0.75638 -1.26414 -1.37637 2.80223 0.78172 0.08230 -3.09570 -3.08503 0.02016 3.09822 -0.04942 -0.01774 3.11781 -0.24591 2.93155 1.86795 -1.23778 -2.41476 0.76270 -0.00772 3.13435 3.09941 -0.04171 0.00243 3.14027 -3.13333 0.00452 -3.13591 -0.00368 -0.00019 3.13205 0.01034 -3.13390 -3.12744 0.01151 -0.00369 3.13883 3.13400 -0.00667 -0.00797 3.13622 3.13315 -0.00585 -0.00141 -3.13927 3.13929 0.00144 3.14087 -0.00114 0.00020 3.14136 -0.00510 3.13453 -3.13740 0.00223 0.00584 -3.13380 -3.13952 0.00403 -0.00199 3.13857 -3.13974 0.00082 -0.00127 3.14061 3.14074 -0.00057 0.00092 -3.14112 -3.13965 0.00150 -1.05268 1.04303 3.13716 2.08787 -2.09961 -0.00548 0.00070 -3.14045 -3.14117 0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.007247 0.001158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.588955e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 21 2 3 9 23 4 8 22 5 24 25 6 7 6 26 27 11 10 14 28 29 30 31 32 33 12 13 12 34 35 15 17 16 36 16 18 37 19 38 20 21 20 39 40 41 42 43 1.5599 1.5455 1.5435 1.1121 1.5371 1.558 1.1093 1.5409 1.1071 1.1075 1.411 1.4487 1.5268 1.1107 1.1078 1.4276 1.4438 1.4479 1.1038 1.1049 1.1047 1.1068 1.1061 1.1056 1.4285 1.468 1.3943 1.0975 1.0934 1.4432 1.43 1.3825 1.0935 1.4439 1.4425 1.0945 1.399 1.0934 1.4036 1.5194 1.4229 1.0957 1.0963 1.1067 1.1067 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 2 2 2 3 3 9 1 1 1 4 4 8 1 1 1 5 5 24 2 2 6 3 3 3 6 6 26 4 4 5 4 4 10 2 2 2 28 28 29 1 1 1 31 31 32 7 7 12 6 6 12 10 10 11 10 10 15 7 7 16 13 13 16 14 14 15 13 13 19 15 15 20 17 17 20 18 18 19 18 18 18 41 41 42 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 9 23 9 23 23 4 8 22 8 22 22 5 24 25 24 25 25 6 7 7 6 26 27 26 27 27 5 11 11 10 14 14 28 29 30 29 30 30 31 32 33 32 33 33 12 13 13 12 34 34 11 35 35 15 17 17 16 36 36 16 18 18 15 37 37 19 38 38 20 21 21 20 39 39 19 40 40 41 42 43 42 43 43 110.3197 112.8989 106.5467 111.917 107.1774 107.6323 111.5239 112.9685 106.2272 110.1146 108.5075 107.2407 110.3754 110.0856 109.5392 109.8721 110.33 106.5669 120.5068 120.1432 119.3344 113.9919 108.9196 110.503 107.9508 109.3627 105.7534 123.0436 119.2648 117.6605 120.8384 121.3457 117.815 110.8312 111.4012 111.2051 107.876 107.1035 108.251 111.5844 110.4346 111.6719 107.708 107.843 107.4111 117.8552 120.3214 121.823 121.8668 118.5618 119.5714 120.8292 120.4125 118.7581 119.6467 122.1404 118.2128 122.0058 119.3318 118.6603 118.4109 120.5407 121.048 121.799 119.2605 118.9404 120.9639 120.3368 118.6993 118.9521 121.1016 119.9463 120.4254 119.9311 119.6435 120.905 119.5203 119.5747 111.7768 111.8322 110.6442 107.0979 107.6348 107.6385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3 3 3 9 9 9 23 23 23 2 2 2 9 9 9 23 23 23 2 2 2 3 3 3 23 23 23 1 1 8 8 22 22 1 1 1 4 4 4 22 22 22 1 1 1 24 24 24 25 25 25 2 2 7 7 2 2 6 6 3 3 26 26 27 27 4 4 5 5 4 4 14 14 4 4 10 10 7 7 13 13 7 7 12 12 6 6 34 34 10 10 17 17 10 10 15 15 7 7 36 36 13 13 18 18 13 13 16 16 13 13 38 38 15 15 21 21 15 15 15 20 20 20 17 17 39 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 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 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 6 6 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 4 8 22 4 8 22 4 8 22 5 24 25 5 24 25 5 24 25 31 32 33 31 32 33 31 32 33 6 7 6 7 6 7 28 29 30 28 29 30 28 29 30 6 26 27 6 26 27 6 26 27 5 11 5 11 10 14 10 14 4 11 4 11 4 11 12 34 12 34 12 13 12 13 16 36 16 36 11 35 11 35 15 17 15 17 10 35 10 35 16 18 16 18 19 38 19 38 15 37 15 37 14 37 14 37 20 21 20 21 20 39 20 39 19 40 19 40 41 42 43 41 42 43 18 40 18 52.3428 -72.3144 170.3879 178.3932 53.736 -63.5617 -63.6686 171.6742 54.3765 -62.4677 176.0724 59.2054 170.9312 49.4713 -67.3957 53.1485 -68.3114 174.8216 51.242 171.0088 -69.5411 176.4313 -63.802 55.6482 -66.0582 53.7085 173.1587 -23.8098 157.6397 102.4299 -76.1206 -140.4764 40.9731 176.7097 -63.1665 57.688 51.2883 171.4121 -67.7334 -66.5906 53.5331 174.3876 42.2102 -78.3977 165.8433 163.7968 43.1888 -72.5702 -78.9937 160.3983 44.6394 4.656 -177.4187 -176.7819 1.1434 177.5541 -2.7839 -1.0134 178.6486 -13.9484 168.095 107.1996 -70.7569 -138.196 43.8475 -0.4309 179.601 177.6056 -2.3625 0.1451 179.9289 -179.5286 0.2552 -179.6849 -0.2138 -0.013 179.4581 0.5859 -179.5725 -179.1944 0.6472 -0.2065 179.8496 179.5685 -0.3753 -0.4588 179.697 179.509 -0.3352 -0.0823 -179.8684 179.8638 0.0776 179.9598 -0.0625 0.0152 179.9929 -0.2861 179.6035 -179.7607 0.1289 0.33 -179.5599 -179.885 0.2251 -0.1117 179.8317 -179.8921 0.0512 -0.0737 179.9435 179.9482 -0.0345 0.0534 -179.974 -179.8906 0.082 -60.2861 59.7876 179.7716 119.6567 -120.2697 -0.2857 0.0388 -179.9339 -179.9784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.22469999999987 AuxInfo=1/0/N:9,21,8,19,20,17,3,5,11,12,16,14,1,18,2,6,15,13,10,7,4/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:43CCCC3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s2;s1;s7;s6;s10s11;s10;s7;s13;s14s15;s13;s15;s17;s18s19;s18;s2;s1;s3;s3;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.551614 0.000000 1.527674 2.529715 0.000000 2.559480 1.535349 2.954251 0.000000 2.503556 2.986971 1.522041 2.572170 0.000000 2.864708 2.535998 2.556412 1.410488 1.508733 0.000000 3.876650 2.593762 4.393101 1.439917 3.878452 2.467455 0.000000 2.580911 1.538938 3.159653 2.509592 3.824355 3.426943 3.264362 0.000000 1.529459 2.572896 2.513783 3.931470 3.856551 4.366197 5.132369 3.042395 0.000000 5.017035 3.899924 5.255864 2.486167 4.368813 2.863868 1.425692 4.522996 6.390019 0.000000 4.241842 3.817069 3.818771 2.418954 2.477359 1.393624 2.809204 4.602497 5.753616 2.455903 0.000000 5.116164 4.331697 4.976594 2.797181 3.775258 2.423118 2.419937 5.031954 6.603972 1.409975 1.391978 0.000000 6.322349 5.087761 6.671055 3.812140 5.813347 4.309013 2.494447 5.578051 7.620254 1.445151 3.783284 2.499346 0.000000 4.454695 3.000219 5.290773 2.499585 5.069247 3.772901 1.409695 3.414207 5.421473 2.418097 4.218245 3.694024 2.803511 0.000000 6.651770 5.269843 7.256768 4.304551 6.642227 5.153291 2.864638 5.627605 7.769522 2.468386 4.924149 3.773204 1.415266 2.420511 0.000000 5.840375 4.392103 6.654293 3.783519 6.317445 4.925534 2.458239 4.682543 6.781354 2.809815 5.082114 4.219291 2.425205 1.392928 1.390730 0.000000 7.545461 6.397919 7.738859 5.022809 6.703229 5.246153 3.822612 6.885117 8.908781 2.537362 4.395014 3.003056 1.420380 4.221342 2.405911 3.689221 0.000000 8.031125 6.633086 8.662291 5.710309 8.030868 6.534506 4.270418 6.916140 9.103643 3.766359 6.202141 4.954107 2.456262 3.697163 1.406149 2.414171 2.766079 0.000000 8.781114 7.556525 9.066116 6.267750 8.079259 6.607090 4.964241 7.968618 10.087702 3.816479 5.792814 4.400943 2.471053 5.061806 2.795228 4.185579 1.398292 2.396613 0.000000 8.995212 7.658568 9.476075 6.557318 8.665335 7.160484 5.145648 7.983160 10.175283 4.297063 6.570046 5.211730 2.852602 4.854140 2.434176 3.693504 2.409872 1.390431 1.385123 0.000000 8.722252 7.277936 9.525297 6.612262 9.077276 7.618566 5.208988 7.443973 9.615317 5.013797 7.469041 6.302541 3.844490 4.282640 2.545891 2.890636 4.264187 1.499250 3.742821 2.459649 0.000000 2.120011 1.096923 3.433003 2.151917 3.895048 3.343612 2.753091 2.152416 2.785410 4.142901 4.513182 4.817638 5.141064 2.710461 5.080498 4.032945 6.513402 6.372082 7.559928 7.500594 6.849546 0.000000 1.100065 2.156612 2.139635 2.807005 2.683329 3.011431 4.006288 3.498709 2.125265 5.045359 4.257117 5.103112 6.321138 4.610648 6.683162 5.935765 7.496874 8.040215 8.724159 8.964169 8.756059 2.367146 0.000000 2.173167 3.491408 1.096878 3.982723 2.146854 3.462968 5.420204 4.122504 2.702050 6.240942 4.612577 5.858140 7.667214 6.311976 8.282547 7.679793 8.694701 9.688142 10.038548 10.484965 10.553111 4.268945 2.513068 0.000000 2.171738 2.779623 1.096308 3.283865 2.156443 2.985967 4.650769 2.831222 2.813595 5.524177 4.186397 5.285925 6.903785 5.483337 7.451786 6.827405 7.974675 8.840208 9.281189 9.666719 9.672080 3.787239 3.060777 1.753499 0.000000 2.890759 3.607235 2.141001 3.170888 1.098174 2.115623 4.379889 4.691766 4.198569 4.765707 2.798277 4.081145 6.174984 5.571055 7.047129 6.777517 6.988792 8.411770 8.361058 8.994413 9.483719 4.326368 2.648057 2.351949 3.028783 0.000000 3.431755 3.859830 2.141237 3.359258 1.097033 2.145110 4.558143 4.403192 4.644660 4.847272 2.681993 4.039218 6.265425 5.813252 7.208086 7.002386 7.014782 8.568558 8.404977 9.098697 9.686909 4.851320 3.733077 2.554305 2.364227 1.766642 0.000000 3.536110 2.194552 4.135500 2.740493 4.556428 3.836935 2.989438 1.094872 4.049686 4.194560 4.798392 4.931194 5.030653 2.843012 4.910895 3.938795 6.345979 6.115982 7.314698 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8.416862 6.092306 6.802978 4.836036 4.324566 2.505936 0.000000 8.581175 7.181433 9.531520 6.682521 9.186206 7.761215 5.335437 7.454030 9.374931 5.319246 7.727929 6.658912 4.272712 4.277226 2.911945 2.967526 4.895007 2.186564 4.503337 3.269931 1.106738 6.581723 8.524885 10.533996 9.721438 9.532041 9.899300 6.635948 7.913006 8.272641 8.901042 10.310908 9.747476 8.730671 7.006062 4.736352 2.387658 5.971151 5.395051 3.496247 0.000000 8.679807 7.161134 9.492185 6.678991 9.204138 7.765532 5.331224 7.078420 9.448319 5.318709 7.733999 6.662066 4.272915 4.270698 2.909490 2.962320 4.897948 2.187213 4.507591 3.274029 1.106683 6.734475 8.843608 10.557326 9.479829 9.738261 9.792819 6.100556 7.549908 7.779158 9.064789 10.471390 9.626343 8.739777 7.009472 4.730731 2.384117 5.974595 5.400220 3.501740 1.780398 0.000000 9.874646 8.415944 10.656673 7.739160 10.179549 8.685791 6.312606 8.545686 10.762316 5.981614 8.429005 7.204962 4.675170 5.441173 3.490033 4.058849 4.861239 2.169452 4.036912 2.615359 1.102909 7.971036 9.888517 11.704720 10.754423 10.588580 10.756212 7.623893 9.094672 9.231084 10.383950 11.730733 11.051913 9.357184 7.332632 6.055432 3.672739 5.926597 4.705075 2.341701 1.783494 1.783493 0.000000 0.7311896 0.1754319 0.1457536 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= 247 248 248 248 248 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12827 LenP2D= 41031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.41D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 247 248 248 248 248 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -811.944915384286 -812.090428113827 -0.145512729541 -812.327474639587 -0.237046525760 -812.326363778941 0.001110860645 -812.335642084610 -0.009278305669 -812.336499377065 -0.000857292454 -812.336513997366 -0.000014620301 -812.336519840224 -0.000005842858 -812.336580877362 -0.000061037138 -812.336580889172 -0.000000011810 -812.336581165400 -0.000000276228 -812.336581365016 -0.000000199616 -812.336581376968 -0.000000011952 -812.336581377398 -0.000000000430 -812.336581377516 -0.000000000118 -812.336581377484 0.000000000032 -812.336581377 16 8.090885029260e+02 -5.057791476161e+03 1.850024846945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 4160749568 MDV= 3636123524 LenX= 3636123524 LenY= 3636058567 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20724996e-01 1.53371801e-01 -5.11006971e-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 6 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 -0.002827761 0.001068837 0.005114285 0.003792324 -0.004602534 -0.002951384 -0.000238464 -0.001976652 -0.000865018 -0.009839643 -0.000180508 -0.000885053 -0.003039358 -0.000147032 0.002201898 -0.008486106 0.016610175 -0.001614652 -0.013122071 -0.009713942 0.000478386 0.000020557 0.003996838 0.002328712 0.001140510 0.001674069 -0.001305844 -0.001305635 -0.009945606 0.000895497 0.018662483 -0.009444497 0.000837114 -0.000281466 -0.016680300 0.000163405 0.008163980 -0.011542343 0.000244367 0.015396357 0.028641117 -0.000498670 0.013568877 -0.004662988 0.000428073 -0.043566309 0.022399977 -0.001196415 -0.000538304 -0.013116638 0.000496120 0.030832424 0.006634736 -0.000166343 -0.011797335 -0.021970339 0.000886771 0.006803553 0.009503452 -0.000401721 0.000581273 0.005465153 -0.000207862 0.004510162 0.007040097 -0.002977531 0.003269911 -0.003128723 -0.006309356 -0.006565583 -0.000178984 -0.002477746 -0.000406657 0.003766823 0.006583883 -0.001463655 -0.005043500 -0.005917908 0.000426275 -0.007615987 0.002270326 0.006679025 0.000427588 0.000756534 -0.005113454 0.005512804 0.000353567 -0.002856414 -0.004799009 0.003302262 0.001489684 0.007719581 -0.002434239 -0.005529095 -0.001737413 -0.003504103 -0.001515787 0.002046908 0.006431701 -0.003275484 -0.005242223 0.000441972 0.007046984 -0.002045644 0.000282547 -0.006551331 0.001837002 -0.000237844 0.005274750 0.002670056 -0.000251773 -0.005162839 -0.004755229 0.000169915 0.003185517 -0.005838221 0.000264150 0.005293219 0.004396586 -0.000170859 -0.003366042 0.007557771 -0.003654772 -0.003381312 0.007884758 0.002981211 0.004092240 -0.002486014 0.000116400 0.043566309 0.008193252 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -812.351187571279 -812.351195002249 -0.000007430970 -812.351194914809 0.000000087441 -812.351195030168 -0.000000115359 -812.351195035425 -0.000000005256 -812.351195036114 -0.000000000690 -812.351195036237 -0.000000000123 -812.351195036218 0.000000000019 -812.351195036 8 8.079309798738e+02 -5.025331023087e+03 1.834471178763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 4160749568 MDV= 3636123524 LenX= 3636123524 LenY= 3636058567 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 -9.912046 -9.911599 -9.910159 -9.909064 -9.908058 -9.905377 -9.905035 -9.903029 -9.900383 -9.899017 -9.898525 -9.898167 -9.897343 -9.897158 -9.896798 -9.895966 -9.895080 -9.890511 -9.888121 -9.880000 -9.879101 -0.797427 -0.775665 -0.745331 -0.728052 -0.706667 -0.694427 -0.679809 -0.656907 -0.647839 -0.626648 -0.613535 -0.589222 -0.561832 -0.558441 -0.541091 -0.532572 -0.507869 -0.475566 -0.462609 -0.457982 -0.445635 -0.424928 -0.418544 -0.398637 -0.394190 -0.388963 -0.382711 -0.375520 -0.373524 -0.367387 -0.361289 -0.354945 -0.348071 -0.346531 -0.342899 -0.335393 -0.333330 -0.329190 -0.323321 -0.319322 -0.304910 -0.300858 -0.294035 -0.291971 -0.279993 -0.274317 -0.268617 -0.259041 -0.258205 -0.236612 -0.223927 -0.190758 -0.184056 -0.065684 -0.053477 -0.023524 0.005555 0.036636 0.080087 0.086645 0.090623 0.092489 0.098346 0.101236 0.106359 0.117252 0.124555 0.131872 0.136814 0.139285 0.143765 0.146398 0.152171 0.154503 0.156236 0.161362 0.162381 0.164756 0.167429 0.175337 0.176130 0.181072 0.185051 0.192702 0.199140 0.204034 0.209790 0.214671 0.223476 0.227095 0.233614 0.239204 0.241143 0.246379 0.250072 0.260719 0.262170 0.268372 0.275821 0.279076 0.284344 0.295876 0.301067 0.302328 0.305331 0.311328 0.320090 0.322652 0.328277 0.334015 0.336715 0.345135 0.349248 0.354534 0.356887 0.361962 0.369688 0.376493 0.379627 0.387257 0.393824 0.398068 0.399083 0.401114 0.406097 0.408999 0.410287 0.416484 0.419331 0.427345 0.436678 0.441251 0.446606 0.452282 0.466192 0.469912 0.479797 0.482433 0.486809 0.502398 0.505935 0.515620 0.532409 0.533960 0.537297 0.550813 0.566004 0.570076 0.586544 0.594191 0.599550 0.620163 0.625052 0.632203 0.637201 0.659312 0.666825 0.669996 0.675323 0.681251 0.726696 0.740887 0.757262 0.798401 0.827343 0.849366 0.862703 0.878910 0.889582 0.905309 0.926236 0.938165 0.942671 0.957011 0.971684 0.976921 0.985984 0.998159 1.000646 1.023317 1.038527 1.039554 1.065734 1.077792 1.083642 1.087847 1.091050 1.104138 1.114669 1.127103 1.144602 1.161425 1.162519 1.181043 1.185342 1.201096 1.208055 1.229274 1.244572 1.260324 1.269189 1.286912 1.298930 1.338267 1.370637 1.379200 1.384745 1.427083 1.467923 1.489370 1.514432 1.545145 22.295686 22.474954 22.527000 22.545213 22.587461 22.613684 22.618717 22.623478 22.639530 22.643330 22.668176 22.675296 22.698952 22.716496 22.717366 22.733704 22.774839 22.781211 22.801609 22.809179 22.848254 15.953334 15.954996 15.953064 15.953094 15.953129 15.953530 15.953840 15.957768 15.955188 15.952947 15.953418 15.958794 15.953947 15.954615 15.953278 15.953709 15.956641 15.955721 15.957280 15.956649 15.956342 1.453736 1.434310 1.411243 1.493219 1.506353 1.467490 1.518741 1.579934 1.584076 1.486557 1.504360 1.401185 1.417504 1.462929 1.431786 1.431073 1.471161 1.393774 1.345769 1.100786 1.198258 1.070109 1.249723 1.254815 1.222210 1.182179 0.955121 1.235090 0.916730 1.279826 1.225393 1.378558 1.079297 1.149540 1.261337 1.203332 1.096993 1.147087 1.141950 1.283284 1.248897 1.293640 1.074056 1.461231 1.460769 1.112339 1.135948 1.495326 1.399847 1.151019 1.179620 1.247225 1.227472 1.392519 1.407414 1.396269 1.533195 1.523983 1.148825 1.456784 1.134334 1.075183 1.192466 1.153578 1.122756 1.163457 1.117662 1.119521 1.055781 1.112783 1.099373 1.118579 1.068291 1.294843 1.172393 1.485219 1.428082 1.357714 1.217836 0.945241 1.061658 1.069186 1.252111 1.168921 1.259802 1.305569 1.295873 1.260312 1.345480 1.168797 1.455188 1.276690 1.497547 1.634649 1.348339 1.442513 1.246985 1.475561 1.282992 1.520194 1.419802 1.369014 1.550108 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0.90273 0.90952 0.76780 -0.07540 -0.03109 0.21799 1.17425 0.81415 0.72117 0.65616 0.86218 0.89808 0.91862 0.11186 0.17631 0.22567 1.17438 0.81380 0.75146 0.44180 0.90354 0.92118 0.75980 -0.06131 -0.25185 0.22100 1.17433 0.81371 0.74661 0.51242 0.91850 0.91251 0.77675 -0.15136 -0.17536 0.22345 1.17425 0.81425 0.72168 0.72243 0.92804 0.91104 0.86559 0.25037 0.24389 0.14565 1.17425 0.81428 0.72276 0.72050 0.89548 0.89152 0.91881 0.20715 0.19093 0.24303 1.17433 0.81372 0.74787 0.48669 0.90947 0.92038 0.77695 -0.15108 -0.12818 0.21753 1.17436 0.81396 0.74717 0.57091 0.92777 0.92977 0.76356 0.09359 0.16071 0.25605 1.17434 0.81395 0.74707 0.56945 0.93532 0.92604 0.76458 0.13958 0.11620 0.24707 1.17434 0.81372 0.74948 0.47930 0.91318 0.91822 0.77074 -0.10265 -0.13807 0.22139 1.17435 0.81390 0.74805 0.56842 0.94126 0.92224 0.75876 0.15974 0.13684 0.25636 1.17433 0.81376 0.74880 0.50141 0.91681 0.91354 0.78112 -0.06882 -0.23847 0.21184 1.17435 0.81390 0.74639 0.58678 0.93101 0.93194 0.75870 0.12877 0.15438 0.26235 1.17435 0.81400 0.74935 0.55224 0.92198 0.93409 0.76733 0.05199 0.16834 0.25099 1.17440 0.81386 0.75484 0.40385 0.91313 0.90449 0.75619 -0.20114 -0.04997 0.21290 1.17440 0.81409 0.75280 0.53077 0.92971 0.92410 0.75391 0.05655 0.07612 0.24868 1.17439 0.81403 0.75138 0.55956 0.93332 0.91381 0.76697 0.18731 0.10543 0.25834 1.17419 0.81428 0.72178 0.73619 0.92425 0.88549 0.92259 0.26136 0.17601 0.22242 0.51832 0.27013 0.51632 0.27398 0.51470 0.28026 0.51469 0.27651 0.51112 0.26473 0.51339 0.26454 0.51213 0.24348 0.51314 0.25993 0.51193 0.26191 0.51108 0.27517 0.51140 0.27045 0.51192 0.26728 0.51709 0.25320 0.51993 0.25899 0.51957 0.24184 0.51878 0.24109 0.51998 0.25793 0.51662 0.25953 0.51714 0.25100 0.50830 0.25984 0.50839 0.25956 0.51244 0.24996 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 C 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 -0.031948 -0.188124 -0.470750 0.083206 -0.558445 0.326200 0.248415 -0.777185 -0.778704 0.232317 -0.437841 -0.433590 0.200346 -0.479922 0.245676 -0.488560 -0.384647 0.317437 -0.261132 -0.464530 -0.838553 0.211545 0.209703 0.205038 0.208804 0.224155 0.222068 0.244399 0.226925 0.226163 0.213747 0.218149 0.220808 0.229710 0.221084 0.238589 0.240130 0.222082 0.223851 0.231860 0.231859 0.232057 0.237606 0.00000 -3.21994739e-01 1.69896963e-01 -4.94280939e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8184 0.4318 -0.1256 0.9339 -110.9844 -113.5138 -131.1366 2.5009 0.5889 -0.7000 7.5605 5.0311 -12.5917 2.5009 0.5889 -0.7000 72.9982 -32.5803 -4.1130 27.9359 -9.4401 -4.7671 -3.1782 -2.3534 -1.5717 -1.7523 -7548.0000 -1850.7671 -317.0844 71.6681 24.6185 17.4156 -17.3710 3.3918 -6.4067 -1572.6259 -1439.2952 -398.9885 -3.4499 1.9214 13.8772 0 -812.351195 7.739E-9 2.22E-5 5.6210779,3.7405061,-9.3615839,1.8593379,0.4378372,-0.5204317 C01 [X(C21H22)] -0.3219947 0.169897 -0.0494281 @ -0.000003578 -0.000016827 0.000023185 0.000001737 0.000015082 0.000008481 -0.000005024 0.000019171 -0.000000730 -0.000012661 -0.000034119 -0.000041400 0.000015191 -0.000008421 0.000023620 0.000031414 -0.000032155 0.000013846 -0.000058829 0.000087831 0.000010924 0.000005881 -0.000014168 -0.000014415 -0.000007951 0.000005095 -0.000002481 0.000025557 -0.000065141 0.000007897 -0.000007324 0.000040639 0.000003441 0.000023692 0.000027914 -0.000016176 -0.000005671 -0.000070921 -0.000007741 0.000016955 -0.000022606 0.000004076 0.000026017 0.000097985 0.000001775 -0.000051780 -0.000043203 0.000004536 -0.000024608 0.000037349 -0.000001401 0.000039212 -0.000025331 0.000003115 -0.000003912 0.000035200 -0.000003198 -0.000010381 -0.000012860 -0.000001283 0.000000778 0.000020857 0.000007361 0.000017653 0.000005645 -0.000005618 0.000001633 -0.000012139 -0.000017182 -0.000013156 -0.000015170 -0.000003514 0.000017183 0.000002939 0.000012842 -0.000006520 0.000009827 -0.000032493 0.000004812 -0.000022791 -0.000023728 0.000008017 -0.000002449 0.000013301 -0.000006062 0.000003910 0.000011487 -0.000009165 -0.000017328 0.000010250 0.000005680 0.000005557 0.000000183 -0.000010406 -0.000017283 -0.000012093 -0.000007157 -0.000008958 0.000006490 0.000008464 -0.000014292 0.000004070 0.000023440 -0.000006201 0.000001463 -0.000004493 0.000013138 0.000000383 -0.000000444 0.000010111 0.000001370 -0.000009201 -0.000008984 -0.000001418 0.000002522 -0.000008157 -0.000001444 0.000007113 0.000019402 0.000001134 -0.000017251 0.000013869 0.000006092 -0.000018570 0.000013782 -0.000001826 0.000011194 -0.000005797 0.000006818 252.22469999999987 AuxInfo=1/0/N:9,21,8,19,20,17,3,5,11,12,16,14,1,18,2,6,15,13,10,7,4/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:43CCCC3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s2;s1;s7;s6;s10s11;s10;s7;s13;s14s15;s13;s15;s17;s18s19;s18;s2;s1;s3;s3;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000053010 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.22469999999987 0 1 AuxInfo=1/0/N:9,21,8,19,20,17,3,5,11,12,16,14,1,18,2,6,15,13,10,7,4/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:43CCCC3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s2;s1;s7;s6;s10s11;s10;s7;s13;s14s15;s13;s15;s17;s18s19;s18;s2;s1;s3;s3;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22340.inp" -scrdir="/scratch/" chk=000053010-Freq.chk nprocshared=8 mem=31GB #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 000053010 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 12 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 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000096 0.000022 0.010742 0.001972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.193816e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1570.5776572908 254 592 254 74 74 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 43 43 43 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 0 252.22469999999987 AuxInfo=1/0/N:9,21,8,19,20,17,3,5,11,12,16,14,1,18,2,6,15,13,10,7,4/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:43CCCC3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s2;s1;s7;s6;s10s11;s10;s7;s13;s14s15;s13;s15;s17;s18s19;s18;s2;s1;s3;s3;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.559905 0.000000 1.545519 2.548787 0.000000 2.560338 1.537088 2.948126 0.000000 2.534066 3.026031 1.540938 2.582952 0.000000 2.887953 2.560402 2.572730 1.411028 1.526818 0.000000 3.884000 2.587977 4.394650 1.448666 3.896466 2.468293 0.000000 2.599515 1.558013 3.195287 2.537162 3.898234 3.487612 3.266869 0.000000 1.543491 2.586381 2.559654 3.943779 3.910000 4.407513 5.143159 3.054652 0.000000 5.050574 3.919449 5.281230 2.515506 4.403865 2.880179 1.443849 4.551920 6.428478 0.000000 4.302453 3.866241 3.872361 2.449223 2.528473 1.427648 2.818804 4.680233 5.830747 2.454832 0.000000 5.185536 4.390397 5.033694 2.853962 3.831818 2.466632 2.460196 5.109368 6.684590 1.428466 1.394345 0.000000 6.367135 5.112830 6.713862 3.856901 5.871464 4.348019 2.525796 5.602418 7.663098 1.467951 3.805946 2.531164 0.000000 4.449756 2.975823 5.294413 2.525327 5.106735 3.801813 1.447891 3.371824 5.400703 2.476298 4.266233 3.773107 2.860595 0.000000 6.695126 5.292093 7.303766 4.359361 6.712678 5.206300 2.910765 5.635889 7.801408 2.516650 4.971257 3.834770 1.443187 2.469795 0.000000 5.825173 4.357392 6.648712 3.796838 6.346452 4.943944 2.475826 4.626649 6.746826 2.856289 5.115889 4.284116 2.479992 1.382544 1.443853 0.000000 7.578551 6.416451 7.762139 5.051434 6.732976 5.258530 3.845158 6.909948 8.945666 2.536378 4.376079 2.981935 1.429984 4.289945 2.465541 3.778334 0.000000 8.111358 6.692817 8.745622 5.801663 8.135817 6.621300 4.353141 6.958696 9.170441 3.842428 6.276257 5.036218 2.505819 3.783790 1.442456 2.512711 2.852248 0.000000 8.813881 7.573722 9.089564 6.297477 8.110065 6.620292 4.987475 7.987537 10.121940 3.815150 5.774708 4.380740 2.461824 5.126842 2.832945 4.276564 1.398992 2.458879 0.000000 9.045514 7.690124 9.522929 6.610002 8.726281 7.202538 5.189131 8.006751 10.220023 4.323028 6.589340 5.233062 2.855287 4.921444 2.451693 3.780768 2.449064 1.403567 1.422882 0.000000 8.789385 7.326340 9.599325 6.699514 9.178853 7.704053 5.290900 7.466987 9.661179 5.095740 7.549841 6.395675 3.903474 4.354641 2.579417 2.972665 4.371497 1.519378 3.847968 2.531323 0.000000 2.151986 1.109327 3.474325 2.162350 3.942954 3.368407 2.744643 2.163916 2.812630 4.154258 4.557266 4.869437 5.149568 2.665033 5.080622 3.973880 6.521332 6.408702 7.564923 7.514693 6.873071 0.000000 1.112138 2.158310 2.154234 2.790205 2.680482 3.000494 4.002303 3.520504 2.158504 5.061828 4.286295 5.147015 6.352723 4.607493 6.720346 5.922199 7.513419 8.114577 8.742535 9.004707 8.822692 2.393665 0.000000 2.188528 3.513436 1.107139 3.994142 2.181761 3.501601 5.441892 4.148461 2.730542 6.292093 4.695474 5.943468 7.736628 6.329457 8.351765 7.689901 8.746475 9.793863 10.089979 10.557456 10.645088 4.315260 2.544586 0.000000 2.181799 2.775944 1.107538 3.252646 2.187921 2.992668 4.617049 2.837473 2.863796 5.514995 4.223406 5.316261 6.907656 5.445368 7.455611 6.778318 7.961946 8.879136 9.266273 9.671455 9.700136 3.806287 3.076470 1.775291 0.000000 2.922396 3.648446 2.172126 3.196347 1.110730 2.147147 4.417583 4.766452 4.245173 4.824582 2.871461 4.161263 6.257844 5.626384 7.140233 6.826719 7.043974 8.538948 8.416738 9.079169 9.605690 4.374526 2.642325 2.404056 3.076324 0.000000 3.489629 3.924856 2.190332 3.380629 1.107809 2.163328 4.577621 4.516202 4.736995 4.869861 2.706037 4.068151 6.312483 5.861145 7.275754 7.039512 7.023554 8.668399 8.415428 9.146884 9.789743 4.921603 3.750164 2.613037 2.444403 1.768928 0.000000 3.554624 2.206561 4.140311 2.726026 4.577092 3.834493 2.944224 1.103801 4.090930 4.157370 4.795916 4.930093 4.991311 2.777205 4.872268 3.859059 6.306406 6.116825 7.275213 7.192078 6.564491 2.552186 4.347689 5.155998 3.770604 5.462863 5.139299 0.000000 2.896809 2.214598 3.688146 3.503809 4.682745 4.466502 4.208603 1.104881 2.757983 5.559793 5.727286 6.179065 6.539706 4.062282 6.414478 5.258543 7.888730 7.676474 8.908406 8.813620 8.011417 2.475706 3.839115 4.459296 3.309771 5.477280 5.330650 1.785455 0.000000 2.850981 2.211993 2.878673 2.863322 3.584337 3.405917 3.756700 1.104713 3.360889 4.842726 4.545224 5.141987 5.986589 4.153887 6.215355 5.377997 7.181126 7.550708 8.324555 8.484370 8.179211 3.095592 3.878192 3.804881 2.189888 4.587303 3.959633 1.776516 1.790440 0.000000 2.205546 2.795344 3.528375 4.247416 4.731208 4.974721 5.229459 3.274295 1.106849 6.596822 6.370258 7.054610 7.699269 5.207974 7.648112 6.474795 9.043528 8.948715 10.129405 10.085506 9.286406 2.577057 2.555420 3.781887 3.846899 5.009273 5.646754 4.154614 2.782052 3.875403 0.000000 2.190401 3.537767 2.846175 4.743854 4.197859 4.976695 6.014028 4.115064 1.106070 7.224045 6.363865 7.338997 8.508119 6.370344 8.725482 7.718087 9.741987 10.105680 10.954953 11.116374 10.633767 3.761196 2.456496 2.570327 3.303068 4.317771 4.968601 5.171239 3.831156 4.291808 1.786969 0.000000 2.205728 2.938662 2.800567 4.324733 4.272024 4.788828 5.506044 2.822372 1.105643 6.797964 6.205686 7.061063 8.020618 5.723894 8.133869 7.057062 9.308317 9.491924 10.475991 10.556152 9.951411 3.331311 3.095101 2.998429 2.663598 4.812920 4.920545 3.880873 2.328385 2.919537 1.788161 1.782610 0.000000 4.908062 4.735348 4.190735 3.434859 2.689767 2.177353 3.916270 5.526932 6.415749 3.446109 1.097484 2.158487 4.687527 5.363692 5.947111 6.187892 5.019801 7.190143 6.403966 7.362401 8.522988 5.493837 4.850690 4.830696 4.553639 2.848486 2.506884 5.732751 6.552446 5.242040 7.067999 6.811558 6.777111 0.000000 6.235976 5.483095 5.984259 3.946816 4.674516 3.444478 3.461778 6.160567 7.748811 2.194887 2.146362 1.093446 2.772814 4.665704 4.205613 4.948183 2.656233 5.188413 3.998168 5.086618 6.650046 5.949022 6.154642 6.838811 6.254587 4.911011 4.747843 5.928967 7.240717 6.136876 8.136606 8.367176 8.122234 2.462042 0.000000 4.046348 2.587103 5.107173 2.751847 5.237836 4.153732 2.200754 2.857865 4.730144 3.469218 4.911277 4.655303 3.953894 1.093503 3.449460 2.134798 5.382930 4.646783 6.186731 5.879217 4.952536 2.019434 4.290095 6.091285 5.227581 5.775641 6.071327 2.355808 3.302330 3.827470 4.391653 5.741219 5.021858 5.992642 5.620968 0.000000 6.430673 4.960408 7.393045 4.666561 7.246224 5.906842 3.460144 5.090360 7.161533 3.950719 6.179278 5.378344 3.469380 2.142098 2.193635 1.094495 4.654807 2.731619 4.912809 4.126291 2.580599 4.410587 6.548095 8.414122 7.490569 7.730166 7.980918 4.271542 5.534064 5.938561 6.743017 8.156685 7.439345 7.259633 6.030367 2.441981 0.000000 7.684628 6.672703 7.671861 5.201018 6.487032 5.109124 4.213951 7.228343 9.131144 2.779364 3.995620 2.658679 2.195439 4.953084 3.465241 4.670014 1.093438 3.945310 2.149874 3.431173 5.464355 6.915279 7.593284 8.599251 7.893728 6.740625 6.646575 6.736050 8.265372 7.365962 9.345958 9.854231 9.500502 4.429091 1.967333 6.035826 5.620765 0.000000 9.735567 8.548692 9.917126 7.211962 8.842642 7.394721 5.963590 8.974938 11.087287 4.699046 6.408765 5.029120 3.453143 6.198062 3.928657 5.372299 2.165074 3.444432 1.095734 2.183459 4.714138 8.586708 9.639289 10.891649 10.098420 9.107052 9.063908 8.280139 9.924440 9.248213 11.137300 11.890509 11.445164 6.898881 4.437832 7.266464 5.991608 2.470819 0.000000 10.103793 8.730814 10.610183 7.689699 9.822509 8.298853 6.260219 9.006193 11.245656 5.419327 7.669602 6.303342 3.951524 5.898531 3.448447 4.672776 3.436112 2.165257 2.183203 1.096328 2.726429 8.509647 10.056229 11.646873 10.747789 10.166912 10.237040 8.152410 9.775424 9.501731 11.067910 12.152480 11.575254 8.416861 6.092306 6.802978 4.836036 4.324566 2.505936 0.000000 8.581175 7.181433 9.531519 6.682522 9.186206 7.761215 5.335437 7.454030 9.374931 5.319245 7.727928 6.658911 4.272712 4.277225 2.911945 2.967526 4.895007 2.186564 4.503337 3.269931 1.106738 6.581722 8.524885 10.533996 9.721438 9.532041 9.899300 6.635947 7.913006 8.272641 8.901042 10.310908 9.747476 8.730671 7.006062 4.736353 2.387658 5.971151 5.395050 3.496248 0.000000 8.679807 7.161134 9.492185 6.678991 9.204138 7.765532 5.331224 7.078420 9.448318 5.318708 7.733999 6.662066 4.272915 4.270697 2.909490 2.962320 4.897947 2.187213 4.507591 3.274030 1.106683 6.734474 8.843608 10.557325 9.479829 9.738261 9.792819 6.100555 7.549908 7.779158 9.064788 10.471390 9.626342 8.739777 7.009472 4.730731 2.384117 5.974596 5.400220 3.501741 1.780399 0.000000 9.874646 8.415944 10.656673 7.739161 10.179550 8.685792 6.312606 8.545686 10.762316 5.981614 8.429005 7.204962 4.675170 5.441173 3.490034 4.058849 4.861239 2.169452 4.036912 2.615360 1.102909 7.971036 9.888518 11.704720 10.754423 10.588581 10.756212 7.623893 9.094672 9.231085 10.383950 11.730733 11.051913 9.357184 7.332632 6.055433 3.672739 5.926597 4.705075 2.341702 1.783495 1.783493 0.000000 C21H22 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 0 252.22469999999987 AuxInfo=1/0/N:9,21,8,19,20,17,3,5,11,12,16,14,1,18,2,6,15,13,10,7,4/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:43CCCC3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s2;s1;s7;s6;s10s11;s10;s7;s13;s14s15;s13;s15;s17;s18s19;s18;s2;s1;s3;s3;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7311895 0.1754319 0.1457536 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= 14535 NPrTT= 73660 LenC2= 12827 LenP2D= 41031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.41D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 248 248 248 248 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -811.990342088327 -812.122881150952 -0.132539062625 -812.342079503074 -0.219198352122 -812.340638913793 0.001440589281 -812.349494701200 -0.008855787407 -812.351116754920 -0.001622053720 -812.351135460941 -0.000018706021 -812.351143841163 -0.000008380222 -812.351193932685 -0.000050091523 -812.351193769139 0.000000163546 -812.351194256224 -0.000000487084 -812.351194405695 -0.000000149471 -812.351194422103 -0.000000016408 -812.351194422625 -0.000000000523 -812.351194422713 -0.000000000088 -812.351194422731 -0.000000000018 -812.351194423 16 8.079309838841e+02 -5.025331003985e+03 1.834471168388e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532917029. IVT= 216164 IEndB= 216164 NGot= 4160749568 MDV= 3636123100 LenX= 3636123100 LenY= 3636058143 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713482. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 8.98D+02 2.04D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.81D+02 2.09D+00. 129 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 8.84D-01 6.15D-02. 129 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 2.47D-04 1.20D-03. 71 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 3.80D-08 1.46D-05. 6 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 5.83D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 4.46D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 595 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.661 9.977 238.472 -0.881 2.212 119.494 656.362 29.592 505.214 -1.735 10.185 200.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3131.100S 2017-05-18T02:41:51.000+02:00 -9.91205 -9.91160 -9.91016 -9.90906 -9.90806 -9.90538 -9.90504 -9.90303 -9.90038 -9.89902 -9.89852 -9.89817 -9.89734 -9.89716 -9.89680 -9.89597 -9.89508 -9.89051 -9.88812 -9.88000 -9.87910 -0.79743 -0.77567 -0.74533 -0.72805 -0.70667 -0.69443 -0.67981 -0.65691 -0.64784 -0.62665 -0.61353 -0.58922 -0.56183 -0.55844 -0.54109 -0.53257 -0.50787 -0.47557 -0.46261 -0.45798 -0.44563 -0.42493 -0.41854 -0.39864 -0.39419 -0.38896 -0.38271 -0.37552 -0.37352 -0.36739 -0.36129 -0.35495 -0.34807 -0.34653 -0.34290 -0.33539 -0.33333 -0.32919 -0.32332 -0.31932 -0.30491 -0.30086 -0.29404 -0.29197 -0.27999 -0.27432 -0.26862 -0.25904 -0.25820 -0.23661 -0.22393 -0.19076 -0.18406 -0.06568 -0.05348 -0.02352 0.00555 0.03664 0.08009 0.08665 0.09062 0.09249 0.09835 0.10124 0.10636 0.11725 0.12455 0.13187 0.13681 0.13928 0.14377 0.14640 0.15217 0.15450 0.15624 0.16136 0.16238 0.16476 0.16743 0.17534 0.17613 0.18107 0.18505 0.19270 0.19914 0.20403 0.20979 0.21467 0.22348 0.22710 0.23361 0.23921 0.24114 0.24638 0.25007 0.26072 0.26217 0.26837 0.27582 0.27908 0.28435 0.29588 0.30107 0.30233 0.30533 0.31133 0.32009 0.32265 0.32828 0.33401 0.33672 0.34514 0.34925 0.35454 0.35689 0.36196 0.36969 0.37649 0.37963 0.38726 0.39382 0.39807 0.39908 0.40112 0.40610 0.40900 0.41029 0.41648 0.41933 0.42734 0.43668 0.44125 0.44661 0.45228 0.46619 0.46991 0.47980 0.48243 0.48681 0.50240 0.50594 0.51562 0.53241 0.53396 0.53730 0.55081 0.56600 0.57008 0.58654 0.59419 0.59955 0.62017 0.62505 0.63220 0.63720 0.65931 0.66682 0.67000 0.67532 0.68125 0.72670 0.74089 0.75726 0.79840 0.82734 0.84937 0.86270 0.87891 0.88958 0.90531 0.92624 0.93817 0.94267 0.95701 0.97168 0.97692 0.98598 0.99816 1.00065 1.02332 1.03853 1.03955 1.06573 1.07779 1.08364 1.08785 1.09105 1.10414 1.11467 1.12710 1.14460 1.16143 1.16252 1.18105 1.18534 1.20110 1.20805 1.22928 1.24457 1.26032 1.26919 1.28691 1.29893 1.33827 1.37064 1.37920 1.38474 1.42708 1.46792 1.48937 1.51443 1.54515 22.29569 22.47495 22.52700 22.54521 22.58746 22.61368 22.61872 22.62348 22.63953 22.64333 22.66818 22.67530 22.69895 22.71650 22.71737 22.73370 22.77484 22.78121 22.80161 22.80918 22.84825 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 C 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 -0.031980 -0.188056 -0.470756 0.083161 -0.558450 0.326215 0.248441 -0.777182 -0.778700 0.232321 -0.437847 -0.433591 0.200343 -0.479911 0.245658 -0.488554 -0.384642 0.317440 -0.261133 -0.464529 -0.838548 0.211531 0.209707 0.205042 0.208806 0.224156 0.222068 0.244398 0.226919 0.226161 0.213746 0.218149 0.220806 0.229708 0.221085 0.238583 0.240127 0.222079 0.223853 0.231861 0.231856 0.232055 0.237604 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C C C C C C C C C 0.177727 0.023475 -0.056908 0.083161 -0.112225 0.326215 0.248441 -0.079704 -0.125999 0.232321 -0.208139 -0.212506 0.200343 -0.241328 0.245658 -0.248427 -0.162563 0.317440 -0.037280 -0.232667 -0.137033 0.00000 3.22236904e-01 -1.69064945e-01 -5.08078357e-02 3.64661260e+02 9.97726958e+00 2.38471567e+02 -8.80884946e-01 2.21170667e+00 1.19493734e+02 -12.9940 -5.0839 -0.0002 -0.0001 0.0005 7.1759 42.3939 56.3606 91.8478 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.3559 56.3573 91.8478 101.9494 131.5967 169.1771 175.8838 184.1398 198.8508 204.8842 235.8683 248.7014 255.3514 272.8050 303.7425 306.1338 330.5365 342.5492 391.5701 430.1438 451.0212 459.9883 487.4177 512.4185 522.4157 527.5349 534.9892 562.9056 588.1673 599.1405 613.1885 635.4289 674.5967 731.9084 760.5281 763.3971 776.7690 800.4027 819.1401 830.2974 836.4282 847.7810 865.9104 894.4272 900.3566 904.4180 947.4393 960.9554 963.6030 976.6032 978.7982 984.1211 1005.7116 1028.1260 1043.5880 1044.8032 1057.5526 1088.7444 1103.0696 1106.5666 1130.3801 1159.9023 1179.1929 1183.3249 1190.9550 1204.3135 1215.3004 1239.0856 1248.1584 1251.0216 1259.2298 1271.4232 1298.7276 1305.0509 1322.9555 1329.2803 1339.6107 1366.9061 1369.4523 1384.1812 1386.4021 1391.7744 1395.3201 1403.7587 1406.5478 1448.8883 1451.5135 1462.4273 1467.0274 1471.6707 1473.4273 1477.9098 1481.7888 1487.4230 1494.6403 1498.1917 1534.7206 1580.2237 1605.0841 1613.2009 1622.0681 2947.8443 2953.1722 2969.8274 2971.9385 2972.7719 2981.6565 2986.0436 3010.3259 3038.4929 3046.8997 3061.4324 3068.8714 3079.0495 3081.8568 3084.1511 3112.4798 3122.1599 3139.6285 3141.3207 3157.2082 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