Gaussian 09 GINC-KIMIK2026 CBGUSER 000138299 EM64L-G09RevD.01 12-Jul-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 192.17119999999994 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,5,6,1,2,3,4,7,8,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.2,2.2,3.2,4.2,15.2,16.2/rA:38CCCCCCCCCCC2C2C2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8s11;s9;s10;s13;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6141.inp" -scrdir="/scratch/" chk=000138299.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138299 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 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 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 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 (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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 14 15 16 3 5 17 18 4 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 12 15 16 37 38 1.5347 1.5327 1.0955 1.0973 1.5332 1.5326 1.0949 1.0968 1.5307 1.0972 1.0981 1.5303 1.0968 1.0976 1.5305 1.0968 1.0963 1.5298 1.0968 1.0975 1.4687 1.096 1.0963 1.4692 1.096 1.0963 1.4698 1.0963 1.0961 1.4702 1.0965 1.0961 1.201 1.2004 1.2006 1.065 1.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 17 4 4 4 6 6 19 1 1 1 7 7 21 2 2 2 8 8 23 1 1 1 9 9 25 2 2 2 10 10 27 3 3 3 11 11 29 4 4 4 12 12 31 5 5 5 13 13 33 6 6 6 14 14 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 113.3906 108.9213 108.774 109.4936 109.0973 106.962 111.2077 109.6548 109.4777 109.6482 109.5012 107.2659 115.2863 108.9735 108.4876 108.1804 109.0983 106.4618 112.8874 109.5276 109.1915 108.6735 109.4629 106.9215 112.6249 109.4143 109.2682 108.6506 109.8373 106.8786 112.8089 109.5342 109.2263 108.6867 109.4872 106.9251 112.2067 109.1217 109.3543 109.642 109.4738 106.8978 112.1838 109.0382 109.5366 109.5272 109.5512 106.8581 112.1661 109.5975 108.9947 109.5993 109.4992 106.8375 112.2649 109.5395 109.0303 109.5202 109.489 106.8468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 7 8 9 10 13 14 7 8 9 10 13 14 11 12 13 14 15 16 11 12 13 14 15 16 12 11 15 16 37 38 12 11 15 16 37 38 9 10 7 7 2 1 9 10 7 7 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.3109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.9801 180.2252 180.0046 179.8036 180.1836 179.2592 179.7603 180.1467 180.0918 180.0503 179.8992 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 5 5 5 17 17 17 18 18 18 3 3 3 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 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 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 7 21 22 7 21 22 7 21 22 9 25 26 9 25 26 9 25 26 8 23 24 8 23 24 8 23 24 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 4 31 32 4 31 32 4 31 32 176.1953 54.371 -61.1548 -61.6219 176.5538 61.028 54.626 -67.1983 177.2759 -176.4164 -55.4703 61.2296 61.7196 -177.3344 -60.6344 -55.0282 65.9178 -177.3822 -178.4307 -57.2012 59.571 60.1313 -178.6392 -61.8669 -57.296 63.9335 -179.2942 178.4749 57.2764 -59.5239 -60.0833 178.7182 61.9179 57.3539 -63.8445 179.3552 58.0765 179.7993 -63.5949 -179.6732 -57.9504 58.6554 -64.247 57.4758 174.0816 -59.2215 179.2737 62.6602 179.0657 57.561 -59.0525 62.6239 -58.8808 -175.4943 -59.5752 62.3985 178.9968 179.0431 -58.9831 57.6151 62.4578 -175.5685 -58.9702 59.4412 -62.4576 -179.0546 -178.8799 59.2213 -57.3757 -62.4129 175.6883 59.0913 45.8268 167.1543 -75.4457 -75.1695 46.1581 163.5581 167.2606 -71.4118 45.9882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9110 LenP2D= 29249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.01D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00263 0.00293 0.00344 0.00352 0.00369 0.00387 0.00639 0.01502 0.02956 0.03009 0.03110 0.03216 0.03270 0.03436 0.03482 0.03488 0.03503 0.03558 0.03573 0.04096 0.04433 0.04667 0.04773 0.04807 0.04810 0.04851 0.04889 0.05052 0.05114 0.05332 0.05619 0.05908 0.06061 0.06184 0.06910 0.07211 0.07343 0.08074 0.08259 0.08296 0.08322 0.08369 0.08407 0.08423 0.08627 0.09167 0.09632 0.12155 0.12201 0.12218 0.12262 0.12269 0.12409 0.13425 0.14552 0.16012 0.16022 0.16069 0.16236 0.17721 0.21500 0.21580 0.22013 0.22042 0.22294 0.22619 0.23586 0.26750 0.28772 0.28841 0.29027 0.29158 0.29248 0.29428 0.30451 0.31341 0.32096 0.33453 0.33922 0.33952 0.33975 0.33977 0.33997 0.34033 0.34043 0.34068 0.34088 0.34092 0.34110 0.34118 0.34123 0.34143 0.34168 0.34179 0.34236 0.34356 0.35270 0.35715 0.35777 0.35947 0.37570 0.37881 0.38555 0.70751 1.04362 1.04474 1.10143 RFO step: Lambda=-8.77235888D-08. 1 2 3 0.00162836 0.00000269 0.00000000 0.00000088 0.00000005 0.00000005 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 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 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 2.91915 2.91717 2.09109 2.09873 2.91794 2.91710 2.09087 2.09743 2.94603 2.09605 2.09410 2.94564 2.09648 2.09347 2.94129 2.09643 2.09241 2.94405 2.09528 2.09331 2.79014 2.09420 2.09609 2.79024 2.09403 2.09637 2.79019 2.09561 2.09389 2.78902 2.09551 2.09368 2.33515 2.33315 2.33319 2.03029 2.03040 1.96472 1.90311 1.91102 1.90638 1.91479 1.86089 1.97324 1.89804 1.91705 1.90899 1.90925 1.85339 1.97691 1.91892 1.90699 1.89309 1.89654 1.86814 1.97538 1.92314 1.90484 1.88649 1.90461 1.86614 1.98096 1.91699 1.90988 1.88023 1.90301 1.86934 1.96954 1.91670 1.91801 1.89119 1.90037 1.86489 1.95680 1.90827 1.90739 1.91582 1.91489 1.85802 1.96957 1.90934 1.90104 1.92230 1.90037 1.85771 1.99306 1.90657 1.90744 1.89652 1.89561 1.86001 1.97512 1.90922 1.91449 1.89968 1.89648 1.86559 3.07095 3.07314 3.15943 3.14767 3.15686 3.15594 3.11089 3.11972 3.13873 3.12862 3.12499 3.13944 -3.02909 1.13312 -0.91228 -0.91060 -3.03158 1.20621 1.11932 -1.00167 -3.04706 -3.11295 -1.00714 1.04028 1.05361 -3.12376 -1.07634 -0.98030 1.12552 -3.11025 -3.03757 -0.92308 1.12107 1.12176 -3.04694 -1.00279 -0.89965 1.21483 -3.02420 -2.96985 1.20141 -0.84523 -0.85217 -2.96409 1.27245 1.17108 -0.94085 -2.98749 1.09394 -3.06044 -1.03309 -3.05383 -0.92502 1.10233 -1.02874 1.10007 3.12741 -0.93090 -3.07746 1.18171 -3.06595 1.07068 -0.95333 1.19378 -0.95278 -2.97679 -1.08724 1.04022 3.06903 3.06953 -1.08620 0.94261 1.04653 -3.10920 -1.08039 1.21428 -0.90694 -2.94800 -2.94253 1.21943 -0.82162 -0.92027 -3.04149 1.20064 0.60015 2.75025 -1.46996 -1.50423 0.64587 2.70884 2.69450 -1.43858 0.62439 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00003 0.00000 -0.00008 0.00006 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 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0.00005 0.00017 -0.00014 0.00009 -0.00009 -0.00006 0.00002 0.00003 -0.00003 -0.00005 -0.00007 0.00011 0.00001 -0.00007 0.00000 0.00003 -0.00006 0.00010 0.00000 0.00048 -0.00002 -0.00029 0.00018 0.00037 -0.00007 -0.00075 0.00088 0.00005 -0.00007 0.00070 0.00023 -0.00057 -0.00058 -0.00061 -0.00049 -0.00050 -0.00054 -0.00051 -0.00052 -0.00055 -0.00098 -0.00093 -0.00092 -0.00109 -0.00104 -0.00103 -0.00106 -0.00101 -0.00100 -0.00182 -0.00170 -0.00171 -0.00174 -0.00163 -0.00163 -0.00171 -0.00159 -0.00160 0.00080 0.00064 0.00065 0.00064 0.00049 0.00050 0.00069 0.00054 0.00055 -0.00069 -0.00042 -0.00039 -0.00073 -0.00046 -0.00043 -0.00067 -0.00040 -0.00037 -0.00037 -0.00027 -0.00027 -0.00048 -0.00038 -0.00038 -0.00041 -0.00031 -0.00031 0.00070 0.00061 0.00057 0.00066 0.00057 0.00053 0.00064 0.00055 0.00052 0.00022 0.00034 0.00032 0.00042 0.00054 0.00052 0.00037 0.00049 0.00047 0.00051 -0.00023 0.00005 0.00071 -0.00003 0.00025 0.00075 0.00002 0.00029 2.91917 2.91708 2.09115 2.09875 2.91786 2.91710 2.09089 2.09747 2.94599 2.09607 2.09411 2.94571 2.09648 2.09349 2.94126 2.09644 2.09241 2.94410 2.09527 2.09331 2.79013 2.09420 2.09606 2.79023 2.09403 2.09633 2.79017 2.09560 2.09388 2.78901 2.09550 2.09365 2.33517 2.33317 2.33320 2.03029 2.03039 1.96481 1.90316 1.91093 1.90636 1.91474 1.86089 1.97334 1.89788 1.91706 1.90897 1.90928 1.85343 1.97673 1.91893 1.90706 1.89319 1.89657 1.86813 1.97548 1.92316 1.90483 1.88651 1.90447 1.86614 1.98088 1.91704 1.90988 1.88028 1.90301 1.86933 1.96948 1.91684 1.91795 1.89126 1.90032 1.86484 1.95685 1.90836 1.90726 1.91596 1.91470 1.85806 1.96974 1.90920 1.90113 1.92221 1.90031 1.85773 1.99309 1.90654 1.90739 1.89645 1.89572 1.86001 1.97505 1.90922 1.91453 1.89962 1.89658 1.86559 3.07144 3.07312 3.15915 3.14785 3.15723 3.15587 3.11014 3.12060 3.13878 3.12854 3.12570 3.13968 -3.02965 1.13254 -0.91289 -0.91109 -3.03208 1.20567 1.11881 -1.00218 -3.04761 -3.11393 -1.00807 1.03936 1.05252 -3.12481 -1.07737 -0.98136 1.12450 -3.11125 -3.03938 -0.92479 1.11936 1.12002 -3.04856 -1.00442 -0.90135 1.21324 -3.02579 -2.96906 1.20205 -0.84458 -0.85153 -2.96360 1.27295 1.17177 -0.94031 -2.98694 1.09324 -3.06086 -1.03349 -3.05456 -0.92548 1.10190 -1.02942 1.09967 3.12704 -0.93127 -3.07773 1.18144 -3.06643 1.07030 -0.95372 1.19337 -0.95309 -2.97710 -1.08654 1.04083 3.06960 3.07019 -1.08563 0.94314 1.04717 -3.10865 -1.07988 1.21450 -0.90660 -2.94768 -2.94211 1.21997 -0.82110 -0.91990 -3.04100 1.20111 0.60066 2.75003 -1.46991 -1.50352 0.64585 2.70909 2.69525 -1.43857 0.62468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.006316 0.001628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.047269e-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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 14 15 16 3 5 17 18 4 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 12 15 16 37 38 1.5447 1.5437 1.1066 1.1106 1.5441 1.5437 1.1064 1.1099 1.559 1.1092 1.1082 1.5588 1.1094 1.1078 1.5565 1.1094 1.1073 1.5579 1.1088 1.1077 1.4765 1.1082 1.1092 1.4765 1.1081 1.1093 1.4765 1.1089 1.108 1.4759 1.1089 1.1079 1.2357 1.2346 1.2347 1.0744 1.0744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 17 4 4 4 6 6 19 1 1 1 7 7 21 2 2 2 8 8 23 1 1 1 9 9 25 2 2 2 10 10 27 3 3 3 11 11 29 4 4 4 12 12 31 5 5 5 13 13 33 6 6 6 14 14 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 112.57 109.0401 109.4935 109.2274 109.7092 106.6211 113.0581 108.7498 109.8386 109.3769 109.3922 106.1914 113.2689 109.946 109.2627 108.4661 108.6636 107.0365 113.1809 110.1877 109.1395 108.0879 109.1258 106.9222 113.5005 109.8353 109.428 107.7293 109.0346 107.1051 112.8462 109.8188 109.8939 108.357 108.8833 106.8503 112.1165 109.3359 109.2855 109.7682 109.7152 106.4565 112.8481 109.3974 108.9217 110.1398 108.883 106.4389 114.1938 109.2387 109.2883 108.6624 108.6102 106.5705 113.1661 109.3905 109.6922 108.8438 108.6604 106.8905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 7 8 9 10 13 14 7 8 9 10 13 11 12 13 14 15 16 11 12 13 14 15 12 11 15 16 37 38 12 11 15 16 37 9 10 7 7 2 1 9 10 7 7 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.9526 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.078 181.0221 180.3483 180.8747 180.8218 178.2409 178.747 179.836 179.2565 179.049 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 5 5 5 17 17 17 18 18 18 3 3 3 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 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 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 7 21 22 7 21 22 7 21 22 9 25 26 9 25 26 9 25 26 8 23 24 8 23 24 8 23 24 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 4 31 32 4 31 32 4 31 -173.5538 64.9228 -52.2698 -52.1735 -173.6969 69.1105 64.1322 -57.3912 -174.5838 -178.3591 -57.705 59.6035 60.3674 -178.9785 -61.67 -56.1668 64.4873 -178.2042 -174.0397 -52.8888 64.2325 64.2724 -174.5767 -57.4554 -51.546 69.6049 -173.2738 -170.16 68.8358 -48.4283 -48.8257 -169.8298 72.906 67.0977 -53.9065 -171.1706 62.6779 -175.3502 -59.1918 -174.9717 -52.9997 63.1587 -58.9427 63.0293 179.1876 -53.3369 -176.3255 67.707 -175.6659 61.3455 -54.622 68.3985 -54.59 -170.5576 -62.2941 59.6002 175.8422 175.8711 -62.2346 54.0075 59.9617 -178.1441 -61.902 69.5731 -51.964 -168.9078 -168.5946 69.8682 -47.0756 -52.7275 -174.2646 68.7916 34.3861 157.578 -84.2226 -86.1862 37.0057 155.2051 154.3833 -82.4248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.17119999999994 AuxInfo=1/0/N:15,16,13,14,9,10,5,6,1,2,3,4,7,8,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.2,2.2,3.2,4.2,15.2,16.2/rA:38CCCCCCCCCCC2C2C2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8s11;s9;s10;s13;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.761107 0.000000 1.534740 4.946939 0.000000 5.448592 1.533224 5.366561 0.000000 1.532714 5.508554 2.563663 6.478298 0.000000 5.878533 1.532615 6.015224 2.529781 6.353130 0.000000 2.589443 4.937643 1.530663 4.907535 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.17425 0.81422 0.72419 0.61255 0.91603 0.87887 0.88490 0.15987 0.08563 0.11887 1.17425 0.81421 0.72431 0.61390 0.89896 0.86325 0.91787 0.13136 0.05091 0.18068 1.17427 0.81422 0.72596 0.61016 0.90548 0.87402 0.89008 0.14165 0.07530 0.15319 1.17428 0.81422 0.72619 0.60794 0.88814 0.86465 0.91712 0.14814 0.04445 0.18152 1.17427 0.81419 0.72534 0.62040 0.90935 0.88828 0.87411 0.14907 0.09503 0.12301 1.17427 0.81422 0.72593 0.60989 0.88758 0.85952 0.92408 0.14332 0.04471 0.19254 1.17421 0.81423 0.72753 0.63360 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0.51432 0.25145 0.51380 0.25431 0.51255 0.25976 0.51309 0.25246 0.51242 0.26007 0.51319 0.25165 0.50532 0.22523 0.50543 0.22680 -0.2286 0.2592 0.1236 0.3670 -84.1465 -100.5472 -96.6248 5.7727 7.9120 2.7213 9.6263 -6.7743 -2.8520 5.7727 7.9120 2.7213 11.9325 3.9686 -3.3128 -5.7189 -1.4506 2.4307 -4.5049 1.5520 -3.0931 -6.9984 -3070.5778 -2525.0539 -794.5495 -21.5479 -16.6394 55.6813 40.6373 8.7234 6.2809 -902.5876 -685.6158 -533.0698 -43.0073 29.4807 -9.3534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:15,16,13,14,9,10,5,6,1,2,3,4,7,8,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.2,2.2,3.2,4.2,15.2,16.2/rA:38CCCCCCCCCCC2C2C2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8s11;s9;s10;s13;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.432964 0.000000 1.544748 4.679431 0.000000 5.285675 1.544107 5.256880 0.000000 1.543702 4.867098 2.568999 6.031541 0.000000 5.500148 1.543664 5.757915 2.575712 5.562272 0.000000 2.592174 4.812719 1.558974 4.929466 3.964831 6.117841 0.000000 4.948864 2.590154 4.889259 1.558766 6.029756 3.968543 4.180622 0.000000 2.592643 5.343859 3.967987 6.627078 1.556464 5.931174 5.183340 6.645025 0.000000 5.286375 2.584083 5.722702 3.959803 4.916266 1.557925 6.457181 5.173319 5.136199 0.000000 3.086926 3.733993 2.518651 3.587323 4.457212 5.159308 1.476479 2.710513 5.480852 5.792678 0.000000 3.843620 3.011115 3.561429 2.529277 5.094259 4.493507 2.710222 1.476530 5.927321 5.396019 1.235710 0.000000 3.123711 4.545950 4.558269 5.864387 2.546823 5.085952 5.525329 5.974848 1.476505 4.389755 5.425963 5.563499 0.000000 4.782210 3.164398 4.979828 4.489551 4.251417 2.532677 5.915792 5.567778 4.803236 1.475884 5.540074 5.430061 4.487353 0.000000 3.969362 4.193105 5.338915 5.477390 3.645602 4.644722 6.096342 5.676567 2.711043 4.093872 5.703209 5.572215 1.234647 4.596555 0.000000 4.700648 4.020000 4.646392 5.218511 4.056214 3.616007 5.729336 6.157073 4.879819 2.710489 5.630795 5.760394 4.935218 1.234671 5.316590 0.000000 1.106559 3.527544 2.173937 4.371262 2.175447 4.706801 2.768810 4.037931 2.837063 4.675571 2.690108 3.127632 2.800870 4.452302 3.337793 4.645160 0.000000 1.110598 5.298192 2.182811 6.043667 2.184677 6.452403 2.871569 5.478677 2.813306 6.270278 3.519579 4.337840 3.440268 5.849873 4.308584 5.785002 1.777908 0.000000 3.571504 1.106441 3.661043 2.169515 4.017982 2.177259 3.946080 2.857352 4.746384 2.739708 3.085948 2.705720 4.231045 2.775061 4.189230 3.351249 2.821601 4.528893 0.000000 4.234729 1.109911 4.819292 2.186187 4.669012 2.180038 4.982792 2.775891 4.856654 2.884975 3.927918 3.218065 3.852971 3.656540 3.319324 4.580508 3.208244 4.957335 1.772283 0.000000 2.187586 5.750045 1.109182 6.340361 2.861389 6.749132 2.180849 5.956322 4.290720 6.585210 3.453541 4.582600 5.166835 5.692734 6.094106 5.166931 3.092984 2.503577 4.705231 5.894774 0.000000 2.178004 4.202877 1.108152 4.847091 2.750518 5.089681 2.182679 4.785067 4.228826 5.022796 2.754964 3.597032 4.718047 4.133579 5.426327 3.699075 2.562625 3.094147 3.109426 4.557856 1.782840 0.000000 6.242494 2.190293 6.327775 1.109407 6.930299 2.779512 5.984066 2.175856 7.367440 4.284131 4.599011 3.458103 6.441177 5.087511 5.862739 5.958159 5.264223 6.958973 3.092630 2.592923 7.420312 5.932681 0.000000 5.675814 2.175595 5.362023 1.107815 6.394622 2.851320 5.005032 2.188281 7.184391 4.222392 3.757771 2.850201 6.576619 4.509014 6.314177 5.072218 4.903611 6.510811 2.476760 3.093912 6.380947 4.796525 1.781433 0.000000 2.185395 5.868228 2.801504 6.983112 1.109384 6.520749 4.288878 6.939627 2.169090 5.806711 5.077416 5.878904 3.466480 4.955890 4.640002 4.515620 3.095192 2.551048 4.946973 5.746131 2.644515 3.046949 7.927252 7.251091 0.000000 2.178559 4.325416 2.809317 5.587077 1.107258 4.794720 4.223870 5.852778 2.184660 4.032864 4.536208 5.040835 2.803950 3.207094 3.723030 2.954109 2.515672 3.097460 3.449153 4.306995 3.230965 2.533581 6.475292 5.847362 1.783072 0.000000 6.323404 2.184692 6.705875 2.899803 6.400388 1.108772 6.980622 4.289082 6.572147 2.178196 5.908900 5.092161 5.538455 3.454965 4.867256 4.612312 5.437643 7.200237 3.090264 2.476477 7.727356 6.114724 2.666881 3.338341 7.407726 5.698145 0.000000 6.061695 2.184881 6.055148 2.741723 6.155139 1.107733 6.346801 4.245576 6.719795 2.184322 5.403724 4.754114 6.021319 2.729898 5.687110 3.603652 5.360610 7.069240 2.601702 3.094576 7.002751 5.253065 2.958504 2.574332 7.024279 5.303504 1.780029 0.000000 3.535181 5.452276 2.191481 5.412481 4.756053 6.672321 1.108202 4.714887 6.098068 7.061724 2.124830 3.274579 6.524710 6.392214 7.119546 6.061110 3.804765 3.840530 4.558196 5.791749 2.462101 2.529959 6.481584 5.271899 4.923615 4.906507 7.583058 6.730910 0.000000 2.831459 5.575197 2.191567 5.664765 4.294971 6.956591 1.109203 4.702023 5.336331 7.277699 2.124917 3.269489 5.728964 6.813606 6.326228 6.664844 3.081443 2.662835 4.792977 5.567308 2.528122 3.097519 6.657497 5.866381 4.542760 4.796768 7.749337 7.283031 1.776200 0.000000 5.895155 3.534498 5.668837 2.192030 7.047762 4.762697 4.743551 1.108113 7.719321 6.087412 3.289368 2.129497 7.073929 6.477243 6.760158 7.028324 5.045513 6.370357 3.830483 3.811065 6.683738 5.568191 2.511173 2.482582 7.911170 6.874318 4.997042 4.866744 5.097239 5.217948 0.000000 5.049994 2.892789 5.293539 2.186755 6.121324 4.269429 4.645530 1.109350 6.492661 5.390017 3.238161 2.114480 5.666595 5.968514 5.222951 6.671694 4.038925 5.436915 3.324724 2.641075 6.366077 5.341309 2.460253 3.093355 7.093028 6.064233 4.400675 4.772932 5.346586 4.972490 1.776043 0.000000 2.835276 6.115934 4.259443 7.283130 2.188567 6.853477 5.341235 7.088923 1.108949 6.166633 5.761202 6.292764 2.111333 5.876521 3.239333 5.929227 3.192772 2.602335 5.530913 5.541267 4.448887 4.765940 8.024584 7.891301 2.507641 3.097516 7.454983 7.665875 6.286174 5.263366 8.127794 6.845378 0.000000 3.534521 6.015351 4.752701 7.397038 2.188537 6.366735 6.095006 7.570254 1.108040 5.336226 6.446724 6.891827 2.109982 4.911352 3.233878 4.898201 3.852817 3.804391 5.427462 5.586650 4.944650 4.874177 8.108625 7.901973 2.453656 2.524487 7.000123 7.123629 6.934288 6.304817 8.656147 7.452743 1.777187 0.000000 4.902389 2.768013 5.626578 4.262564 4.458382 2.191783 6.419844 5.258393 4.383132 1.108897 5.797799 5.438920 3.458883 2.113078 3.050343 3.248664 4.249102 5.781630 2.940006 2.627860 6.487644 5.106694 4.572979 4.758890 5.418230 3.730207 2.573076 3.097369 7.164169 7.111085 6.262255 5.266900 5.376195 4.593977 0.000000 6.342660 3.525360 6.782605 4.763929 5.847441 2.194970 7.546835 6.090458 5.954816 1.107928 6.874619 6.431250 5.180212 2.110003 4.799922 3.236699 5.758086 7.319728 3.800580 3.812126 7.605312 6.040699 4.906271 4.961172 6.685446 4.928403 2.429164 2.576561 8.117175 8.381145 6.941936 6.289116 7.006649 6.005668 1.780749 0.000000 4.844989 4.185186 6.145466 5.366972 4.661767 4.528790 6.742606 5.635734 3.785142 4.153237 6.143871 5.803568 2.308887 4.968280 1.074384 5.863169 4.063273 5.183242 4.456399 3.202739 6.982658 6.187773 5.550322 6.292125 5.685679 4.653238 4.503432 5.626496 7.765393 6.982680 6.670310 5.059166 4.263059 4.263780 3.100998 4.737595 0.000000 4.903930 4.902701 4.626944 5.993297 4.200873 4.621192 5.793466 6.818755 5.203552 3.784756 5.932799 6.244431 5.534912 2.309053 6.088820 1.074443 5.071518 5.955621 4.103537 5.491284 4.934920 3.646906 6.810621 5.738563 4.401881 3.153038 5.645739 4.501259 5.980753 6.733368 7.644987 7.405306 6.192782 5.146415 4.284647 4.262521 6.737919 0.000000 0.4258794 0.4011011 0.2845188 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= 202 202 202 202 202 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9188 LenP2D= 29595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.11D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 202 202 202 202 202 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -621.430998738956 -621.568371564194 -0.137372825239 -621.795993419894 -0.227621855699 -621.797541049650 -0.001547629756 -621.799210306865 -0.001669257215 -621.799929966657 -0.000719659792 -621.799947723280 -0.000017756623 -621.799962872625 -0.000015149345 -621.799962550771 0.000000321853 -621.799963126303 -0.000000575531 -621.799963269280 -0.000000142977 -621.799963281928 -0.000000012648 -621.799963282314 -0.000000000386 -621.799963282435 -0.000000000121 -621.799963282462 -0.000000000026 -621.799963282 15 6.191036390925e+02 -3.455808580758e+03 1.208107539781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.99378949e-02 1.01980240e-01 4.86247005e-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 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 -0.002227465 0.003967169 0.001965450 -0.008138051 0.000767033 0.002004056 0.005760366 -0.008508842 0.004575775 0.000890639 -0.005290128 0.001356413 -0.003344304 0.007610190 0.003750028 0.000719777 0.005580854 -0.001899953 -0.004772245 -0.001757169 -0.005198928 0.003516878 0.004384021 0.003236514 -0.003566129 -0.004730668 -0.001985912 0.003477400 -0.001736400 0.004997531 0.050624452 0.018910761 0.033605575 -0.051625688 -0.013721287 -0.035482012 0.049253757 0.022585707 0.033002229 -0.051094247 -0.011435499 -0.036190231 -0.045375261 -0.024006832 -0.034642489 0.049587216 0.007714319 0.035536442 -0.004448552 -0.002312790 -0.004314811 0.004129559 0.004361977 -0.006447805 0.005639750 0.001287715 0.002885131 0.003833610 -0.002253452 -0.007456492 0.006468718 0.002615868 0.004869744 -0.004092042 -0.003381456 0.004598429 -0.006718526 -0.001545013 -0.004233309 -0.002211175 0.002190639 0.005801889 0.006458316 0.002222717 0.004298793 -0.003571400 -0.004824227 0.003877096 -0.006480994 -0.001807391 -0.004007244 -0.002302726 0.001504905 0.005946652 -0.001931619 0.004526873 0.005771791 0.004311921 0.005373811 -0.004236368 -0.003996459 0.006837467 -0.001715894 0.002142230 -0.001737961 -0.007304684 0.004014539 0.004182615 -0.004709491 0.004446395 -0.006348780 0.000828526 0.002837932 -0.002494514 -0.006442972 -0.002797437 -0.006736634 0.003040001 -0.004717714 -0.002551127 -0.003419536 0.005298581 0.000555528 0.003740064 0.051625688 0.015002033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -621.812683979857 -621.812841831446 -0.000157851588 -621.812841743018 0.000000088427 -621.812680779463 0.000160963555 -621.812680442029 0.000000337434 -621.812681007335 -0.000000565306 -621.812681111387 -0.000000104052 -621.812681118107 -0.000000006720 -621.812681118294 -0.000000000187 -621.812681118515 -0.000000000221 -621.812681118533 -0.000000000018 -621.812681119 11 6.181017168220e+02 -3.463663770794e+03 1.212592395758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 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 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 -9.919072 -9.916632 -9.912121 -9.911777 -9.909888 -9.908411 -9.895994 -9.894841 -9.893629 -9.893130 -9.893094 -9.892278 -9.889164 -9.887587 -9.882310 -9.881950 -0.738509 -0.735253 -0.718351 -0.708955 -0.673180 -0.664092 -0.642210 -0.625335 -0.604957 -0.561246 -0.549861 -0.519338 -0.514601 -0.470650 -0.469326 -0.437001 -0.427824 -0.418742 -0.408108 -0.404185 -0.403009 -0.383789 -0.378362 -0.375141 -0.371795 -0.359052 -0.357768 -0.336266 -0.334694 -0.309454 -0.307604 -0.291790 -0.290537 -0.288001 -0.286822 -0.277411 -0.275743 -0.231157 -0.229155 -0.228688 -0.227248 -0.207788 -0.206317 0.006752 0.012850 0.013937 0.020714 0.026858 0.034178 0.078710 0.084583 0.089746 0.094637 0.096832 0.105655 0.110056 0.115365 0.120615 0.134437 0.142369 0.146239 0.148214 0.152202 0.154541 0.158924 0.167206 0.171694 0.173851 0.175724 0.179504 0.185555 0.190028 0.192904 0.195658 0.198592 0.208748 0.216977 0.224639 0.227590 0.234167 0.236689 0.239400 0.244412 0.248946 0.258164 0.265649 0.269071 0.278080 0.281774 0.288113 0.288894 0.293849 0.296771 0.306489 0.311835 0.323226 0.334644 0.340531 0.355257 0.369792 0.379562 0.385571 0.396612 0.402866 0.413119 0.423939 0.426124 0.432907 0.447634 0.452425 0.458772 0.460153 0.465869 0.475718 0.478225 0.486919 0.498835 0.509672 0.511058 0.519900 0.538021 0.550585 0.557852 0.573169 0.587537 0.599238 0.605946 0.647398 0.673350 0.696951 0.724617 0.748931 0.817075 0.850570 0.856876 0.887333 0.895763 0.897620 0.904625 0.933221 0.948593 0.955484 0.956729 0.964937 0.982988 0.988273 1.018061 1.031831 1.036631 1.041033 1.078982 1.100561 1.104695 1.117725 1.121778 1.135383 1.151098 1.170817 1.186269 1.215114 1.222131 1.242618 1.281117 1.301082 1.302177 1.309177 1.333422 1.348959 1.374179 1.383281 1.444722 1.456497 22.370190 22.382971 22.420818 22.544633 22.557533 22.601787 22.617169 22.639119 22.656165 22.664787 22.675971 22.684762 22.690238 22.765541 22.766912 22.877348 15.957789 15.957457 15.958167 15.958138 15.953841 15.953838 15.958332 15.955289 15.955337 15.958465 15.957996 15.958396 15.946523 15.959436 15.957797 15.957536 1.374741 1.373926 1.490414 1.448475 1.653492 1.637421 1.684834 1.547987 1.582243 1.487057 1.481663 1.260273 1.263079 1.234619 1.236321 1.072133 0.961518 1.135978 1.107193 0.969900 0.947505 1.172221 1.196447 1.069487 1.108233 1.095163 1.090105 1.227640 1.241929 1.125819 1.128887 1.278609 1.262259 1.348794 1.220823 1.043485 1.059421 1.172218 1.160630 1.187878 1.160769 1.251284 1.193649 1.262342 1.259281 1.327002 1.326003 1.419475 1.340561 1.119225 1.131547 1.118888 1.134303 1.103819 1.173024 1.221096 1.079106 1.091425 1.148585 1.060644 1.033411 1.078899 1.090375 1.247564 1.269674 1.180705 1.113408 1.201960 1.055833 1.061593 1.207459 1.374099 1.393086 1.226820 1.314731 1.380273 1.359275 1.193536 1.271630 1.350273 1.322213 1.432826 1.337665 1.232900 1.306956 1.562976 1.551576 1.222074 1.470437 1.452037 1.621760 1.391788 1.437172 1.361715 1.437458 1.528220 1.386727 1.602334 1.610972 1.544347 1.785491 1.511703 1.507195 2.059547 1.707685 2.424522 2.044164 1.564511 1.916214 1.796080 1.602791 2.077762 1.793642 1.803623 2.183440 1.804614 2.153693 1.722000 2.010829 1.818647 1.717463 1.818766 1.576869 1.666533 1.742396 1.686638 1.704595 1.788898 1.857937 1.597330 2.080047 1.692556 2.309727 3.568074 3.594213 3.016958 3.120808 3.042286 2.932758 3.149833 3.141289 3.171313 3.130786 3.246219 3.016475 3.066529 3.036258 2.958341 2.815116 2.926502 2.778477 2.626813 2.638398 2.657749 2.701444 2.740184 2.668350 2.842344 2.715806 2.777937 2.616644 3.070712 2.733253 2.707294 2.823334 2.833472 3.048821 2.994406 3.156260 3.015659 2.755298 2.747272 57.379243 57.375558 57.374763 57.413081 57.408593 57.408796 57.406324 57.395096 57.389177 57.381176 57.373661 57.369033 57.370880 57.439287 57.438751 57.445516 6.181017168220D+02 PT5297.500S 2017-07-12T16:40:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 -0.369378 -0.369684 -0.364327 -0.366650 -0.373056 -0.376051 -0.507789 -0.510045 -0.527205 -0.526442 -0.021400 -0.019827 0.253944 0.248963 -0.534855 -0.534209 0.251673 0.181808 0.250247 0.185195 0.193169 0.210597 0.196580 0.211002 0.199121 0.214051 0.199758 0.212318 0.235081 0.229252 0.234231 0.231890 0.227697 0.234449 0.227510 0.235167 0.269447 0.267768 0.00000 -9.90841 -9.89599 -9.89484 -9.89363 -9.89313 -9.89309 -9.89228 -9.88916 -9.88759 -9.88231 -9.88195 -0.73851 -0.73525 -0.71835 -0.70895 -0.67318 -0.66409 -0.64221 -0.62534 -0.60496 -0.56125 -0.54986 -0.51934 -0.51460 -0.47065 -0.46933 -0.43700 -0.42782 -0.41874 -0.40811 -0.40419 -0.40301 -0.38379 -0.37836 -0.37514 -0.37180 -0.35905 -0.35777 -0.33627 -0.33469 -0.30945 -0.30760 -0.29179 -0.29054 -0.28800 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.17428 0.81424 0.72284 0.62284 0.91883 0.86127 0.88103 0.17789 0.06321 0.12801 1.17428 0.81421 0.72281 0.62914 0.88700 0.85431 0.92104 0.12012 0.04035 0.19484 1.17433 0.81423 0.72491 0.63051 0.90332 0.85915 0.88237 0.16216 0.06650 0.14986 1.17433 0.81424 0.72516 0.62377 0.88198 0.84933 0.91371 0.15045 0.04616 0.18653 1.17431 0.81421 0.72336 0.64120 0.91813 0.86980 0.86261 0.17569 0.07944 0.11769 1.17432 0.81423 0.72460 0.63030 0.87029 0.85932 0.91730 0.13450 0.06207 0.19279 1.17426 0.81424 0.72599 0.65014 0.86782 0.90046 0.91301 0.13050 0.13587 0.17712 1.17426 0.81425 0.72594 0.64816 0.87758 0.89665 0.90695 0.14173 0.13287 0.18115 1.17425 0.81424 0.72615 0.65870 0.88416 0.92538 0.87639 0.15370 0.17732 0.12103 1.17424 0.81421 0.72495 0.67567 0.89992 0.91300 0.87529 0.14371 0.15493 0.14046 1.17451 0.81384 0.74477 0.34174 0.89483 0.81199 0.83576 0.06562 0.18605 0.15282 1.17450 0.81384 0.74423 0.34856 0.89874 0.80774 0.83716 0.06223 0.18219 0.15740 1.17462 0.81398 0.76364 0.28288 0.86155 0.79188 0.85861 0.01396 0.14816 0.04774 1.17462 0.81399 0.76362 0.28367 0.82075 0.78961 0.90208 0.09619 0.14891 -0.03509 1.17449 0.81413 0.73425 0.56562 0.88057 0.81001 0.87472 0.22610 0.25617 0.21794 1.17450 0.81413 0.73483 0.56529 0.83749 0.80166 0.92505 0.24406 0.26412 0.18732 0.51179 0.24319 0.51344 0.30646 0.51181 0.24999 0.51343 0.29194 0.51437 0.28973 0.51244 0.27691 0.51396 0.29361 0.51356 0.27746 0.51384 0.29434 0.51172 0.25048 0.51429 0.28649 0.51273 0.28181 0.50925 0.26100 0.50841 0.26802 0.50925 0.26080 0.50855 0.26296 0.50706 0.26906 0.50759 0.25953 0.50571 0.24587 0.50786 0.26379 0.50029 0.22526 0.49994 0.22530 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 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 -0.364432 -0.358104 -0.367329 -0.365661 -0.376421 -0.379723 -0.489402 -0.499537 -0.511316 -0.516382 -0.021921 -0.026605 0.242965 0.241653 -0.554019 -0.548439 0.245010 0.180097 0.238205 0.194628 0.195901 0.210656 0.192431 0.208977 0.191814 0.237806 0.199217 0.205454 0.229747 0.223569 0.229950 0.228488 0.223874 0.232871 0.248413 0.228351 0.274454 0.274759 0.00000 5.95210983e-02 -6.23396212e-02 -1.61993038e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1513 -0.1585 -0.0412 0.2229 -87.6602 -101.9139 -95.5052 4.3473 8.5098 3.3587 7.3662 -6.8875 -0.4788 4.3473 8.5098 3.3587 18.6449 -12.2924 0.8059 2.4971 0.9205 -4.5710 -1.2478 -0.4987 -5.7275 -5.6835 -2549.7754 -2555.5764 -964.1636 -3.0856 -19.5871 101.3289 53.3091 30.9581 9.0889 -818.1313 -644.8940 -597.2873 -22.3223 32.2497 8.9442 0 -621.8126811 4.049E-9 1.446E-5 5.4766227,-5.120677,-0.3559458,3.2321342,6.3268231,2.4970974 C01 [X(C16H22)] 0.0595211 -0.0623396 -0.0161993 @ -0.000002404 -0.000023302 0.000002772 -0.000029020 -0.000004120 0.000013936 0.000003139 0.000025920 0.000009127 0.000007895 -0.000028890 -0.000009182 0.000001100 0.000010603 -0.000016682 -0.000003383 0.000004651 -0.000011931 -0.000023684 -0.000023255 0.000032547 0.000004768 -0.000012518 0.000024571 -0.000016623 -0.000012411 -0.000005159 0.000005954 -0.000033262 0.000014559 0.000042811 0.000027232 -0.000039276 -0.000009385 0.000023840 -0.000044786 0.000030752 0.000013107 0.000014265 -0.000001699 0.000015092 -0.000012703 -0.000034809 0.000020394 -0.000019583 0.000008087 0.000013428 0.000021871 -0.000010304 -0.000006422 -0.000015722 0.000007469 0.000008567 -0.000002072 0.000005152 0.000013192 0.000005203 -0.000006408 -0.000007343 -0.000014253 0.000010167 -0.000008246 0.000000067 0.000002321 0.000005016 0.000004565 -0.000004176 -0.000002535 0.000000021 -0.000002692 0.000002505 0.000007626 0.000006598 0.000004456 -0.000002346 0.000003957 0.000001920 0.000006658 -0.000008047 -0.000006769 0.000013526 0.000001140 0.000002323 0.000004134 0.000004903 0.000003894 -0.000003433 -0.000016566 -0.000014715 -0.000013625 -0.000002952 -0.000006762 0.000012838 0.000007108 0.000005909 0.000014153 -0.000004148 -0.000000735 -0.000002645 0.000002787 0.000006745 0.000007006 0.000001796 -0.000001239 0.000008061 0.000006449 0.000007227 -0.000002379 0.000004256 -0.000021889 0.000002239 0.000007687 -0.000001608 -0.000003971 192.17119999999994 AuxInfo=1/0/N:15,16,13,14,9,10,5,6,1,2,3,4,7,8,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.2,2.2,3.2,4.2,15.2,16.2/rA:38CCCCCCCCCCC2C2C2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8s11;s9;s10;s13;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000138299 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,5,6,1,2,3,4,7,8,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.2,2.2,3.2,4.2,15.2,16.2/rA:38CCCCCCCCCCC2C2C2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8s11;s9;s10;s13;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27947.inp" -scrdir="/scratch/" chk=000138299-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 000138299 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 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 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 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 (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| 0.000213 0.000061 0.084283 0.027868 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.131281e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1011.1569599162 204 472 204 59 59 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 38 38 38 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 0 192.17119999999994 AuxInfo=1/0/N:15,16,13,14,9,10,5,6,1,2,3,4,7,8,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.2,2.2,3.2,4.2,15.2,16.2/rA:38CCCCCCCCCCC2C2C2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8s11;s9;s10;s13;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.432965 0.000000 1.544748 4.679431 0.000000 5.285675 1.544107 5.256880 0.000000 1.543702 4.867099 2.569000 6.031541 0.000000 5.500148 1.543663 5.757914 2.575711 5.562272 0.000000 2.592174 4.812720 1.558975 4.929466 3.964832 6.117841 0.000000 4.948864 2.590154 4.889259 1.558767 6.029756 3.968542 4.180622 0.000000 2.592643 5.343859 3.967988 6.627079 1.556464 5.931174 5.183341 6.645026 0.000000 5.286374 2.584083 5.722702 3.959803 4.916266 1.557925 6.457181 5.173318 5.136199 0.000000 3.086927 3.733994 2.518651 3.587323 4.457212 5.159308 1.476479 2.710513 5.480852 5.792679 0.000000 3.843620 3.011115 3.561429 2.529277 5.094260 4.493506 2.710222 1.476530 5.927321 5.396019 1.235710 0.000000 3.123711 4.545950 4.558269 5.864388 2.546823 5.085952 5.525329 5.974848 1.476505 4.389755 5.425964 5.563500 0.000000 4.782210 3.164398 4.979828 4.489551 4.251417 2.532678 5.915793 5.567778 4.803237 1.475883 5.540075 5.430061 4.487353 0.000000 3.969362 4.193105 5.338915 5.477391 3.645602 4.644722 6.096342 5.676567 2.711043 4.093873 5.703209 5.572215 1.234647 4.596556 0.000000 4.700648 4.020000 4.646392 5.218511 4.056214 3.616007 5.729336 6.157073 4.879820 2.710489 5.630796 5.760394 4.935219 1.234671 5.316591 0.000000 1.106559 3.527545 2.173937 4.371262 2.175446 4.706801 2.768811 4.037931 2.837063 4.675571 2.690108 3.127633 2.800870 4.452302 3.337793 4.645160 0.000000 1.110599 5.298193 2.182811 6.043668 2.184678 6.452403 2.871570 5.478677 2.813307 6.270278 3.519580 4.337840 3.440268 5.849873 4.308584 5.785003 1.777908 0.000000 3.571503 1.106441 3.661043 2.169516 4.017982 2.177259 3.946080 2.857351 4.746384 2.739708 3.085948 2.705719 4.231045 2.775062 4.189230 3.351249 2.821601 4.528893 0.000000 4.234728 1.109911 4.819291 2.186187 4.669012 2.180038 4.982792 2.775891 4.856654 2.884976 3.927918 3.218065 3.852971 3.656540 3.319324 4.580508 3.208244 4.957335 1.772283 0.000000 2.187586 5.750045 1.109182 6.340361 2.861389 6.749131 2.180849 5.956321 4.290721 6.585210 3.453542 4.582600 5.166835 5.692734 6.094106 5.166931 3.092983 2.503577 4.705231 5.894774 0.000000 2.178004 4.202877 1.108152 4.847090 2.750518 5.089681 2.182680 4.785067 4.228827 5.022795 2.754964 3.597031 4.718047 4.133579 5.426326 3.699075 2.562625 3.094147 3.109425 4.557855 1.782840 0.000000 6.242494 2.190292 6.327775 1.109406 6.930298 2.779511 5.984065 2.175856 7.367439 4.284130 4.599011 3.458103 6.441177 5.087510 5.862739 5.958158 5.264223 6.958973 3.092629 2.592923 7.420311 5.932680 0.000000 5.675814 2.175596 5.362022 1.107815 6.394622 2.851320 5.005031 2.188282 7.184391 4.222391 3.757771 2.850201 6.576619 4.509014 6.314177 5.072217 4.903611 6.510811 2.476760 3.093912 6.380946 4.796524 1.781433 0.000000 2.185394 5.868228 2.801505 6.983112 1.109384 6.520750 4.288878 6.939627 2.169090 5.806711 5.077417 5.878905 3.466480 4.955890 4.640002 4.515620 3.095192 2.551048 4.946973 5.746131 2.644515 3.046949 7.927252 7.251091 0.000000 2.178559 4.325416 2.809317 5.587077 1.107259 4.794720 4.223870 5.852778 2.184661 4.032864 4.536208 5.040835 2.803950 3.207093 3.723030 2.954108 2.515671 3.097460 3.449153 4.306995 3.230965 2.533581 6.475291 5.847361 1.783072 0.000000 6.323403 2.184691 6.705875 2.899804 6.400388 1.108772 6.980622 4.289082 6.572147 2.178196 5.908901 5.092162 5.538455 3.454965 4.867256 4.612312 5.437643 7.200237 3.090264 2.476478 7.727355 6.114723 2.666881 3.338341 7.407726 5.698144 0.000000 6.061695 2.184881 6.055147 2.741723 6.155139 1.107733 6.346801 4.245576 6.719796 2.184322 5.403724 4.754114 6.021320 2.729899 5.687110 3.603652 5.360610 7.069241 2.601703 3.094576 7.002751 5.253064 2.958503 2.574331 7.024279 5.303504 1.780029 0.000000 3.535181 5.452277 2.191481 5.412481 4.756053 6.672321 1.108201 4.714886 6.098069 7.061723 2.124830 3.274579 6.524710 6.392214 7.119545 6.061110 3.804765 3.840530 4.558196 5.791748 2.462101 2.529959 6.481583 5.271898 4.923615 4.906507 7.583058 6.730910 0.000000 2.831460 5.575198 2.191568 5.664765 4.294972 6.956591 1.109203 4.702022 5.336332 7.277699 2.124917 3.269488 5.728965 6.813607 6.326229 6.664845 3.081444 2.662836 4.792977 5.567308 2.528122 3.097519 6.657496 5.866380 4.542761 4.796769 7.749337 7.283031 1.776199 0.000000 5.895156 3.534498 5.668837 2.192030 7.047762 4.762697 4.743550 1.108113 7.719321 6.087413 3.289368 2.129497 7.073929 6.477244 6.760158 7.028324 5.045514 6.370357 3.830483 3.811065 6.683738 5.568191 2.511174 2.482583 7.911170 6.874318 4.997043 4.866744 5.097238 5.217947 0.000000 5.049994 2.892789 5.293539 2.186755 6.121324 4.269428 4.645530 1.109349 6.492661 5.390017 3.238161 2.114479 5.666596 5.968515 5.222951 6.671694 4.038925 5.436915 3.324723 2.641075 6.366077 5.341308 2.460254 3.093356 7.093028 6.064233 4.400675 4.772932 5.346585 4.972489 1.776043 0.000000 2.835276 6.115934 4.259443 7.283131 2.188567 6.853477 5.341236 7.088923 1.108949 6.166633 5.761202 6.292764 2.111332 5.876521 3.239333 5.929227 3.192772 2.602335 5.530912 5.541267 4.448887 4.765940 8.024584 7.891301 2.507640 3.097516 7.454983 7.665876 6.286175 5.263367 8.127794 6.845378 0.000000 3.534521 6.015350 4.752701 7.397038 2.188536 6.366735 6.095006 7.570253 1.108039 5.336226 6.446724 6.891826 2.109982 4.911351 3.233878 4.898201 3.852816 3.804391 5.427461 5.586649 4.944650 4.874176 8.108624 7.901972 2.453655 2.524487 7.000123 7.123629 6.934288 6.304817 8.656147 7.452743 1.777187 0.000000 4.902389 2.768013 5.626578 4.262565 4.458382 2.191783 6.419844 5.258393 4.383132 1.108897 5.797800 5.438920 3.458883 2.113078 3.050343 3.248664 4.249102 5.781630 2.940006 2.627860 6.487643 5.106694 4.572979 4.758890 5.418230 3.730206 2.573076 3.097369 7.164168 7.111085 6.262255 5.266900 5.376195 4.593976 0.000000 6.342660 3.525360 6.782605 4.763930 5.847441 2.194971 7.546835 6.090459 5.954816 1.107928 6.874620 6.431250 5.180212 2.110003 4.799922 3.236699 5.758086 7.319728 3.800581 3.812127 7.605312 6.040699 4.906271 4.961172 6.685446 4.928402 2.429164 2.576562 8.117175 8.381146 6.941937 6.289117 7.006649 6.005667 1.780749 0.000000 4.844989 4.185186 6.145465 5.366972 4.661766 4.528790 6.742606 5.635734 3.785141 4.153237 6.143871 5.803567 2.308886 4.968280 1.074384 5.863169 4.063272 5.183242 4.456398 3.202739 6.982658 6.187772 5.550321 6.292125 5.685678 4.653238 4.503431 5.626496 7.765393 6.982679 6.670309 5.059166 4.263058 4.263779 3.100998 4.737595 0.000000 4.903929 4.902701 4.626944 5.993297 4.200873 4.621193 5.793467 6.818755 5.203552 3.784755 5.932800 6.244431 5.534912 2.309053 6.088820 1.074442 5.071518 5.955621 4.103537 5.491284 4.934920 3.646906 6.810620 5.738563 4.401881 3.153037 5.645738 4.501259 5.980754 6.733369 7.644988 7.405306 6.192781 5.146414 4.284647 4.262520 6.737919 0.000000 C16H22 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 0 192.17119999999994 AuxInfo=1/0/N:15,16,13,14,9,10,5,6,1,2,3,4,7,8,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.2,2.2,3.2,4.2,15.2,16.2/rA:38CCCCCCCCCCC2C2C2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8s11;s9;s10;s13;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4258793 0.4011011 0.2845188 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= 9870 NPrTT= 49230 LenC2= 9188 LenP2D= 29595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.11D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 202 202 202 202 202 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -621.480079121152 -621.601755825857 -0.121676704705 -621.808475665091 -0.206719839234 -621.809658235231 -0.001182570140 -621.811639973633 -0.001981738402 -621.812687720667 -0.001047747034 -621.812705582301 -0.000017861634 -621.812748073034 -0.000042490733 -621.812747288556 0.000000784478 -621.812748365643 -0.000001077087 -621.812748446393 -0.000000080750 -621.812748459589 -0.000000013196 -621.812748459836 -0.000000000247 -621.812748460012 -0.000000000176 -621.812748459992 0.000000000020 -621.812748460 15 6.181014832137e+02 -3.463663502012e+03 1.212592310422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078639. IVT= 146674 IEndB= 146674 NGot= 2818572288 MDV= 2599801110 LenX= 2599801110 LenY= 2599759053 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942971. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.56D-15 1.00D-09 XBig12= 2.27D+02 6.12D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.56D-15 1.00D-09 XBig12= 1.23D+02 2.19D+00. 114 vectors produced by pass 2 Test12= 8.56D-15 1.00D-09 XBig12= 8.29D-01 1.08D-01. 114 vectors produced by pass 3 Test12= 8.56D-15 1.00D-09 XBig12= 1.53D-04 8.50D-04. 51 vectors produced by pass 4 Test12= 8.56D-15 1.00D-09 XBig12= 1.61D-08 9.91D-06. 3 vectors produced by pass 5 Test12= 8.56D-15 1.00D-09 XBig12= 6.34D-13 5.17D-08. 1 vectors produced by pass 6 Test12= 8.56D-15 1.00D-09 XBig12= 2.67D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 511 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.018 12.367 150.762 30.538 12.650 150.037 307.506 47.950 218.694 90.235 40.853 281.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1903.200S 2017-07-12T16:44:28.000+02:00 -9.91907 -9.91664 -9.91213 -9.91178 -9.90987 -9.90842 -9.89600 -9.89483 -9.89363 -9.89314 -9.89309 -9.89228 -9.88917 -9.88759 -9.88232 -9.88196 -0.73851 -0.73526 -0.71835 -0.70896 -0.67318 -0.66409 -0.64221 -0.62534 -0.60496 -0.56125 -0.54986 -0.51934 -0.51460 -0.47065 -0.46933 -0.43700 -0.42783 -0.41874 -0.40811 -0.40419 -0.40301 -0.38379 -0.37837 -0.37514 -0.37180 -0.35905 -0.35777 -0.33627 -0.33469 -0.30945 -0.30760 -0.29179 -0.29054 -0.28800 -0.28682 -0.27741 -0.27574 -0.23115 -0.22915 -0.22868 -0.22725 -0.20778 -0.20632 0.00676 0.01285 0.01394 0.02072 0.02687 0.03418 0.07871 0.08458 0.08974 0.09464 0.09683 0.10566 0.11006 0.11536 0.12061 0.13444 0.14237 0.14624 0.14822 0.15220 0.15454 0.15892 0.16721 0.17170 0.17385 0.17572 0.17950 0.18554 0.19002 0.19290 0.19566 0.19859 0.20875 0.21698 0.22464 0.22759 0.23417 0.23669 0.23940 0.24441 0.24895 0.25817 0.26565 0.26907 0.27808 0.28178 0.28812 0.28889 0.29386 0.29677 0.30649 0.31183 0.32323 0.33463 0.34054 0.35526 0.36979 0.37956 0.38558 0.39660 0.40287 0.41312 0.42394 0.42613 0.43293 0.44764 0.45244 0.45878 0.46014 0.46586 0.47570 0.47823 0.48693 0.49883 0.50965 0.51104 0.51989 0.53801 0.55059 0.55785 0.57317 0.58752 0.59923 0.60593 0.64741 0.67332 0.69693 0.72456 0.74894 0.81708 0.85058 0.85688 0.88732 0.89576 0.89762 0.90462 0.93322 0.94860 0.95548 0.95673 0.96493 0.98298 0.98826 1.01806 1.03182 1.03663 1.04103 1.07898 1.10056 1.10470 1.11773 1.12178 1.13538 1.15110 1.17082 1.18627 1.21512 1.22213 1.24264 1.28112 1.30109 1.30218 1.30918 1.33343 1.34895 1.37418 1.38328 1.44473 1.45649 22.37019 22.38297 22.42082 22.54462 22.55753 22.60178 22.61717 22.63912 22.65616 22.66479 22.67597 22.68476 22.69023 22.76555 22.76691 22.87734 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 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 -0.364455 -0.358068 -0.367470 -0.365884 -0.376317 -0.379821 -0.489324 -0.499499 -0.511297 -0.516426 -0.021992 -0.026542 0.242956 0.241624 -0.553997 -0.548384 0.244996 0.180106 0.238250 0.194649 0.195927 0.210706 0.192489 0.209052 0.191795 0.237784 0.199234 0.205495 0.229739 0.223553 0.229949 0.228488 0.223866 0.232864 0.248417 0.228367 0.274420 0.274749 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 C C C C C C C C C C C C C C C C 0.060647 0.074831 0.039163 0.035658 0.053262 0.024907 -0.036032 -0.041062 -0.054566 -0.039642 -0.021992 -0.026542 0.242956 0.241624 -0.279578 -0.273635 0.00000 6.42785196e-02 -5.64624610e-02 -1.93794050e-02 1.77018088e+02 1.23670796e+01 1.50762412e+02 3.05381298e+01 1.26497990e+01 1.50036801e+02 -9.9929 -0.0006 -0.0006 -0.0005 4.6958 9.6963 26.8593 33.3205 36.3746 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6513 33.2253 36.3086 47.2167 51.8395 60.8350 88.6678 117.9330 122.4865 126.4678 154.2383 168.8842 190.5215 203.4415 208.6838 245.0228 302.4123 326.7324 328.9052 342.8004 348.5736 357.8570 363.1540 490.9738 536.8529 544.4103 558.6664 625.9009 630.8193 633.6016 635.8059 676.6957 736.5956 743.0534 792.6540 809.0482 821.9205 837.3377 867.1022 870.3477 905.8931 926.4897 947.9311 977.2545 1019.3531 1029.9526 1064.0392 1069.2475 1081.5819 1083.6596 1085.6096 1088.1913 1135.4728 1141.5374 1161.2197 1184.7204 1187.2292 1220.6825 1222.6386 1259.0643 1262.7521 1281.5392 1282.5152 1290.3730 1294.4200 1314.3107 1317.7890 1322.7512 1325.0122 1341.2381 1345.0999 1363.5346 1366.3791 1453.3455 1455.3484 1457.6129 1458.7971 1461.7339 1463.5764 1464.5008 1469.2390 1480.5960 1485.4866 2131.5921 2133.0055 2273.7166 2960.9737 2963.1236 2965.7636 2966.5262 2968.5269 2969.8787 2972.3419 2972.8308 2977.0419 2977.6459 3011.7186 3012.9670 3018.2382 3018.9393 3023.6469 3025.1160 3033.8330 3034.9475 3054.2819 3055.6261 3424.6647 3424.8542 4.3261 4.0838 4.3258 3.9328 4.1456 4.1607 3.8964 1.9044 3.1955 2.1341 2.7470 2.3806 2.7838 2.5838 2.9119 2.3567 3.7083 3.5982 3.4864 2.8431 2.8869 3.5165 3.1831 3.2684 3.3242 3.5374 3.6285 1.2343 1.2247 1.2238 1.2143 2.1818 1.1987 1.2342 1.7311 1.9470 1.7531 1.7227 2.2353 2.1795 2.0137 1.6792 2.0487 2.7107 2.6315 2.4580 2.5542 2.9450 2.3642 2.0634 2.0886 2.0592 1.3306 1.2227 2.2527 1.1715 1.1563 1.2678 1.2579 1.3153 1.3343 1.2157 1.2045 1.1251 1.1120 1.3000 1.4132 1.2961 1.3141 1.4003 1.3696 1.5702 1.5625 1.0883 1.0843 1.0830 1.0868 1.0725 1.0798 1.0871 1.0757 1.0966 1.0972 6.0677 6.0561 11.6685 1.0630 1.0592 1.0591 1.0622 1.0597 1.0597 1.0615 1.0616 1.0624 1.0626 1.0975 1.0970 1.0975 1.0969 1.0972 1.0983 1.1028 1.1026 1.1038 1.1037 1.1575 1.1577 0.0018 0.0027 0.0034 0.0052 0.0066 0.0091 0.0180 0.0156 0.0282 0.0201 0.0385 0.0400 0.0595 0.0630 0.0747 0.0834 0.1998 0.2263 0.2222 0.1968 0.2067 0.2653 0.2473 0.4642 0.5645 0.6177 0.6672 0.2849 0.2871 0.2895 0.2892 0.5886 0.3832 0.4015 0.6408 0.7509 0.6978 0.7116 0.9902 0.9727 0.9737 0.8492 1.0846 1.5253 1.6110 1.5363 1.7038 1.9838 1.6295 1.4277 1.4503 1.4367 1.0108 0.9387 1.7897 0.9688 0.9602 1.1131 1.1079 1.2285 1.2536 1.1763 1.1673 1.1037 1.0978 1.3230 1.4459 1.3361 1.3593 1.4842 1.4600 1.7200 1.7187 1.3544 1.3532 1.3557 1.3626 1.3502 1.3628 1.3737 1.3681 1.4163 1.4265 16.2435 16.2341 35.5416 5.4911 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