Gaussian 09 GINC-KIMIK2073 CBGUSER 000092563 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:11,10,9,8,6,12,5,7,4,3,2,1/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s5s7;s3;s4;s9s10;s1s7;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10193.inp" -scrdir="/scratch/" chk=000092563.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092563 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 30 3 6 7 13 4 9 14 5 10 15 6 8 16 17 18 8 12 19 20 21 11 22 23 11 24 25 26 27 28 29 1.416 0.9723 1.5453 1.5337 1.5509 1.0923 1.5489 1.5294 1.0966 1.543 1.5295 1.0965 1.5305 1.5425 1.092 1.0946 1.0933 1.5467 1.525 1.0974 1.095 1.0963 1.5211 1.0956 1.0945 1.5215 1.0945 1.0959 1.0936 1.0965 1.0948 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 3 6 6 7 2 2 2 4 4 9 3 3 3 5 5 10 4 4 4 6 6 8 2 2 2 5 5 17 2 2 2 8 8 12 5 5 5 7 7 20 3 3 3 11 11 22 4 4 4 11 11 24 9 9 9 10 10 26 1 1 1 7 7 28 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 11 11 11 11 11 11 12 12 12 12 12 12 30 6 7 13 7 13 13 4 9 14 9 14 14 5 10 15 10 15 15 6 8 16 8 16 16 5 17 18 17 18 18 8 12 19 12 19 19 7 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 107.1569 102.3904 107.5557 113.8646 101.9634 115.4299 114.2859 102.8152 115.5037 111.7662 105.972 110.8766 109.5397 102.903 105.8708 110.9581 115.1759 111.6754 109.8797 102.8716 108.6994 114.1504 100.8784 115.4658 113.471 93.7464 113.6097 113.8407 113.0215 113.7444 108.4537 102.5095 112.9332 111.4249 112.3288 109.3156 108.2526 103.2109 112.072 109.9646 111.7429 111.8906 107.9667 103.9683 111.9392 111.6619 110.3411 111.7237 107.2704 104.165 111.6665 111.7997 111.7146 110.2708 107.2853 103.4198 112.3256 110.2479 112.3164 110.2337 108.2581 108.5833 108.7258 108.4275 110.3992 112.1437 108.487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 6 6 6 7 7 7 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 6 6 6 13 13 13 2 2 2 9 9 9 14 14 14 2 2 2 4 4 4 14 14 14 3 3 3 10 10 10 15 15 15 3 3 3 5 5 5 15 15 15 4 4 4 8 8 8 16 16 16 4 4 4 6 6 6 16 16 16 2 2 2 12 12 12 19 19 19 2 2 2 8 8 8 19 19 19 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 1 1 1 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 7 28 29 4 9 14 4 9 14 4 9 14 5 17 18 5 17 18 5 17 18 8 12 19 8 12 19 8 12 19 5 10 15 5 10 15 5 10 15 11 22 23 11 22 23 11 22 23 6 8 16 6 8 16 6 8 16 11 24 25 11 24 25 11 24 25 2 17 18 2 17 18 2 17 18 7 20 21 7 20 21 7 20 21 5 20 21 5 20 21 5 20 21 1 28 29 1 28 29 1 28 29 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 -179.3909 -59.2416 58.5239 35.8266 -79.0826 154.7961 -71.1571 173.9337 47.8123 161.1324 46.2232 -79.8982 -55.2883 -172.4393 62.7524 55.949 -61.2019 173.9897 -179.5602 63.2889 -61.5195 73.7089 -165.1979 -43.1007 -33.5738 87.5195 -150.3833 -158.8252 -37.7319 84.3653 -0.9657 -122.2205 118.6054 120.6625 -0.5923 -119.7663 -120.5544 118.1908 -0.9832 137.6524 18.5509 -101.7381 24.5632 -94.5383 145.1728 -95.0996 145.7989 25.51 -34.3263 72.0367 -160.1872 80.3622 -173.2749 -45.4988 -153.3991 -47.0361 80.7399 -23.6139 -144.3352 95.4504 -136.5782 102.7005 -17.5139 96.2688 -24.4524 -144.6669 54.7921 172.4323 -63.3282 -57.4673 60.1729 -175.5876 179.7986 -62.5613 61.6782 -69.5142 50.8698 170.9653 38.2158 158.5998 -81.3047 162.3256 -77.2904 42.8051 -2.7632 -123.3719 115.4204 -124.2709 115.1204 -6.0873 115.5472 -5.0616 -126.2693 -175.8125 65.0839 -56.0193 -60.4698 -179.5734 59.3234 60.3262 -58.7774 -179.8806 -39.4641 -160.796 78.3751 80.7232 -40.6087 -161.4375 -160.0322 78.636 -42.1929 39.1397 160.4778 -78.7095 159.8287 -78.8332 41.9795 -80.9604 40.3777 161.1905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5677 LenP2D= 20025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.30D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00405 0.00565 0.00642 0.01471 0.01622 0.01781 0.02242 0.02410 0.02872 0.03120 0.03232 0.03839 0.04079 0.04148 0.04302 0.04434 0.04448 0.04538 0.04831 0.05001 0.05053 0.05165 0.05285 0.05385 0.05459 0.05578 0.05622 0.05760 0.05908 0.06073 0.06464 0.06606 0.06847 0.06939 0.07107 0.07125 0.07454 0.07698 0.08624 0.08950 0.09516 0.10097 0.10865 0.11104 0.11274 0.12984 0.13579 0.15639 0.16034 0.18696 0.21191 0.21885 0.22321 0.23395 0.25080 0.25673 0.26844 0.27378 0.28033 0.28341 0.29047 0.29114 0.30042 0.30173 0.33190 0.33810 0.34042 0.34073 0.34092 0.34107 0.34138 0.34162 0.34267 0.34295 0.34300 0.34320 0.34393 0.34424 0.34512 0.34577 0.34711 0.36920 0.53099 RFO step: Lambda=-3.25494542D-07. 1 2 0.00081057 0.00000036 0.00000037 0.00000030 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 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 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 2.78851 1.87141 2.94956 2.94713 2.95833 2.08806 3.00438 2.94017 2.09122 2.94823 2.94076 2.09096 2.94245 2.94367 2.08580 2.08814 2.08629 2.97724 2.89357 2.09177 2.08638 2.08852 2.93192 2.09430 2.08842 2.93167 2.08816 2.09435 2.08924 2.09378 2.10199 2.10246 1.90906 1.77699 1.87659 1.98227 1.78197 2.03163 1.99061 1.79550 2.02734 1.92759 1.84583 1.94472 1.91790 1.79557 1.84562 1.94376 2.02646 1.92622 1.92099 1.78174 1.89231 1.98426 1.76500 2.02722 1.98959 1.64630 1.98410 1.97906 1.97157 1.98529 1.89135 1.79161 1.97015 1.92352 1.97731 1.93429 1.86773 1.80820 1.96091 1.94246 1.95844 1.92406 1.87090 1.82685 1.92339 1.96284 1.91143 1.96835 1.87124 1.82876 1.96281 1.92106 1.96834 1.91209 1.87098 1.80432 1.97278 1.91775 1.97364 1.91832 1.87665 1.87044 1.92767 1.92856 1.91704 1.92782 1.89255 -3.13922 -1.05144 1.04261 0.62076 -1.38637 2.69800 -1.24488 3.03117 0.83236 2.81887 0.81174 -1.38708 -0.97462 -3.02386 1.08860 0.96379 -1.08545 3.02701 -3.13988 1.09407 -1.07665 1.27666 -2.87170 -0.78448 -0.58549 1.54934 -2.64663 -2.79196 -0.65714 1.43008 -0.00888 -2.14238 2.05436 2.12569 -0.00782 -2.09426 -2.07413 2.07555 -0.01090 2.39481 0.34116 -1.74559 0.41628 -1.63737 2.55907 -1.68468 2.54485 0.45810 -0.60754 1.24637 -2.80464 1.39897 -3.03031 -0.79814 -2.68306 -0.82915 1.40302 -0.40375 -2.54778 1.65060 -2.38177 1.75739 -0.32742 1.69762 -0.44640 -2.53121 0.97018 3.02970 -1.08795 -0.98122 1.07830 -3.03935 3.13885 -1.08481 1.08073 -1.22080 0.89686 2.99510 0.64468 2.76233 -1.42261 2.83325 -1.33228 0.76596 -0.03577 -2.15508 2.04421 -2.16574 1.99813 -0.08576 2.01775 -0.10156 -2.18546 -3.12061 1.06798 -1.01879 -1.09366 3.09494 1.00817 1.04346 -1.05113 -3.13790 -0.66967 -2.80972 1.37717 1.39215 -0.74791 -2.84421 -2.80887 1.33426 -0.76204 0.66497 2.80445 -1.38146 2.80541 -1.33830 0.75897 -1.39549 0.74400 2.84127 0.00019 -0.00011 0.00003 -0.00007 0.00004 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00005 0.00007 -0.00001 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00004 -0.00002 0.00005 -0.00002 0.00003 0.00002 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00003 0.00002 -0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 0.00003 0.00004 0.00002 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0.00069 0.00060 0.00033 0.00086 0.00077 0.00050 -0.00001 0.00065 -0.00028 0.00023 0.00088 -0.00004 -0.00039 0.00026 -0.00066 -0.00057 -0.00088 -0.00086 -0.00015 -0.00045 -0.00043 -0.00036 -0.00066 -0.00065 0.00032 0.00068 0.00057 0.00029 0.00065 0.00054 -0.00002 0.00034 0.00023 0.00081 -0.00013 0.00018 -0.00036 0.00020 -0.00005 -0.00004 0.00001 -0.00005 -0.00009 0.00001 0.00002 0.00023 0.00010 -0.00003 0.00004 0.00001 0.00007 -0.00002 -0.00004 0.00010 -0.00006 0.00014 -0.00006 0.00005 0.00001 0.00006 -0.00007 0.00001 -0.00002 -0.00006 -0.00010 0.00001 -0.00016 0.00055 0.00016 -0.00037 -0.00020 0.00001 0.00016 0.00029 0.00002 -0.00017 -0.00004 -0.00025 -0.00015 0.00015 -0.00005 0.00012 0.00023 -0.00030 0.00025 -0.00041 0.00000 0.00019 -0.00001 -0.00001 0.00005 -0.00036 0.00006 0.00006 0.00035 -0.00013 0.00015 0.00019 0.00010 -0.00005 -0.00048 0.00007 -0.00017 0.00012 -0.00040 0.00017 0.00036 -0.00007 -0.00013 0.00030 -0.00008 0.00019 -0.00005 -0.00020 -0.00019 0.00004 0.00034 0.00010 -0.00006 -0.00023 -0.00011 0.00024 -0.00007 0.00013 -0.00016 -0.00005 -0.00041 -0.00033 -0.00012 0.00018 0.00034 0.00033 -0.00064 -0.00086 -0.00074 0.00050 0.00046 0.00055 0.00079 0.00076 0.00084 0.00023 0.00019 0.00028 0.00001 0.00004 0.00046 0.00043 0.00046 0.00088 0.00005 0.00007 0.00049 -0.00122 -0.00108 -0.00079 -0.00107 -0.00093 -0.00064 -0.00056 -0.00042 -0.00013 -0.00062 -0.00076 -0.00046 -0.00029 -0.00042 -0.00013 -0.00072 -0.00085 -0.00056 0.00089 0.00060 0.00070 0.00065 0.00036 0.00046 0.00094 0.00065 0.00075 0.00064 0.00082 0.00047 0.00078 0.00096 0.00061 0.00067 0.00085 0.00051 0.00003 0.00000 0.00003 0.00005 0.00002 0.00005 -0.00010 -0.00013 -0.00010 -0.00020 -0.00057 -0.00041 0.00010 -0.00026 -0.00011 -0.00002 -0.00038 -0.00022 -0.00120 -0.00104 -0.00133 -0.00097 -0.00081 -0.00110 -0.00086 -0.00070 -0.00099 0.00117 0.00104 0.00078 0.00087 0.00074 0.00047 0.00115 0.00102 0.00076 -0.00024 0.00030 -0.00044 0.00005 0.00059 -0.00015 -0.00054 0.00000 -0.00074 -0.00068 -0.00090 -0.00095 -0.00031 -0.00054 -0.00059 -0.00047 -0.00069 -0.00074 0.00035 0.00065 0.00056 0.00034 0.00064 0.00055 0.00008 0.00037 0.00029 2.78932 1.87128 2.94974 2.94677 2.95852 2.08801 3.00434 2.94018 2.09116 2.94813 2.94077 2.09098 2.94268 2.94377 2.08577 2.08818 2.08630 2.97731 2.89355 2.09173 2.08648 2.08847 2.93205 2.09424 2.08847 2.93167 2.08822 2.09428 2.08925 2.09376 2.10193 2.10236 1.90907 1.77683 1.87713 1.98244 1.78160 2.03143 1.99061 1.79566 2.02764 1.92761 1.84566 1.94468 1.91765 1.79542 1.84577 1.94372 2.02658 1.92645 1.92070 1.78200 1.89190 1.98426 1.76519 2.02721 1.98958 1.64635 1.98374 1.97912 1.97163 1.98565 1.89122 1.79176 1.97034 1.92362 1.97726 1.93381 1.86781 1.80803 1.96103 1.94206 1.95861 1.92442 1.87082 1.82672 1.92369 1.96275 1.91161 1.96830 1.87104 1.82857 1.96285 1.92141 1.96845 1.91204 1.87074 1.80421 1.97303 1.91768 1.97378 1.91816 1.87660 1.87002 1.92734 1.92844 1.91722 1.92817 1.89288 -3.13987 -1.05230 1.04187 0.62126 -1.38591 2.69855 -1.24408 3.03193 0.83321 2.81911 0.81193 -1.38679 -0.97461 -3.02382 1.08907 0.96422 -1.08500 3.02790 -3.13983 1.09414 -1.07616 1.27544 -2.87278 -0.78527 -0.58656 1.54841 -2.64727 -2.79252 -0.65756 1.42995 -0.00950 -2.14314 2.05389 2.12540 -0.00824 -2.09439 -2.07485 2.07469 -0.01146 2.39570 0.34176 -1.74489 0.41694 -1.63701 2.55953 -1.68374 2.54550 0.45885 -0.60690 1.24719 -2.80417 1.39975 -3.02935 -0.79753 -2.68239 -0.82830 1.40353 -0.40373 -2.54778 1.65062 -2.38172 1.75741 -0.32737 1.69752 -0.44654 -2.53131 0.96998 3.02913 -1.08836 -0.98112 1.07804 -3.03945 3.13883 -1.08519 1.08050 -1.22200 0.89582 2.99376 0.64371 2.76153 -1.42371 2.83239 -1.33298 0.76497 -0.03460 -2.15404 2.04499 -2.16488 1.99887 -0.08529 2.01890 -0.10054 -2.18470 -3.12086 1.06828 -1.01923 -1.09361 3.09553 1.00802 1.04292 -1.05113 -3.13864 -0.67035 -2.81062 1.37621 1.39183 -0.74844 -2.84479 -2.80933 1.33357 -0.76278 0.66532 2.80510 -1.38090 2.80575 -1.33766 0.75953 -1.39541 0.74437 2.84156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000024 0.004064 0.000811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.178691e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 30 3 6 7 13 4 9 14 5 10 15 6 8 16 17 18 8 12 19 20 21 11 22 23 11 24 25 26 27 28 29 1.4756 0.9903 1.5608 1.5596 1.5655 1.105 1.5899 1.5559 1.1066 1.5601 1.5562 1.1065 1.5571 1.5577 1.1038 1.105 1.104 1.5755 1.5312 1.1069 1.1041 1.1052 1.5515 1.1083 1.1051 1.5514 1.105 1.1083 1.1056 1.108 1.1123 1.1126 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 3 3 3 6 6 7 2 2 2 4 4 9 3 3 3 5 5 10 4 4 4 6 6 8 2 2 2 5 5 17 2 2 2 8 8 12 5 5 5 7 7 20 3 3 3 11 11 22 4 4 4 11 11 24 9 9 9 10 10 26 1 1 1 7 7 28 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 11 11 11 11 11 11 12 12 12 12 12 12 30 6 7 13 7 13 13 4 9 14 9 14 14 5 10 15 10 15 15 6 8 16 8 16 16 5 17 18 17 18 18 8 12 19 12 19 19 7 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 109.381 101.8141 107.5205 113.5759 102.0991 116.4038 114.0533 102.8745 116.1583 110.4428 105.758 111.4242 109.8875 102.8785 105.7461 111.3694 116.1076 110.3641 110.0648 102.0864 108.4214 113.6899 101.1272 116.1511 113.9951 94.326 113.6805 113.3918 112.9629 113.7489 108.3662 102.6518 112.8811 110.2093 113.2915 110.8269 107.0133 103.6021 112.3517 111.295 112.2106 110.2407 107.1944 104.6706 110.202 112.4622 109.5168 112.7781 107.2139 104.78 112.4605 110.0688 112.7779 109.5549 107.199 103.3798 113.0322 109.8791 113.0815 109.9115 107.5244 107.168 110.4476 110.4985 109.8383 110.4561 108.4352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 30 30 30 6 6 6 7 7 7 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 6 6 6 13 13 13 2 2 2 9 9 9 14 14 14 2 2 2 4 4 4 14 14 14 3 3 3 10 10 10 15 15 15 3 3 3 5 5 5 15 15 15 4 4 4 8 8 8 16 16 16 4 4 4 6 6 6 16 16 16 2 2 2 12 12 12 19 19 19 2 2 2 8 8 8 19 19 19 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 1 1 1 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 7 28 29 4 9 14 4 9 14 4 9 14 5 17 18 5 17 18 5 17 18 8 12 19 8 12 19 8 12 19 5 10 15 5 10 15 5 10 15 11 22 23 11 22 23 11 22 23 6 8 16 6 8 16 6 8 16 11 24 25 11 24 25 11 24 25 2 17 18 2 17 18 2 17 18 7 20 21 7 20 21 7 20 21 5 20 21 5 20 21 5 20 21 1 28 29 1 28 29 1 28 29 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 -179.8642 -60.243 59.7371 35.5671 -79.4333 154.584 -71.3261 173.6734 47.6908 161.5095 46.5091 -79.4736 -55.8417 -173.2545 62.3725 55.2209 -62.1919 173.4351 -179.9016 62.6856 -61.6874 73.1473 -164.5362 -44.9474 -33.546 88.7706 -151.6407 -159.9677 -37.6512 81.9376 -0.5086 -122.7495 117.7061 121.793 -0.4479 -119.9923 -118.8391 118.9201 -0.6244 137.2127 19.547 -100.0147 23.8514 -93.8144 146.6239 -96.5252 145.8091 26.2473 -34.8092 71.4118 -160.6942 80.155 -173.6239 -45.7299 -153.7278 -47.5068 80.3872 -23.1335 -145.977 94.5722 -136.4656 100.6908 -18.76 97.2666 -25.577 -145.0278 55.587 173.5889 -62.335 -56.2197 61.7822 -174.1417 179.843 -62.1551 61.921 -69.9465 51.3862 171.6064 36.9374 158.2701 -81.5097 162.3334 -76.3339 43.8863 -2.0494 -123.4769 117.1246 -124.0879 114.4845 -4.9139 115.6084 -5.8192 -125.2176 -178.798 61.1908 -58.3724 -62.6619 177.327 57.7638 59.7859 -60.2252 -179.7884 -38.369 -160.9851 78.9058 79.7642 -42.8519 -162.961 -160.9363 76.4477 -43.6615 38.1001 160.6834 -79.1519 160.738 -76.6787 43.486 -79.9555 42.6279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:11,10,9,8,6,12,5,7,4,3,2,1/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s5s7;s3;s4;s9s10;s1s7;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.784786 0.000000 4.878320 1.545265 0.000000 5.155859 2.418409 1.548898 0.000000 4.302544 2.236356 2.418143 1.543033 0.000000 4.298134 1.533698 2.399403 2.403209 1.530461 0.000000 2.388941 1.550864 2.497748 2.928908 2.421179 2.396559 0.000000 2.920426 2.415905 2.955396 2.507281 1.542512 2.369118 1.546700 0.000000 6.274057 2.600382 1.529383 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6.720445 3.548760 2.508416 1.556184 2.644337 3.186419 4.420771 3.966616 2.434724 0.000000 7.310239 3.775596 2.459801 2.461755 3.771136 3.885451 4.899386 4.906443 1.551503 1.551372 0.000000 1.475619 2.580583 3.895361 4.433113 3.625723 3.226765 1.531213 2.595102 5.184117 5.812390 6.274143 0.000000 4.156139 1.104952 2.244266 3.458387 3.341445 2.277225 2.254265 3.445224 2.873706 4.347486 4.269141 2.751848 0.000000 4.863561 2.206219 1.106624 2.244444 3.220215 3.376770 2.658879 3.315312 2.194711 3.261254 3.016200 4.028417 2.725042 0.000000 5.308245 3.211597 2.243644 1.106488 2.204487 3.374184 3.280142 2.670220 3.268259 2.197164 3.026703 4.784669 4.222948 2.397274 0.000000 5.084242 3.339494 3.455501 2.244115 1.103757 2.271056 3.457578 2.245695 4.331713 2.868813 4.260165 4.462626 4.348976 4.230376 2.730044 0.000000 4.124024 2.244440 3.438720 3.435965 2.233383 1.104997 2.712508 2.671948 4.210249 4.215875 4.971313 2.977800 2.703343 4.302946 4.293259 2.683090 0.000000 5.482983 2.240137 2.701031 2.708914 2.242310 1.104019 3.444094 3.425037 2.876089 2.897513 3.459502 4.238208 2.692815 3.785459 3.792018 2.692813 1.791272 0.000000 2.617870 2.207536 2.636552 3.255058 3.189160 3.371460 1.106915 2.224301 4.111086 4.741732 5.031714 2.135819 2.748567 2.294875 3.272209 4.199980 3.793904 4.292853 0.000000 3.319466 3.248989 3.374905 2.729649 2.225650 3.385988 2.239682 1.104064 4.856672 4.190506 5.144378 3.311425 4.256446 3.428700 2.400036 2.731400 3.761250 4.323260 2.388710 0.000000 2.727938 3.185289 3.995005 3.504269 2.213238 2.834740 2.215499 1.105199 5.368525 4.819947 5.865075 2.591865 4.045528 4.378600 3.680083 2.525602 2.663230 3.869959 2.985314 1.778158 0.000000 6.523963 2.682850 2.199971 3.041916 3.671811 2.889655 4.201937 4.685601 1.108253 2.830286 2.187298 5.212886 2.694330 3.051979 3.999094 4.381898 3.795999 2.302605 4.583707 5.322725 5.482405 0.000000 6.790971 3.257630 2.226210 3.435364 4.518650 4.094885 4.495771 5.202064 1.105144 3.419237 2.226252 5.628400 3.206337 2.400731 4.015331 5.378702 5.068992 3.849624 4.438675 5.568044 6.176334 1.781711 0.000000 7.380626 4.525780 3.432437 2.226361 3.261588 4.109434 5.192246 4.502128 3.418621 1.105008 2.226027 6.622480 5.391247 4.002749 2.401736 3.212689 5.076872 3.878253 5.434609 4.509397 5.315735 3.892929 4.299414 0.000000 6.930847 3.691167 3.047328 2.198555 2.676725 2.906798 4.697826 4.193684 2.832602 1.108282 2.187697 5.925941 4.412082 3.998928 3.049810 2.675156 3.806243 2.336449 5.237123 4.631737 4.866681 2.788333 3.894810 1.781453 0.000000 8.275462 4.606106 3.442634 3.443831 4.599126 4.545540 5.859318 5.861389 2.229729 2.230220 1.105578 7.162343 4.968515 4.050738 4.060635 4.954408 5.571846 3.884883 6.063372 6.166395 6.757932 2.472002 2.721213 2.723171 2.472177 0.000000 7.631098 4.359993 2.853185 2.858012 4.361034 4.700838 5.276268 5.293696 2.191769 2.192070 1.107979 6.725315 4.876847 3.016167 3.032740 4.877822 5.805257 4.438738 5.184463 5.318209 6.328307 3.088884 2.477730 2.477166 3.089158 1.785390 0.000000 2.135778 2.838626 4.135966 5.011089 4.428527 3.789794 2.176675 3.552902 5.258381 6.321250 6.532073 1.112328 2.585686 4.154003 5.407355 5.354560 3.606660 4.664048 2.469735 4.220710 3.685572 5.255038 5.504757 7.212112 6.460691 7.380106 6.959488 0.000000 2.136608 2.825692 4.302311 4.684907 3.599468 2.960236 2.184769 2.835197 5.451674 5.921200 6.502632 1.112575 2.960154 4.684075 5.199144 4.268161 2.351974 3.910390 3.073909 3.755084 2.529757 5.273541 6.017216 6.754269 5.827289 7.292791 7.105150 1.804938 0.000000 0.990305 4.589459 5.790179 6.151412 5.230336 5.090691 3.291959 3.883749 7.162201 7.613223 8.186528 2.031753 4.744822 5.752111 6.281738 5.873244 4.646521 6.138687 3.525689 4.267616 3.466141 7.241931 7.563899 8.303510 7.753491 9.119993 8.548540 2.408535 2.406339 0.000000 2.3202903 0.5665361 0.5230051 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= 154 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5661 LenP2D= 19891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.13D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.177821541327 -504.238946496852 -0.061124955524 -504.479023416521 -0.240076919670 -504.480842889651 -0.001819473130 -504.483487506474 -0.002644616822 -504.483535358772 -0.000047852299 -504.483546871994 -0.000011513221 -504.483407738084 0.000139133909 -504.483408129862 -0.000000391778 -504.483408128617 0.000000001245 -504.483408178411 -0.000000049794 -504.483408178927 -0.000000000516 -504.483408179025 -0.000000000098 -504.483408179029 -0.000000000005 -504.483408179 14 5.026937038874e+02 -2.720950751434e+03 9.404100021923e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.74743134e-02 -3.97338182e-01 -5.08396320e-01 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 8 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 -0.016042920 0.019379409 0.024700495 -0.004637400 -0.011320237 0.003613282 -0.006985593 -0.009826281 -0.001020798 -0.002673197 0.011351801 -0.001079684 -0.001288606 0.013442312 0.002932304 0.003185254 -0.000253850 -0.006257025 -0.006751951 -0.003781613 -0.004781432 0.002526773 0.009432750 0.001434056 0.001764467 -0.011306779 0.003222927 0.005970695 0.009797553 0.004139732 0.012510963 -0.001778666 -0.003532348 0.017300853 -0.010406380 -0.004366727 -0.001457994 -0.008282954 -0.001350803 -0.003298228 -0.003785252 0.004539519 -0.001808854 0.004294619 0.004709052 0.002398659 0.007608050 -0.001401829 -0.004509437 0.001064468 -0.004244644 0.005282636 -0.001477423 -0.004094140 -0.001162781 -0.005656418 0.004026151 -0.000911795 0.003984710 0.004642038 -0.005694588 0.001649824 -0.000950606 -0.001527995 -0.000203180 -0.007256002 0.000941008 -0.007632353 0.000968067 0.003442949 0.006758841 0.001369798 -0.001333897 0.001281595 -0.006998016 0.008209055 -0.001369417 -0.001976607 0.002500281 -0.000712248 0.006447909 0.004173132 -0.013653265 -0.002425062 0.007324811 0.001494834 -0.013532216 -0.017446300 -0.000094448 -0.001477391 0.024700495 0.007102853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -504.493792131281 -504.493821721205 -0.000029589924 -504.493819559675 0.000002161530 -504.493823534779 -0.000003975104 -504.493823564478 -0.000000029699 -504.493823569477 -0.000000004998 -504.493823569550 -0.000000000073 -504.493823569546 0.000000000004 -504.493823569565 -0.000000000019 -504.493823570 9 5.017991149178e+02 -2.696755097239e+03 9.288938307112e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 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 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 -18.751537 -9.935219 -9.892340 -9.889880 -9.887896 -9.886375 -9.884486 -9.882693 -9.881409 -9.880742 -9.879743 -9.875675 -0.915852 -0.789271 -0.725641 -0.668020 -0.650513 -0.611398 -0.607135 -0.573409 -0.507731 -0.489327 -0.483115 -0.460482 -0.446801 -0.439347 -0.420791 -0.409667 -0.387594 -0.374125 -0.353394 -0.349752 -0.329207 -0.306072 -0.300647 -0.293513 -0.286910 -0.282720 -0.278754 -0.268100 -0.264663 -0.259547 -0.255055 -0.252861 -0.245605 -0.210327 0.040374 0.084509 0.088891 0.099528 0.101035 0.110096 0.118305 0.122781 0.126876 0.131391 0.137303 0.145011 0.151167 0.154552 0.158051 0.165793 0.179272 0.186755 0.191829 0.200216 0.203408 0.209429 0.215432 0.218479 0.233381 0.235490 0.246645 0.251054 0.258675 0.271254 0.282009 0.286182 0.299485 0.317059 0.323522 0.333818 0.335857 0.348685 0.355734 0.370603 0.397250 0.400312 0.406435 0.425578 0.434099 0.449232 0.449921 0.454362 0.468355 0.470398 0.476658 0.485233 0.488273 0.506048 0.529731 0.539184 0.553266 0.554468 0.571304 0.592179 0.601483 0.647890 0.661837 0.687240 0.729000 0.797421 0.803395 0.825483 0.880649 0.918804 0.923204 0.946279 0.969250 0.971642 1.015900 1.027254 1.041736 1.052381 1.066658 1.079366 1.089326 1.110353 1.134752 1.164803 1.174575 1.194838 1.204650 1.219249 1.223969 1.258840 1.304640 1.346912 1.351966 1.369791 1.462571 1.523257 1.548144 1.682905 22.460246 22.551774 22.566345 22.605423 22.651719 22.666995 22.676882 22.686862 22.704026 22.710813 22.726496 41.496019 29.119132 15.959419 15.958191 15.957742 15.958438 15.958120 15.958295 15.958429 15.956906 15.957609 15.957665 15.957398 2.546029 1.258674 1.338850 1.481142 1.437013 1.442217 1.386842 1.549038 1.307295 1.362958 1.306330 1.289045 1.346136 0.993064 1.102270 1.021559 1.105105 1.030779 1.210537 1.069825 1.293884 1.149102 1.408957 1.296414 1.235074 1.308034 1.358069 1.666266 1.205572 1.383764 1.400603 1.285658 1.507811 2.158295 1.433300 1.086247 1.204178 1.048936 1.288426 1.119597 1.070639 1.110589 1.234103 1.198251 1.272809 1.335063 1.158034 1.356234 1.279403 1.318547 1.469925 1.382167 1.226709 1.236129 1.362824 1.437459 1.308398 1.472440 1.118976 1.365578 1.226389 1.347748 1.565723 1.412262 1.490946 1.436773 1.338483 1.544338 1.343577 1.603008 1.557267 1.623939 1.331619 2.085952 1.595746 1.586272 1.622058 1.807429 2.435776 2.853298 1.725717 2.679212 2.421272 2.337537 2.715799 2.488299 2.229514 2.064762 1.921686 1.778254 1.885760 1.727300 2.035609 1.666709 1.566647 1.864934 2.410207 1.808228 1.811177 2.210883 2.567091 2.446061 3.144380 3.062322 3.087230 2.889739 3.060972 3.076740 3.050499 3.039299 2.677251 2.938342 2.704341 2.951668 2.975093 2.679536 2.766618 2.672496 2.889010 2.823810 2.757187 2.762950 2.790824 2.738024 2.905719 2.983539 2.788493 2.905328 2.862381 3.051186 3.013674 4.630916 57.419860 57.414948 57.413188 57.415326 57.406132 57.397084 57.403180 57.374712 57.370225 57.384208 57.387063 105.851233 5.017991149178D+02 PT785S 2017-06-19T22:40:50.000+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 O 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 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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 1 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13237 0.85948 0.94531 0.92015 0.96355 1.27610 1.19068 0.20536 0.49724 0.46261 1.17439 0.81403 0.72245 0.62242 0.85705 0.89439 0.84514 0.06363 0.22050 0.05664 1.17439 0.81403 0.72231 0.58981 0.85997 0.84931 0.88677 0.03854 0.04878 0.12642 1.17439 0.81407 0.72300 0.58324 0.85609 0.84995 0.89122 0.01691 0.04526 0.12017 1.17439 0.81407 0.72553 0.59051 0.85915 0.89585 0.84234 0.02705 0.20420 0.04820 1.17433 0.81415 0.72225 0.64161 0.91624 0.84572 0.88593 0.31717 0.09373 0.12741 1.17435 0.81406 0.72562 0.55582 0.85629 0.85746 0.89780 -0.03532 0.05926 0.10157 1.17432 0.81416 0.72379 0.64619 0.88091 0.85643 0.91073 0.14475 0.12197 0.24661 1.17432 0.81419 0.72395 0.64141 0.84874 0.89470 0.90824 0.10624 0.18793 0.21850 1.17432 0.81420 0.72432 0.63845 0.86129 0.88087 0.90958 0.12859 0.15544 0.22790 1.17434 0.81423 0.72663 0.61454 0.89054 0.84114 0.91284 0.16940 0.06914 0.20337 1.17444 0.81413 0.74270 0.64671 0.80190 0.90369 0.86722 0.09950 0.21898 0.17202 0.51802 0.24833 0.52057 0.25159 0.52046 0.26034 0.51842 0.24692 0.51590 0.26611 0.51647 0.25963 0.51739 0.25158 0.51624 0.27465 0.51466 0.24379 0.51520 0.27501 0.51642 0.26333 0.51643 0.26260 0.51509 0.27385 0.51537 0.27185 0.51486 0.28546 0.51661 0.28759 0.51661 0.28814 0.49123 0.16793 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 O 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 -0.452846 -0.270636 -0.110317 -0.074290 -0.181291 -0.538526 -0.006917 -0.519859 -0.518227 -0.514955 -0.416161 -0.441307 0.233650 0.227837 0.219209 0.234660 0.217986 0.223894 0.231028 0.209106 0.241557 0.209788 0.220255 0.220968 0.211052 0.212782 0.199678 0.195798 0.195248 0.340837 0.00000 -8.69081993e-02 -3.74475322e-01 -5.18246401e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2209 -0.9518 -1.3173 1.6401 -69.5523 -73.9444 -74.6196 3.9841 6.2159 -0.0449 3.1531 -1.2389 -1.9141 3.9841 6.2159 -0.0449 -55.9135 0.3201 4.5037 -3.7384 -15.7423 -23.3592 4.7534 1.1918 1.9086 0.4548 -1888.6183 -507.3546 -301.4938 70.0544 77.0838 2.3435 -2.3693 0.8793 -0.2098 -454.7493 -437.9719 -135.1982 0.3894 2.6090 -3.7665 0 -504.4938236 2.293E-9 5.151E-5 2.3442376,-0.9211208,-1.4231168,2.9621107,4.6213892,-0.0333856 C01[X(C11H18O1)] -0.0869082 -0.3744753 -0.5182464 @ -0.000217647 0.000018397 0.000070354 -0.000003248 -0.000012647 -0.000000097 -0.000007072 0.000038368 -0.000026379 -0.000064282 -0.000012936 0.000025290 0.000069402 -0.000005490 -0.000052958 0.000053904 -0.000067420 0.000068717 -0.000047551 -0.000052626 -0.000076159 -0.000109445 -0.000010836 0.000126332 -0.000044320 0.000044156 -0.000053217 -0.000047701 0.000007800 -0.000023327 0.000039506 -0.000005129 0.000013722 0.000149744 -0.000059297 -0.000203880 -0.000006385 0.000024234 -0.000020720 0.000032886 -0.000005761 -0.000012866 0.000039075 -0.000003810 0.000021563 -0.000006548 -0.000008019 0.000000383 -0.000031801 -0.000022737 -0.000012126 -0.000017324 -0.000023360 -0.000036278 0.000011712 0.000059337 0.000007786 -0.000004936 0.000024029 0.000036819 0.000060871 0.000034986 -0.000009600 0.000015144 -0.000037719 0.000026961 0.000000888 -0.000032916 0.000001669 0.000017929 0.000035299 -0.000002187 0.000044929 0.000015165 0.000032511 0.000020774 0.000002562 0.000016676 -0.000009446 0.000007450 0.000000555 -0.000014763 0.000000179 0.000027436 -0.000009079 -0.000004886 0.000010752 0.000084783 0.000053627 0.000042267 148.1171 AuxInfo=1/0/N:11,10,9,8,6,12,5,7,4,3,2,1/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s5s7;s3;s4;s9s10;s1s7;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000092563 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:11,10,9,8,6,12,5,7,4,3,2,1/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s5s7;s3;s4;s9s10;s1s7;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10648.inp" -scrdir="/scratch/" chk=000092563-Freq.chk nprocshared=4 mem=3GB #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 000092563 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000218 0.000053 0.004507 0.001161 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.256952e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 761.5683147409 156 360 156 46 46 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 30 30 30 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 0 148.1171 AuxInfo=1/0/N:11,10,9,8,6,12,5,7,4,3,2,1/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s5s7;s3;s4;s9s10;s1s7;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.842785 0.000000 4.925788 1.560839 0.000000 5.228479 2.463671 1.589851 0.000000 4.389835 2.285397 2.463192 1.560134 0.000000 4.404405 1.559555 2.421813 2.424006 1.557075 0.000000 2.419908 1.565479 2.521534 2.973862 2.462314 2.430310 0.000000 2.985746 2.452202 2.986356 2.529120 1.557721 2.405651 1.575488 0.000000 6.357260 2.645401 1.555872 2.508367 3.539085 3.175416 3.963684 4.423712 0.000000 6.720445 3.548760 2.508416 1.556184 2.644338 3.186419 4.420771 3.966616 2.434724 0.000000 7.310239 3.775596 2.459800 2.461755 3.771136 3.885450 4.899386 4.906442 1.551504 1.551371 0.000000 1.475619 2.580583 3.895361 4.433113 3.625723 3.226765 1.531214 2.595103 5.184117 5.812390 6.274143 0.000000 4.156139 1.104952 2.244266 3.458387 3.341444 2.277225 2.254264 3.445224 2.873706 4.347486 4.269141 2.751848 0.000000 4.863561 2.206220 1.106625 2.244444 3.220215 3.376771 2.658879 3.315312 2.194711 3.261254 3.016200 4.028417 2.725042 0.000000 5.308244 3.211597 2.243644 1.106487 2.204487 3.374184 3.280141 2.670219 3.268259 2.197164 3.026703 4.784669 4.222947 2.397274 0.000000 5.084242 3.339494 3.455502 2.244115 1.103757 2.271057 3.457578 2.245695 4.331713 2.868814 4.260165 4.462627 4.348976 4.230377 2.730044 0.000000 4.124025 2.244440 3.438721 3.435965 2.233383 1.104997 2.712509 2.671948 4.210249 4.215876 4.971313 2.977800 2.703343 4.302947 4.293259 2.683090 0.000000 5.482984 2.240137 2.701031 2.708914 2.242309 1.104018 3.444094 3.425037 2.876089 2.897513 3.459501 4.238208 2.692816 3.785460 3.792017 2.692813 1.791272 0.000000 2.617870 2.207535 2.636552 3.255058 3.189160 3.371460 1.106915 2.224301 4.111085 4.741732 5.031713 2.135819 2.748566 2.294874 3.272209 4.199980 3.793905 4.292853 0.000000 3.319466 3.248989 3.374905 2.729649 2.225649 3.385989 2.239682 1.104064 4.856672 4.190506 5.144377 3.311426 4.256446 3.428700 2.400035 2.731399 3.761250 4.323259 2.388710 0.000000 2.727938 3.185289 3.995005 3.504270 2.213238 2.834740 2.215499 1.105199 5.368525 4.819947 5.865074 2.591865 4.045528 4.378600 3.680083 2.525602 2.663230 3.869959 2.985315 1.778159 0.000000 6.523963 2.682851 2.199971 3.041917 3.671811 2.889655 4.201937 4.685601 1.108253 2.830286 2.187298 5.212886 2.694330 3.051979 3.999094 4.381899 3.795999 2.302605 4.583706 5.322724 5.482405 0.000000 6.790971 3.257631 2.226209 3.435364 4.518649 4.094885 4.495771 5.202064 1.105144 3.419236 2.226251 5.628400 3.206337 2.400731 4.015331 5.378702 5.068992 3.849624 4.438674 5.568044 6.176334 1.781710 0.000000 7.380626 4.525780 3.432437 2.226360 3.261588 4.109433 5.192246 4.502128 3.418621 1.105007 2.226026 6.622479 5.391246 4.002749 2.401737 3.212689 5.076872 3.878252 5.434609 4.509396 5.315735 3.892929 4.299413 0.000000 6.930846 3.691167 3.047327 2.198555 2.676725 2.906798 4.697825 4.193684 2.832602 1.108283 2.187696 5.925941 4.412082 3.998928 3.049810 2.675156 3.806243 2.336448 5.237122 4.631737 4.866681 2.788333 3.894809 1.781453 0.000000 8.275461 4.606106 3.442633 3.443830 4.599126 4.545539 5.859318 5.861389 2.229729 2.230219 1.105578 7.162342 4.968515 4.050738 4.060635 4.954408 5.571845 3.884882 6.063371 6.166395 6.757932 2.472002 2.721213 2.723170 2.472176 0.000000 7.631098 4.359993 2.853185 2.858012 4.361034 4.700838 5.276267 5.293696 2.191769 2.192069 1.107979 6.725315 4.876847 3.016167 3.032740 4.877822 5.805257 4.438737 5.184462 5.318208 6.328307 3.088884 2.477729 2.477165 3.089158 1.785390 0.000000 2.135778 2.838626 4.135966 5.011089 4.428526 3.789794 2.176674 3.552902 5.258381 6.321249 6.532073 1.112327 2.585685 4.154003 5.407354 5.354560 3.606660 4.664048 2.469734 4.220710 3.685571 5.255037 5.504757 7.212111 6.460690 7.380105 6.959488 0.000000 2.136608 2.825691 4.302311 4.684907 3.599468 2.960236 2.184769 2.835198 5.451673 5.921201 6.502632 1.112576 2.960154 4.684076 5.199143 4.268161 2.351974 3.910391 3.073909 3.755084 2.529757 5.273541 6.017216 6.754268 5.827288 7.292791 7.105149 1.804938 0.000000 0.990304 4.589458 5.790179 6.151412 5.230336 5.090691 3.291958 3.883749 7.162200 7.613223 8.186527 2.031753 4.744821 5.752110 6.281737 5.873244 4.646521 6.138687 3.525689 4.267616 3.466141 7.241930 7.563898 8.303509 7.753490 9.119992 8.548539 2.408535 2.406338 0.000000 C11H18O 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 0 148.1171 AuxInfo=1/0/N:11,10,9,8,6,12,5,7,4,3,2,1/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s5s7;s3;s4;s9s10;s1s7;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3202898 0.5665361 0.5230051 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= 5886 NPrTT= 29226 LenC2= 5661 LenP2D= 19891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.13D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.215969309108 -504.269259727334 -0.053290418226 -504.488177746002 -0.218918018667 -504.490322405814 -0.002144659812 -504.493804622260 -0.003482216447 -504.493877740475 -0.000073118215 -504.493889926671 -0.000012186196 -504.493825159554 0.000064767117 -504.493825425423 -0.000000265869 -504.493825445338 -0.000000019915 -504.493825489629 -0.000000044291 -504.493825490478 -0.000000000849 -504.493825490552 -0.000000000074 -504.493825490557 -0.000000000005 -504.493825491 14 5.017991041318e+02 -2.696755040075e+03 9.288937957115e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931957. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.44D-15 1.08D-09 XBig12= 1.04D+02 2.01D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.44D-15 1.08D-09 XBig12= 4.92D+00 2.87D-01. 90 vectors produced by pass 2 Test12= 5.44D-15 1.08D-09 XBig12= 5.42D-03 1.07D-02. 90 vectors produced by pass 3 Test12= 5.44D-15 1.08D-09 XBig12= 1.08D-06 8.39D-05. 41 vectors produced by pass 4 Test12= 5.44D-15 1.08D-09 XBig12= 6.01D-11 6.89D-07. 3 vectors produced by pass 5 Test12= 5.44D-15 1.08D-09 XBig12= 3.05D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 404 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.423 0.374 104.212 1.398 -1.339 95.859 186.946 1.027 173.602 -0.288 -2.711 173.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1325.900S 2017-06-19T22:46:28.000+02:00 -18.75154 -9.93522 -9.89234 -9.88988 -9.88790 -9.88638 -9.88449 -9.88269 -9.88141 -9.88074 -9.87974 -9.87567 -0.91585 -0.78927 -0.72564 -0.66802 -0.65051 -0.61140 -0.60714 -0.57341 -0.50773 -0.48933 -0.48312 -0.46048 -0.44680 -0.43935 -0.42079 -0.40967 -0.38759 -0.37413 -0.35339 -0.34975 -0.32921 -0.30607 -0.30065 -0.29351 -0.28691 -0.28272 -0.27875 -0.26810 -0.26466 -0.25955 -0.25505 -0.25286 -0.24560 -0.21033 0.04037 0.08451 0.08889 0.09953 0.10104 0.11010 0.11830 0.12278 0.12687 0.13139 0.13730 0.14501 0.15117 0.15455 0.15805 0.16579 0.17927 0.18675 0.19183 0.20022 0.20341 0.20943 0.21543 0.21848 0.23338 0.23549 0.24665 0.25105 0.25868 0.27125 0.28201 0.28618 0.29948 0.31706 0.32352 0.33382 0.33586 0.34869 0.35573 0.37060 0.39725 0.40031 0.40643 0.42558 0.43410 0.44923 0.44992 0.45436 0.46835 0.47040 0.47666 0.48523 0.48827 0.50605 0.52973 0.53918 0.55327 0.55447 0.57130 0.59218 0.60148 0.64789 0.66184 0.68724 0.72900 0.79742 0.80340 0.82548 0.88065 0.91880 0.92320 0.94628 0.96925 0.97164 1.01590 1.02725 1.04174 1.05238 1.06666 1.07937 1.08933 1.11035 1.13475 1.16480 1.17457 1.19484 1.20465 1.21925 1.22397 1.25884 1.30464 1.34691 1.35197 1.36979 1.46257 1.52326 1.54814 1.68290 22.46025 22.55177 22.56634 22.60542 22.65172 22.66699 22.67688 22.68686 22.70403 22.71081 22.72650 41.49602 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 O 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 -0.452844 -0.270644 -0.110301 -0.074302 -0.181247 -0.538545 -0.006962 -0.519865 -0.518228 -0.514931 -0.416176 -0.441284 0.233657 0.227833 0.219208 0.234651 0.217991 0.223893 0.231038 0.209110 0.241557 0.209786 0.220254 0.220965 0.211045 0.212784 0.199679 0.195796 0.195246 0.340836 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.112008 -0.036987 0.117532 0.144906 0.053404 -0.096661 0.224076 -0.069198 -0.088188 -0.082921 -0.003712 -0.050243 0.00000 8.85043129e-02 -3.76948980e-01 5.16184646e-01 1.35423175e+02 3.73774862e-01 1.04212094e+02 1.39767972e+00 -1.33856801e+00 9.58592386e+01 -27.6774 -13.6678 -2.1541 -0.0001 0.0006 0.0007 76.4425 95.7007 149.7235 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 76.4221 95.6501 149.7139 178.7021 196.0139 280.1272 285.0619 307.0910 320.9863 391.1438 463.7860 498.2618 536.3242 583.1185 652.9074 711.6997 756.0105 782.7563 823.0995 848.4798 862.8548 886.4653 896.2712 907.7356 916.5928 920.2076 946.9074 961.4815 976.6571 993.5212 1011.5993 1022.0329 1039.7925 1048.9260 1053.1705 1067.7743 1094.7218 1111.6935 1129.6734 1145.1844 1155.6828 1160.6512 1181.6774 1202.8891 1206.9098 1223.4597 1231.8368 1256.4726 1261.0358 1266.1962 1274.1526 1284.4118 1285.0033 1288.3364 1302.8433 1306.3328 1321.8931 1329.3631 1346.5537 1406.1782 1465.1776 1467.1192 1470.5469 1473.2956 1481.2933 1494.7030 2923.1414 2971.0168 2979.5947 2980.6349 2984.5135 2989.7242 3005.0113 3007.9196 3008.7252 3011.5586 3033.9080 3045.8473 3048.8242 3052.3272 3061.7760 3069.6341 3073.8355 3562.4758 4.3412 2.9056 2.7376 2.4472 2.3809 1.1134 2.8203 3.1327 2.7633 2.5343 2.2158 2.2564 2.0919 2.8845 2.3313 3.6980 3.4459 3.1270 2.6864 1.9986 2.0495 1.6618 1.9901 2.3966 1.9331 2.8293 2.1030 2.9575 1.9689 1.8078 1.6234 1.4338 1.7503 1.7619 1.3738 1.6818 1.7433 1.5418 1.6648 1.3053 1.5074 1.5225 1.5212 1.5252 1.4604 1.3945 1.3651 1.3387 1.3953 1.4502 1.3868 1.3893 1.3560 1.4615 1.3350 1.4915 1.4532 1.5121 1.4487 1.4374 1.0868 1.0873 1.0829 1.0943 1.0892 1.0923 1.0541 1.1033 1.0632 1.0609 1.0665 1.0847 1.0741 1.0680 1.0712 1.0836 1.0870 1.0968 1.1005 1.0911 1.1043 1.1035 1.1046 1.0665 0.0149 0.0157 0.0362 0.0460 0.0539 0.0515 0.1350 0.1741 0.1677 0.2284 0.2808 0.3301 0.3545 0.5779 0.5855 1.1036 1.1604 1.1288 1.0723 0.8477 0.8990 0.7694 0.9419 1.1635 0.9569 1.4116 1.1110 1.6109 1.1065 1.0514 0.9788 0.8824 1.1150 1.1421 0.8978 1.1297 1.2309 1.1227 1.2518 1.0086 1.1862 1.2084 1.2515 1.3003 1.2533 1.2298 1.2204 1.2452 1.3073 1.3699 1.3265 1.3504 1.3192 1.4292 1.3351 1.4996 1.4962 1.5744 1.5477 1.6745 1.3746 1.3789 1.3798 1.3995 1.4081 1.4378 5.3067 5.7378 5.5615 5.5531 5.5968 5.7126 5.7144 5.6931 5.7134 5.7903 5.8950 5.9949 6.0268 5.9894 6.0994 6.1261 6.1490 7.9744 1.0721 3.4891 2.2999 6.8726 4.5783 139.8200 3.5270 2.8719 0.2836 2.3676 5.8848 5.0348 1.8228 1.0224 2.5773 3.7377 2.5037 2.9846 2.3825 1.2119 4.3704 1.0847 3.7285 1.2485 1.7641 3.9435 29.2780 41.2648 9.8421 3.6649 1.9636 11.3755 1.9087 0.0145 0.3240 23.0459 0.3709 0.2387 1.8809 3.9503 0.9062 0.2786 3.4173 4.6091 14.0885 1.4677 1.9286 7.9300 3.7820 0.4626 4.7004 0.0335 0.8394 6.5336 1.3482 0.8285 3.1719 1.4128 0.1851 2.2277 1.8280 7.0614 7.3822 2.3116 17.3151 18.5702 61.4645 36.7813 41.0640 23.1136 37.9596 0.6972 39.1918 29.9360 1.8234 90.0745 92.8661 57.3010 41.2137 22.4944 62.2263 69.0146 44.2193 1.6018 8 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 0.03 0.20 0.28 -0.01 -0.04 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