Gaussian 09 GINC-KIMIK2023 CBGUSER 000172425 EM64L-G09RevD.01 24-Sep-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 184.14919999999995 0 1 AuxInfo=1/0/N:12,15,10,11,9,8,6,13,5,7,4,14,3,2,1/E:(3,4)/rA:43OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s2;s3;s3;s4;s7;s1s13;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22204.inp" -scrdir="/scratch/" chk=000172425.chk nprocshared=4 mem=7500MB #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 000172425 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 14 43 3 4 7 9 5 10 11 6 12 16 8 17 18 8 19 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 14 37 38 15 39 40 41 42 1.425 0.9724 1.5987 1.5813 1.5488 1.5617 1.5531 1.5485 1.5534 1.5385 1.5362 1.0987 1.5234 1.098 1.0972 1.5208 1.0973 1.0969 1.5201 1.0939 1.0963 1.095 1.0966 1.0947 1.0955 1.0962 1.088 1.0973 1.0947 1.0941 1.0971 1.0945 1.0892 1.0923 1.097 1.5321 1.0936 1.0935 1.5228 1.0963 1.0956 1.0953 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 14 3 3 3 4 4 7 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 8 8 17 4 4 4 8 8 19 2 2 2 13 13 21 5 5 5 6 6 23 2 2 2 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 4 4 4 34 34 35 7 7 7 14 14 37 1 1 1 13 13 15 14 14 14 40 40 41 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 43 4 7 9 7 9 9 5 10 11 10 11 11 6 12 16 12 16 16 8 17 18 17 18 18 8 19 20 19 20 20 13 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 38 37 38 38 13 15 39 15 39 39 40 41 42 41 42 42 107.6026 113.3176 111.815 110.0306 109.9225 106.1766 105.1075 110.7647 113.3557 112.1065 108.4765 106.7453 105.012 112.303 116.9567 108.1916 109.9026 104.3035 104.0632 113.9077 109.9942 110.1699 108.5624 108.4576 105.3814 112.9351 109.2718 110.3734 108.8385 109.3907 105.7691 110.3321 111.0847 110.4284 110.8672 108.1693 105.8305 111.3856 110.5168 109.0392 110.4345 109.0875 106.2234 111.3766 113.3397 112.0558 104.8368 106.8099 107.9575 113.2731 110.7118 111.8196 106.1414 108.0921 106.4137 111.9745 110.8759 112.2251 107.0155 108.0994 106.3467 113.2486 112.855 109.5892 108.4831 106.2822 105.9257 110.9992 112.4755 111.3646 106.1141 107.5602 108.0553 110.1183 108.7047 107.5902 111.5182 109.5002 109.3204 110.9688 110.495 111.3624 106.6419 108.7597 108.4597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 43 43 43 4 4 4 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 7 7 7 2 2 2 10 10 10 11 11 11 2 2 2 5 5 5 11 11 11 2 2 2 5 5 5 10 10 10 2 2 2 12 12 12 16 16 16 2 2 2 6 6 6 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 7 7 7 37 37 37 38 38 38 1 1 1 13 13 13 39 39 39 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 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 15 39 5 10 11 5 10 11 5 10 11 6 12 16 6 12 16 6 12 16 13 21 22 13 21 22 13 21 22 25 26 27 25 26 27 25 26 27 8 17 18 8 17 18 8 17 18 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 8 19 20 8 19 20 8 19 20 34 35 36 34 35 36 34 35 36 6 23 24 6 23 24 6 23 24 5 23 24 5 23 24 5 23 24 14 37 38 14 37 38 14 37 38 1 15 39 1 15 39 1 15 39 40 41 42 40 41 42 40 41 42 178.3499 -59.2088 59.0705 45.8444 -76.358 164.9614 170.7488 48.5464 -70.1343 -72.8445 164.9531 46.2724 -46.9688 81.4506 -161.5436 -172.888 -44.4686 72.5372 73.9216 -157.659 -40.6531 171.4248 -65.2083 51.8949 -61.8073 61.5597 178.6628 52.0705 175.4374 -67.4595 44.999 162.9286 -74.5834 -77.9873 39.9423 162.4303 165.5376 -76.5328 45.9552 -51.1212 -173.2514 71.0046 73.8883 -48.2419 -163.9859 -173.4228 64.447 -51.297 60.7628 179.8519 -61.6722 -62.7038 56.3854 174.8612 -176.5396 -57.4505 61.0254 59.0252 178.4721 -62.762 -179.5203 -60.0735 58.6925 -64.4752 54.9716 173.7375 52.2666 -69.0241 175.0664 -79.7699 158.9394 43.0299 169.1911 47.9004 -68.0091 -67.9274 55.8187 173.5974 61.6363 -174.6175 -56.8388 172.8325 -63.4214 54.3573 56.9454 -66.2086 177.3868 179.861 56.707 -59.6976 -66.119 170.727 54.3224 -56.8489 66.3522 -177.2618 64.6869 -172.112 -55.726 179.8056 -56.9933 59.3927 178.5833 -62.6962 58.7702 55.0901 173.8106 -64.723 -60.5279 58.1926 179.659 -57.5185 -178.2852 60.5903 179.9934 59.2267 -61.8978 64.5384 -56.2283 -177.3528 -59.2692 58.8088 179.4176 62.3208 -179.6012 -58.9924 -176.45 -58.372 62.2368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 258 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 52402 LenC2= 10159 LenP2D= 33528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.23D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00233 0.00274 0.00277 0.00315 0.00351 0.00464 0.00531 0.00621 0.00699 0.01319 0.01453 0.02024 0.02308 0.03367 0.03503 0.03740 0.04081 0.04120 0.04263 0.04509 0.04630 0.04755 0.04837 0.04873 0.04956 0.05031 0.05120 0.05153 0.05201 0.05255 0.05276 0.05382 0.05533 0.05558 0.05569 0.05643 0.05659 0.05719 0.05799 0.06245 0.07094 0.07526 0.07871 0.07961 0.08264 0.08305 0.08574 0.08631 0.08984 0.09478 0.10043 0.11875 0.12227 0.12561 0.14363 0.15298 0.15398 0.15780 0.15857 0.15953 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16022 0.16052 0.16084 0.16212 0.16351 0.16487 0.16726 0.16954 0.19114 0.21315 0.21835 0.23883 0.24563 0.25899 0.26673 0.27248 0.27890 0.28181 0.28327 0.28745 0.28944 0.29251 0.29749 0.29884 0.30476 0.31829 0.33727 0.33853 0.33950 0.33972 0.33990 0.34004 0.34020 0.34031 0.34041 0.34067 0.34090 0.34140 0.34155 0.34185 0.34202 0.34240 0.34293 0.34323 0.34342 0.34397 0.34442 0.34484 0.34586 0.34706 0.34919 0.35650 0.36271 0.39280 0.52581 RFO step: Lambda=-2.00725845D-07. 1 2 3 0.00149584 0.00000141 0.00000000 0.00000097 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 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.80794 1.87196 3.03837 3.01041 2.95534 2.95529 2.95747 2.94532 2.94445 2.93948 2.93691 2.10003 2.91356 2.09629 2.09732 2.91586 2.09537 2.09492 2.92432 2.08439 2.09768 2.09304 2.09348 2.08617 2.08908 2.08784 2.08062 2.09256 2.08719 2.08924 2.09249 2.08652 2.08575 2.08558 2.09272 2.90616 2.09171 2.09176 2.90753 2.10610 2.08846 2.09287 2.08992 1.90253 1.97013 1.91921 1.90308 1.92096 1.86435 1.88334 1.92935 1.96890 1.94806 1.89790 1.86212 1.85269 1.95221 2.05342 1.83096 1.92028 1.85613 1.83406 1.99178 1.88712 1.90924 1.92599 1.89261 1.85202 1.95682 1.92033 1.90260 1.89573 1.92762 1.85821 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-0.00029 -0.00041 -0.00027 -0.00150 -0.00154 -0.00166 -0.00160 -0.00165 -0.00176 -0.00162 -0.00166 -0.00178 0.00025 -0.00007 0.00012 0.00025 -0.00008 0.00011 0.00039 0.00007 0.00025 0.00002 0.00012 0.00007 0.00044 0.00054 0.00049 0.00012 0.00021 0.00017 2.80762 1.87198 3.03835 3.01044 2.95540 2.95536 2.95753 2.94530 2.94455 2.93950 2.93686 2.10000 2.91353 2.09628 2.09726 2.91586 2.09529 2.09488 2.92436 2.08441 2.09759 2.09298 2.09343 2.08603 2.08906 2.08780 2.08058 2.09251 2.08719 2.08920 2.09246 2.08649 2.08570 2.08556 2.09265 2.90613 2.09181 2.09164 2.90758 2.10604 2.08839 2.09285 2.08991 1.90249 1.97003 1.91864 1.90354 1.92090 1.86469 1.88330 1.92964 1.96860 1.94817 1.89783 1.86223 1.85256 1.95236 2.05330 1.83097 1.92025 1.85615 1.83403 1.99178 1.88717 1.90927 1.92600 1.89252 1.85201 1.95671 1.92039 1.90253 1.89573 1.92772 1.85823 2.02278 1.92036 1.89766 1.87458 1.88228 1.85919 1.91739 1.92424 1.91718 1.92498 1.92193 1.85739 1.96237 1.93169 1.94124 1.87016 1.87946 1.87505 1.97720 1.90686 1.94679 1.87860 1.87775 1.87257 1.96103 1.90917 1.95666 1.87299 1.88689 1.87321 1.97424 1.96643 1.89646 1.88396 1.86412 1.87336 1.95636 1.93340 1.93503 1.89316 1.87017 1.87248 1.83998 1.93154 1.90135 1.97289 1.90558 1.91040 1.92438 1.94619 1.93414 1.88795 1.89220 1.87715 -3.11426 -0.97544 1.12573 0.81187 -1.31725 2.88191 2.96378 0.83466 -1.24936 -1.25783 2.89624 0.81222 -0.85110 1.39691 -2.85609 -3.00175 -0.75374 1.27644 1.24109 -2.79408 -0.76390 3.03122 -1.12149 0.90850 -1.07153 1.05895 3.08893 0.95716 3.08764 -1.16556 0.86203 2.95282 -1.24738 -1.27243 0.81835 2.90134 2.94569 -1.24671 0.83628 -0.90817 -3.05838 1.21524 1.26203 -0.88819 -2.89776 -3.02978 1.10319 -0.90637 0.97454 3.06860 -1.14727 -1.17241 0.92165 2.98897 3.11308 -1.07605 0.99127 0.99393 3.07212 -1.13534 3.10376 -1.10123 0.97449 -1.15751 0.92069 2.99641 0.96024 -1.15143 3.10009 -1.35604 2.81548 0.78381 2.94973 0.83806 -1.19361 -1.26430 0.87846 2.95203 0.99876 3.14152 -1.06809 2.99036 -1.15007 0.92350 1.01648 -1.10856 3.13314 -3.13769 1.02045 -1.02103 -1.11614 3.04201 1.00053 -1.02698 1.09761 -3.14080 1.09886 -3.05973 -1.01495 3.13071 -1.02788 1.01689 2.93918 -1.22674 0.85012 0.78460 2.90186 -1.30446 -1.21311 0.90415 2.98102 -1.14730 3.02384 0.89302 2.99564 0.88359 -1.24723 0.97931 -1.13274 3.01963 -1.03500 1.06259 -3.13008 1.02430 3.12189 -1.07078 -3.13077 -1.03318 1.05734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000019 0.008774 0.001496 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.503089e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 14 43 3 4 7 9 5 10 11 6 12 16 8 17 18 8 19 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 14 37 38 15 39 40 41 42 1.4859 0.9906 1.6078 1.593 1.5639 1.5639 1.565 1.5586 1.5581 1.5555 1.5541 1.1113 1.5418 1.1093 1.1099 1.543 1.1088 1.1086 1.5475 1.103 1.11 1.1076 1.1078 1.104 1.1055 1.1048 1.101 1.1073 1.1045 1.1056 1.1073 1.1041 1.1037 1.1036 1.1074 1.5379 1.1069 1.1069 1.5386 1.1145 1.1052 1.1075 1.1059 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 14 3 3 3 4 4 7 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 8 8 17 4 4 4 8 8 19 2 2 2 13 13 21 5 5 5 6 6 23 2 2 2 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 4 4 4 34 34 35 7 7 7 14 14 37 1 1 1 13 13 15 14 14 14 40 40 41 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 43 4 7 9 7 9 9 5 10 11 10 11 11 6 12 16 12 16 16 8 17 18 17 18 18 8 19 20 19 20 20 13 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 38 37 38 38 13 15 39 15 39 39 40 41 42 41 42 42 109.0071 112.8799 109.9626 109.0383 110.0628 106.8197 107.9076 110.5436 112.8099 111.6158 108.7415 106.6919 106.1513 111.8532 117.6521 104.9061 110.0239 106.3486 105.0837 114.1205 108.1241 109.3912 110.3513 108.4384 106.1131 112.1173 110.0268 109.0107 108.6173 110.4444 106.4679 115.8988 110.035 108.7314 107.3856 107.8478 106.5309 109.8664 110.2515 109.8469 110.2945 110.1109 106.4171 112.4277 110.6834 111.2259 107.1484 107.6855 107.4379 113.286 109.2569 111.5508 107.6303 107.5867 107.2849 112.36 109.3871 112.1081 107.3144 108.1106 107.3266 113.1125 112.6742 108.6634 107.9441 106.8026 107.33 112.0845 110.776 110.8675 108.4754 107.15 107.2912 105.4077 110.6617 108.9476 113.0388 109.1957 109.4582 110.2631 111.5044 110.8216 108.1674 108.4135 107.5548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 43 43 43 4 4 4 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 7 7 7 2 2 2 10 10 10 11 11 11 2 2 2 5 5 5 11 11 11 2 2 2 5 5 5 10 10 10 2 2 2 12 12 12 16 16 16 2 2 2 6 6 6 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 7 7 7 37 37 37 38 38 38 1 1 1 13 13 13 39 39 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 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 13 15 39 5 10 11 5 10 11 5 10 11 6 12 16 6 12 16 6 12 16 13 21 22 13 21 22 13 21 22 25 26 27 25 26 27 25 26 27 8 17 18 8 17 18 8 17 18 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 8 19 20 8 19 20 8 19 20 34 35 36 34 35 36 34 35 36 6 23 24 6 23 24 6 23 24 5 23 24 5 23 24 5 23 24 14 37 38 14 37 38 14 37 38 1 15 39 1 15 39 1 15 39 40 41 42 40 41 42 40 41 -178.4552 -55.9228 64.4667 46.552 -75.4424 165.1348 169.88 47.8855 -71.5372 -71.9942 166.0114 46.5886 -48.7851 80.0163 -163.6572 -172.0576 -43.2561 73.0704 71.0462 -160.1524 -43.8259 173.7295 -64.2234 52.101 -61.3085 60.7386 177.063 54.9072 176.9543 -66.7213 49.3359 169.1226 -71.5195 -72.9397 46.847 166.2048 168.7459 -71.4674 47.8905 -52.0518 -175.247 69.6153 72.3041 -50.8911 -166.0288 -173.5907 63.2141 -51.9236 55.8737 175.8491 -65.703 -67.1304 52.845 171.2929 178.4113 -61.6133 56.8346 56.9929 176.0651 -65.0059 177.8493 -63.0785 55.8505 -66.298 52.7742 171.7032 55.0044 -65.9876 177.6075 -77.7117 161.2963 44.8914 168.988 47.996 -68.4089 -72.4456 50.3293 169.1361 57.2132 179.9881 -61.2051 171.3242 -65.9009 52.9058 58.2359 -63.5271 179.5081 -179.785 58.4521 -58.5128 -63.9552 174.2818 57.317 -58.8209 62.9164 -179.9345 62.9809 -175.2818 -58.1328 179.3926 -58.8701 58.2789 168.4886 -70.1988 48.8033 45.046 166.3586 -74.6393 -69.413 51.8995 170.9017 -65.7498 173.2575 51.1599 171.6232 50.6304 -71.4672 56.0877 -64.9051 172.9973 -59.3025 60.8754 -179.3445 58.6626 178.8406 -61.3793 -179.3869 -59.209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:12,15,10,11,9,8,6,13,5,7,4,14,3,2,1/E:(3,4)/rA:43OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s2;s3;s3;s4;s7;s1s13;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.312252 0.000000 5.356865 1.598722 0.000000 4.621414 1.581279 2.656629 0.000000 6.698189 2.593950 1.553091 2.996934 0.000000 6.154405 2.591086 3.026201 1.538450 2.514626 0.000000 2.890332 1.548815 2.606732 2.562876 3.965285 3.938422 0.000000 6.829432 3.008893 2.578882 2.550141 1.523424 1.520816 4.401863 0.000000 5.078824 1.561750 2.589478 2.513074 3.195329 3.139165 2.469564 3.763878 0.000000 5.215738 2.629987 1.548547 3.348624 2.516839 3.841819 3.025898 3.169180 3.968882 0.000000 5.935087 2.614982 1.553393 4.013519 2.493055 4.383833 3.216170 3.888781 2.948508 2.461134 0.000000 4.218031 2.657566 3.450150 1.536187 3.910222 2.517096 3.003305 3.220779 3.909351 3.455972 4.906210 0.000000 2.424827 2.519035 3.943755 3.013637 5.112944 4.470947 1.520079 5.335025 2.798807 4.503066 4.507614 3.448706 0.000000 1.425023 3.886648 5.118784 4.401707 6.440313 5.912151 2.515346 6.707847 4.229821 5.377950 5.510245 4.474307 1.532062 0.000000 2.396100 5.043779 6.432234 5.308597 7.637363 6.763925 3.871009 7.772753 5.111735 6.808593 6.845875 5.390088 2.525370 1.522768 0.000000 4.562682 2.189181 3.562474 1.098745 3.902950 2.099834 2.882749 3.434662 2.555482 4.369739 4.743744 2.094611 2.748897 4.156088 4.777099 0.000000 7.443770 3.548196 2.187232 3.997609 1.098039 3.453956 4.769695 2.142784 4.193964 2.656362 2.756653 4.702891 6.041940 7.282344 8.557335 4.958509 0.000000 7.210942 2.921326 2.188846 3.411114 1.097194 2.788823 4.371986 2.140807 2.946892 3.463043 2.648969 4.604295 5.345594 6.746639 7.841993 4.096708 1.746033 0.000000 6.666600 2.895159 3.418840 2.164560 2.781921 1.097326 4.322738 2.143536 2.856645 4.542476 4.512830 3.438833 4.684726 6.199483 6.935049 2.333600 3.765038 2.606614 0.000000 6.596162 3.542304 4.031926 2.178316 3.460404 1.096919 4.729095 2.150310 4.113863 4.628334 5.447694 2.634747 5.098493 6.471749 7.194545 2.484940 4.274082 3.770372 1.749738 0.000000 2.524855 2.194207 2.899634 2.821850 4.257982 4.210145 1.093929 4.535639 3.450075 2.738395 3.695743 2.682543 2.166091 2.731802 4.149606 3.306809 4.935344 4.889284 4.825359 4.865560 0.000000 3.237300 2.187672 2.784757 3.524410 4.273509 4.760590 1.096271 5.023899 2.758582 3.190358 2.831148 4.041571 2.133475 2.734487 4.151907 3.867412 4.946532 4.595518 5.044025 5.648608 1.747219 0.000000 6.726060 3.418891 2.885720 2.856098 2.165477 2.162144 4.571574 1.095041 4.495661 2.903594 4.295615 2.975171 5.595890 6.834364 7.960728 3.843611 2.460956 3.053690 3.055956 2.471347 4.438672 5.233402 0.000000 7.901247 4.004794 3.512009 3.487100 2.147883 2.146219 5.454612 1.096634 4.519373 4.124038 4.636109 4.165524 6.326325 7.739815 8.748233 4.227798 2.458716 2.421922 2.435165 2.467081 5.629772 6.046038 1.752918 0.000000 6.136351 2.209942 2.724287 2.909891 2.792501 2.970186 3.437689 3.417816 1.094727 4.247831 3.006694 4.411844 3.875185 5.323101 6.171482 3.045391 3.756505 2.213273 2.418646 3.973937 4.330779 3.681534 4.332746 3.956561 0.000000 5.032129 2.234910 3.553163 2.628948 4.049889 3.315860 2.881728 4.304750 1.095496 4.836999 4.037507 3.992935 2.622736 4.066502 4.647399 2.195991 5.106994 3.772730 2.908568 4.100897 3.851975 3.347698 5.039498 5.002905 1.735721 0.000000 5.104922 2.219573 2.971921 3.479602 3.810567 4.196020 2.608863 4.652012 1.096215 4.281760 2.774528 4.746479 2.925209 4.114217 5.024239 3.524709 4.670677 3.511594 3.915704 5.194011 3.668794 2.456329 5.342421 5.409746 1.759040 1.772653 0.000000 5.214407 2.923008 2.216585 3.102945 2.814703 3.533704 3.350150 2.908416 4.406064 1.088033 3.451401 2.810358 4.682338 5.560778 6.917385 4.162047 3.004579 3.867103 4.429478 4.105491 2.845325 3.801625 2.323870 3.870993 4.690376 5.117704 4.916273 0.000000 6.213613 3.581565 2.191797 4.303882 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0.000000 6.239812 2.231982 2.761848 2.904575 2.794582 2.916641 3.509324 3.414223 1.103953 4.289210 3.063374 4.429706 4.106043 5.602070 6.512001 3.019811 3.761301 2.181335 2.322915 3.915241 4.380554 3.752096 4.327417 3.978635 0.000000 5.085134 2.211128 3.551283 2.659193 4.082170 3.364591 2.869851 4.374094 1.105494 4.824656 4.013891 4.036485 2.786062 4.294562 4.954246 2.194358 5.134135 3.789286 2.970240 4.140027 3.847381 3.324653 5.078273 5.118257 1.777780 0.000000 5.399212 2.217536 2.927501 3.509434 3.754273 4.186436 2.682648 4.641850 1.104837 4.258913 2.694634 4.808294 3.169058 4.480679 5.385314 3.536165 4.587113 3.421243 3.880675 5.191264 3.734441 2.510173 5.319268 5.422626 1.783380 1.781801 0.000000 4.846495 2.896060 2.235673 3.054401 2.878841 3.555945 3.253517 2.958641 4.385279 1.101015 3.490052 2.725182 4.601280 5.324620 6.784384 4.105707 3.103057 3.928710 4.449468 4.144710 2.687011 3.708147 2.350712 3.932982 4.707377 5.075235 4.877228 0.000000 6.088237 3.587173 2.189479 4.276278 2.703034 4.507358 4.039672 3.490412 4.762098 1.107334 2.720599 4.384909 5.569861 6.312369 7.823039 5.326095 2.361132 3.660475 5.152729 5.294495 3.727874 4.032444 3.143425 4.252302 4.900277 5.703744 4.977026 1.782399 0.000000 4.474060 2.948689 2.216709 3.858523 3.514033 4.687937 2.705522 4.220128 4.260996 1.104491 2.713342 3.826468 4.181963 4.678690 6.212528 4.734750 3.669297 4.352635 5.348753 5.486628 2.221536 2.625117 3.922803 5.220423 4.792825 5.057067 4.342003 1.779606 1.781257 0.000000 5.515992 2.867893 2.227280 4.411670 3.500334 5.097680 2.884138 4.797817 3.195809 2.806277 1.105580 5.186367 4.173118 4.973709 6.300679 5.004758 3.765737 3.694040 5.239842 6.153749 3.357234 2.123623 5.087970 5.658263 3.634798 4.166940 2.688085 3.821152 3.173745 2.571221 0.000000 6.831728 3.575039 2.190741 4.840806 2.749911 5.027252 4.150464 4.227137 3.984402 2.646966 1.107300 5.605538 5.588673 6.513297 7.899850 5.656386 2.511363 2.999791 5.186445 6.069804 4.428754 3.693032 4.507265 4.858527 3.964398 5.080808 3.768052 3.695309 2.403306 2.930365 1.782444 0.000000 6.645731 2.927949 2.223035 4.297054 2.728355 4.495072 3.716417 4.158972 2.635830 3.480429 1.104140 5.457871 4.863882 6.025106 7.215921 4.836949 3.067013 2.406663 4.319369 5.603059 4.404775 3.306523 4.791337 4.778950 2.515268 3.709115 2.272564 4.390756 3.703128 3.777826 1.788955 1.781424 0.000000 4.414810 3.097207 3.344010 2.231656 3.676226 2.812506 3.510585 2.941821 4.517849 2.929597 4.853353 1.103733 4.325883 5.101486 6.326707 3.085172 4.267529 4.561830 3.882310 2.931057 2.962027 4.412111 2.306556 3.868796 4.875107 4.813711 5.312744 1.984353 3.716118 3.441288 5.189129 5.329693 5.517588 0.000000 2.791867 2.930204 3.850084 2.226163 4.648946 3.529977 2.670851 4.198582 4.216011 3.659107 5.152446 1.103641 2.939296 3.514681 4.616027 2.538384 5.429513 5.337467 4.369846 3.708064 2.127636 3.712839 3.884905 5.207993 4.909783 4.218638 4.899835 3.031636 4.688944 3.719474 5.172350 5.878718 5.754272 1.785171 0.000000 4.434692 3.607084 4.448675 2.177907 4.662850 2.778270 4.012936 3.672421 4.662538 4.479079 5.936406 1.107419 4.224235 5.058344 5.935210 2.392513 5.482582 5.274195 3.678493 2.433103 3.719634 5.093820 3.387862 4.438159 5.037403 4.549283 5.603320 3.681923 5.357646 4.915707 6.243845 6.611124 6.376799 1.775183 1.781158 0.000000 3.368075 2.990812 4.383282 3.688124 5.530661 5.017392 2.198883 5.918561 2.790508 5.133528 4.663718 4.394563 1.106888 2.160819 2.724906 3.240759 6.461518 5.562395 5.025869 5.695352 3.073737 2.457219 6.284114 6.879300 3.860355 2.385195 2.701600 5.389779 6.149026 4.854646 4.238111 5.739972 4.721695 5.217159 3.948495 5.034636 0.000000 2.565821 2.832326 4.356752 2.746984 5.344864 4.212714 2.200066 5.282457 3.255066 4.843714 5.183456 3.006599 1.106914 2.143419 2.817150 2.195404 6.323266 5.601171 4.498369 4.621769 2.600014 3.090630 5.456727 6.261465 4.215294 2.770965 3.707596 4.724098 5.942293 4.711387 4.972650 6.194068 5.435820 3.975634 2.475123 3.458509 1.782920 0.000000 2.127309 4.261909 5.186149 5.055641 6.660218 6.563158 2.729797 7.133559 4.767708 5.222241 5.350867 5.087996 2.175834 1.114499 2.179870 4.973062 7.352762 7.018852 6.908433 7.204368 2.825727 2.586588 7.145959 8.217731 5.859792 4.744171 4.503399 5.461970 6.177845 4.464316 4.556508 6.198381 5.830402 5.626521 4.223279 5.870266 2.567679 3.067991 0.000000 2.741782 5.339430 6.783220 5.333126 7.913538 6.777430 4.281910 7.880296 5.566759 7.073886 7.376387 5.259256 2.813916 2.183227 1.105165 4.681373 8.851984 8.151887 7.019929 7.045190 4.472258 4.796532 7.968711 8.860069 6.580957 4.927723 5.708097 6.954268 8.167585 6.657056 6.887595 8.380834 7.629371 6.182204 4.425778 5.493699 3.033657 2.615764 3.100657 0.000000 2.774087 6.124690 7.348897 6.441877 8.685807 7.971456 4.753204 8.862777 6.464118 7.422250 7.712066 6.266094 3.530545 2.200705 1.107497 6.003864 9.504308 8.998754 8.283690 8.359705 4.794202 4.944383 8.859694 9.913107 7.551843 6.038098 6.359523 7.421099 8.450972 6.760324 7.004161 8.629430 8.080143 7.013064 5.288347 6.689972 3.762348 3.811286 2.533874 1.791980 0.000000 3.450763 5.403011 6.736697 5.878479 7.993717 7.314150 4.234588 8.290491 5.334810 7.174663 6.946591 6.138198 2.844092 2.190909 1.105938 5.304877 8.884216 8.100423 7.402342 7.812550 4.684417 4.343420 8.507040 9.284465 6.387035 4.799331 5.127501 7.328618 8.206867 6.639719 6.289755 7.958263 7.090845 6.993907 5.360192 6.604844 2.550503 3.237854 2.531613 1.793498 1.785638 0.000000 0.990601 5.242337 6.185073 5.397528 7.512373 6.922492 3.855649 7.553229 6.161963 5.805184 6.829768 4.739267 3.281324 2.036653 2.639683 5.328770 8.193560 8.103019 7.535977 7.248070 3.326156 4.250436 7.275161 8.636137 7.199019 6.021187 6.268506 5.593619 6.787889 5.121945 6.231290 7.583004 7.483698 5.215916 3.643947 5.252767 4.139904 3.477163 2.418245 2.979198 2.506711 3.662757 0.000000 0.9473896 0.3480508 0.3230743 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= 202 202 203 203 203 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 52402 LenC2= 10148 LenP2D= 33402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.42D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 202 202 202 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -624.132690273052 -624.258868036049 -0.126177762997 -624.608600690324 -0.349732654274 -624.615927643495 -0.007326953172 -624.620690142682 -0.004762499187 -624.620779225788 -0.000089083106 -624.620790433771 -0.000011207984 -624.620971252492 -0.000180818721 -624.620972054187 -0.000000801695 -624.620972056550 -0.000000002363 -624.620972149645 -0.000000093095 -624.620972150670 -0.000000001025 -624.620972150858 -0.000000000188 -624.620972150851 0.000000000007 -624.620972150850 0.000000000000 -624.620972151 15 6.219759045634e+02 -3.767420255324e+03 1.362978915630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886365. IVT= 148416 IEndB= 148416 NGot= 983040000 MDV= 755588404 LenX= 755588404 LenY= 755545527 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.47697628e-01 -2.73976397e-01 -3.52325202e-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 31 32 33 34 35 36 37 38 39 40 41 42 43 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017175284 0.012492892 0.027261635 0.001048174 -0.001315728 -0.007843589 -0.003665156 -0.005566968 0.000577633 -0.003190774 0.003481225 0.004524426 0.000986341 0.000582192 0.000626279 -0.000643770 -0.000891226 -0.002999895 -0.009544212 0.003874530 -0.001902434 -0.004901908 0.001816640 -0.000232361 -0.014887287 -0.001248635 -0.002284359 0.001664860 0.000906769 0.000015430 0.002123787 0.003225136 -0.003375834 0.000908067 0.002343678 0.001806949 0.020086427 -0.005397326 0.015213255 0.002539146 0.002634956 -0.022526778 0.004088803 -0.000070838 -0.004507610 0.006879466 -0.002020096 -0.006025004 -0.002895488 -0.006469496 0.004267605 0.000356952 -0.001421368 -0.008321742 -0.001642056 -0.001498765 -0.007826432 0.002090616 0.007413836 0.001760448 0.003434712 0.003291707 0.004668719 -0.001384015 -0.008780710 -0.001899194 0.000523840 0.001317795 0.008224420 -0.007349412 0.002769603 -0.001041753 -0.007539177 -0.000864482 -0.002954947 0.004368344 0.004100026 0.000683658 0.002576623 -0.005060796 -0.000263150 0.001509853 0.008852315 0.004216160 -0.005833271 -0.004119083 -0.000853028 0.006257414 -0.001866115 0.001629327 0.006767359 -0.003642484 0.001419337 -0.005135211 -0.001006797 0.004436968 0.000250314 0.000225402 -0.006890436 -0.004487577 -0.003668637 0.007577612 0.006488212 -0.004001878 0.002870378 -0.001339376 0.006911151 -0.001808244 -0.001681240 -0.001635731 -0.005144535 -0.000742744 0.007809157 -0.000021851 -0.000980502 -0.012710330 -0.006816713 -0.002773694 0.006068372 0.000429638 0.008501532 -0.003363182 0.000727418 0.001594679 -0.001025735 -0.007370437 0.012746634 -0.002470977 0.009973031 0.027261635 0.006259428 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -624.634210780242 -624.634226968446 -0.000016188204 -624.634226952183 0.000000016262 -624.634227027098 -0.000000074915 -624.634227031411 -0.000000004313 -624.634227031799 -0.000000000388 -624.634227031817 -0.000000000018 -624.634227031824 -0.000000000007 -624.634227032 8 6.211281360580e+02 -3.746501197636e+03 1.353101680040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886365. IVT= 148416 IEndB= 148416 NGot= 983040000 MDV= 755588404 LenX= 755588404 LenY= 755545527 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13237 0.85947 0.94377 0.92582 1.13437 1.26739 1.02842 0.38226 0.49882 0.29453 1.17445 0.81389 0.71693 0.58167 0.84917 0.84457 0.84064 -0.05916 -0.08701 -0.10315 1.17444 0.81394 0.72124 0.53317 0.84830 0.84651 0.84439 0.00238 -0.05102 -0.04217 1.17437 0.81403 0.71818 0.62226 0.87107 0.85182 0.87192 0.03380 0.08816 0.04548 1.17432 0.81411 0.72126 0.65341 0.86986 0.87140 0.90737 0.14574 0.08392 0.19935 1.17430 0.81416 0.72065 0.65576 0.85757 0.89742 0.89819 0.05942 0.16868 0.18556 1.17427 0.81409 0.71738 0.69203 0.85208 0.89144 0.91957 0.05380 0.18984 0.21226 1.17428 0.81422 0.72159 0.63154 0.89341 0.86188 0.90333 0.16477 0.07187 0.19232 1.17425 0.81421 0.72060 0.74905 0.91833 0.91656 0.87098 0.26291 0.26402 0.16435 1.17425 0.81420 0.72148 0.73043 0.91715 0.92092 0.86693 0.22516 0.25799 0.15553 1.17427 0.81420 0.72284 0.72650 0.91338 0.87338 0.91401 0.25006 0.16401 0.22694 1.17424 0.81426 0.72014 0.72725 0.92724 0.90418 0.87758 0.26416 0.22164 0.16135 1.17427 0.81412 0.72274 0.63910 0.85774 0.91664 0.89418 0.03460 0.20277 0.17129 1.17450 0.81409 0.74311 0.54957 0.90267 0.88796 0.73057 0.07225 0.12626 0.03670 1.17426 0.81429 0.72634 0.68509 0.88302 0.92146 0.90558 0.16522 0.23197 0.21351 0.51938 0.30363 0.51481 0.29528 0.51565 0.29760 0.51647 0.28170 0.51484 0.29648 0.51519 0.22875 0.51590 0.29885 0.51578 0.27930 0.51498 0.28957 0.51434 0.26621 0.51400 0.26697 0.51406 0.26015 0.51615 0.25701 0.51155 0.28740 0.51362 0.25826 0.51312 0.27461 0.51091 0.28245 0.51457 0.25653 0.51558 0.27615 0.51041 0.22118 0.51182 0.28405 0.51498 0.27392 0.51305 0.26719 0.51707 0.30230 0.50792 0.26096 0.51070 0.28354 0.50860 0.27581 0.49100 0.17101 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.467220 0.428004 0.308830 -0.091088 -0.440739 -0.431717 -0.516767 -0.429221 -0.855251 -0.784032 -0.779591 -0.792025 -0.427447 -0.037673 -0.720750 0.176990 0.189908 0.186752 0.201830 0.188680 0.256063 0.185245 0.204922 0.195454 0.219444 0.219025 0.225792 0.226841 0.201052 0.228122 0.212274 0.206637 0.228903 0.208272 0.268414 0.204124 0.211092 0.219765 0.180633 0.231117 0.205761 0.215590 0.337986 0.00000 6.94569608e-01 -3.21371399e-01 -2.06823458e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7654 -0.8168 -0.5257 2.0150 -86.1317 -98.2811 -97.3257 -2.8976 1.1817 -1.2559 7.7811 -4.3682 -3.4129 -2.8976 1.1817 -1.2559 67.3394 1.4057 7.9584 1.8672 -11.3853 19.3411 9.4014 -1.8182 0.7820 -1.9846 -3230.6445 -1077.0120 -749.3474 -49.7220 122.1110 -29.5882 -30.7976 30.6866 -21.9529 -775.2173 -653.9601 -309.4328 -20.0758 -8.9294 -11.8030 0 -624.634227 3.531E-9 2.929E-5 5.7850644,-3.2476831,-2.5373814,-2.1542908,0.8785695,-0.9337198 C01 [X(C14H28O1)] 0.6945696 -0.3213714 -0.2068235 @ 0.000013421 -0.000107127 -0.000107300 -0.000026770 0.000021256 -0.000061998 0.000036788 0.000022934 0.000008701 -0.000025782 0.000004594 0.000027060 -0.000036941 0.000002411 -0.000001479 0.000013875 0.000040137 -0.000024271 -0.000014648 -0.000013932 0.000014482 -0.000029266 0.000007295 0.000014861 -0.000028071 0.000012449 -0.000044673 -0.000007625 -0.000003041 0.000015965 -0.000007126 -0.000041082 -0.000010505 -0.000021923 0.000019621 0.000011031 0.000029093 -0.000020212 0.000004162 -0.000054441 0.000122250 0.000119680 0.000057217 0.000016583 -0.000006307 -0.000009360 0.000006860 0.000008157 0.000000344 0.000016311 -0.000015315 -0.000002118 0.000011611 0.000025639 0.000009986 0.000014767 0.000044048 0.000010642 -0.000018638 -0.000009477 -0.000024410 -0.000026725 0.000027124 -0.000014232 0.000032263 0.000014685 -0.000000180 -0.000000685 -0.000036651 0.000015017 -0.000013184 0.000008424 0.000080268 -0.000010387 0.000016031 0.000004772 -0.000007292 0.000004123 0.000009782 0.000020865 -0.000001029 -0.000003348 -0.000012773 -0.000011810 0.000011167 0.000013685 -0.000024707 0.000000985 0.000004640 -0.000017778 -0.000011459 0.000014614 -0.000002967 0.000009906 0.000008351 -0.000017572 0.000000161 -0.000002661 0.000017401 0.000031363 0.000002624 -0.000014543 -0.000009517 -0.000014503 0.000002187 0.000002256 -0.000038642 -0.000004631 0.000012924 0.000001153 -0.000012899 0.000014516 -0.000056953 -0.000001525 -0.000018546 0.000025964 0.000010305 -0.000010524 -0.000038294 0.000019932 -0.000012897 -0.000010727 -0.000010923 0.000000569 -0.000002867 0.000011282 0.000004133 -0.000003512 0.000013084 184.14919999999995 AuxInfo=1/0/N:12,15,10,11,9,8,6,13,5,7,4,14,3,2,1/E:(3,4)/rA:43OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s2;s3;s3;s4;s7;s1s13;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000172425 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:12,15,10,11,9,8,6,13,5,7,4,14,3,2,1/E:(3,4)/rA:43OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s2;s3;s3;s4;s7;s1s13;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21430.inp" -scrdir="/scratch/" chk=000172425-Freq.chk nprocshared=4 mem=7GB #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 000172425 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000605 0.000120 0.083488 0.021351 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.492904e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1147.6371288296 206 472 206 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:12,15,10,11,9,8,6,13,5,7,4,14,3,2,1/E:(3,4)/rA:43OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s2;s3;s3;s4;s7;s1s13;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.285469 0.000000 5.307408 1.607837 0.000000 4.420975 1.593042 2.667326 0.000000 6.597394 2.607774 1.565026 3.008644 0.000000 5.955496 2.608094 3.047074 1.555507 2.524856 0.000000 2.956933 1.563897 2.597660 2.587058 3.973787 3.972339 0.000000 6.624524 3.042208 2.607403 2.570567 1.541791 1.543008 4.430518 0.000000 5.218565 1.563873 2.582880 2.534809 3.179239 3.132044 2.528935 3.776822 0.000000 5.053758 2.637681 1.558596 3.342948 2.538894 3.863461 2.988778 3.188047 3.972637 0.000000 6.029193 2.618910 1.558138 4.026042 2.505575 4.399270 3.207130 3.919849 2.930374 2.491610 0.000000 3.861286 2.692810 3.467387 1.554147 3.922382 2.547653 3.038850 3.226233 3.958312 3.440780 4.931024 0.000000 2.405661 2.637159 4.022564 3.152832 5.239704 4.639724 1.547485 5.485567 3.028615 4.497418 4.572697 3.533002 0.000000 1.485899 3.978444 5.151201 4.454788 6.504792 5.997990 2.559155 6.756118 4.510324 5.267140 5.592534 4.411813 1.537874 0.000000 2.487680 5.200378 6.522681 5.506950 7.795872 7.009732 3.937226 7.963812 5.437354 6.764747 6.924976 5.502145 2.566002 1.538597 0.000000 4.356960 2.164145 3.559607 1.111287 3.925144 2.151210 2.868203 3.488820 2.551498 4.353467 4.730082 2.132889 2.863244 4.218981 5.002904 0.000000 7.328495 3.558687 2.181740 4.023709 1.109310 3.495467 4.760007 2.190275 4.169643 2.671923 2.734824 4.728212 6.140795 7.305191 8.668556 4.995383 0.000000 7.160277 2.916064 2.198744 3.410062 1.109854 2.777678 4.375303 2.165946 2.898683 3.492726 2.658140 4.613404 5.486018 6.863701 8.043423 4.100199 1.773621 0.000000 6.549188 2.899945 3.420786 2.197823 2.771883 1.108822 4.357466 2.168587 2.828118 4.553389 4.499403 3.491021 4.889348 6.360970 7.254819 2.406096 3.780976 2.562099 0.000000 6.315238 3.560836 4.068716 2.184492 3.495271 1.108585 4.761015 2.191991 4.106755 4.667930 5.479355 2.656836 5.246164 6.518662 7.424992 2.526553 4.351873 3.782134 1.776334 0.000000 2.482147 2.200991 2.863436 2.826410 4.231673 4.222045 1.103014 4.523054 3.498187 2.656759 3.673726 2.695396 2.152067 2.654698 4.148738 3.294125 4.890398 4.866395 4.843373 4.880491 0.000000 3.498685 2.189280 2.744922 3.545653 4.251452 4.779956 1.110047 5.031786 2.801610 3.135421 2.779591 4.081856 2.163302 2.858138 4.220354 3.855595 4.892005 4.569147 5.055567 5.673418 1.773585 0.000000 6.408562 3.426521 2.893890 2.847269 2.187709 2.189330 4.557765 1.107591 4.494412 2.893704 4.314219 2.936693 5.674267 6.772649 8.049127 3.870656 2.524112 3.089771 3.092387 2.529603 4.377376 5.203983 0.000000 7.704964 4.059317 3.555754 3.529153 2.182697 2.187155 5.504189 1.107822 4.560130 4.148990 4.685192 4.178701 6.514207 7.825596 8.990300 4.316241 2.518418 2.481442 2.494190 2.523147 5.630421 6.072872 1.774148 0.000000 6.239812 2.231982 2.761848 2.904576 2.794582 2.916641 3.509324 3.414223 1.103953 4.289210 3.063374 4.429706 4.106044 5.602071 6.512001 3.019812 3.761301 2.181335 2.322915 3.915241 4.380555 3.752095 4.327417 3.978635 0.000000 5.085135 2.211129 3.551284 2.659194 4.082170 3.364591 2.869852 4.374094 1.105493 4.824657 4.013891 4.036485 2.786063 4.294562 4.954247 2.194358 5.134135 3.789286 2.970239 4.140028 3.847382 3.324654 5.078274 5.118257 1.777780 0.000000 5.399211 2.217535 2.927502 3.509433 3.754273 4.186436 2.682647 4.641850 1.104837 4.258912 2.694634 4.808293 3.169058 4.480679 5.385314 3.536165 4.587113 3.421242 3.880675 5.191264 3.734441 2.510173 5.319268 5.422625 1.783379 1.781801 0.000000 4.846496 2.896060 2.235673 3.054401 2.878842 3.555946 3.253517 2.958641 4.385280 1.101015 3.490052 2.725182 4.601281 5.324621 6.784384 4.105708 3.103057 3.928711 4.449468 4.144710 2.687011 3.708147 2.350712 3.932982 4.707377 5.075236 4.877227 0.000000 6.088237 3.587173 2.189479 4.276278 2.703034 4.507358 4.039672 3.490412 4.762099 1.107334 2.720599 4.384909 5.569861 6.312369 7.823039 5.326095 2.361132 3.660476 5.152730 5.294496 3.727875 4.032444 3.143425 4.252303 4.900277 5.703744 4.977026 1.782399 0.000000 4.474059 2.948689 2.216708 3.858522 3.514033 4.687937 2.705521 4.220128 4.260996 1.104492 2.713342 3.826467 4.181963 4.678690 6.212527 4.734750 3.669297 4.352635 5.348753 5.486628 2.221536 2.625116 3.922803 5.220423 4.792824 5.057066 4.342002 1.779606 1.781258 0.000000 5.515992 2.867893 2.227281 4.411670 3.500334 5.097681 2.884139 4.797818 3.195810 2.806278 1.105581 5.186367 4.173118 4.973709 6.300679 5.004758 3.765738 3.694040 5.239842 6.153749 3.357234 2.123623 5.087971 5.658263 3.634798 4.166940 2.688085 3.821153 3.173745 2.571221 0.000000 6.831728 3.575039 2.190741 4.840806 2.749910 5.027253 4.150465 4.227137 3.984402 2.646966 1.107300 5.605538 5.588673 6.513297 7.899850 5.656386 2.511363 2.999792 5.186444 6.069804 4.428754 3.693032 4.507265 4.858527 3.964398 5.080808 3.768052 3.695309 2.403306 2.930364 1.782444 0.000000 6.645731 2.927948 2.223035 4.297054 2.728355 4.495072 3.716418 4.158973 2.635830 3.480429 1.104140 5.457870 4.863882 6.025106 7.215921 4.836949 3.067013 2.406663 4.319369 5.603059 4.404775 3.306523 4.791338 4.778950 2.515268 3.709115 2.272564 4.390756 3.703129 3.777826 1.788955 1.781424 0.000000 4.414810 3.097208 3.344010 2.231656 3.676226 2.812505 3.510586 2.941821 4.517850 2.929597 4.853353 1.103734 4.325884 5.101486 6.326708 3.085172 4.267529 4.561830 3.882310 2.931057 2.962028 4.412112 2.306555 3.868796 4.875108 4.813712 5.312744 1.984354 3.716118 3.441288 5.189130 5.329693 5.517589 0.000000 2.791867 2.930204 3.850084 2.226163 4.648946 3.529976 2.670851 4.198581 4.216011 3.659107 5.152446 1.103641 2.939296 3.514682 4.616027 2.538384 5.429513 5.337467 4.369846 3.708064 2.127636 3.712839 3.884905 5.207992 4.909784 4.218638 4.899835 3.031636 4.688944 3.719473 5.172350 5.878718 5.754272 1.785171 0.000000 4.434692 3.607085 4.448675 2.177906 4.662851 2.778269 4.012936 3.672420 4.662538 4.479079 5.936405 1.107419 4.224236 5.058345 5.935210 2.392512 5.482582 5.274195 3.678493 2.433103 3.719634 5.093820 3.387861 4.438158 5.037403 4.549284 5.603320 3.681924 5.357646 4.915706 6.243845 6.611124 6.376799 1.775183 1.781158 0.000000 3.368075 2.990812 4.383282 3.688124 5.530661 5.017392 2.198883 5.918561 2.790508 5.133528 4.663717 4.394563 1.106888 2.160819 2.724906 3.240759 6.461518 5.562395 5.025869 5.695353 3.073737 2.457219 6.284115 6.879300 3.860355 2.385195 2.701599 5.389780 6.149026 4.854645 4.238111 5.739971 4.721695 5.217160 3.948495 5.034637 0.000000 2.565821 2.832326 4.356752 2.746983 5.344865 4.212713 2.200065 5.282456 3.255066 4.843714 5.183456 3.006599 1.106914 2.143419 2.817150 2.195403 6.323266 5.601171 4.498368 4.621769 2.600014 3.090630 5.456727 6.261464 4.215294 2.770966 3.707596 4.724098 5.942293 4.711387 4.972651 6.194068 5.435820 3.975634 2.475123 3.458509 1.782921 0.000000 2.127309 4.261909 5.186150 5.055641 6.660219 6.563158 2.729797 7.133559 4.767709 5.222242 5.350867 5.087996 2.175834 1.114500 2.179870 4.973062 7.352762 7.018853 6.908433 7.204369 2.825727 2.586588 7.145959 8.217731 5.859792 4.744172 4.503399 5.461971 6.177845 4.464316 4.556509 6.198381 5.830402 5.626521 4.223279 5.870266 2.567679 3.067992 0.000000 2.741782 5.339430 6.783220 5.333127 7.913539 6.777430 4.281909 7.880295 5.566760 7.073886 7.376387 5.259256 2.813916 2.183226 1.105165 4.681373 8.851984 8.151887 7.019929 7.045190 4.472258 4.796532 7.968711 8.860069 6.580957 4.927723 5.708097 6.954269 8.167585 6.657055 6.887595 8.380834 7.629371 6.182205 4.425778 5.493699 3.033657 2.615765 3.100657 0.000000 2.774088 6.124691 7.348897 6.441877 8.685808 7.971456 4.753204 8.862777 6.464119 7.422251 7.712067 6.266094 3.530545 2.200706 1.107496 6.003864 9.504308 8.998755 8.283690 8.359705 4.794202 4.944383 8.859694 9.913107 7.551844 6.038099 6.359523 7.421100 8.450972 6.760324 7.004162 8.629430 8.080144 7.013065 5.288348 6.689973 3.762348 3.811286 2.533874 1.791979 0.000000 3.450764 5.403012 6.736698 5.878480 7.993718 7.314150 4.234588 8.290491 5.334811 7.174664 6.946592 6.138198 2.844092 2.190909 1.105939 5.304878 8.884216 8.100424 7.402342 7.812551 4.684417 4.343420 8.507041 9.284465 6.387036 4.799332 5.127501 7.328619 8.206868 6.639719 6.289756 7.958263 7.090845 6.993909 5.360193 6.604845 2.550503 3.237855 2.531613 1.793498 1.785638 0.000000 0.990600 5.242337 6.185073 5.397527 7.512373 6.922491 3.855649 7.553229 6.161963 5.805184 6.829768 4.739267 3.281324 2.036653 2.639683 5.328770 8.193560 8.103019 7.535976 7.248070 3.326156 4.250436 7.275161 8.636136 7.199020 6.021187 6.268505 5.593619 6.787889 5.121945 6.231290 7.583003 7.483698 5.215916 3.643947 5.252767 4.139904 3.477164 2.418245 2.979198 2.506712 3.662757 0.000000 C14H28O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:12,15,10,11,9,8,6,13,5,7,4,14,3,2,1/E:(3,4)/rA:43OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s2;s3;s3;s4;s7;s1s13;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9473896 0.3480508 0.3230743 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 52402 LenC2= 10148 LenP2D= 33402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.42D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 203 203 203 203 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -624.174446173192 -624.287955358787 -0.113509185594 -624.619280883376 -0.331325524589 -624.628200597515 -0.008919714139 -624.633703683275 -0.005503085760 -624.633878469140 -0.000174785866 -624.633888949836 -0.000010480696 -624.634189299621 -0.000300349785 -624.634190052347 -0.000000752726 -624.634190055119 -0.000000002772 -624.634190180125 -0.000000125006 -624.634190182544 -0.000000002419 -624.634190182731 -0.000000000187 -624.634190182793 -0.000000000062 -624.634190182771 0.000000000022 -624.634190183 15 6.211284430117e+02 -3.746501566374e+03 1.353101804349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886717. IVT= 148768 IEndB= 148768 NGot= 939524096 MDV= 712072148 LenX= 712072148 LenY= 712029271 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231750281. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 1.32D+02 1.65D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 8.14D+00 2.48D-01. 129 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 1.68D-02 9.41D-03. 129 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 2.91D-06 1.02D-04. 46 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 1.24D-10 8.34D-07. 3 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 4.16D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 565 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.870 -0.346 145.194 -0.947 1.107 138.219 242.580 -1.037 237.669 -0.062 3.665 238.097 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3467.900S 2017-09-24T08:54:16.000+02:00 -18.75175 -9.94636 -9.89870 -9.89790 -9.88741 -9.88420 -9.88196 -9.87561 -9.87488 -9.87439 -9.87100 -9.86831 -9.86763 -9.86549 -9.86145 -0.91667 -0.75537 -0.71042 -0.69354 -0.68080 -0.64171 -0.63220 -0.59920 -0.58730 -0.57227 -0.55109 -0.52186 -0.49675 -0.49134 -0.45393 -0.43085 -0.41362 -0.39810 -0.39660 -0.38303 -0.37671 -0.37443 -0.36392 -0.35591 -0.34942 -0.34313 -0.33670 -0.33071 -0.32391 -0.31950 -0.31647 -0.31216 -0.30350 -0.29394 -0.28367 -0.28250 -0.27988 -0.27320 -0.27006 -0.26784 -0.26150 -0.24241 -0.22904 -0.22823 -0.21209 0.04478 0.07902 0.08955 0.09251 0.09706 0.10412 0.10919 0.11015 0.11728 0.11846 0.12897 0.13344 0.13666 0.14059 0.14549 0.14918 0.15364 0.15692 0.16397 0.16760 0.17041 0.17674 0.17904 0.18474 0.18820 0.19192 0.19451 0.19812 0.20301 0.20951 0.21432 0.21636 0.22563 0.23225 0.23892 0.24330 0.24731 0.25374 0.25702 0.27039 0.27753 0.28076 0.28749 0.29272 0.29552 0.30815 0.32167 0.32346 0.33118 0.34439 0.34729 0.35795 0.35844 0.36625 0.38236 0.38398 0.39524 0.40099 0.41318 0.41754 0.42499 0.43247 0.44320 0.44818 0.45824 0.46822 0.47264 0.49294 0.49798 0.50703 0.52448 0.53262 0.54958 0.56675 0.56860 0.58052 0.60965 0.62376 0.64096 0.65820 0.66652 0.67881 0.72191 0.74972 0.78242 0.80819 0.83385 0.85732 0.88970 0.89494 0.91223 0.92254 0.93848 0.95418 0.97406 0.99764 1.00896 1.02697 1.03985 1.05092 1.05530 1.05992 1.07402 1.08106 1.09420 1.11360 1.12662 1.13541 1.14977 1.15878 1.16836 1.18792 1.19779 1.20032 1.21031 1.22250 1.23543 1.24688 1.25149 1.28828 1.31260 1.32424 1.35615 1.36338 1.39908 1.40752 1.41209 1.47197 1.51851 1.56045 1.69237 22.46437 22.53024 22.59311 22.60507 22.62781 22.65044 22.66435 22.68024 22.69474 22.70108 22.71045 22.72817 22.74022 22.76686 41.50129 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.467196 0.429036 0.309085 -0.091014 -0.440733 -0.431628 -0.517566 -0.429584 -0.855766 -0.784075 -0.779783 -0.792068 -0.427295 -0.037598 -0.720802 0.176844 0.189879 0.186755 0.201799 0.188605 0.256203 0.185383 0.205029 0.195521 0.219423 0.219038 0.225865 0.226817 0.201028 0.228130 0.212285 0.206640 0.228932 0.208264 0.268427 0.204122 0.211118 0.219809 0.180636 0.231118 0.205756 0.215598 0.337961 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 O C C C C C C C C C C C C C C -0.129235 0.429036 0.309085 0.085830 -0.064099 -0.041224 -0.075981 -0.029033 -0.191439 -0.128100 -0.131925 -0.111254 0.003631 0.143037 -0.068329 0.00000 6.84896215e-01 -3.67031422e-01 -1.55978838e-01 1.70870066e+02 -3.45896635e-01 1.45193583e+02 -9.46741195e-01 1.10734577e+00 1.38218902e+02 -4.8974 -0.0002 0.0003 0.0007 5.8885 16.0112 40.6063 52.3039 81.9133 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.5378 52.2595 81.9020 119.4902 138.8471 147.5313 167.1138 215.6068 225.0784 231.7083 247.6560 250.4085 266.3752 277.2541 284.8580 288.0877 311.1032 328.4460 358.8263 378.2865 389.6551 404.8322 420.4058 426.9025 449.3627 473.3857 485.1482 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