Gaussian 09 GINC-KIMIK2077 CBGUSER 000288170 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:11,9,10,6,7,8,3,4,5,2,1/E:(4,5)(8,9)/rA:23OCCCCCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s2;s3s4;s3s5;s4s5;s6s7;s1s8;s9s10;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3376.inp" -scrdir="/scratch/" chk=000288170.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000288170 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 10 23 3 4 5 12 6 7 13 6 8 14 7 8 15 9 16 9 17 10 18 11 19 11 20 21 22 1.4366 0.9774 1.542 1.5765 1.5765 1.0696 1.5766 1.5763 1.0696 1.5713 1.5616 1.0788 1.5725 1.5601 1.079 1.5632 1.0785 1.5639 1.0785 1.5262 1.106 1.5172 1.1062 1.5372 1.1142 1.1086 1.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 3 4 4 5 2 2 2 6 6 7 2 2 2 6 6 8 2 2 2 7 7 8 3 3 3 4 4 9 3 3 3 5 5 9 4 4 4 5 5 10 6 6 6 7 7 11 1 1 1 8 8 11 9 9 9 10 10 21 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 23 4 5 12 5 12 12 6 7 13 7 13 13 6 8 14 8 14 14 7 8 15 8 15 15 4 9 16 9 16 16 5 9 17 9 17 17 5 10 18 10 18 18 7 11 19 11 19 19 8 11 20 11 20 20 10 21 22 21 22 22 110.8429 90.5091 90.559 126.1995 87.095 125.3964 125.4117 90.5559 90.5507 126.1353 87.1969 125.3759 125.4027 89.4936 88.7064 123.3507 110.6701 118.3045 119.5339 89.4328 88.7585 123.5855 110.5473 118.2141 119.5641 89.4412 88.702 123.515 110.59 118.152 119.6705 89.4575 88.6863 123.6037 110.6755 118.0578 119.6365 88.1929 117.2917 111.621 115.8675 112.4439 109.9753 88.1002 116.9314 111.4355 116.7881 111.4672 110.466 109.7559 110.1262 101.7108 112.0658 111.1154 111.589 111.712 110.2778 109.8735 109.4873 109.9373 105.3598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 7 7 7 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 8 8 8 14 14 14 2 2 2 6 6 6 14 14 14 2 2 2 8 8 8 15 15 15 2 2 2 7 7 7 15 15 15 3 3 3 4 4 4 16 16 16 3 3 3 5 5 5 17 17 17 4 4 4 5 5 5 18 18 18 6 6 6 7 7 7 19 19 19 1 1 1 8 8 8 20 20 20 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 8 11 20 6 7 13 6 7 13 6 7 13 6 8 14 6 8 14 6 8 14 7 8 15 7 8 15 7 8 15 4 9 16 4 9 16 4 9 16 5 9 17 5 9 17 5 9 17 3 9 16 3 9 16 3 9 16 5 10 18 5 10 18 5 10 18 3 9 17 3 9 17 3 9 17 4 10 18 4 10 18 4 10 18 7 11 19 7 11 19 7 11 19 6 11 19 6 11 19 6 11 19 1 11 20 1 11 20 1 11 20 10 21 22 10 21 22 10 21 22 9 21 22 9 21 22 9 21 22 58.0889 -65.7419 175.8226 0.0956 -87.1063 136.4778 87.1954 -0.0066 -136.4224 -136.3165 136.4815 0.0657 -0.096 110.5927 -124.2792 -90.6299 20.0588 145.187 136.8623 -112.4491 12.6791 0.0066 -110.56 124.1288 90.4879 -20.0786 -145.3898 -137.016 112.4174 -12.8938 -0.096 -110.706 123.9229 90.4282 -20.1818 -145.5529 -136.9945 112.3955 -12.9756 0.0066 110.702 -123.9436 -90.5231 20.1723 145.5267 136.9204 -112.3842 12.9702 0.0939 88.4972 -128.2991 -88.3324 0.0709 143.2747 128.3868 -143.2099 -0.0061 -20.2627 -138.616 93.2138 68.7078 -49.6455 -177.8157 -148.5228 93.1239 -35.0463 -0.0064 -88.3975 128.4657 88.4549 0.0639 -143.073 -128.5044 143.1046 -0.0323 20.2617 139.9006 -92.4336 -68.667 50.972 178.6378 148.8587 -91.5024 36.1634 20.3352 139.6063 -92.0206 -68.58 50.6911 179.0642 148.8508 -91.878 36.4951 -20.339 -139.7392 91.9865 68.5852 -50.8151 -179.0894 -148.9379 91.6619 -36.6124 -73.3705 49.3193 174.9209 -175.5361 -52.8462 72.7553 55.5838 178.2736 -56.1248 -52.212 69.7878 -174.5022 50.1936 172.1935 -72.0966 178.95 -59.0502 56.6598 124.2567 1.8034 -113.4897 1.777 -120.6763 124.0306 -123.5647 113.982 -1.3111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 4030 LenP2D= 15020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.50D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.01189 0.01788 0.01866 0.01984 0.02068 0.02094 0.02447 0.02553 0.02707 0.03007 0.03044 0.03230 0.03274 0.03441 0.03961 0.04209 0.04584 0.04722 0.04868 0.04990 0.05375 0.05874 0.06025 0.06249 0.06842 0.07003 0.07647 0.08228 0.08729 0.09831 0.10279 0.11095 0.11626 0.13197 0.14156 0.14586 0.16191 0.16777 0.17339 0.20753 0.21002 0.21802 0.22412 0.24917 0.25306 0.26481 0.27373 0.27871 0.29869 0.32155 0.32831 0.32939 0.33018 0.33092 0.36073 0.36143 0.36154 0.36173 0.37275 0.37303 0.39142 0.52351 RFO step: Lambda=-2.02022374D-07. 1 2 0.00084511 0.00000067 0.00000629 0.00000627 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 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 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 2.80848 1.87518 2.97629 3.00512 3.00822 2.07429 3.00900 3.00583 2.07432 3.01207 2.97297 2.07866 3.00884 2.96927 2.07755 2.97151 2.07866 2.96433 2.07831 2.89943 2.08800 2.90456 2.09042 2.94364 2.08475 2.09216 2.09240 1.88432 1.57663 1.57736 2.22816 1.50392 2.18133 2.18386 1.57684 1.57505 2.22698 1.50154 2.18409 2.18555 1.56623 1.56348 2.15716 1.92048 2.04823 2.09636 1.56345 1.56367 2.16889 1.92810 2.04487 2.08707 1.56345 1.56574 2.16833 1.92056 2.04530 2.09149 1.56732 1.56918 2.17140 1.91542 2.04200 2.09183 1.52643 2.03959 1.92502 2.07645 1.93501 1.92835 1.52652 2.07349 1.91884 2.03962 1.92295 1.94440 1.91622 1.95559 1.78735 1.93407 1.93003 1.93592 1.94739 1.94095 1.90171 1.89262 1.92278 1.85630 0.97830 -1.17866 3.02903 -0.00518 -1.50675 2.38554 1.49878 -0.00279 -2.39368 -2.39247 2.38915 -0.00174 0.00518 1.92571 -2.14634 -1.57180 0.34873 2.55987 2.42381 -1.93884 0.27230 0.00279 -1.92539 2.15286 1.57899 -0.34918 -2.55412 -2.41867 1.93634 -0.26860 0.00517 -1.91544 2.15555 1.57982 -0.34080 -2.55299 -2.41420 1.94838 -0.26382 0.00279 1.91822 -2.14783 -1.57377 0.34165 2.55879 2.42141 -1.94635 0.27079 -0.00512 1.55761 -2.25583 -1.56647 -0.00374 2.46601 2.23524 -2.48522 -0.01547 -0.35304 -2.47186 1.59005 1.21023 -0.90859 -3.12987 -2.61241 1.55196 -0.66932 -0.00276 -1.57059 2.25280 1.55769 -0.01015 -2.46994 -2.25396 2.46139 0.00160 0.35266 2.43826 -1.58068 -1.20763 0.87797 -3.14097 2.62242 -1.57516 0.68908 0.34525 2.43017 -1.58440 -1.21587 0.86905 3.13766 2.61795 -1.58032 0.68829 -0.34563 -2.46112 1.58000 1.22089 -0.89460 -3.13666 -2.62491 1.54279 -0.69928 -1.19490 0.97460 3.12872 -2.99117 -0.82167 1.33245 1.02475 -3.08893 -0.93482 -0.82333 1.29233 -2.95022 0.97118 3.08684 -1.15571 -3.08030 -0.96464 1.07599 2.05000 -0.09353 -2.11851 -0.09690 -2.24042 2.01778 -2.24762 1.89204 -0.13294 -0.00026 0.00003 0.00005 0.00001 0.00001 0.00003 0.00001 0.00000 0.00003 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00003 0.00002 0.00003 0.00002 0.00003 0.00006 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00091 0.00005 0.00021 0.00005 0.00015 0.00013 0.00007 0.00001 0.00013 -0.00002 -0.00003 0.00010 0.00000 -0.00006 0.00009 0.00014 0.00011 0.00006 0.00011 0.00054 0.00004 0.00011 0.00000 -0.00002 -0.00004 0.00005 0.00002 -0.00009 -0.00004 -0.00004 -0.00032 0.00001 0.00021 0.00021 -0.00004 -0.00003 -0.00028 0.00004 0.00016 0.00018 0.00005 -0.00002 0.00013 -0.00014 0.00029 -0.00028 0.00000 -0.00004 0.00016 -0.00006 0.00019 -0.00023 0.00003 -0.00003 0.00017 -0.00002 0.00016 -0.00026 0.00008 0.00001 0.00019 -0.00010 0.00022 -0.00034 0.00010 -0.00020 -0.00013 0.00040 -0.00003 -0.00012 0.00000 0.00038 -0.00019 -0.00020 -0.00014 0.00010 0.00009 0.00031 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0.00058 0.00062 0.00088 0.00036 0.00118 0.00141 0.00140 0.00128 0.00151 0.00150 0.00099 0.00122 0.00122 -0.00145 -0.00165 -0.00180 -0.00157 -0.00177 -0.00192 -0.00095 -0.00115 -0.00130 -0.00021 -0.00001 0.00009 -0.00001 -0.00001 -0.00003 -0.00002 -0.00007 -0.00003 -0.00004 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00011 0.00000 0.00002 0.00000 -0.00005 0.00000 -0.00016 0.00002 0.00014 0.00003 0.00000 -0.00003 0.00033 0.00003 -0.00002 0.00003 -0.00003 -0.00002 -0.00001 -0.00008 -0.00002 -0.00002 0.00013 -0.00001 0.00002 -0.00003 0.00009 0.00000 -0.00010 -0.00006 0.00010 0.00000 0.00008 -0.00004 -0.00002 -0.00008 0.00007 0.00008 -0.00020 0.00002 0.00013 -0.00006 0.00002 0.00004 -0.00015 0.00004 0.00004 -0.00009 0.00010 -0.00003 -0.00009 -0.00010 0.00016 -0.00012 0.00012 0.00006 -0.00002 -0.00007 -0.00017 0.00007 0.00011 -0.00009 -0.00014 0.00031 -0.00002 0.00006 -0.00010 -0.00001 -0.00004 -0.00007 0.00008 -0.00009 0.00013 0.00159 0.00178 0.00179 0.00006 -0.00007 -0.00006 0.00003 -0.00010 -0.00009 0.00003 -0.00010 -0.00009 -0.00006 -0.00017 0.00004 -0.00004 -0.00015 0.00006 0.00000 -0.00010 0.00011 0.00010 0.00012 -0.00002 0.00014 0.00015 0.00002 0.00008 0.00010 -0.00004 -0.00006 -0.00020 -0.00006 -0.00008 -0.00021 -0.00008 0.00006 -0.00008 0.00005 0.00010 0.00015 0.00016 0.00018 0.00022 0.00024 0.00007 0.00011 0.00013 0.00006 -0.00012 0.00001 -0.00003 -0.00021 -0.00008 0.00002 -0.00017 -0.00004 0.00015 0.00001 0.00000 0.00015 0.00001 0.00000 0.00003 -0.00011 -0.00012 -0.00010 0.00004 -0.00006 -0.00002 0.00013 0.00002 -0.00003 0.00012 0.00001 -0.00015 -0.00023 -0.00003 -0.00018 -0.00026 -0.00005 -0.00011 -0.00019 0.00002 0.00021 0.00004 0.00011 0.00019 0.00003 0.00010 0.00010 -0.00007 0.00000 -0.00021 -0.00018 -0.00025 -0.00022 -0.00020 -0.00026 -0.00019 -0.00016 -0.00023 0.00078 0.00053 0.00042 0.00077 0.00052 0.00042 0.00068 0.00043 0.00033 0.00051 0.00058 0.00067 0.00046 0.00054 0.00063 0.00051 0.00058 0.00068 -0.00085 -0.00085 -0.00101 -0.00062 -0.00062 -0.00078 -0.00062 -0.00062 -0.00078 -0.00112 0.00005 0.00030 0.00003 0.00014 0.00010 0.00005 -0.00006 0.00011 -0.00005 -0.00006 0.00009 -0.00001 -0.00005 0.00009 0.00026 0.00011 0.00009 0.00011 0.00049 0.00004 -0.00005 0.00002 0.00011 -0.00001 0.00005 0.00000 0.00024 -0.00001 -0.00006 -0.00029 -0.00002 0.00018 0.00020 -0.00011 -0.00005 -0.00031 0.00017 0.00015 0.00019 0.00001 0.00008 0.00013 -0.00024 0.00022 -0.00018 -0.00001 0.00004 0.00013 -0.00007 0.00011 -0.00016 0.00010 -0.00023 0.00019 0.00012 0.00011 -0.00024 0.00011 -0.00014 0.00023 -0.00005 0.00014 -0.00024 0.00007 -0.00028 -0.00022 0.00057 -0.00015 -0.00001 0.00006 0.00037 -0.00025 -0.00037 -0.00007 0.00020 -0.00001 0.00017 0.00061 -0.00029 -0.00022 -0.00020 -0.00004 0.00006 -0.00032 0.00023 -0.00011 0.00020 0.00219 0.00245 0.00225 0.00004 -0.00014 -0.00012 0.00001 -0.00016 -0.00014 0.00001 -0.00017 -0.00015 -0.00004 -0.00028 -0.00039 0.00002 -0.00022 -0.00033 -0.00032 -0.00056 -0.00067 0.00016 0.00023 0.00035 0.00016 0.00022 0.00035 0.00049 0.00055 0.00068 -0.00004 -0.00015 0.00027 -0.00007 -0.00019 0.00023 0.00041 0.00029 0.00071 0.00016 0.00011 -0.00022 0.00026 0.00021 -0.00011 -0.00019 -0.00024 -0.00056 0.00003 -0.00017 -0.00030 -0.00005 -0.00026 -0.00039 0.00029 0.00008 -0.00005 0.00020 -0.00041 0.00005 0.00025 -0.00037 0.00009 0.00007 -0.00055 -0.00009 -0.00016 -0.00005 0.00025 -0.00012 -0.00001 0.00029 -0.00035 -0.00024 0.00006 -0.00022 -0.00036 0.00001 -0.00022 -0.00036 0.00001 -0.00011 -0.00025 0.00012 0.00018 -0.00012 0.00026 0.00015 -0.00015 0.00023 0.00012 -0.00018 0.00020 -0.00019 -0.00056 -0.00045 -0.00012 -0.00048 -0.00038 -0.00025 -0.00062 -0.00051 0.00187 0.00187 0.00126 0.00161 0.00161 0.00100 0.00130 0.00131 0.00069 0.00168 0.00199 0.00207 0.00175 0.00205 0.00214 0.00150 0.00181 0.00189 -0.00230 -0.00250 -0.00281 -0.00219 -0.00240 -0.00270 -0.00156 -0.00177 -0.00207 2.80736 1.87522 2.97659 3.00515 3.00836 2.07440 3.00905 3.00577 2.07443 3.01202 2.97291 2.07874 3.00883 2.96922 2.07764 2.97177 2.07877 2.96442 2.07842 2.89992 2.08804 2.90451 2.09044 2.94376 2.08474 2.09221 2.09240 1.88456 1.57663 1.57730 2.22786 1.50390 2.18151 2.18406 1.57674 1.57501 2.22668 1.50171 2.18424 2.18574 1.56625 1.56356 2.15729 1.92024 2.04845 2.09618 1.56344 1.56371 2.16902 1.92803 2.04499 2.08690 1.56355 1.56551 2.16852 1.92067 2.04541 2.09125 1.56743 1.56904 2.17163 1.91537 2.04214 2.09159 1.52649 2.03931 1.92479 2.07701 1.93486 1.92834 1.52658 2.07386 1.91859 2.03925 1.92288 1.94460 1.91621 1.95576 1.78796 1.93378 1.92981 1.93572 1.94735 1.94101 1.90139 1.89285 1.92267 1.85650 0.98049 -1.17620 3.03128 -0.00515 -1.50689 2.38542 1.49879 -0.00295 -2.39382 -2.39246 2.38899 -0.00189 0.00514 1.92543 -2.14672 -1.57178 0.34851 2.55954 2.42349 -1.93940 0.27163 0.00294 -1.92516 2.15320 1.57915 -0.34896 -2.55378 -2.41818 1.93690 -0.26792 0.00514 -1.91559 2.15582 1.57974 -0.34099 -2.55276 -2.41379 1.94867 -0.26311 0.00295 1.91832 -2.14805 -1.57351 0.34186 2.55868 2.42122 -1.94659 0.27023 -0.00509 1.55743 -2.25613 -1.56652 -0.00400 2.46562 2.23553 -2.48514 -0.01552 -0.35284 -2.47227 1.59009 1.21048 -0.90896 -3.12978 -2.61234 1.55141 -0.66941 -0.00292 -1.57064 2.25306 1.55756 -0.01016 -2.46965 -2.25431 2.46115 0.00166 0.35244 2.43790 -1.58066 -1.20785 0.87761 -3.14096 2.62231 -1.57542 0.68920 0.34543 2.43005 -1.58414 -1.21572 0.86890 3.13789 2.61807 -1.58050 0.68849 -0.34582 -2.46167 1.57955 1.22077 -0.89508 -3.13704 -2.62517 1.54217 -0.69979 -1.19303 0.97647 3.12998 -2.98957 -0.82006 1.33344 1.02605 -3.08763 -0.93413 -0.82165 1.29432 -2.94815 0.97293 3.08889 -1.15358 -3.07880 -0.96283 1.07788 2.04770 -0.09603 -2.12132 -0.09909 -2.24282 2.01508 -2.24918 1.89028 -0.13501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000021 0.005035 0.000845 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.986038e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 10 23 3 4 5 12 6 7 13 6 8 14 7 8 15 9 16 9 17 10 18 11 19 11 20 21 22 1.4862 0.9923 1.575 1.5902 1.5919 1.0977 1.5923 1.5906 1.0977 1.5939 1.5732 1.1 1.5922 1.5713 1.0994 1.5725 1.1 1.5687 1.0998 1.5343 1.1049 1.537 1.1062 1.5577 1.1032 1.1071 1.1072 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 3 3 3 4 4 5 2 2 2 6 6 7 2 2 2 6 6 8 2 2 2 7 7 8 3 3 3 4 4 9 3 3 3 5 5 9 4 4 4 5 5 10 6 6 6 7 7 11 1 1 1 8 8 11 9 9 9 10 10 21 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 23 4 5 12 5 12 12 6 7 13 7 13 13 6 8 14 8 14 14 7 8 15 8 15 15 4 9 16 9 16 16 5 9 17 9 17 17 5 10 18 10 18 18 7 11 19 11 19 19 8 11 20 11 20 20 10 21 22 21 22 22 107.9638 90.3343 90.376 127.664 86.1685 124.981 125.126 90.3465 90.2439 127.5967 86.0321 125.1393 125.2227 89.7387 89.5808 123.5959 110.0356 117.355 120.1127 89.5789 89.5917 124.2682 110.4719 117.1626 119.5801 89.579 89.7101 124.2364 110.0399 117.187 119.8336 89.8007 89.9076 124.4122 109.7454 116.9979 119.8533 87.4578 116.8601 110.2955 118.9715 110.868 110.4861 87.4631 118.8025 109.9415 116.8615 110.1769 111.4059 109.7911 112.047 102.4074 110.8139 110.5823 110.9203 111.5773 111.208 108.9601 108.4393 110.1673 106.3582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 7 7 7 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 8 8 8 14 14 14 2 2 2 6 6 6 14 14 14 2 2 2 8 8 8 15 15 15 2 2 2 7 7 7 15 15 15 3 3 3 4 4 4 16 16 16 3 3 3 5 5 5 17 17 17 4 4 4 5 5 5 18 18 18 6 6 6 7 7 7 19 19 19 1 1 1 8 8 8 20 20 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 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-149.68 88.9205 -38.3493 -0.1581 -89.9883 129.0762 89.2488 -0.5814 -141.5169 -129.1425 141.0272 0.0918 20.206 139.7022 -90.5661 -69.1921 50.3041 -179.9642 150.2535 -90.2502 39.4815 19.7816 139.2387 -90.7794 -69.6645 49.7926 179.7745 149.9973 -90.5457 39.4362 -19.8032 -141.0116 90.5273 69.9519 -51.2566 -179.7176 -150.3963 88.3952 -40.0659 -68.4628 55.8407 179.2624 -171.3816 -47.0782 76.3435 58.7138 -176.9828 -53.561 -47.1732 74.0452 -169.0351 55.6445 176.8629 -66.2174 -176.4882 -55.2699 61.6498 117.4562 -5.3586 -121.3816 -5.552 -128.3668 115.6102 -128.779 108.4062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,9,10,6,7,8,3,4,5,2,1/E:(4,5)(8,9)/rA:23OCCCCCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s2;s3s4;s3s5;s4s5;s6s7;s1s8;s9s10;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.449936 0.000000 4.870169 1.541988 0.000000 3.181391 1.576472 2.214991 0.000000 3.851315 1.576517 2.215979 2.172270 0.000000 3.758378 2.215952 1.576560 1.571293 2.683383 0.000000 4.339140 2.215657 1.576289 2.680885 1.572519 2.174203 0.000000 2.423964 2.193780 2.987639 1.561588 1.560079 2.576776 2.574637 0.000000 3.559495 2.990856 2.194857 2.576830 2.579757 1.563173 1.563886 2.672247 0.000000 1.436626 3.533516 3.849899 2.636972 2.615519 3.057581 3.037128 1.526244 2.527998 0.000000 2.438594 3.856220 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13229 0.85951 0.94317 0.89301 1.14101 1.32217 1.00086 0.41955 0.52251 0.20367 1.17437 0.81400 0.73411 0.55702 0.86767 0.89783 0.83488 0.11635 0.19210 0.06841 1.17437 0.81400 0.73385 0.55358 0.90539 0.85240 0.84382 0.19238 0.10475 0.08431 1.17434 0.81407 0.72421 0.58464 0.84973 0.87140 0.88834 0.11251 0.14740 0.15118 1.17434 0.81407 0.72576 0.58137 0.85097 0.84534 0.91040 0.07103 0.06029 0.24639 1.17435 0.81407 0.72602 0.57750 0.84094 0.84930 0.91626 0.08584 0.04012 0.26158 1.17435 0.81407 0.72661 0.58010 0.85580 0.86876 0.88037 0.11364 0.11821 0.14779 1.17434 0.81403 0.72526 0.59818 0.86491 0.90695 0.84609 0.04918 0.18915 0.05999 1.17434 0.81408 0.72407 0.58609 0.86580 0.89835 0.84732 0.05739 0.12241 0.07169 1.17442 0.81406 0.74425 0.54404 0.80914 0.87783 0.86866 0.08384 0.03344 0.15419 1.17425 0.81416 0.72446 0.62525 0.89179 0.87933 0.91332 0.11557 0.14569 0.22278 0.52895 0.19455 0.52906 0.19438 0.52837 0.19429 0.52785 0.20019 0.52839 0.19952 0.52815 0.20184 0.51406 0.23460 0.51636 0.25891 0.51778 0.25098 0.50971 0.26914 0.51458 0.27137 0.49614 0.17396 -1.9934 0.5752 -0.6077 2.1619 -74.1755 -63.5686 -60.8225 2.1368 -2.1033 0.7110 -7.9867 2.6203 5.3664 2.1368 -2.1033 0.7110 -44.5125 5.9568 -11.3709 -4.1212 10.0504 -9.1753 6.1929 0.1027 -3.8640 2.4987 -1038.5124 -456.9129 -304.3141 27.0294 -31.2671 2.9833 5.2782 -25.4074 5.5857 -232.6366 -183.7190 -125.8140 7.8267 -8.8117 -6.1487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,9,10,6,7,8,3,4,5,2,1/E:(4,5)(8,9)/rA:23OCCCCCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s2;s3s4;s3s5;s4s5;s6s7;s1s8;s9s10;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.494198 0.000000 4.924780 1.574987 0.000000 3.168222 1.590243 2.244701 0.000000 3.934276 1.591882 2.246682 2.173625 0.000000 3.754947 2.246403 1.592296 1.593918 2.692350 0.000000 4.428147 2.243206 1.590616 2.695631 1.592212 2.171392 0.000000 2.471237 2.228749 3.032982 1.573230 1.571268 2.594968 2.598848 0.000000 3.597625 3.027690 2.232195 2.594405 2.585233 1.572457 1.568657 2.671761 0.000000 1.486184 3.591573 3.925353 2.647708 2.675531 3.083138 3.116661 1.534311 2.559280 0.000000 2.524516 3.911645 3.593177 3.102787 3.065919 2.676562 2.646122 2.545402 1.537029 1.557710 0.000000 5.308191 1.097669 2.407940 2.394833 2.397862 3.225391 3.221272 3.029406 4.119902 4.509247 4.982341 0.000000 5.973739 2.407284 1.097684 3.221493 3.225824 2.398397 2.397706 4.124587 3.038139 4.998164 4.517068 2.915392 0.000000 3.308492 2.382149 3.125138 1.099977 3.189473 2.315554 3.783894 2.328393 3.519026 3.266921 3.875854 2.838959 3.953207 0.000000 4.602908 2.390314 3.132599 3.189419 1.099391 3.780682 2.311284 2.320131 3.502540 3.300069 3.811586 2.852777 3.966525 4.123666 0.000000 4.180657 3.133697 2.390853 2.313584 3.781516 1.099981 3.187450 3.513509 2.324553 3.830720 3.306033 3.967557 2.852885 2.601982 4.872975 0.000000 5.283010 3.128305 2.390999 3.783831 2.309663 3.189277 1.099796 3.515753 2.321159 3.878939 3.258251 3.959943 2.855673 4.874941 2.593364 4.124504 0.000000 2.720364 2.729213 3.893658 2.214003 2.219598 3.561275 3.567942 1.104924 3.776646 2.182110 3.510646 3.192077 4.946365 2.593166 2.596953 4.404194 4.410497 0.000000 4.463523 3.885938 2.726144 3.559143 3.553397 2.209711 2.209392 3.777948 1.106201 3.529215 2.197098 4.939906 3.195227 4.408006 4.396330 2.587269 2.590434 4.882817 0.000000 2.032327 4.290017 4.722388 3.587151 3.079871 4.092833 3.666672 2.182036 3.359241 1.103202 2.206975 5.128318 5.789657 4.215440 3.357786 4.901414 4.208567 2.489750 4.261225 0.000000 2.489914 4.698247 4.293404 3.629784 4.069882 3.073410 3.593191 3.323775 2.195303 2.177875 1.107121 5.761170 5.143501 4.177065 4.878349 3.356470 4.224164 4.212848 2.529097 2.854255 0.000000 3.271924 4.602523 4.213707 4.050120 3.479885 3.588058 2.943116 3.255646 2.166650 2.200394 1.107250 5.657540 5.066601 4.902541 3.976655 4.265268 3.191704 4.144875 2.534836 2.337431 1.772632 0.000000 0.992302 4.272906 4.634670 2.764958 4.064100 3.298304 4.450174 2.607169 3.499289 2.025606 2.753859 5.064441 5.622426 2.681681 4.894402 3.519001 5.413908 2.944663 4.318068 2.861983 2.559528 3.708111 0.000000 2.1913542 1.1876518 1.0528436 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= 134 134 134 134 134 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 4025 LenP2D= 14969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.53D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 134 134 134 134 134 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.541895235875 -462.587233080954 -0.045337845079 -462.730781965828 -0.143548884874 -462.731198419711 -0.000416453884 -462.733579770670 -0.002381350958 -462.733614755909 -0.000034985239 -462.733623224748 -0.000008468839 -462.733481461636 0.000141763112 -462.733482286246 -0.000000824610 -462.733482244704 0.000000041542 -462.733482352009 -0.000000107305 -462.733482352967 -0.000000000959 -462.733482353192 -0.000000000225 -462.733482353201 -0.000000000009 -462.733482353204 -0.000000000003 -462.733482353 15 4.610573743561e+02 -2.379671563387e+03 8.049374284753e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.84271666e-01 2.26317893e-01 -2.39089669e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.029800114 -0.012844591 -0.003622231 0.001534108 -0.001944940 0.000792789 -0.000307441 0.001955699 -0.000764642 0.001002235 -0.002505976 0.007175634 0.002766116 -0.006729767 -0.006304950 -0.003581618 0.007963159 0.007161760 0.000993412 0.003676112 -0.009920092 0.005874989 0.005088710 0.009405295 0.003740714 0.003016754 0.000920652 0.001127782 -0.001190689 0.010305867 0.003459435 0.012481385 0.005452281 -0.011083543 -0.016357627 0.000417800 -0.017177369 0.007955000 -0.005833132 0.003511151 -0.007908432 -0.010953660 -0.001819568 -0.002586332 0.013232273 0.001566743 0.002937081 -0.013893223 -0.004409491 0.007719003 0.010905854 -0.001778112 0.000821909 -0.000345699 -0.003285632 -0.001335519 -0.000683315 -0.006763792 0.000935373 -0.003510201 0.000469592 -0.001863632 0.000330005 -0.000662001 0.000980217 0.000330709 -0.004977824 -0.000262898 -0.010599774 0.029800114 0.007354340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -462.740941497946 -462.741089314744 -0.000147816797 -462.741079212651 0.000010102092 -462.741093659356 -0.000014446705 -462.740953011704 0.000140647653 -462.740953633956 -0.000000622252 -462.740953607242 0.000000026714 -462.740953676713 -0.000000069471 -462.740953677107 -0.000000000394 -462.740953677238 -0.000000000131 -462.740953677254 -0.000000000016 -462.740953677234 0.000000000021 -462.740953677 12 4.604532626623e+02 -2.364624155185e+03 7.977724168395e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -18.746334 -9.939579 -9.903488 -9.902564 -9.902080 -9.901488 -9.900891 -9.900336 -9.899662 -9.899179 -9.887821 -0.912201 -0.845244 -0.708973 -0.699755 -0.644912 -0.597302 -0.584142 -0.510544 -0.507562 -0.492094 -0.476984 -0.440503 -0.415099 -0.407469 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 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 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 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 H 1S|2S|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 1.13239 0.85942 0.94875 0.91256 1.12430 1.31456 0.98757 0.42625 0.52709 0.21572 1.17445 0.81401 0.73309 0.57623 0.85437 0.88266 0.82690 0.11064 0.19150 0.07263 1.17445 0.81402 0.73315 0.57129 0.89081 0.83700 0.83701 0.17801 0.11234 0.09049 1.17440 0.81407 0.72293 0.59971 0.84122 0.86074 0.87873 0.11332 0.15366 0.14666 1.17441 0.81407 0.72497 0.59729 0.83885 0.83834 0.90141 0.07059 0.06540 0.24362 1.17441 0.81407 0.72496 0.59390 0.83074 0.84139 0.90581 0.08919 0.04418 0.25700 1.17441 0.81407 0.72580 0.59205 0.84672 0.86085 0.87151 0.11189 0.12394 0.14485 1.17436 0.81404 0.72544 0.59919 0.85871 0.90624 0.84262 0.03960 0.17778 0.07249 1.17437 0.81409 0.72416 0.59180 0.85867 0.89651 0.84485 0.06360 0.11782 0.07288 1.17447 0.81405 0.74254 0.56554 0.81323 0.86882 0.84965 0.09071 0.04360 0.14716 1.17428 0.81419 0.72355 0.63779 0.88497 0.87006 0.91512 0.11876 0.13750 0.21785 0.51675 0.22672 0.51681 0.22716 0.51974 0.21726 0.51967 0.22321 0.51978 0.22270 0.51961 0.22467 0.51470 0.23920 0.51611 0.26225 0.52101 0.24935 0.50916 0.26533 0.51349 0.27352 0.49070 0.17823 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 O C C C C C C C C C C H H H H H H H H H H H H -0.448613 -0.236491 -0.238584 -0.305448 -0.268943 -0.275650 -0.266096 -0.210469 -0.158738 -0.109772 -0.494077 0.256529 0.256033 0.263009 0.257119 0.257520 0.255718 0.246102 0.221633 0.229637 0.225511 0.212993 0.331075 0.00000 -8.16665228e-01 2.55348257e-01 -1.43970734e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0758 0.6490 -0.3659 2.2054 -75.0241 -63.7865 -60.8063 2.3791 -1.1707 0.6130 -8.4851 2.7525 5.7327 2.3791 -1.1707 0.6130 -46.8750 6.0363 -10.5085 -4.7460 11.4092 -5.4544 6.4236 0.1135 -3.3093 2.0560 -1070.4319 -467.5617 -309.3622 31.8082 -14.3183 6.0956 2.3915 -23.3202 4.0361 -238.2273 -189.1289 -128.3406 4.0080 -7.2715 -6.4869 0 -462.7409537 3.769E-9 6.365E-5 -6.3084968,2.0464012,4.2620956,1.7687741,-0.870365,0.4557389 C01 [X(C10H12O1)] -0.8166652 0.2553483 -0.1439707 @ -0.000188803 0.000063341 0.000178224 0.000028312 -0.000070553 0.000005243 0.000030517 0.000104613 0.000000337 0.000001235 -0.000019846 0.000008841 0.000013923 -0.000033330 -0.000027678 -0.000027329 -0.000066496 0.000004855 -0.000029386 -0.000048247 0.000009332 -0.000048866 0.000068233 0.000028321 0.000046648 0.000023908 0.000007430 0.000325971 -0.000103174 -0.000168351 -0.000031684 0.000052907 0.000020604 -0.000016382 -0.000031732 -0.000004047 -0.000038874 -0.000024061 -0.000011219 0.000032031 -0.000017806 -0.000014597 0.000011606 -0.000009350 0.000032354 0.000018604 0.000007612 -0.000031756 -0.000004358 0.000014894 0.000027019 -0.000006506 -0.000012691 -0.000002024 -0.000037319 -0.000003728 -0.000019226 -0.000032192 0.000035376 0.000009461 -0.000024021 0.000026605 -0.000026103 -0.000028293 -0.000007142 0.000001915 0.000005165 0.000050666 -0.000028935 136.1064 AuxInfo=1/0/N:11,9,10,6,7,8,3,4,5,2,1/E:(4,5)(8,9)/rA:23OCCCCCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s2;s3s4;s3s5;s4s5;s6s7;s1s8;s9s10;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000288170 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,9,10,6,7,8,3,4,5,2,1/E:(4,5)(8,9)/rA:23OCCCCCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s2;s3s4;s3s5;s4s5;s6s7;s1s8;s9s10;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26792.inp" -scrdir="/scratch/" chk=000288170-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 000288170 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000461 0.000093 0.011411 0.001763 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.124352e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 643.6575098398 134 312 134 40 40 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 23 23 23 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 0 136.1064 AuxInfo=1/0/N:11,9,10,6,7,8,3,4,5,2,1/E:(4,5)(8,9)/rA:23OCCCCCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s2;s3s4;s3s5;s4s5;s6s7;s1s8;s9s10;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.494199 0.000000 4.924780 1.574986 0.000000 3.168222 1.590243 2.244701 0.000000 3.934276 1.591882 2.246682 2.173625 0.000000 3.754947 2.246403 1.592296 1.593918 2.692351 0.000000 4.428148 2.243206 1.590616 2.695630 1.592212 2.171393 0.000000 2.471238 2.228748 3.032981 1.573230 1.571267 2.594968 2.598848 0.000000 3.597626 3.027690 2.232195 2.594405 2.585234 1.572458 1.568657 2.671761 0.000000 1.486185 3.591574 3.925353 2.647708 2.675532 3.083138 3.116662 1.534311 2.559281 0.000000 2.524517 3.911645 3.593177 3.102786 3.065919 2.676561 2.646122 2.545402 1.537030 1.557709 0.000000 5.308192 1.097669 2.407940 2.394833 2.397862 3.225391 3.221272 3.029406 4.119903 4.509247 4.982341 0.000000 5.973740 2.407284 1.097684 3.221493 3.225825 2.398398 2.397705 4.124587 3.038139 4.998164 4.517069 2.915392 0.000000 3.308492 2.382150 3.125138 1.099978 3.189473 2.315554 3.783894 2.328394 3.519026 3.266921 3.875854 2.838960 3.953208 0.000000 4.602909 2.390314 3.132599 3.189418 1.099391 3.780682 2.311284 2.320131 3.502541 3.300069 3.811586 2.852778 3.966525 4.123666 0.000000 4.180658 3.133696 2.390853 2.313584 3.781516 1.099981 3.187450 3.513509 2.324553 3.830721 3.306033 3.967557 2.852885 2.601982 4.872975 0.000000 5.283011 3.128304 2.390999 3.783830 2.309664 3.189277 1.099795 3.515752 2.321159 3.878939 3.258251 3.959943 2.855672 4.874941 2.593364 4.124504 0.000000 2.720364 2.729212 3.893658 2.214002 2.219598 3.561275 3.567941 1.104924 3.776646 2.182110 3.510645 3.192077 4.946365 2.593166 2.596953 4.404194 4.410497 0.000000 4.463523 3.885938 2.726144 3.559142 3.553397 2.209711 2.209391 3.777947 1.106200 3.529215 2.197098 4.939906 3.195227 4.408006 4.396329 2.587269 2.590434 4.882817 0.000000 2.032328 4.290017 4.722388 3.587151 3.079870 4.092832 3.666672 2.182035 3.359242 1.103202 2.206975 5.128319 5.789657 4.215440 3.357785 4.901414 4.208568 2.489750 4.261224 0.000000 2.489914 4.698247 4.293404 3.629784 4.069881 3.073410 3.593191 3.323774 2.195303 2.177874 1.107121 5.761170 5.143500 4.177065 4.878349 3.356470 4.224163 4.212847 2.529097 2.854255 0.000000 3.271925 4.602523 4.213706 4.050119 3.479885 3.588058 2.943116 3.255646 2.166650 2.200394 1.107250 5.657540 5.066600 4.902541 3.976655 4.265268 3.191703 4.144875 2.534835 2.337431 1.772632 0.000000 0.992302 4.272906 4.634669 2.764958 4.064100 3.298303 4.450174 2.607170 3.499289 2.025606 2.753858 5.064442 5.622426 2.681681 4.894402 3.519001 5.413908 2.944663 4.318067 2.861983 2.559528 3.708111 0.000000 C10H12O 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 0 136.1064 AuxInfo=1/0/N:11,9,10,6,7,8,3,4,5,2,1/E:(4,5)(8,9)/rA:23OCCCCCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s2;s3s4;s3s5;s4s5;s6s7;s1s8;s9s10;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1913542 1.1876516 1.0528435 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= 4095 NPrTT= 20770 LenC2= 4025 LenP2D= 14969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.53D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 134 134 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.564023326488 -462.604113991856 -0.040090665368 -462.737484517688 -0.133370525833 -462.737877355221 -0.000392837532 -462.741162418736 -0.003285063515 -462.741206984347 -0.000044565611 -462.741217510093 -0.000010525746 -462.740958075839 0.000259434254 -462.740958693188 -0.000000617350 -462.740958663318 0.000000029870 -462.740958788225 -0.000000124907 -462.740958788925 -0.000000000700 -462.740958789145 -0.000000000220 -462.740958789155 -0.000000000010 -462.740958789152 0.000000000003 -462.740958789 15 4.604531840787e+02 -2.364624105299e+03 7.977724525915e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147436. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.22D-15 1.39D-09 XBig12= 9.13D+01 2.11D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 9.90D+00 6.01D-01. 69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 3.58D-02 2.21D-02. 69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 6.48D-06 2.08D-04. 42 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 1.00D-09 3.58D-06. 3 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 5.60D-14 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 321 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.197 -1.025 89.523 0.358 -0.774 87.341 159.351 0.870 148.021 -1.252 -2.694 155.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT897.800S 2018-04-14T19:38:50.000+02:00 -18.74634 -9.93959 -9.90349 -9.90257 -9.90208 -9.90149 -9.90089 -9.90033 -9.89966 -9.89918 -9.88782 -0.91220 -0.84524 -0.70897 -0.69976 -0.64491 -0.59730 -0.58414 -0.51054 -0.50756 -0.49210 -0.47698 -0.44051 -0.41510 -0.40747 -0.39456 -0.38750 -0.37199 -0.35973 -0.33152 -0.32348 -0.31694 -0.28310 -0.27433 -0.27156 -0.24790 -0.23044 -0.22733 -0.22379 -0.20264 0.02008 0.03662 0.06235 0.08484 0.10198 0.10597 0.11411 0.11871 0.12756 0.13596 0.14415 0.14945 0.15789 0.16313 0.16475 0.17286 0.18069 0.19143 0.20946 0.21857 0.22080 0.24729 0.25406 0.27782 0.27927 0.28137 0.29087 0.30083 0.30968 0.31354 0.31934 0.32381 0.33175 0.35764 0.37213 0.38506 0.39903 0.40823 0.42362 0.43387 0.44224 0.44717 0.46398 0.48108 0.49478 0.50843 0.51691 0.52344 0.52704 0.53838 0.55406 0.56383 0.57738 0.60651 0.62767 0.64684 0.69272 0.74198 0.80874 0.86554 0.93606 0.95478 0.98604 0.98868 1.02456 1.04442 1.05208 1.06162 1.06825 1.08723 1.09493 1.11649 1.16027 1.18564 1.19571 1.23746 1.24830 1.27094 1.31847 1.35682 1.49070 1.66007 1.73413 22.44747 22.57555 22.58303 22.60213 22.61209 22.62343 22.62765 22.66254 22.71870 22.72775 41.52528 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 O C C C C C C C C C C H H H H H H H H H H H H -0.448592 -0.236528 -0.238577 -0.305331 -0.268870 -0.275677 -0.266123 -0.210625 -0.158726 -0.109845 -0.494062 0.256543 0.256039 0.262983 0.257094 0.257530 0.255738 0.246128 0.221627 0.229674 0.225522 0.212997 0.331079 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.117513 0.020015 0.017462 -0.042348 -0.011776 -0.018146 -0.010385 0.035503 0.062901 0.119829 -0.055542 0.00000 8.27537717e-01 2.32944490e-01 1.17220789e-01 9.91970757e+01 -1.02535965e+00 8.95230667e+01 3.57938014e-01 -7.74291222e-01 8.73414833e+01 -25.3876 -8.7463 -0.0001 0.0003 0.0004 23.7923 51.8416 222.3125 287.6142 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 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