Gaussian 09 GINC-KIMIK2075 CBGUSER 000263301 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 279.20050319999984 0 1 AuxInfo=1/0/N:7,19,18,16,21,14,15,17,12,11,22,9,13,8,6,5,20,10,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:35FOO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s6;s2s3s8;s6;s5;s9;s8;s9;s11;s13s16;s12;s14s18;s1s13;s15;s20s21;s7;s7;s7;s11;s12;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9575.inp" -scrdir="/scratch/" chk=000263301.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 000263301 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 22 20 4 10 10 5 6 7 8 12 9 11 23 24 25 10 14 13 15 16 26 18 27 17 20 19 28 21 29 17 30 31 19 32 33 22 22 34 35 1.3345 1.4973 1.4031 1.1985 1.5275 1.5178 1.5188 1.4151 1.3841 1.4396 1.3797 1.1006 1.0989 1.0994 1.4833 1.3858 1.4251 1.433 1.4207 1.0974 1.4088 1.089 1.4281 1.4335 1.4065 1.0908 1.3725 1.0939 1.3712 1.09 1.0909 1.3954 1.0912 1.0898 1.372 1.4217 1.0905 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 5 5 6 4 4 8 4 4 9 4 4 4 23 23 24 5 5 10 6 6 13 2 2 3 6 6 16 5 5 18 9 9 17 8 8 19 9 9 21 11 11 17 13 13 16 12 12 19 14 14 18 1 1 13 15 15 22 20 20 21 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 5 6 7 6 7 7 8 12 12 9 11 11 23 24 25 24 25 25 10 14 14 13 15 15 3 8 8 16 26 26 18 27 27 17 20 20 19 28 28 21 29 29 17 30 30 16 31 31 19 32 32 18 33 33 13 22 22 22 34 34 21 35 35 111.7246 102.7074 106.5159 103.3839 113.0983 114.029 115.4013 109.2131 130.6515 120.1353 122.2525 118.1577 119.5886 110.7167 112.3697 111.0275 107.9306 106.5169 108.0402 109.0035 121.8505 129.1453 118.3491 123.493 118.1574 118.8579 107.3452 133.7966 121.5365 120.2975 118.1648 118.3328 121.6487 120.0152 120.3809 117.447 122.1713 117.8698 120.9464 121.1837 121.9613 118.673 119.3585 120.1627 118.7438 121.0933 119.9618 119.5377 120.5002 121.2832 119.0249 119.6918 120.5281 119.4659 120.0059 117.8779 118.1842 123.9379 120.8083 120.8048 118.3866 117.6791 122.338 119.9824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 2 2 6 6 7 7 2 2 5 5 7 7 2 2 2 5 5 5 6 6 6 4 4 12 12 4 4 8 8 4 4 11 11 4 4 9 9 5 5 14 14 5 5 10 10 6 6 15 15 6 6 13 13 6 6 26 26 5 5 27 27 9 9 20 20 9 9 17 17 8 8 28 28 9 9 29 29 11 11 30 30 12 12 32 32 1 1 13 13 15 15 34 34 2 2 2 2 2 4 4 4 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 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 4 4 4 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 5 6 7 3 8 8 12 8 12 8 12 9 11 9 11 9 11 23 24 25 23 24 25 23 24 25 10 14 10 14 18 27 18 27 13 15 13 15 16 26 16 26 2 3 2 3 19 28 19 28 17 20 17 20 21 29 21 29 17 30 17 30 19 32 19 32 16 31 16 31 1 22 1 22 18 33 18 33 22 34 22 34 13 31 13 31 14 33 14 33 21 35 21 35 20 35 20 35 -0.7675 -119.8671 118.0964 -179.6798 0.4981 0.7577 -179.3545 115.1506 -64.9616 -110.363 69.5248 -170.5308 9.868 77.3893 -102.212 -56.4466 123.9522 67.7034 -171.5273 -50.3973 178.4141 -60.8167 60.3134 -48.1759 72.5933 -166.2766 -0.5045 179.7691 179.5939 -0.1325 -179.7544 0.9049 0.1231 -179.2176 -177.9076 2.3654 1.6881 -178.0389 178.5029 -1.8991 -1.1092 178.4887 0.0153 -179.7688 179.7156 -0.0685 0.0018 179.9516 -179.6647 0.2851 -1.1145 179.1972 178.6272 -1.061 -179.429 1.5534 0.8435 -178.1741 -0.1034 -179.9814 -179.7096 0.4123 0.0117 -179.8456 179.3635 -0.4938 -0.0684 -179.8631 179.6048 -0.1899 -179.4941 0.5423 0.8236 -179.1401 0.1338 179.9789 -179.8159 0.0292 -0.0312 -179.8415 178.9799 -0.8304 0.6966 -179.5108 -179.4283 0.3643 -0.1434 -179.9877 179.713 -0.1312 -179.705 0.0335 0.2586 179.997 -0.5214 179.7337 179.2934 -0.4515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 11258 LenP2D= 36977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.13D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00666 0.00972 0.01330 0.01379 0.01448 0.01699 0.01728 0.01764 0.01846 0.01948 0.01991 0.02026 0.02037 0.02064 0.02074 0.02080 0.02112 0.02116 0.02141 0.02144 0.02162 0.02179 0.02187 0.02259 0.02281 0.04051 0.04546 0.05408 0.05852 0.06059 0.08064 0.11468 0.14060 0.15449 0.15761 0.15999 0.15999 0.16000 0.16000 0.16004 0.16012 0.16026 0.16056 0.16140 0.16200 0.16500 0.20000 0.21274 0.22044 0.22087 0.22242 0.22811 0.23677 0.24455 0.24919 0.24944 0.25092 0.25527 0.25677 0.29425 0.30728 0.31108 0.31659 0.33623 0.33735 0.33810 0.34102 0.34352 0.34563 0.34675 0.34721 0.34742 0.34753 0.34827 0.34846 0.35006 0.35395 0.36590 0.37953 0.38289 0.39017 0.39712 0.40639 0.41578 0.41601 0.42797 0.43708 0.44774 0.45470 0.46954 0.47387 0.47957 0.48540 0.49439 0.50142 0.50773 0.62494 1.03067 RFO step: Lambda=-6.39485809D-07. 1 2 3 0.00272406 0.00000345 0.00000000 0.00000217 0.00000113 0.00000113 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 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 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 2.66890 2.86777 2.69007 2.34939 2.91882 2.92981 2.92936 2.67223 2.66400 2.74653 2.65099 2.08352 2.07711 2.08439 2.80010 2.66177 2.75330 2.72163 2.69465 2.06272 2.67739 2.06334 2.70150 2.70196 2.66669 2.06893 2.63878 2.05947 2.62935 2.06881 2.06624 2.67999 2.07053 2.06924 2.61761 2.69653 2.06876 2.06545 1.94395 1.78500 1.86973 1.79190 1.99361 1.98747 2.00427 1.90457 2.29828 2.08030 2.15065 2.05659 2.07594 1.90084 1.97516 1.90516 1.89268 1.89568 1.89290 1.92098 2.14226 2.21985 2.05670 2.18264 2.04384 2.13080 1.86828 2.28410 2.13346 2.07092 2.07869 2.07088 2.12895 2.08313 2.11602 2.05982 2.10735 2.05800 2.09416 2.13102 2.13059 2.09689 2.05553 2.10088 2.07999 2.10231 2.08329 2.07909 2.12080 2.12113 2.07836 2.08367 2.09369 2.09883 2.09064 2.04464 2.06825 2.17030 2.11449 2.09085 2.07785 2.04732 2.10597 2.12990 -0.05802 -2.15988 2.00595 -3.10388 0.03977 0.05543 -3.09490 2.06892 -1.08140 -1.86411 1.26875 -2.99657 0.14549 1.32324 -1.81789 -1.01916 2.12290 1.07168 -3.10513 -0.99544 2.98699 -1.18982 0.91987 -0.95098 1.15539 -3.01811 -0.03526 3.12034 3.11380 -0.01379 -3.11792 0.04701 0.01423 -3.10403 -3.13127 0.00976 0.00986 -3.13230 3.12823 -0.03043 -0.01292 3.11160 -0.00205 -3.14134 3.12474 -0.01454 0.00210 3.13998 -3.12297 0.01491 -0.00052 -3.14135 3.14159 0.00076 3.13662 0.01564 -0.00553 -3.12651 0.00615 -3.13987 -3.11830 0.01887 -0.00375 -3.13891 3.11513 -0.02003 -0.00625 3.13928 3.13456 -0.00310 -3.14011 0.00246 0.00225 -3.13837 0.00868 -3.14080 -3.12912 0.00458 0.00726 -3.13220 3.12871 -0.01075 0.00361 3.14117 -3.13349 0.00406 -0.00797 3.14148 3.12717 -0.00657 3.14159 -0.00234 -0.00100 3.13826 -0.00386 3.14011 3.13561 -0.00361 -0.00007 -0.00023 0.00019 0.00016 0.00016 0.00014 -0.00014 0.00001 0.00001 -0.00016 0.00001 -0.00001 0.00003 -0.00001 -0.00014 0.00003 -0.00005 -0.00003 -0.00004 -0.00001 -0.00005 -0.00007 -0.00003 0.00001 -0.00008 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00004 0.00000 -0.00001 0.00004 -0.00002 0.00004 -0.00004 -0.00010 0.00010 0.00002 -0.00001 0.00003 -0.00001 -0.00007 0.00005 0.00002 -0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00006 -0.00002 0.00008 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00008 0.00006 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00007 0.00008 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00004 0.00002 0.00004 -0.00003 -0.00002 -0.00003 -0.00001 -0.00003 0.00003 -0.00002 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00024 -0.00052 0.00036 0.00019 0.00014 0.00030 -0.00023 -0.00002 -0.00003 -0.00027 -0.00003 -0.00010 0.00004 -0.00004 -0.00028 0.00000 -0.00012 -0.00006 -0.00013 0.00005 -0.00010 -0.00011 -0.00006 0.00008 -0.00008 -0.00007 -0.00005 -0.00003 0.00002 -0.00005 -0.00004 -0.00006 -0.00002 -0.00002 -0.00005 -0.00014 0.00000 -0.00002 0.00014 -0.00008 -0.00020 -0.00007 -0.00091 0.00033 0.00084 0.00009 -0.00025 0.00016 0.00029 -0.00035 0.00005 -0.00015 0.00007 -0.00001 0.00005 -0.00008 0.00011 -0.00003 -0.00011 0.00015 -0.00007 0.00011 -0.00004 -0.00007 -0.00007 0.00012 0.00005 0.00006 -0.00011 -0.00009 0.00007 0.00002 0.00010 0.00007 -0.00017 -0.00006 0.00018 -0.00012 -0.00001 0.00016 -0.00015 -0.00009 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0.00011 0.00015 -0.00015 -0.00027 0.00018 -0.00001 0.00036 0.00031 -0.00027 0.00003 0.00000 -0.00002 0.00007 0.00010 -0.00002 0.00002 -0.00008 0.00008 0.00002 0.00005 0.00007 -0.00006 0.00005 -0.00001 0.00002 0.00004 -0.00002 0.00003 0.00002 0.00004 0.00003 0.00002 0.00002 0.00001 0.00000 0.00002 0.00003 0.00008 0.00001 0.00001 0.00009 0.00000 0.00032 -0.00017 -0.00047 0.00051 -0.00014 -0.00004 0.00008 -0.00004 -0.00027 0.00029 -0.00002 -0.00016 0.00003 0.00021 -0.00019 -0.00012 0.00022 0.00003 -0.00002 0.00000 0.00008 -0.00012 0.00004 -0.00023 0.00001 0.00022 -0.00005 0.00008 -0.00002 0.00005 -0.00002 -0.00003 -0.00006 0.00002 0.00004 0.00006 0.00004 -0.00010 -0.00004 -0.00006 0.00009 0.00003 0.00002 -0.00005 0.00001 0.00002 -0.00003 0.00000 0.00006 -0.00006 -0.00004 0.00001 0.00003 0.00001 0.00005 -0.00006 -0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00005 0.00127 0.00166 0.00176 -0.00068 -0.00094 -0.00113 -0.00117 -0.00097 -0.00100 -0.00113 -0.00117 -0.00075 -0.00055 -0.00069 -0.00050 -0.00082 -0.00063 -0.00146 -0.00179 -0.00134 -0.00136 -0.00169 -0.00124 -0.00168 -0.00201 -0.00156 0.00064 0.00035 0.00067 0.00037 -0.00032 -0.00040 -0.00036 -0.00043 0.00076 0.00072 0.00056 0.00052 -0.00070 -0.00035 -0.00051 -0.00016 0.00018 -0.00012 0.00049 0.00020 -0.00011 -0.00002 -0.00045 -0.00037 -0.00033 -0.00025 -0.00029 -0.00021 0.00013 0.00040 0.00009 0.00035 0.00020 0.00026 -0.00015 -0.00008 0.00009 0.00006 0.00017 0.00014 0.00003 -0.00006 -0.00006 -0.00014 0.00007 0.00017 0.00015 0.00025 -0.00017 -0.00002 -0.00026 -0.00011 0.00008 0.00006 -0.00017 -0.00020 0.00005 0.00014 -0.00002 0.00007 0.00018 0.00003 0.00021 0.00005 0.00010 0.00002 0.00000 -0.00008 -0.00013 -0.00005 -0.00011 -0.00002 -0.00039 -0.00079 0.00053 0.00018 0.00050 0.00061 -0.00050 0.00001 -0.00003 -0.00029 0.00004 0.00001 0.00001 -0.00002 -0.00037 0.00008 -0.00011 -0.00001 -0.00006 -0.00001 -0.00004 -0.00011 -0.00004 0.00012 -0.00010 -0.00004 -0.00004 0.00001 0.00005 -0.00003 -0.00002 -0.00006 -0.00001 0.00000 -0.00002 -0.00005 0.00000 -0.00001 0.00023 -0.00008 0.00013 -0.00023 -0.00138 0.00084 0.00070 0.00005 -0.00017 0.00012 0.00003 -0.00006 0.00003 -0.00030 0.00010 0.00020 -0.00014 -0.00021 0.00034 -0.00001 -0.00013 0.00015 0.00001 -0.00001 0.00000 -0.00029 -0.00006 0.00035 0.00000 0.00014 -0.00013 -0.00004 0.00005 -0.00001 0.00004 0.00009 -0.00013 0.00000 0.00022 -0.00022 -0.00005 0.00010 -0.00006 -0.00005 0.00002 0.00003 -0.00004 -0.00005 0.00009 -0.00004 0.00013 -0.00009 0.00010 -0.00010 0.00001 0.00009 0.00006 -0.00014 0.00005 -0.00005 0.00000 0.00005 0.00007 -0.00012 0.00200 0.00354 0.00280 -0.00163 -0.00135 -0.00191 -0.00175 -0.00243 -0.00227 -0.00193 -0.00176 0.00023 0.00104 0.00096 0.00178 0.00040 0.00122 -0.00256 -0.00288 -0.00225 -0.00245 -0.00277 -0.00214 -0.00290 -0.00323 -0.00259 0.00123 0.00073 0.00109 0.00059 -0.00064 -0.00078 -0.00046 -0.00060 0.00126 0.00125 0.00043 0.00042 -0.00141 -0.00114 -0.00063 -0.00036 0.00006 0.00038 0.00059 0.00091 -0.00026 -0.00004 -0.00085 -0.00063 -0.00006 -0.00004 -0.00005 -0.00003 -0.00001 0.00021 -0.00002 0.00020 0.00044 0.00070 0.00017 0.00043 0.00003 -0.00005 0.00017 0.00009 -0.00013 -0.00005 -0.00015 -0.00006 -0.00009 0.00004 -0.00007 0.00006 -0.00018 0.00001 -0.00040 -0.00021 0.00007 0.00001 -0.00015 -0.00021 -0.00005 -0.00014 -0.00031 -0.00040 0.00029 0.00010 0.00037 0.00018 0.00014 0.00001 0.00001 -0.00012 -0.00006 0.00007 0.00000 0.00013 2.66851 2.86698 2.69060 2.34957 2.91932 2.93042 2.92886 2.67224 2.66397 2.74624 2.65103 2.08353 2.07713 2.08437 2.79973 2.66184 2.75320 2.72162 2.69459 2.06270 2.67735 2.06323 2.70146 2.70208 2.66659 2.06889 2.63874 2.05948 2.62939 2.06878 2.06622 2.67994 2.07052 2.06924 2.61760 2.69647 2.06876 2.06544 1.94418 1.78492 1.86986 1.79166 1.99223 1.98832 2.00497 1.90463 2.29811 2.08042 2.15067 2.05654 2.07597 1.90053 1.97526 1.90536 1.89254 1.89547 1.89323 1.92097 2.14212 2.22000 2.05671 2.18263 2.04384 2.13052 1.86822 2.28445 2.13346 2.07105 2.07855 2.07084 2.12900 2.08312 2.11607 2.05990 2.10721 2.05800 2.09438 2.13080 2.13054 2.09699 2.05547 2.10083 2.08001 2.10234 2.08325 2.07904 2.12089 2.12109 2.07850 2.08358 2.09379 2.09872 2.09065 2.04473 2.06830 2.17015 2.11454 2.09080 2.07785 2.04737 2.10604 2.12977 -0.05603 -2.15634 2.00874 -3.10552 0.03842 0.05351 -3.09664 2.06648 -1.08367 -1.86604 1.26699 -2.99634 0.14653 1.32421 -1.81611 -1.01876 2.12411 1.06912 -3.10801 -0.99769 2.98455 -1.19259 0.91773 -0.95388 1.15216 -3.02070 -0.03403 3.12107 3.11489 -0.01320 -3.11856 0.04623 0.01377 -3.10462 -3.13001 0.01101 0.01029 -3.13187 3.12682 -0.03158 -0.01355 3.11124 -0.00200 -3.14096 3.12533 -0.01363 0.00184 3.13994 -3.12382 0.01428 -0.00058 -3.14139 3.14154 0.00073 3.13662 0.01586 -0.00554 -3.12630 0.00659 -3.13917 -3.11813 0.01930 -0.00372 -3.13896 3.11530 -0.01994 -0.00638 3.13924 3.13441 -0.00316 -3.14020 0.00250 0.00217 -3.13831 0.00850 -3.14079 -3.12953 0.00437 0.00733 -3.13219 3.12856 -0.01096 0.00357 3.14103 -3.13380 0.00366 -0.00767 3.14158 3.12755 -0.00638 -3.14146 -0.00233 -0.00099 3.13814 -0.00392 3.14017 3.13561 -0.00348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000042 0.009797 0.002725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.636747e-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 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 22 20 4 10 10 5 6 7 8 12 9 11 23 24 25 10 14 13 15 16 26 18 27 17 20 19 28 21 29 17 30 31 19 32 33 22 22 34 35 1.4123 1.5176 1.4235 1.2432 1.5446 1.5504 1.5502 1.4141 1.4097 1.4534 1.4028 1.1026 1.0992 1.103 1.4817 1.4085 1.457 1.4402 1.4259 1.0915 1.4168 1.0919 1.4296 1.4298 1.4112 1.0948 1.3964 1.0898 1.3914 1.0948 1.0934 1.4182 1.0957 1.095 1.3852 1.4269 1.0947 1.093 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 4 2 2 2 5 5 6 4 4 8 4 4 9 4 4 4 23 23 24 5 5 10 6 6 13 2 2 3 6 6 16 5 5 18 9 9 17 8 8 19 9 9 21 11 11 17 13 13 16 12 12 19 14 14 18 1 1 13 15 15 22 20 20 21 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 5 6 7 6 7 7 8 12 12 9 11 11 23 24 25 24 25 25 10 14 14 13 15 15 3 8 8 16 26 26 18 27 27 17 20 20 19 28 28 21 29 29 17 30 30 16 31 31 19 32 32 18 33 33 13 22 22 22 34 34 21 35 35 111.38 102.2728 107.1277 102.6682 114.2255 113.8739 114.8361 109.124 131.6817 119.1925 123.223 117.8342 118.9428 108.9101 113.1683 109.1574 108.4425 108.6144 108.4549 110.0641 122.7422 127.1882 117.8404 125.0562 117.1035 122.0861 107.0445 130.8693 122.2383 118.6547 119.0999 118.6524 121.9798 119.3544 121.2393 118.0187 120.742 117.9148 119.9866 122.0982 122.0737 120.1431 117.7731 120.3715 119.1747 120.4533 119.3637 119.1231 121.5128 121.532 119.0815 119.3854 119.9594 120.254 119.7851 117.1493 118.5018 124.3489 121.1512 119.7969 119.0518 117.3028 120.6629 122.0341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 4 4 2 2 6 6 7 7 2 2 5 5 7 7 2 2 2 5 5 5 6 6 6 4 4 12 12 4 4 8 8 4 4 11 11 4 4 9 9 5 5 14 14 5 5 10 10 6 6 15 15 6 6 13 13 6 6 26 26 5 5 27 27 9 9 20 20 9 9 17 17 8 8 28 28 9 9 29 29 11 11 30 30 12 12 32 32 1 1 13 13 15 15 34 2 2 2 2 2 4 4 4 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 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 4 4 4 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 5 6 7 3 8 8 12 8 12 8 12 9 11 9 11 9 11 23 24 25 23 24 25 23 24 25 10 14 10 14 18 27 18 27 13 15 13 15 16 26 16 26 2 3 2 3 19 28 19 28 17 20 17 20 21 29 21 29 17 30 17 30 19 32 19 32 16 31 16 31 1 22 1 22 18 33 18 33 22 34 22 34 13 31 13 31 14 33 14 33 21 35 21 35 20 35 20 -3.3243 -123.7521 114.9323 -177.8393 2.2787 3.1756 -177.3245 118.5402 -61.9599 -106.8058 72.6941 -171.6907 8.3358 75.8162 -104.1573 -58.3936 121.633 61.4029 -177.9108 -57.0346 171.1422 -68.1716 52.7046 -54.4873 66.199 -172.9248 -2.0205 178.7823 178.4073 -0.7899 -178.6435 2.6936 0.8153 -177.8476 -179.4083 0.5594 0.5649 -179.4674 179.2346 -1.7438 -0.7401 178.2816 -0.1177 -179.9855 179.0347 -0.8331 0.1205 179.9079 -178.933 0.8544 -0.0298 -179.9858 179.9999 0.0438 179.7153 0.8962 -0.3167 -179.1358 0.3521 -179.9016 -178.6653 1.081 -0.2148 -179.8462 178.484 -1.1474 -0.358 179.8677 179.5968 -0.1774 -179.915 0.141 0.1287 -179.8153 0.4972 -179.9547 -179.2854 0.2627 0.4159 -179.4616 179.2617 -0.6158 0.2071 179.9758 -179.5359 0.2328 -0.4564 179.9934 179.1739 -0.3763 -180.0003 -0.1341 -0.057 179.8092 -0.2209 179.9148 179.6575 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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|-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 0 279.20050319999984 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4.859659 2.696102 1.409726 3.380993 3.449403 2.435483 3.640798 3.699774 4.461543 0.000000 2.425269 4.937987 6.991432 3.947614 4.690551 2.492598 4.622976 5.801367 1.456986 5.950021 2.813396 4.883925 0.000000 9.111730 3.705408 3.151915 3.766049 2.477540 4.816499 4.703359 1.408546 5.741728 2.588943 5.306597 2.863915 6.889856 0.000000 4.197181 4.589163 6.692909 3.132342 3.572802 2.567341 3.283775 4.961658 1.440227 5.478807 3.814488 3.391012 2.471662 5.963335 0.000000 4.196459 4.081133 5.750036 3.870197 4.779944 2.476989 4.912776 5.375793 2.867656 5.025992 1.425949 5.509387 2.435231 6.522238 4.304519 0.000000 2.805173 5.025512 6.884971 4.425555 5.258186 2.877820 5.302009 6.117909 2.515331 6.016433 2.444502 5.690570 1.429572 7.222387 3.797405 1.391390 0.000000 8.037481 4.735741 5.223606 3.931285 2.431069 4.676625 4.691013 2.778865 4.977686 4.248668 5.601129 1.416814 6.120397 2.449784 4.710764 6.622283 6.851698 0.000000 9.062330 4.717176 4.539533 4.355410 2.834594 5.273209 5.210776 2.415872 5.885843 3.831689 5.965752 2.473919 7.019768 1.411151 5.847269 7.073659 7.542204 1.418192 0.000000 1.412319 6.253919 8.337145 5.116846 5.724877 3.790887 5.588794 6.947468 2.474755 7.247004 4.243042 5.634837 1.429817 7.948929 2.784894 3.747275 2.485509 6.813868 7.881208 0.000000 3.695886 5.977135 8.078660 4.528624 4.872751 3.838024 4.569507 6.273027 2.481929 6.862086 4.940081 4.445402 2.847801 7.174049 1.396382 5.126860 4.276877 5.621009 6.883090 2.401700 0.000000 2.404253 6.727085 8.846641 5.396284 5.848335 4.351399 5.618135 7.191393 2.899323 7.675310 5.141495 5.504473 2.489596 8.115749 2.459172 4.924026 3.779424 6.646140 7.866506 1.385182 1.426940 0.000000 6.845406 2.611629 4.730221 2.174024 3.522526 2.812367 1.102551 4.247578 3.481266 3.841164 3.609411 4.471847 4.646535 5.584612 3.711985 4.738858 5.174341 5.743889 6.215636 5.641391 4.914547 5.798426 0.000000 6.572272 3.400713 5.409134 2.225272 2.958865 2.964813 1.099161 4.065516 3.111677 4.297196 4.232315 3.373668 4.489121 5.200260 2.667903 5.314225 5.426104 4.656709 5.432729 5.208943 3.803144 4.988308 1.786207 0.000000 7.974167 2.576563 4.108168 2.177570 2.781142 3.541966 1.103011 3.282631 4.302151 3.197434 4.499747 3.660276 5.687415 4.407918 4.233137 5.825670 6.326231 4.677013 4.993462 6.657272 5.494268 6.627788 1.791262 1.786721 0.000000 6.120508 2.178889 3.632217 2.682410 3.629661 2.151282 3.845695 3.792262 3.447541 3.046689 1.091544 4.783163 3.904643 5.021649 4.708963 2.176865 3.423033 5.796266 5.906591 5.334300 5.922167 6.211829 3.738022 4.625106 4.462854 0.000000 6.233048 4.366558 5.775433 3.024085 2.193157 3.378888 3.553139 3.440482 3.190051 4.565940 4.607515 1.091872 4.387250 3.955089 2.599850 5.490130 5.407390 2.171691 3.452981 4.912344 3.474606 4.593716 4.520153 3.164793 3.968641 5.146611 0.000000 10.024121 4.195749 2.971197 4.579224 3.459933 5.638266 5.492100 2.173511 6.679744 2.860839 5.944525 3.958315 7.782214 1.094830 6.996173 7.153350 7.982323 3.456157 2.198160 8.904433 8.233602 9.144190 6.286670 6.099242 5.089099 5.487634 5.049598 0.000000 5.286125 4.317205 6.322207 2.811598 3.073881 2.833159 2.679446 4.473199 2.199625 5.093010 4.218261 2.827586 3.470473 5.425926 1.089824 4.987238 4.702160 4.143707 5.278221 3.873820 2.134441 3.429010 3.335419 1.890722 3.466832 4.940496 2.069090 6.470347 0.000000 4.851782 4.628513 5.997390 4.710450 5.596583 3.452988 5.780267 5.991343 3.962043 5.472255 2.180324 6.408626 3.435459 7.087536 5.399268 1.094765 2.162995 7.436187 7.745830 4.643828 6.196067 5.899060 5.525767 6.284670 6.624744 2.490539 6.481669 7.592983 6.066446 0.000000 2.435571 6.077052 7.864421 5.518904 6.317839 3.971134 6.366011 7.157777 3.496840 7.047198 3.446619 6.680486 2.181903 8.217457 4.653138 2.172992 1.093406 7.794449 8.499969 2.706483 4.884952 4.090990 6.187576 6.448312 7.402392 4.338538 6.345805 8.957440 5.631622 2.517798 0.000000 8.261166 5.777315 6.313282 4.850103 3.421812 5.457825 5.506091 3.874507 5.516773 5.343161 6.438252 2.171853 6.572935 3.437850 5.051171 7.346460 7.410969 1.095678 2.176397 7.067846 5.729118 6.742865 6.572209 5.294261 5.528057 6.738162 2.484701 4.360791 4.510311 8.194514 8.289763 0.000000 9.957672 5.747649 5.296869 5.449005 3.929424 6.343164 6.272222 3.416818 6.914863 4.752404 6.991103 3.458826 8.002260 2.178857 6.830137 8.054108 8.511685 2.180161 1.094997 8.809566 7.786610 8.757107 7.285703 6.463999 5.991464 6.903934 4.344470 2.544680 6.257937 8.685711 9.433947 2.499772 0.000000 4.578686 6.663474 8.711638 5.169082 5.361763 4.724580 4.999478 6.773554 3.468206 7.477250 5.921136 4.746962 3.942528 7.573614 2.160466 6.198824 5.371546 5.805328 7.142289 3.393395 1.094739 2.179850 5.424887 4.071912 5.801806 6.856396 3.695347 8.656299 2.448277 7.275194 5.959976 5.761951 7.981240 0.000000 2.633786 7.815982 9.931971 6.470341 6.869405 5.443921 6.623879 8.224208 3.992220 8.754421 6.199700 6.416996 3.472176 9.095101 3.456700 5.879144 4.643640 7.480629 8.753760 2.158143 2.210274 1.092989 6.792237 5.921054 7.613457 7.277951 5.447415 10.137562 4.336109 6.800436 4.762898 7.458481 9.595198 2.538477 0.000000 0.5358189 0.1910535 0.1637764 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= 237 238 239 239 239 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 11185 LenP2D= 36611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.27D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 238 238 238 238 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -980.540891319486 -980.532328921148 0.008562398337 -980.755594637809 -0.223265716661 -980.728818384536 0.026776253273 -980.858559960554 -0.129741576018 -980.875664961080 -0.017105000526 -980.877124734785 -0.001459773705 -980.877607477165 -0.000482742380 -980.877646164103 -0.000038686937 -980.877910905624 -0.000264741521 -980.877917964214 -0.000007058590 -980.877914578270 0.000003385944 -980.877919141852 -0.000004563582 -980.877919292313 -0.000000150461 -980.877919297845 -0.000000005532 -980.877919298213 -0.000000000369 -980.877919298314 -0.000000000101 -980.877919298309 0.000000000005 -980.877919298 18 9.771945270756e+02 -5.703900725862e+03 2.038235398424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.02429556e-01 -1.91324343e+00 9.99835433e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046575919 0.021907954 0.029621352 0.010662400 -0.000838084 -0.007578594 -0.057728928 0.047420856 0.009484267 -0.007252438 0.003559107 -0.000519228 -0.005432981 0.012877077 -0.003259013 0.003098945 -0.007432010 -0.003214167 0.002661475 -0.005257434 -0.017326989 0.011396789 0.006081566 -0.008557587 -0.008913005 -0.004448362 -0.006784326 0.036416338 -0.039091233 -0.002061582 -0.004373590 0.018435191 0.007965432 0.006737132 -0.012413293 0.001343578 0.010482080 0.001085517 0.004388578 -0.011898363 -0.001781146 0.006914442 -0.017724100 0.002903447 -0.003415893 -0.010854068 0.008713476 0.000151007 0.018289250 -0.007186546 0.004034103 0.008526934 -0.010066378 -0.000345898 -0.012660037 0.001094276 0.006088068 -0.036196930 -0.005614269 -0.017450493 0.011699564 -0.010482404 -0.001069824 -0.003394385 -0.011670866 -0.007112938 0.002416497 0.001699765 0.001010670 -0.002705943 0.001369890 -0.003609256 -0.003722847 -0.001149556 0.002119872 0.003085754 -0.003681233 -0.001186569 0.000924575 -0.001585550 0.001034818 -0.002244871 0.001805232 0.000372533 0.006989914 -0.001896807 0.003101347 0.000927246 0.002723479 0.001624379 0.002748389 -0.000560287 0.000778055 0.000315723 -0.002775872 0.001036665 -0.002119105 -0.002256397 0.002056585 -0.001035680 -0.002419934 -0.001768023 0.004302351 0.000930828 0.002134628 0.057728928 0.013043763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -980.893215078511 -980.893330085588 -0.000115007077 -980.893329986968 0.000000098620 -980.893676891898 -0.000346904931 -980.893681010831 -0.000004118933 -980.893675823298 0.000005187533 -980.893682216072 -0.000006392774 -980.893682448353 -0.000000232281 -980.893682448798 -0.000000000445 -980.893682449337 -0.000000000539 -980.893682449306 0.000000000030 -980.893682449337 -0.000000000030 -980.893682449 12 9.760725579383e+02 -5.649914776854e+03 2.011930252258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.282952 -18.806984 -18.763759 -10.031857 -10.003891 -9.999726 -9.947546 -9.944888 -9.939309 -9.939261 -9.939077 -9.935785 -9.935139 -9.934017 -9.932226 -9.930067 -9.927411 -9.923964 -9.919958 -9.918769 -9.915412 -9.908293 -1.111051 -1.007545 -0.944036 -0.817301 -0.809377 -0.769878 -0.745066 -0.719025 -0.708357 -0.694519 -0.692006 -0.668629 -0.610127 -0.596403 -0.583583 -0.580430 -0.562492 -0.546685 -0.522598 -0.491906 -0.488469 -0.467397 -0.463560 -0.447752 -0.438501 -0.436138 -0.433555 -0.413205 -0.410718 -0.408466 -0.402562 -0.398413 -0.381035 -0.378915 -0.371919 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0.231436 0.083036 -0.351913 -0.352246 0.174850 -0.367873 -0.394487 -0.231832 -0.412740 -0.236964 -0.219559 0.162381 -0.257224 -0.401916 0.256095 0.216553 0.240239 0.288895 0.248986 0.271257 0.218104 0.237233 0.270011 0.234048 0.239089 0.235301 0.260675 0.00000 3.66871203e-01 -1.99568347e+00 4.63451352e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9325 -5.0725 0.0118 5.1575 -137.4207 -119.4366 -124.4127 12.7343 -7.6032 4.1803 -10.3307 7.6534 2.6773 12.7343 -7.6032 4.1803 -8.8640 -20.9320 -12.0096 50.3574 -78.7398 18.6126 -11.0384 2.9803 21.5926 17.9272 -6132.8808 -1825.3694 -821.6690 140.1434 -234.0752 84.3418 51.7823 -6.6071 14.8212 -1312.4166 -1108.6734 -436.7814 2.4037 -57.8802 24.9543 0 -980.8936824 3.436E-9 8.087E-5 -7.68061,5.6900876,1.9905224,9.4676469,-5.6528158,3.1079618 C01 [X(C19H13F1O2)] 0.3668712 -1.9956835 0.0046345 @ -0.000044519 -0.000032959 -0.000041608 0.000266955 -0.000174849 -0.000118199 -0.000066877 0.000167505 0.000020229 -0.000102003 0.000126704 -0.000375167 -0.000057029 -0.000031714 0.000192620 0.000215135 -0.000063613 0.000151929 -0.000063910 0.000047612 0.000106012 0.000065514 0.000169138 -0.000040074 -0.000070566 0.000058056 -0.000000971 -0.000142197 -0.000351576 0.000091439 0.000027754 0.000021620 -0.000006526 0.000013249 -0.000038992 0.000002606 -0.000045212 0.000022048 0.000005158 -0.000020404 -0.000054584 0.000046914 0.000002028 0.000034665 0.000000840 -0.000050000 0.000002676 -0.000019933 0.000020156 -0.000018079 -0.000006427 0.000036112 0.000025508 -0.000013310 0.000008805 0.000059908 -0.000028304 0.000034338 0.000001175 0.000015760 0.000023951 0.000026662 0.000007804 -0.000009175 0.000005602 0.000002621 -0.000020703 0.000000197 0.000009196 0.000051507 -0.000003315 0.000020229 0.000003674 0.000018522 -0.000003625 0.000016277 0.000010404 -0.000011935 -0.000066658 0.000011400 0.000015435 0.000008530 -0.000021074 0.000013433 -0.000001344 -0.000002360 -0.000033738 0.000000932 -0.000018688 0.000009890 0.000001332 -0.000010479 -0.000018921 -0.000019455 0.000005872 0.000008082 0.000005414 0.000008210 0.000008175 -0.000011703 -0.000000727 0.000001047 -0.000009908 -0.000000473 -0.000010684 279.20050319999984 AuxInfo=1/0/N:7,19,18,16,21,14,15,17,12,11,22,9,13,8,6,5,20,10,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:35FOO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s6;s2s3s8;s6;s5;s9;s8;s9;s11;s13s16;s12;s14s18;s1s13;s15;s20s21;s7;s7;s7;s11;s12;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000263301 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C19H13FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.20050319999984 0 1 AuxInfo=1/0/N:7,19,18,16,21,14,15,17,12,11,22,9,13,8,6,5,20,10,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:35FOO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s6;s2s3s8;s6;s5;s9;s8;s9;s11;s13s16;s12;s14s18;s1s13;s15;s20s21;s7;s7;s7;s11;s12;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3843.inp" -scrdir="/scratch/" chk=000263301-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 000263301 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000397 0.000088 0.032992 0.007683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.289465e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1681.0183232505 246 580 246 76 76 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 35 35 35 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 0 279.20050319999984 AuxInfo=1/0/N:7,19,18,16,21,14,15,17,12,11,22,9,13,8,6,5,20,10,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:35FOO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s6;s2s3s8;s6;s5;s9;s8;s9;s11;s13s16;s12;s14s18;s1s13;s15;s20s21;s7;s7;s7;s11;s12;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.355185 0.000000 9.371758 2.335010 0.000000 6.352133 1.517557 3.610527 0.000000 6.984747 2.384363 3.588341 1.544572 0.000000 4.917853 2.468301 4.590772 1.550392 2.598968 0.000000 6.891482 2.395360 4.419251 1.550150 2.593597 2.612584 0.000000 8.130001 2.336351 2.480330 2.411733 1.414084 3.546808 3.440050 0.000000 3.751926 3.856863 5.987680 2.642970 3.392097 1.453401 3.263639 4.607899 0.000000 8.351432 1.423523 1.243245 2.429909 2.373373 3.514297 3.373767 1.481749 4.853473 0.000000 5.059378 2.667736 4.472672 2.530359 3.526849 1.402843 3.675342 4.068087 2.460434 3.662702 0.000000 6.921680 3.780524 4.859659 2.696102 1.409726 3.380994 3.449403 2.435483 3.640798 3.699774 4.461543 0.000000 2.425269 4.937986 6.991431 3.947614 4.690551 2.492598 4.622976 5.801367 1.456986 5.950021 2.813396 4.883924 0.000000 9.111731 3.705409 3.151915 3.766049 2.477540 4.816500 4.703359 1.408546 5.741728 2.588943 5.306597 2.863915 6.889856 0.000000 4.197181 4.589164 6.692909 3.132343 3.572803 2.567342 3.283775 4.961659 1.440227 5.478807 3.814489 3.391012 2.471662 5.963335 0.000000 4.196458 4.081133 5.750036 3.870197 4.779944 2.476988 4.912775 5.375793 2.867655 5.025992 1.425949 5.509386 2.435230 6.522238 4.304519 0.000000 2.805173 5.025511 6.884970 4.425555 5.258186 2.877819 5.302008 6.117909 2.515330 6.016432 2.444501 5.690570 1.429572 7.222387 3.797405 1.391389 0.000000 8.037481 4.735742 5.223606 3.931284 2.431069 4.676626 4.691013 2.778865 4.977685 4.248668 5.601129 1.416814 6.120396 2.449784 4.710764 6.622283 6.851698 0.000000 9.062330 4.717176 4.539532 4.355409 2.834594 5.273209 5.210776 2.415872 5.885842 3.831689 5.965752 2.473919 7.019767 1.411150 5.847269 7.073658 7.542203 1.418192 0.000000 1.412319 6.253919 8.337145 5.116847 5.724877 3.790887 5.588794 6.947469 2.474756 7.247004 4.243042 5.634837 1.429818 7.948930 2.784894 3.747275 2.485509 6.813868 7.881208 0.000000 3.695886 5.977135 8.078660 4.528624 4.872750 3.838024 4.569507 6.273027 2.481929 6.862085 4.940082 4.445402 2.847802 7.174049 1.396381 5.126859 4.276877 5.621008 6.883090 2.401701 0.000000 2.404252 6.727084 8.846641 5.396284 5.848335 4.351399 5.618135 7.191393 2.899323 7.675309 5.141495 5.504473 2.489596 8.115749 2.459172 4.924025 3.779423 6.646140 7.866506 1.385181 1.426940 0.000000 6.845406 2.611629 4.730220 2.174024 3.522525 2.812368 1.102550 4.247578 3.481266 3.841164 3.609412 4.471847 4.646535 5.584612 3.711985 4.738858 5.174340 5.743889 6.215636 5.641392 4.914547 5.798426 0.000000 6.572271 3.400713 5.409134 2.225272 2.958866 2.964814 1.099161 4.065517 3.111677 4.297196 4.232315 3.373668 4.489121 5.200261 2.667903 5.314225 5.426104 4.656709 5.432729 5.208943 3.803143 4.988308 1.786207 0.000000 7.974167 2.576563 4.108168 2.177570 2.781142 3.541967 1.103011 3.282631 4.302150 3.197433 4.499747 3.660276 5.687415 4.407917 4.233137 5.825669 6.326230 4.677013 4.993462 6.657272 5.494268 6.627788 1.791261 1.786721 0.000000 6.120509 2.178889 3.632217 2.682410 3.629661 2.151281 3.845694 3.792262 3.447541 3.046689 1.091544 4.783162 3.904643 5.021649 4.708963 2.176866 3.423033 5.796266 5.906590 5.334301 5.922167 6.211829 3.738022 4.625106 4.462853 0.000000 6.233048 4.366558 5.775432 3.024084 2.193157 3.378888 3.553139 3.440482 3.190051 4.565939 4.607514 1.091872 4.387250 3.955089 2.599850 5.490129 5.407390 2.171691 3.452981 4.912344 3.474606 4.593716 4.520152 3.164793 3.968641 5.146611 0.000000 10.024120 4.195749 2.971197 4.579223 3.459932 5.638266 5.492099 2.173510 6.679743 2.860839 5.944524 3.958315 7.782213 1.094830 6.996173 7.153350 7.982322 3.456157 2.198160 8.904433 8.233601 9.144189 6.286669 6.099241 5.089099 5.487633 5.049597 0.000000 5.286125 4.317205 6.322207 2.811597 3.073881 2.833159 2.679445 4.473199 2.199625 5.093009 4.218261 2.827586 3.470473 5.425926 1.089825 4.987237 4.702160 4.143707 5.278221 3.873820 2.134441 3.429011 3.335419 1.890721 3.466831 4.940495 2.069090 6.470346 0.000000 4.851782 4.628513 5.997390 4.710450 5.596584 3.452988 5.780266 5.991343 3.962043 5.472255 2.180324 6.408626 3.435459 7.087536 5.399269 1.094765 2.162995 7.436188 7.745830 4.643828 6.196067 5.899060 5.525767 6.284670 6.624743 2.490540 6.481669 7.592982 6.066446 0.000000 2.435570 6.077052 7.864421 5.518905 6.317840 3.971134 6.366010 7.157778 3.496840 7.047198 3.446620 6.680486 2.181903 8.217458 4.653138 2.172992 1.093407 7.794450 8.499969 2.706482 4.884952 4.090989 6.187576 6.448312 7.402391 4.338539 6.345804 8.957440 5.631622 2.517799 0.000000 8.261166 5.777314 6.313282 4.850103 3.421812 5.457825 5.506091 3.874506 5.516772 5.343160 6.438252 2.171853 6.572935 3.437850 5.051171 7.346460 7.410969 1.095678 2.176397 7.067846 5.729117 6.742865 6.572208 5.294261 5.528057 6.738162 2.484701 4.360790 4.510311 8.194514 8.289763 0.000000 9.957672 5.747649 5.296869 5.449004 3.929423 6.343164 6.272222 3.416817 6.914862 4.752403 6.991103 3.458826 8.002259 2.178857 6.830136 8.054108 8.511684 2.180161 1.094997 8.809566 7.786610 8.757106 7.285703 6.463999 5.991464 6.903933 4.344470 2.544680 6.257937 8.685710 9.433947 2.499771 0.000000 4.578686 6.663474 8.711637 5.169082 5.361763 4.724580 4.999478 6.773554 3.468206 7.477250 5.921136 4.746962 3.942528 7.573614 2.160465 6.198824 5.371545 5.805328 7.142289 3.393395 1.094739 2.179851 5.424887 4.071911 5.801806 6.856396 3.695347 8.656298 2.448277 7.275195 5.959976 5.761951 7.981240 0.000000 2.633785 7.815982 9.931970 6.470341 6.869405 5.443921 6.623879 8.224208 3.992220 8.754420 6.199700 6.416995 3.472176 9.095101 3.456699 5.879143 4.643639 7.480629 8.753759 2.158142 2.210274 1.092988 6.792237 5.921054 7.613457 7.277951 5.447415 10.137561 4.336109 6.800435 4.762897 7.458482 9.595198 2.538477 0.000000 C19H13FO2 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 0 279.20050319999984 AuxInfo=1/0/N:7,19,18,16,21,14,15,17,12,11,22,9,13,8,6,5,20,10,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:35FOO1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s6;s2s3s8;s6;s5;s9;s8;s9;s11;s13s16;s12;s14s18;s1s13;s15;s20s21;s7;s7;s7;s11;s12;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5358190 0.1910536 0.1637764 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= 12561 NPrTT= 65481 LenC2= 11185 LenP2D= 36611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.27D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 238 238 238 238 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -980.568842409865 -980.503068874449 0.065773535417 -980.745577157390 -0.242508282941 -980.725017826761 0.020559330629 -980.855982958392 -0.130965131631 -980.891510547638 -0.035527589246 -980.892639737629 -0.001129189991 -980.893402644988 -0.000762907359 -980.893473981073 -0.000071336085 -980.893476262535 -0.000002281463 -980.893684422619 -0.000208160083 -980.893684636789 -0.000000214171 -980.893684768009 -0.000000131220 -980.893685016819 -0.000000248810 -980.893685074192 -0.000000057373 -980.893685077140 -0.000000002948 -980.893685077297 -0.000000000157 -980.893685077335 -0.000000000039 -980.893685077319 0.000000000016 -980.893685077 19 9.760724879863e+02 -5.649914726467e+03 2.011930230153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062742. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 5.78D+02 1.17D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.53D+02 1.90D+00. 105 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 9.07D-01 8.74D-02. 105 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 5.40D-04 1.77D-03. 87 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.30D-07 2.79D-05. 19 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.13D-11 2.24D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.95D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 529 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.680 21.576 226.825 8.497 14.217 132.857 503.120 87.836 513.238 12.929 54.959 245.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3686.600S Tue Mar 6 18:30:39 2018 -24.28295 -18.80698 -18.76376 -10.03186 -10.00389 -9.99972 -9.94755 -9.94488 -9.93930 -9.93927 -9.93907 -9.93579 -9.93514 -9.93402 -9.93223 -9.93007 -9.92741 -9.92397 -9.91996 -9.91877 -9.91541 -9.90829 -1.11105 -1.00755 -0.94404 -0.81730 -0.80938 -0.76988 -0.74507 -0.71903 -0.70836 -0.69452 -0.69201 -0.66863 -0.61013 -0.59640 -0.58358 -0.58043 -0.56249 -0.54669 -0.52260 -0.49191 -0.48847 -0.46740 -0.46356 -0.44775 -0.43850 -0.43614 -0.43356 -0.41321 -0.41072 -0.40847 -0.40256 -0.39841 -0.38104 -0.37892 -0.37192 -0.37118 -0.36153 -0.35366 -0.34792 -0.34334 -0.34044 -0.33827 -0.32743 -0.31646 -0.31018 -0.30606 -0.30390 -0.26520 -0.25820 -0.25337 -0.24950 -0.24147 -0.23213 -0.20826 -0.09606 -0.08740 -0.06546 -0.06012 -0.02328 -0.00659 0.02891 0.03198 0.04030 0.06951 0.08203 0.08556 0.09687 0.10505 0.11180 0.11583 0.12236 0.12394 0.12771 0.13019 0.13809 0.14416 0.14967 0.15241 0.15541 0.16874 0.18007 0.18491 0.19065 0.19918 0.20696 0.21003 0.21090 0.21988 0.22551 0.23114 0.24347 0.24482 0.24925 0.25525 0.26250 0.26923 0.27550 0.28330 0.28972 0.29314 0.29681 0.29975 0.31267 0.31740 0.32322 0.33047 0.33784 0.34096 0.34732 0.35004 0.35524 0.36337 0.36874 0.37037 0.37282 0.37752 0.38166 0.38665 0.39396 0.39571 0.39885 0.40624 0.40896 0.41633 0.41985 0.42572 0.43076 0.44277 0.45043 0.45865 0.46459 0.47128 0.47883 0.49614 0.50429 0.51706 0.52782 0.53420 0.53941 0.54721 0.56527 0.58181 0.58477 0.58683 0.59213 0.60895 0.62572 0.62799 0.64359 0.64993 0.66750 0.68201 0.69734 0.70954 0.71640 0.72573 0.76838 0.77617 0.79524 0.81471 0.82683 0.84644 0.87415 0.88759 0.89990 0.90668 0.92296 0.93690 0.94187 0.94575 0.95428 0.96246 0.97440 0.98293 0.98475 1.00094 1.01094 1.01935 1.03834 1.07355 1.10437 1.10738 1.12223 1.12898 1.14733 1.16150 1.17625 1.18860 1.20948 1.22426 1.22709 1.23590 1.29470 1.32330 1.33995 1.37889 1.45137 1.46978 1.48123 1.69222 1.80118 1.92755 22.23597 22.34843 22.46525 22.47764 22.53129 22.54840 22.55990 22.58150 22.59678 22.60379 22.64017 22.65769 22.67043 22.68219 22.68919 22.71869 22.75745 22.77371 22.79054 41.53273 41.56487 52.98358 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 F O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.200458 -0.271268 -0.203430 0.034789 0.311196 0.319660 -0.693849 0.061814 0.231565 0.083040 -0.351862 -0.352167 0.174825 -0.367845 -0.394651 -0.231856 -0.412757 -0.236956 -0.219569 0.162406 -0.257214 -0.401896 0.256093 0.216553 0.240236 0.288861 0.248982 0.271255 0.218143 0.237240 0.270018 0.234047 0.239096 0.235293 0.260668 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F O O C C C C C C C C C C C C C C C C C C C -0.200458 -0.271268 -0.203430 0.034789 0.311196 0.319660 0.019033 0.061814 0.231565 0.083040 -0.063001 -0.103185 0.174825 -0.096591 -0.176508 0.005384 -0.142740 -0.002909 0.019527 0.162406 -0.021921 -0.141228 0.00000 3.78101959e-01 1.99183221e+00 8.30135065e-02 2.64679986e+02 2.15762036e+01 2.26825488e+02 8.49735028e+00 1.42171400e+01 1.32857020e+02 -8.1560 -4.7889 0.0005 0.0006 0.0007 6.0695 35.0675 46.8515 53.3210 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0385 46.8446 53.3181 99.4823 131.8494 138.3263 166.5437 174.0530 185.0011 225.9032 249.6632 258.0255 278.7991 299.3594 303.2135 352.2698 414.6627 452.4958 465.9853 468.1894 482.5641 501.6226 520.1947 523.2427 554.6796 564.0816 583.7253 595.2062 628.3121 661.8873 674.3741 676.2952 720.0386 745.5817 766.8594 778.7907 785.9494 791.4117 798.8038 826.3498 850.1163 852.5246 882.2919 885.7895 891.5572 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