Gaussian 09 GINC-KIMIK2070 CBGUSER 000092369 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:13,10,16,14,15,11,12,8,9,6,7,2,1,5,4,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:34CCC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s3;s3;s5s6;s5s7;s5;s4;s4;s10;s11;s12;s14s15;s1;s1;s2;s2;s6;s7;s8;s9;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27403.inp" -scrdir="/scratch/" chk=000092369.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092369 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 2 3 17 18 4 19 20 6 7 11 12 8 9 10 8 21 9 22 23 24 13 25 26 14 27 15 28 29 30 31 16 32 16 33 34 1.5416 1.5092 1.0985 1.0984 1.4915 1.0987 1.0986 1.3862 1.3862 1.3949 1.395 1.3947 1.3948 1.4913 1.3949 1.0862 1.3949 1.0862 1.0869 1.0869 1.5275 1.0971 1.0971 1.3949 1.0869 1.3949 1.0868 1.0952 1.0946 1.0953 1.3947 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 17 1 1 1 4 4 19 1 1 6 2 2 11 8 8 9 3 3 8 3 3 9 5 5 6 5 5 7 5 5 5 13 13 25 4 4 14 4 4 15 10 10 10 29 29 30 11 11 16 12 12 16 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 3 17 18 17 18 18 4 19 20 19 20 20 6 7 7 11 12 12 9 10 10 8 21 21 9 22 22 6 23 23 7 24 24 13 25 26 25 26 26 14 27 27 15 28 28 29 30 31 30 31 31 16 32 32 16 33 33 15 34 34 113.1902 109.8197 109.8305 109.3608 109.2611 105.0579 114.0495 109.5203 109.5367 109.3552 109.2681 104.6923 119.3809 119.3451 121.274 119.9993 120.0016 119.9991 119.999 119.9944 120.0066 119.3585 121.1529 119.4883 119.3509 121.1609 119.4879 120.0063 120.7151 119.2785 120.0112 120.7049 119.2838 112.2401 109.9903 109.9847 109.3775 109.3791 105.6543 120.0013 120.6975 119.3011 119.9915 120.7029 119.3055 111.1942 110.1739 111.1948 108.1125 107.932 108.115 120.0026 119.9982 119.9992 120.0034 120.0083 119.9883 120.0021 120.0023 119.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 17 17 17 18 18 18 2 2 17 17 18 18 1 1 19 19 20 20 1 1 7 7 1 1 6 6 2 2 12 12 2 2 11 11 9 9 10 10 8 8 10 10 8 8 8 9 9 9 3 3 21 21 3 3 22 22 5 5 5 25 25 25 26 26 26 4 4 27 27 4 4 28 28 11 11 32 32 12 12 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 19 20 4 19 20 4 19 20 6 7 6 7 6 7 11 12 11 12 11 12 8 21 8 21 9 22 9 22 14 27 14 27 15 28 15 28 6 23 6 23 7 24 7 24 13 25 26 13 25 26 5 23 5 23 5 24 5 24 29 30 31 29 30 31 29 30 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 34 -179.1057 57.9879 -56.3005 58.3627 -64.5437 -178.8321 -56.6951 -179.6016 66.11 90.0147 -90.0038 -147.1989 32.7825 -32.7123 147.2692 -89.9763 90.0023 33.02 -147.0013 147.0722 -32.9492 -179.9928 -0.1707 0.0261 179.8482 -179.9981 0.1629 -0.017 -179.856 179.9874 0.1162 0.0088 -179.8624 -179.978 -0.1274 0.0006 179.8512 0.0133 -179.868 -179.9479 0.1709 -0.0041 179.864 179.9571 -0.1749 -90.0413 31.9771 147.9422 89.9976 -147.984 -32.0189 -0.0241 179.8589 -179.8492 0.0338 0.0058 -179.8642 179.8475 -0.0225 -60.1487 -179.9965 60.1523 177.4846 57.6368 -62.2144 62.2119 -57.6359 -177.4871 -0.0142 -179.9589 179.8588 -0.0859 -0.0047 179.9531 -179.8574 0.1004 0.0101 -179.9743 179.9548 -0.0295 -0.0006 179.9837 -179.9585 0.0259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7629 LenP2D= 24932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.73D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00402 0.00644 0.00878 0.00880 0.01564 0.01624 0.01665 0.02021 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02161 0.02168 0.02180 0.02202 0.02220 0.02234 0.04072 0.04158 0.04212 0.05191 0.05452 0.05546 0.05547 0.05592 0.08849 0.09279 0.09438 0.12799 0.12812 0.12853 0.15742 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16127 0.20328 0.21949 0.21958 0.22000 0.22000 0.22006 0.22925 0.23505 0.23539 0.24981 0.24989 0.24989 0.27043 0.29658 0.31515 0.33300 0.33779 0.33831 0.33851 0.33855 0.34001 0.34003 0.34170 0.34211 0.34300 0.34528 0.35177 0.35179 0.35185 0.35224 0.35255 0.35265 0.35272 0.35282 0.35531 0.42160 0.42265 0.42491 0.43274 0.46261 0.46464 0.46481 0.46496 0.46501 0.46928 0.47779 0.50315 RFO step: Lambda=-1.20079636D-06. 1 2 0.00092045 0.00000051 0.00000051 0.00000043 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 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 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 2.95497 2.87426 2.09185 2.09184 2.87462 2.09173 2.09173 2.68069 2.68063 2.68188 2.68198 2.68074 2.68073 2.87784 2.66829 2.07455 2.66831 2.07456 2.07435 2.07433 2.93367 2.09220 2.09218 2.67058 2.07436 2.67058 2.07436 2.08863 2.08971 2.08865 2.67273 2.07151 2.67274 2.07152 2.07093 1.96119 1.89137 1.89142 1.92643 1.92638 1.86393 1.95858 1.89132 1.89131 1.92732 1.92737 1.86497 2.11300 2.11315 2.05669 2.10906 2.10900 2.06453 2.05674 2.11299 2.11310 2.11329 2.08195 2.08788 2.11328 2.08193 2.08791 2.11318 2.08146 2.08850 2.11320 2.08149 2.08845 1.96174 1.91650 1.91655 1.90132 1.90150 1.86352 2.11166 2.08190 2.08960 2.11168 2.08186 2.08962 1.93486 1.93657 1.93477 1.88876 1.87818 1.88873 2.09659 2.09267 2.09391 2.09654 2.09272 2.09391 2.08536 2.09891 2.09890 3.14136 1.00861 -1.00902 1.00799 -1.12476 3.14080 -1.00848 -3.14124 1.12432 1.55704 -1.55573 -2.61277 0.55764 -0.55636 2.61405 -1.55162 1.55256 0.56054 -2.61847 2.61939 -0.55962 -3.11257 0.04175 0.00111 -3.12775 3.11256 -0.04173 -0.00112 3.12777 3.10457 -0.04400 -0.00054 3.13407 -3.10456 0.04398 0.00055 -3.13409 -0.00300 3.12831 3.11017 -0.04171 0.00299 -3.12827 -3.11018 0.04175 -1.55462 0.56484 2.60885 1.55763 -2.60609 -0.56209 0.00098 -3.13029 3.12980 -0.00147 -0.00096 3.13026 -3.12981 0.00141 -1.04200 -3.14126 1.04277 3.11308 1.01382 -1.08534 1.08629 -1.01297 -3.11213 -0.00061 3.13653 -3.13520 0.00194 0.00060 -3.13651 3.13521 -0.00191 0.00176 3.13794 -3.13538 0.00081 -0.00175 -3.13793 3.13536 -0.00082 0.00055 -0.00014 -0.00005 -0.00005 -0.00017 -0.00007 -0.00007 -0.00004 -0.00002 0.00004 0.00001 0.00003 0.00002 -0.00008 0.00016 -0.00005 0.00016 -0.00005 -0.00004 -0.00004 0.00015 -0.00006 -0.00006 0.00008 -0.00006 0.00009 -0.00006 -0.00006 -0.00006 -0.00006 0.00002 -0.00002 0.00002 -0.00002 -0.00003 -0.00002 -0.00004 -0.00004 0.00006 0.00006 -0.00002 -0.00007 -0.00002 -0.00001 0.00007 0.00007 -0.00003 -0.00004 -0.00007 0.00011 -0.00003 -0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00006 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00005 0.00005 0.00005 0.00000 0.00000 -0.00004 -0.00003 0.00004 -0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00003 -0.00006 0.00000 0.00003 0.00001 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00002 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00031 -0.00017 -0.00010 -0.00010 -0.00002 -0.00012 -0.00012 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00012 0.00001 -0.00012 0.00001 -0.00002 -0.00002 0.00004 -0.00007 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0.00003 -0.00009 -0.00009 -0.00021 -0.00004 0.00010 0.00008 0.00022 0.00070 0.00068 0.00071 0.00058 0.00056 0.00059 -0.00003 0.00008 -0.00026 -0.00014 0.00004 -0.00009 0.00027 0.00013 -0.00007 -0.00001 0.00004 -0.00041 -0.00035 -0.00030 0.00026 0.00032 0.00037 0.00037 -0.00009 0.00044 -0.00002 -0.00028 0.00013 -0.00040 0.00000 -0.00052 0.00024 -0.00005 0.00071 0.00047 -0.00029 0.00007 -0.00070 2.95737 2.87355 2.09166 2.09166 2.87401 2.09148 2.09147 2.68067 2.68065 2.68199 2.68202 2.68084 2.68081 2.87754 2.66848 2.07444 2.66851 2.07445 2.07424 2.07423 2.93426 2.09202 2.09199 2.67069 2.07422 2.67070 2.07422 2.08844 2.08954 2.08847 2.67277 2.07146 2.67279 2.07146 2.07085 1.96101 1.89072 1.89083 1.92718 1.92715 1.86380 1.95795 1.89089 1.89095 1.92803 1.92811 1.86493 2.11292 2.11295 2.05695 2.10892 2.10899 2.06468 2.05679 2.11295 2.11309 2.11312 2.08201 2.08799 2.11314 2.08198 2.08800 2.11319 2.08150 2.08845 2.11317 2.08153 2.08843 1.96148 1.91698 1.91702 1.90118 1.90137 1.86309 2.11156 2.08208 2.08952 2.11156 2.08204 2.08957 1.93484 1.93674 1.93475 1.88863 1.87829 1.88861 2.09658 2.09279 2.09381 2.09657 2.09279 2.09382 2.08542 2.09887 2.09888 3.14133 1.00839 -1.00877 1.00759 -1.12535 3.14068 -1.00808 -3.14102 1.12500 1.55689 -1.55528 -2.61335 0.55766 -0.55617 2.61484 -1.55127 1.55265 0.56041 -2.61886 2.62011 -0.55915 -3.11194 0.04260 0.00115 -3.12749 3.11192 -0.04259 -0.00117 3.12751 3.10414 -0.04450 -0.00071 3.13383 -3.10418 0.04449 0.00067 -3.13384 -0.00297 3.12823 3.11008 -0.04191 0.00295 -3.12817 -3.11009 0.04197 -1.55392 0.56553 2.60956 1.55821 -2.60553 -0.56150 0.00095 -3.13021 3.12955 -0.00161 -0.00091 3.13017 -3.12954 0.00154 -1.04207 -3.14127 1.04281 3.11267 1.01347 -1.08564 1.08655 -1.01265 -3.11176 -0.00024 3.13643 -3.13475 0.00192 0.00032 -3.13639 3.13480 -0.00190 0.00124 3.13818 -3.13543 0.00151 -0.00128 -3.13822 3.13543 -0.00152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000554 0.000058 0.003224 0.000921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.332340e-06 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 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 2 3 17 18 4 19 20 6 7 11 12 8 9 10 8 21 9 22 23 24 13 25 26 14 27 15 28 29 30 31 16 32 16 33 34 1.5637 1.521 1.107 1.107 1.5212 1.1069 1.1069 1.4186 1.4185 1.4192 1.4192 1.4186 1.4186 1.5229 1.412 1.0978 1.412 1.0978 1.0977 1.0977 1.5524 1.1071 1.1071 1.4132 1.0977 1.4132 1.0977 1.1053 1.1058 1.1053 1.4143 1.0962 1.4144 1.0962 1.0959 -DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 2 2 2 3 3 17 1 1 1 4 4 19 1 1 6 2 2 11 8 8 9 3 3 8 3 3 9 5 5 6 5 5 7 5 5 5 13 13 25 4 4 14 4 4 15 10 10 10 29 29 30 11 11 16 12 12 16 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 3 17 18 17 18 18 4 19 20 19 20 20 6 7 7 11 12 12 9 10 10 8 21 21 9 22 22 6 23 23 7 24 24 13 25 26 25 26 26 14 27 27 15 28 28 29 30 31 30 31 31 16 32 32 16 33 33 15 34 34 112.3681 108.3676 108.3705 110.3764 110.3736 106.7952 112.2183 108.3648 108.3643 110.4274 110.4299 106.855 121.0659 121.0748 117.8396 120.8405 120.837 118.2889 117.8422 121.0656 121.0717 121.0823 119.2872 119.6265 121.0819 119.2856 119.6285 121.0764 119.2587 119.6622 121.0772 119.2606 119.6596 112.3993 109.8074 109.8102 108.9379 108.948 106.7721 120.9892 119.2843 119.7254 120.9906 119.2819 119.7264 110.8594 110.9571 110.8539 108.2178 107.6117 108.2165 120.1257 119.9014 119.9725 120.123 119.9041 119.9724 119.4826 120.2586 120.2581 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 3 3 3 17 17 17 18 18 18 2 2 17 17 18 18 1 1 19 19 20 20 1 1 7 7 1 1 6 6 2 2 12 12 2 2 11 11 9 9 10 10 8 8 10 10 8 8 8 9 9 9 3 3 21 21 3 3 22 22 5 5 5 25 25 25 26 26 26 4 4 27 27 4 4 28 28 11 11 32 32 12 12 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 19 20 4 19 20 4 19 20 6 7 6 7 6 7 11 12 11 12 11 12 8 21 8 21 9 22 9 22 14 27 14 27 15 28 15 28 6 23 6 23 7 24 7 24 13 25 26 13 25 26 5 23 5 23 5 24 5 24 29 30 31 29 30 31 29 30 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 179.9867 57.7888 -57.8125 57.7538 -64.4441 179.9545 -57.7818 -179.9797 64.4189 89.2121 -89.1369 -149.7005 31.9506 -31.8771 149.7739 -88.9011 88.9549 32.1166 -150.0273 150.08 -32.064 -178.337 2.392 0.0638 -179.2072 178.3363 -2.3911 -0.0644 179.2083 177.8787 -2.5213 -0.0308 179.5692 -177.8783 2.5201 0.0313 -179.5703 -0.1717 179.2391 178.1996 -2.3896 0.1711 -179.2369 -178.2001 2.3919 -89.0729 32.3632 149.4761 89.2457 -149.3182 -32.2054 0.056 -179.3524 179.3245 -0.0839 -0.0547 179.3509 -179.3249 0.0807 -59.7025 -179.9809 59.7461 178.3661 58.0877 -62.1854 62.2397 -58.0387 -178.3118 -0.0352 179.7097 -179.6335 0.1114 0.0342 -179.7091 179.6341 -0.1093 0.1007 179.7908 -179.644 0.0462 -0.1002 -179.7904 179.6429 -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 = 0.0001|-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 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 0 192.17119999999994 AuxInfo=1/0/N:13,10,16,14,15,11,12,8,9,6,7,2,1,5,4,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:34CCC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s3;s3;s5s6;s5s7;s5;s4;s4;s10;s11;s12;s14s15;s1;s1;s2;s2;s6;s7;s8;s9;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.541563 0.000000 1.509214 2.546853 0.000000 2.544612 1.491514 3.884090 0.000000 4.281190 5.089531 2.771977 6.539890 0.000000 2.500394 3.359651 1.386177 4.675880 2.415913 0.000000 2.499919 3.359063 1.386153 4.686186 2.416113 2.416170 0.000000 3.782084 4.586126 2.400674 5.980747 1.394658 1.394910 2.789832 0.000000 3.781682 4.585679 2.400539 5.988788 1.394845 2.789648 1.394885 2.415768 0.000000 5.772486 6.535270 4.263272 8.001516 1.491295 3.781605 3.781861 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0.87723 0.09062 0.27047 0.13803 1.17423 0.81409 0.72425 0.68776 0.87572 0.94005 0.88036 0.07979 0.27509 0.13858 1.17434 0.81392 0.75737 0.36021 0.91058 0.93000 0.77254 -0.16719 -0.27013 0.18305 1.17436 0.81391 0.76019 0.35214 0.91726 0.92757 0.76113 -0.17532 -0.25374 0.18816 1.17436 0.81396 0.75926 0.35468 0.91507 0.92565 0.76782 -0.16689 -0.25274 0.18886 1.17434 0.81398 0.75109 0.53353 0.93063 0.93783 0.77309 0.10694 0.15733 0.24903 1.17434 0.81398 0.75111 0.53331 0.93055 0.93805 0.77294 0.10504 0.15962 0.24853 1.17435 0.81399 0.75111 0.53644 0.92983 0.93554 0.77034 0.11361 0.15447 0.24999 1.17435 0.81399 0.75110 0.53661 0.93000 0.93533 0.77031 0.11536 0.15207 0.25064 1.17420 0.81419 0.72390 0.66502 0.88392 0.93843 0.88029 0.12723 0.23300 0.10777 1.17435 0.81401 0.75241 0.53039 0.92805 0.93585 0.77274 0.09151 0.17627 0.24913 1.17435 0.81401 0.75240 0.53060 0.92825 0.93562 0.77275 0.09447 0.17345 0.24913 1.17424 0.81436 0.72916 0.66407 0.92369 0.92833 0.86571 0.21988 0.24141 0.12271 1.17438 0.81411 0.75626 0.50401 0.92781 0.93918 0.75762 0.02465 0.09537 0.24067 1.17438 0.81411 0.75627 0.50397 0.92744 0.93944 0.75761 0.02154 0.09837 0.24081 1.17437 0.81415 0.75485 0.51545 0.94128 0.91873 0.76748 0.14962 -0.03101 0.24316 0.51748 0.26018 0.51748 0.25976 0.51703 0.25902 0.51703 0.25849 0.52146 0.23826 0.52146 0.23834 0.52142 0.24144 0.52143 0.24142 0.51840 0.27043 0.51841 0.27042 0.52106 0.23916 0.52108 0.23899 0.51474 0.26116 0.51605 0.26597 0.51471 0.26123 0.52117 0.25077 0.52119 0.25077 0.52077 0.24776 0.5075 -0.0012 -0.0963 0.5165 -87.6293 -86.0191 -102.5086 0.0307 -2.3189 0.1129 4.4230 6.0333 -10.4562 0.0307 -2.3189 0.1129 -25.2780 -0.1379 5.3841 -15.0493 -0.0151 7.2082 -2.4938 -0.0070 3.0691 0.0963 -7276.5943 -574.0134 -341.2672 -0.9275 -8.1895 -1.3409 0.5306 37.3319 -0.0369 -1302.4583 -1490.0882 -169.6761 1.4836 18.2791 -0.0722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:13,10,16,14,15,11,12,8,9,6,7,2,1,5,4,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:34CCC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s3;s3;s5s6;s5s7;s5;s4;s4;s10;s11;s12;s14s15;s1;s1;s2;s2;s6;s7;s8;s9;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.563705 0.000000 1.520992 2.562968 0.000000 2.560882 1.521185 3.912691 0.000000 4.397280 5.177231 2.876605 6.655338 0.000000 2.559786 3.410391 1.418562 4.753849 2.464547 0.000000 2.559871 3.409810 1.418531 4.753322 2.464560 2.429816 0.000000 3.861135 4.643823 2.464596 6.068621 1.418589 1.411997 2.810346 0.000000 3.861195 4.643396 2.464575 6.068211 1.418579 2.810328 1.412010 2.429913 0.000000 5.919466 6.640017 4.399144 8.136782 1.522888 3.862877 3.862939 2.561474 2.561542 0.000000 3.402708 2.557651 4.747806 1.419191 7.464109 5.818755 5.285075 7.081119 6.649525 8.935501 0.000000 3.403185 2.557650 4.748300 1.419241 7.464505 5.286035 5.818735 6.650329 7.081150 8.935838 2.436689 0.000000 6.633738 7.031141 5.171818 8.552037 2.555586 4.637261 4.638468 3.403325 3.404943 1.552432 9.359807 9.359177 0.000000 4.634499 3.860229 6.061207 2.465068 8.834004 7.080426 6.647555 8.390917 8.029004 10.318602 1.413212 2.819682 10.762791 0.000000 4.634861 3.860245 6.061603 2.465126 8.834345 6.648361 7.080386 8.029702 8.390924 10.318898 2.819736 1.413209 10.762246 2.443315 0.000000 5.146687 4.374461 6.626868 2.853785 9.450791 7.442125 7.441725 8.813228 8.812896 10.950884 2.450286 2.450257 11.405601 1.414347 1.414353 0.000000 1.106959 2.182069 2.170540 2.774331 4.901942 3.419347 2.715815 4.601505 4.105782 6.402366 3.156597 3.781368 7.206204 4.326332 4.802465 5.032081 0.000000 1.106956 2.182104 2.170502 2.774597 4.901793 2.715300 3.419601 4.105358 4.601630 6.402172 3.781109 3.157515 7.205245 4.802348 4.327123 5.032419 1.777315 0.000000 2.181987 1.106898 2.777258 2.171309 5.065149 3.788569 3.166707 4.812802 4.340236 6.456503 2.713531 3.419686 6.713655 4.105689 4.604303 4.882458 2.523571 3.086753 0.000000 2.181978 1.106894 2.777435 2.171339 5.065340 3.167722 3.788034 4.341034 4.812428 6.456666 3.419861 2.713311 6.713022 4.604400 4.105541 4.882440 3.086722 2.523430 1.777904 0.000000 2.762531 3.484543 2.177412 4.632583 3.453295 1.097806 3.427263 2.175196 3.908047 4.735652 5.852745 4.867096 5.444399 7.000099 6.197318 7.151858 3.744325 2.511852 4.123968 3.048816 0.000000 2.762659 3.483506 2.177372 4.631596 3.453323 3.427263 1.097812 3.908072 2.175235 4.735757 4.865632 5.852341 5.446244 6.196090 6.999707 7.151093 2.512700 3.744819 3.047090 4.122938 4.338167 0.000000 4.734250 5.450862 3.453471 6.828494 2.177037 2.175493 3.907971 1.097697 3.427062 2.763180 7.940846 7.245255 3.476323 9.212149 8.618104 9.516988 5.549263 4.804560 5.708363 4.987542 2.497927 5.005674 0.000000 4.734307 5.450193 3.453422 6.827819 2.177042 3.907945 2.175468 3.427068 1.097689 2.763328 7.244188 7.940617 3.479200 8.617152 9.211910 9.516410 4.805095 5.549483 4.986396 5.707693 5.005641 2.497928 4.337539 0.000000 6.393283 7.205667 4.895033 8.675292 2.165092 4.098988 4.595355 2.709352 3.414121 1.107143 9.571784 9.343482 2.179779 10.924390 10.724375 11.452928 6.938998 6.707602 7.165779 6.942215 4.798031 5.543128 2.507057 3.740211 0.000000 6.393357 7.205013 4.895084 8.674710 2.165122 4.595732 4.098674 3.414620 2.708821 1.107134 9.342278 9.571907 2.179905 10.723320 10.924500 11.452484 6.707888 6.939435 6.940853 7.165282 5.543653 4.797550 3.740966 2.506019 1.777339 0.000000 3.474152 2.758527 4.622950 2.177862 7.169296 5.848124 4.862988 6.995833 6.195918 8.594439 1.097705 3.432449 8.999714 2.177272 3.917419 3.442702 3.035096 4.114363 2.508225 3.742785 6.083369 4.262384 7.942224 6.651476 9.322920 8.898990 0.000000 3.474916 2.758461 4.623783 2.177882 7.169961 4.864340 5.848382 6.197051 6.996118 8.594994 3.432426 1.097706 8.998479 3.917367 2.177282 3.442691 4.114958 3.036421 3.742437 2.507742 4.264384 6.083249 6.652893 7.942238 8.900732 9.323496 4.340592 0.000000 6.507649 6.765408 5.117323 8.269129 2.822067 4.859724 4.393017 3.830760 3.218081 2.203080 8.954341 9.192780 1.105254 10.365362 10.572587 11.107677 6.999806 7.221442 6.286180 6.532550 5.752573 5.038085 4.155206 3.091440 3.104842 2.543815 8.499385 8.941267 0.000000 7.716812 8.136966 6.239206 9.657846 3.514108 5.662629 5.663478 4.361301 4.362380 2.204754 10.457120 10.456656 1.105828 11.862060 11.861654 12.511425 8.267728 8.266935 7.807885 7.807440 6.434568 6.435913 4.280474 4.282486 2.518576 2.518418 10.076253 10.075329 1.791270 0.000000 6.508129 6.766807 5.117785 8.270434 2.822325 4.391600 4.861798 3.215925 3.833157 2.203018 9.195084 8.954485 1.105264 10.574672 10.365576 11.108813 7.222883 6.998627 6.535313 6.286905 5.035621 5.755489 3.086983 4.158902 2.543232 3.104881 8.944534 8.498518 1.783933 1.791263 0.000000 5.440403 4.734335 6.819988 3.454501 9.536483 7.938241 7.242160 9.210191 8.617454 11.001616 2.177924 3.915859 11.445900 1.096197 3.438199 2.179711 4.971006 5.695529 4.807443 5.553267 7.944170 6.651596 10.084158 9.100923 11.662637 11.326161 2.503967 5.013538 10.979069 12.533251 11.327781 0.000000 5.440960 4.734363 6.820622 3.454578 9.537051 7.243198 7.938444 8.618383 9.210431 11.002117 3.915915 2.177952 11.444993 3.438198 1.096199 2.179717 5.695874 4.972060 5.553115 4.807233 6.653069 7.944040 9.102115 10.084154 11.327602 11.663161 5.013592 2.504028 11.325121 12.532572 10.978607 4.346374 0.000000 6.203351 5.470326 7.696792 3.949672 10.533160 8.503864 8.503486 9.884240 9.883922 12.036986 3.444471 3.444447 12.501465 2.182527 2.182528 1.095891 6.036027 6.036375 5.958773 5.958754 8.178632 8.177910 10.573024 10.572462 12.529301 12.528890 4.348614 4.348616 12.199465 13.607291 12.200561 2.514215 2.514212 0.000000 1.9119259 0.1688993 0.1629642 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= 188 189 189 189 189 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7583 LenP2D= 24713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.67D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -619.320112301015 -619.441468145782 -0.121355844767 -619.632418536955 -0.190950391173 -619.631771429321 0.000647107634 -619.634441461546 -0.002670032224 -619.634624872896 -0.000183411350 -619.634637611994 -0.000012739098 -619.634510392692 0.000127219302 -619.634511069033 -0.000000676341 -619.634511038613 0.000000030420 -619.634511118346 -0.000000079733 -619.634511119612 -0.000000001266 -619.634511119851 -0.000000000239 -619.634511119869 -0.000000000019 -619.634511119880 -0.000000000010 -619.634511120 15 6.172328720895e+02 -3.354115923184e+03 1.159045677697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99657882e-01 -4.78566024e-04 -3.78913392e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000698672 0.000118436 0.006348922 0.009159920 0.000043003 -0.008494142 -0.035762274 -0.000440249 0.006076668 0.013161995 -0.000237406 -0.001713457 0.013848220 -0.000069272 0.002230458 0.008502549 0.013059528 -0.002829186 0.008772193 -0.012926826 -0.003091468 -0.002898905 0.010548932 -0.000835031 -0.002617221 -0.010444053 -0.001108993 0.010007665 -0.000003242 0.003653082 -0.003073035 -0.009340962 0.001293056 -0.002942080 0.009269538 0.001382063 0.004405444 0.000099558 -0.004078360 -0.005389089 -0.010463926 0.001273257 -0.005228046 0.010367234 0.001297510 -0.013778043 0.000257786 0.001741425 -0.003597567 -0.005860292 0.000802932 -0.003740774 0.005857386 0.000852120 0.003703832 -0.006016075 -0.000676789 0.003861814 0.006019949 -0.000578943 -0.005437906 0.004800835 0.001533659 -0.005381379 -0.004858867 0.001422113 0.005672673 0.004775153 0.000022947 0.005723346 -0.004737368 -0.000072176 0.002834338 0.005803639 0.001955074 0.002912370 -0.005831548 0.001838991 0.005002183 -0.004881978 -0.001191664 0.005108404 0.004868085 -0.001180376 -0.002592830 -0.004817355 -0.003276906 0.007382890 0.000068011 -0.002698763 -0.002616818 0.004829065 -0.003153153 -0.003753091 -0.005808697 0.000270996 -0.003660514 0.005895872 0.000303759 -0.006891590 0.000056105 0.000680374 0.035762274 0.006522981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -619.645680064317 -619.645813874457 -0.000133810140 -619.645812878375 0.000000996081 -619.645671604629 0.000141273746 -619.645672044829 -0.000000440200 -619.645672063396 -0.000000018567 -619.645672240003 -0.000000176608 -619.645672248541 -0.000000008538 -619.645672249286 -0.000000000745 -619.645672249359 -0.000000000072 -619.645672249332 0.000000000027 -619.645672249 11 6.161820098686e+02 -3.324030682689e+03 1.144615983721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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0.26438 0.51305 0.26475 0.51305 0.26475 0.51651 0.25539 0.51651 0.25539 0.51646 0.25590 0.51646 0.25589 0.51376 0.27842 0.51377 0.27841 0.51631 0.25345 0.51631 0.25344 0.51071 0.26735 0.51135 0.27357 0.51071 0.26738 0.51635 0.26098 0.51634 0.26098 0.51604 0.25723 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.586039 -0.581224 0.516268 0.513808 0.487154 -0.410544 -0.410427 -0.409201 -0.409402 -0.532014 -0.407140 -0.407190 -0.672214 -0.227981 -0.227965 -0.243714 0.222400 0.222383 0.222200 0.222195 0.228100 0.228101 0.227647 0.227653 0.207822 0.207820 0.230246 0.230252 0.221942 0.215082 0.221911 0.222670 0.222673 0.226729 0.00000 1.90389460e-01 6.15505832e-04 -5.21443483e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4839 0.0016 -0.1325 0.5017 -86.7241 -86.2976 -103.3672 0.0274 -3.0210 0.1463 5.4055 5.8321 -11.2376 0.0274 -3.0210 0.1463 -21.8945 -0.1826 3.3506 -15.4251 -0.0783 6.9191 -1.4891 -0.0139 2.8735 -0.0849 -7447.0178 -585.5380 -363.5925 -0.4417 -37.2342 -1.2203 -0.4220 29.7773 -1.2518 -1341.6329 -1544.2560 -174.9492 1.7344 18.4757 -0.2147 0 -619.6456722 7.173E-9 1.355E-4 4.0188694,4.335993,-8.3548624,0.0203859,-2.2460211,0.1087747 C01 [X(C16H18)] 0.1903895 0.0006155 -0.0521443 @ 0.000549035 -0.000013332 0.000558213 -0.000563420 -0.000000197 -0.000590665 0.000052892 0.000029383 -0.000022557 0.000119876 0.000036556 0.000058883 0.000054181 -0.000008097 -0.000049008 -0.000282900 0.000080410 0.000030776 -0.000283933 -0.000092191 0.000027533 0.000189508 0.000042947 -0.000036627 0.000195579 -0.000045942 -0.000027038 -0.000191480 -0.000000629 0.000232089 0.000157342 -0.000093463 -0.000029894 0.000168162 0.000074811 -0.000030253 0.000015801 0.000006185 -0.000175893 -0.000057255 -0.000055951 0.000053105 -0.000064178 0.000044368 0.000050904 -0.000061185 0.000002404 -0.000054405 -0.000061522 0.000063153 -0.000037198 -0.000061353 -0.000063370 -0.000035325 0.000049671 0.000079592 0.000039719 0.000050476 -0.000082621 0.000038896 0.000032524 -0.000042822 0.000002265 0.000035016 0.000042187 0.000002410 -0.000031492 -0.000031782 -0.000002960 -0.000029019 0.000032290 -0.000002399 0.000042944 -0.000084936 -0.000017960 0.000039410 0.000082140 -0.000025407 -0.000053928 0.000035698 0.000006331 -0.000052209 -0.000036407 0.000005896 0.000041332 0.000043915 0.000023932 -0.000060320 0.000000728 -0.000028807 0.000041048 -0.000043551 0.000021750 -0.000009034 0.000026707 -0.000003108 -0.000004238 -0.000026774 -0.000003846 0.000032668 -0.000001410 0.000020647 192.17119999999994 AuxInfo=1/0/N:13,10,16,14,15,11,12,8,9,6,7,2,1,5,4,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:34CCC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s3;s3;s5s6;s5s7;s5;s4;s4;s10;s11;s12;s14s15;s1;s1;s2;s2;s6;s7;s8;s9;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000092369 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:13,10,16,14,15,11,12,8,9,6,7,2,1,5,4,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:34CCC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s3;s3;s5s6;s5s7;s5;s4;s4;s10;s11;s12;s14s15;s1;s1;s2;s2;s6;s7;s8;s9;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27846.inp" -scrdir="/scratch/" chk=000092369-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092369 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000591 0.000133 0.016585 0.005787 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.014397e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 943.5869994698 196 456 196 57 57 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 34 34 34 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 0 192.17119999999994 AuxInfo=1/0/N:13,10,16,14,15,11,12,8,9,6,7,2,1,5,4,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:34CCC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s3;s3;s5s6;s5s7;s5;s4;s4;s10;s11;s12;s14s15;s1;s1;s2;s2;s6;s7;s8;s9;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.563705 0.000000 1.520992 2.562967 0.000000 2.560882 1.521185 3.912691 0.000000 4.397280 5.177232 2.876606 6.655338 0.000000 2.559785 3.410391 1.418562 4.753849 2.464547 0.000000 2.559870 3.409809 1.418531 4.753322 2.464560 2.429816 0.000000 3.861134 4.643822 2.464596 6.068620 1.418589 1.411996 2.810346 0.000000 3.861195 4.643396 2.464576 6.068211 1.418579 2.810328 1.412010 2.429913 0.000000 5.919465 6.640017 4.399144 8.136782 1.522888 3.862877 3.862939 2.561474 2.561542 0.000000 3.402709 2.557651 4.747806 1.419190 7.464109 5.818755 5.285075 7.081118 6.649525 8.935500 0.000000 3.403185 2.557650 4.748300 1.419241 7.464505 5.286035 5.818735 6.650328 7.081150 8.935838 2.436688 0.000000 6.633738 7.031141 5.171819 8.552037 2.555586 4.637261 4.638468 3.403326 3.404943 1.552432 9.359807 9.359176 0.000000 4.634499 3.860229 6.061207 2.465068 8.834004 7.080427 6.647555 8.390916 8.029004 10.318602 1.413212 2.819683 10.762791 0.000000 4.634862 3.860246 6.061603 2.465127 8.834345 6.648361 7.080386 8.029702 8.390925 10.318899 2.819737 1.413210 10.762246 2.443315 0.000000 5.146687 4.374461 6.626868 2.853785 9.450792 7.442125 7.441725 8.813228 8.812897 10.950884 2.450286 2.450257 11.405601 1.414347 1.414353 0.000000 1.106960 2.182069 2.170540 2.774331 4.901943 3.419347 2.715815 4.601505 4.105782 6.402366 3.156597 3.781368 7.206204 4.326332 4.802465 5.032081 0.000000 1.106956 2.182104 2.170502 2.774597 4.901794 2.715300 3.419601 4.105358 4.601631 6.402172 3.781109 3.157514 7.205245 4.802348 4.327123 5.032419 1.777315 0.000000 2.181987 1.106898 2.777258 2.171310 5.065149 3.788569 3.166706 4.812801 4.340235 6.456502 2.713531 3.419686 6.713655 4.105690 4.604304 4.882459 2.523571 3.086754 0.000000 2.181979 1.106894 2.777436 2.171339 5.065341 3.167723 3.788034 4.341033 4.812428 6.456666 3.419861 2.713311 6.713023 4.604401 4.105542 4.882440 3.086722 2.523431 1.777904 0.000000 2.762531 3.484542 2.177412 4.632583 3.453295 1.097806 3.427262 2.175195 3.908047 4.735653 5.852744 4.867096 5.444399 7.000099 6.197318 7.151858 3.744324 2.511851 4.123968 3.048817 0.000000 2.762659 3.483506 2.177372 4.631595 3.453324 3.427263 1.097813 3.908072 2.175236 4.735757 4.865632 5.852340 5.446244 6.196090 6.999707 7.151093 2.512700 3.744819 3.047090 4.122938 4.338167 0.000000 4.734250 5.450862 3.453472 6.828494 2.177037 2.175493 3.907972 1.097698 3.427062 2.763181 7.940846 7.245255 3.476323 9.212149 8.618105 9.516988 5.549264 4.804561 5.708363 4.987543 2.497927 5.005675 0.000000 4.734307 5.450193 3.453422 6.827819 2.177042 3.907945 2.175468 3.427068 1.097689 2.763328 7.244188 7.940616 3.479200 8.617152 9.211910 9.516410 4.805095 5.549483 4.986395 5.707693 5.005640 2.497928 4.337539 0.000000 6.393283 7.205667 4.895034 8.675293 2.165092 4.098988 4.595355 2.709353 3.414121 1.107143 9.571784 9.343483 2.179779 10.924390 10.724376 11.452929 6.938999 6.707602 7.165779 6.942216 4.798032 5.543129 2.507058 3.740211 0.000000 6.393357 7.205014 4.895085 8.674710 2.165122 4.595732 4.098675 3.414621 2.708821 1.107134 9.342279 9.571907 2.179905 10.723320 10.924500 11.452484 6.707889 6.939436 6.940853 7.165283 5.543653 4.797551 3.740966 2.506020 1.777338 0.000000 3.474152 2.758527 4.622950 2.177862 7.169296 5.848124 4.862987 6.995833 6.195918 8.594438 1.097705 3.432449 8.999713 2.177272 3.917420 3.442702 3.035096 4.114363 2.508225 3.742785 6.083368 4.262384 7.942225 6.651476 9.322920 8.898990 0.000000 3.474916 2.758461 4.623783 2.177882 7.169962 4.864341 5.848382 6.197050 6.996118 8.594994 3.432426 1.097706 8.998479 3.917367 2.177282 3.442691 4.114957 3.036421 3.742438 2.507742 4.264384 6.083249 6.652894 7.942238 8.900733 9.323496 4.340592 0.000000 6.507649 6.765408 5.117324 8.269129 2.822067 4.859725 4.393018 3.830761 3.218081 2.203080 8.954341 9.192780 1.105253 10.365363 10.572588 11.107677 6.999807 7.221443 6.286179 6.532551 5.752574 5.038086 4.155207 3.091440 3.104842 2.543815 8.499385 8.941268 0.000000 7.716812 8.136965 6.239206 9.657845 3.514107 5.662628 5.663478 4.361301 4.362379 2.204753 10.457119 10.456656 1.105828 11.862060 11.861654 12.511425 8.267728 8.266935 7.807884 7.807441 6.434568 6.435913 4.280474 4.282486 2.518576 2.518417 10.076253 10.075330 1.791269 0.000000 6.508128 6.766806 5.117785 8.270433 2.822325 4.391600 4.861798 3.215926 3.833156 2.203018 9.195083 8.954484 1.105264 10.574672 10.365576 11.108813 7.222883 6.998627 6.535312 6.286904 5.035621 5.755489 3.086983 4.158902 2.543232 3.104881 8.944534 8.498518 1.783933 1.791264 0.000000 5.440403 4.734335 6.819987 3.454501 9.536483 7.938241 7.242160 9.210190 8.617454 11.001615 2.177924 3.915859 11.445900 1.096196 3.438198 2.179711 4.971006 5.695529 4.807443 5.553267 7.944170 6.651595 10.084158 9.100923 11.662637 11.326161 2.503967 5.013538 10.979069 12.533250 11.327781 0.000000 5.440961 4.734363 6.820622 3.454579 9.537052 7.243198 7.938444 8.618383 9.210431 11.002117 3.915915 2.177953 11.444993 3.438198 1.096198 2.179716 5.695874 4.972060 5.553116 4.807233 6.653069 7.944040 9.102116 10.084154 11.327603 11.663161 5.013592 2.504028 11.325122 12.532572 10.978608 4.346373 0.000000 6.203351 5.470326 7.696792 3.949672 10.533161 8.503865 8.503486 9.884240 9.883922 12.036986 3.444471 3.444448 12.501465 2.182527 2.182528 1.095891 6.036027 6.036376 5.958774 5.958754 8.178633 8.177910 10.573024 10.572462 12.529302 12.528890 4.348614 4.348616 12.199466 13.607291 12.200561 2.514214 2.514212 0.000000 C16H18 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 0 192.17119999999994 AuxInfo=1/0/N:13,10,16,14,15,11,12,8,9,6,7,2,1,5,4,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:34CCC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s3;s3;s5s6;s5s7;s5;s4;s4;s10;s11;s12;s14s15;s1;s1;s2;s2;s6;s7;s8;s9;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9119259 0.1688993 0.1629642 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= 8778 NPrTT= 44346 LenC2= 7583 LenP2D= 24713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.67D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -619.362517408157 -619.471998760390 -0.109481352233 -619.644283303667 -0.172284543276 -619.643573231600 0.000710072066 -619.645616220253 -0.002042988652 -619.645817445360 -0.000201225107 -619.645828852022 -0.000011406662 -619.645661855946 0.000166996076 -619.645662211099 -0.000000355153 -619.645662204151 0.000000006948 -619.645662519633 -0.000000315481 -619.645662523058 -0.000000003426 -619.645662523848 -0.000000000790 -619.645662523946 -0.000000000098 -619.645662523955 -0.000000000008 -619.645662524 15 6.161820627660e+02 -3.324030765376e+03 1.144616040617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203088. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 3.99D+02 1.08D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 9.42D+01 1.98D+00. 102 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 3.04D-01 5.95D-02. 102 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 5.27D-05 1.22D-03. 60 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 1.89D-08 1.63D-05. 8 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 9.67D-13 7.96D-08. 1 vectors produced by pass 6 Test12= 7.92D-15 1.00D-09 XBig12= 5.05D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 477 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.946 -0.010 164.071 13.189 0.035 93.218 394.760 -0.022 353.431 28.928 0.125 142.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1710.100S 2017-06-20T02:34:31.000+02:00 -9.91078 -9.90712 -9.90681 -9.90331 -9.90328 -9.90207 -9.90071 -9.90069 -9.89853 -9.89850 -9.89806 -9.89805 -9.89797 -9.89756 -9.89665 -9.88347 -0.77717 -0.77223 -0.72515 -0.70005 -0.66981 -0.66743 -0.66674 -0.62991 -0.57910 -0.54703 -0.54383 -0.54099 -0.51708 -0.50579 -0.45530 -0.43830 -0.42564 -0.40715 -0.40663 -0.39883 -0.37694 -0.37668 -0.36920 -0.36634 -0.36585 -0.35332 -0.34912 -0.33915 -0.31966 -0.31256 -0.30991 -0.29819 -0.29730 -0.29335 -0.28849 -0.28178 -0.27975 -0.22220 -0.21974 -0.21686 -0.20261 -0.03719 -0.03454 -0.03252 -0.02434 0.08456 0.08801 0.08955 0.09907 0.10653 0.10935 0.11360 0.11808 0.13281 0.13356 0.14008 0.14466 0.15063 0.15285 0.15848 0.16306 0.16560 0.17141 0.17428 0.17911 0.18059 0.19099 0.19482 0.20754 0.20916 0.21548 0.22969 0.23513 0.24395 0.26235 0.26612 0.26620 0.27255 0.27828 0.28748 0.29590 0.30271 0.30719 0.31882 0.33141 0.33244 0.34035 0.34182 0.34674 0.35775 0.36344 0.36642 0.37269 0.37442 0.37869 0.39151 0.39870 0.40049 0.40491 0.40850 0.41864 0.43032 0.43144 0.43422 0.44252 0.44537 0.45138 0.46008 0.46058 0.47920 0.48585 0.48673 0.51121 0.52589 0.54080 0.56760 0.58569 0.59771 0.60737 0.61535 0.63406 0.63991 0.65344 0.66626 0.68303 0.70652 0.71988 0.75519 0.76226 0.78545 0.79108 0.81254 0.88638 0.91529 0.92016 0.92220 0.92589 0.95416 0.96984 0.98664 0.99591 1.01594 1.03667 1.04516 1.05325 1.08207 1.08950 1.09207 1.10233 1.11961 1.12101 1.14208 1.15682 1.17521 1.18580 1.22882 1.27129 1.30067 1.32380 1.35808 1.39003 1.41820 1.47165 1.51554 22.29637 22.36807 22.52499 22.54264 22.55688 22.58377 22.58771 22.62953 22.64923 22.67093 22.67883 22.68475 22.69802 22.72243 22.78013 22.79672 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.586029 -0.581216 0.516298 0.513832 0.487129 -0.410552 -0.410433 -0.409192 -0.409404 -0.532034 -0.407148 -0.407194 -0.672187 -0.227980 -0.227975 -0.243715 0.222393 0.222377 0.222194 0.222188 0.228104 0.228098 0.227648 0.227654 0.207828 0.207824 0.230249 0.230248 0.221938 0.215078 0.221907 0.222669 0.222675 0.226730 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C C C C C C C C C C C -0.141260 -0.136834 0.516298 0.513832 0.487129 -0.182448 -0.182334 -0.181545 -0.181750 -0.116382 -0.176899 -0.176946 -0.013265 -0.005312 -0.005300 -0.016985 0.00000 1.91058014e-01 -1.55107722e-04 4.95369673e-02 2.52946360e+02 -1.01598273e-02 1.64070550e+02 1.31888130e+01 3.46733262e-02 9.32180148e+01 -17.7012 -8.9076 -4.2807 -0.0006 -0.0002 0.0004 6.0067 24.3662 27.2802 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.1308 24.0406 26.8952 34.8633 39.1202 86.8331 145.0774 207.0426 209.5315 274.0762 286.0585 339.1156 384.2342 403.5881 405.6429 405.9600 455.2786 505.3612 546.7575 598.0940 617.4156 638.5650 702.2655 711.4941 750.9193 758.9376 782.3017 787.3675 801.7990 822.4309 850.9888 853.5271 861.3190 917.1110 953.8339 969.6415 972.0150 975.3955 981.9677 989.9255 992.0773 1003.8072 1013.7434 1026.4612 1043.5544 1063.4346 1076.8545 1117.6034 1142.7499 1171.6123 1186.5565 1189.1861 1214.0067 1216.4822 1219.0190 1242.5414 1264.6535 1265.0462 1313.6448 1318.5056 1319.8957 1327.1257 1380.1157 1382.2554 1388.3046 1409.9596 1439.6905 1471.6201 1472.5683 1473.5136 1483.2235 1487.5003 1488.9463 1507.4022 1582.2039 1592.6094 1613.4143 1623.6891 2976.8339 2983.2091 2984.0352 2992.2077 3030.8240 3034.5958 3058.3292 3075.3243 3081.2221 3104.1743 3105.6695 3112.2061 3112.3792 3126.3493 3129.6650 3133.2398 3141.5124 3160.7071 2.5505 3.6412 3.2762 3.0019 4.2150 4.3858 4.5145 1.1567 4.3409 3.7137 1.8463 2.2735 2.3807 2.8194 2.8341 4.4878 3.9162 3.5813 3.0984 3.2381 6.3656 6.6463 2.3206 2.2307 3.6024 2.0343 1.1705 1.1825 4.6651 1.9330 1.2471 1.2475 2.3834 1.5282 1.3820 2.3606 1.3851 1.3973 1.6515 6.2970 1.3708 3.8627 2.8306 2.1946 1.4611 2.0530 1.4899 1.2803 1.1308 1.0514 1.1157 1.1036 3.1516 2.6518 1.9004 1.2617 1.4623 1.2376 1.5095 1.2405 1.4175 1.2536 6.0938 7.5605 1.1978 2.6716 2.1805 1.0429 1.1182 1.0877 2.1997 1.0984 1.0941 2.6170 6.5451 6.0592 6.1669 6.4790 1.0350 1.0590 1.0597 1.0597 1.1010 1.1017 1.1048 1.1000 1.1012 1.0866 1.0868 1.0881 1.0860 1.0962 1.0905 1.0973 1.0957 1.1014 0.0002 0.0012 0.0014 0.0021 0.0038 0.0195 0.0560 0.0292 0.1123 0.1644 0.0890 0.1540 0.2071 0.2706 0.2748 0.4358 0.4783 0.5389 0.5457 0.6825 1.4297 1.5968 0.6743 0.6653 1.1968 0.6904 0.4221 0.4319 1.7670 0.7703 0.5321 0.5354 1.0418 0.7573 0.7408 1.3077 0.7710 0.7833 0.9383 3.6357 0.7949 2.2932 1.7139 1.3624 0.9375 1.3679 1.0179 0.9422 0.8700 0.8503 0.9255 0.9195 2.7366 2.3121 1.6639 1.1477 1.3779 1.1669 1.5348 1.2706 1.4549 1.3009 6.8386 8.5109 1.3602 3.1292 2.6628 1.3307 1.4287 1.3914 2.8512 1.4319 1.4291 3.5035 9.6536 9.0549 9.4582 10.0638 5.4037 5.5528 5.5594 5.5902 5.9590 5.9773 6.0886 6.1296 6.1595 6.1692 6.1761 6.2095 6.1979 6.3124 6.2929 6.3467 6.3711 6.4830 0.0109 0.0046 0.0094 0.0104 0.2348 0.0097 0.6173 0.0750 0.1220 1.0827 0.0799 0.3452 0.0389 0.0000 0.0006 0.0668 0.6387 11.2700 36.2598 7.2782 0.0617 0.0131 28.0558 28.2187 1.6886 28.7556 2.6707 0.1987 0.9429 47.9749 0.0186 0.0012 15.2940 2.2165 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