Gaussian 09 GINC-KIMIK2123 CBGUSER 000069174 EM64L-G09RevD.01 3-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 228.2032999999999 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8755.inp" -scrdir="/scratch/" chk=000069174.chk nprocshared=8 mem=31GB #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 000069174 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 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 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 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 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 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 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 2 4 20 21 5 6 7 8 9 10 11 7 22 8 23 24 25 12 13 14 26 15 27 17 28 18 29 16 30 16 31 32 19 33 19 34 35 1.4914 1.5173 1.0989 1.099 1.3949 1.3948 1.3948 1.3949 1.447 1.3822 1.3822 1.3949 1.0867 1.3948 1.0868 1.0875 1.0876 1.3949 1.3947 1.3949 1.0859 1.3949 1.0859 1.3949 1.0875 1.3948 1.0875 1.3948 1.0861 1.3949 1.0861 1.086 1.3949 1.086 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|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 4 4 20 1 1 5 7 7 8 1 1 10 2 2 7 2 2 8 3 3 5 3 3 6 3 3 12 4 4 14 4 4 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 1 1 1 1 1 1 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 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 4 20 21 20 21 21 5 6 6 8 9 9 10 11 11 7 22 22 8 23 23 5 24 24 6 25 25 12 13 13 14 26 26 15 27 27 17 28 28 18 29 29 16 30 30 16 31 31 15 32 32 19 33 33 19 34 34 18 35 35 113.4254 110.0472 110.0446 109.4812 109.4778 103.9373 119.9986 119.999 120.0023 120.0036 119.9971 119.9993 119.0786 119.0798 121.8415 120.0019 120.7865 119.2115 119.9957 120.7856 119.2187 119.9934 120.9487 119.0579 120.003 120.9428 119.0542 120.0001 120.0016 119.9983 119.0803 121.4665 119.4532 119.0823 121.4645 119.4532 120.0029 120.9498 119.0473 120.0106 120.9478 119.0416 119.9994 120.0016 119.9991 119.9956 120.0042 120.0002 120.0009 120.0041 119.995 119.9928 120.0142 119.9931 119.9903 120.0164 119.9933 120.0052 120.0006 119.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 20 20 21 21 2 2 20 20 21 21 1 1 6 6 1 1 5 5 8 8 9 9 7 7 9 9 7 7 8 8 1 1 11 11 1 1 10 10 2 2 22 22 2 2 23 23 3 3 13 13 3 3 12 12 4 4 26 26 4 4 27 27 9 9 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 33 33 13 13 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 5 6 5 6 5 6 10 11 10 11 10 11 7 22 7 22 8 23 8 23 5 24 5 24 6 25 6 25 12 13 12 13 14 26 14 26 15 27 15 27 3 24 3 24 3 25 3 25 17 28 17 28 18 29 18 29 16 30 16 30 16 31 16 31 19 33 19 33 19 34 19 34 15 32 15 32 14 32 14 32 18 35 18 35 17 35 17 35 90.0013 -89.9971 -33.0231 146.9785 -146.9808 33.0208 89.9967 -89.9804 -146.6679 33.355 -33.3328 146.6902 -179.9952 0.065 0.0031 -179.9366 179.9938 -0.0547 -0.0045 179.947 -0.0074 179.9839 -179.9623 0.029 0.0059 -179.9776 179.9609 -0.0226 -89.9929 89.9934 90.0522 -89.9616 -179.976 0.0704 0.0004 -179.9532 179.976 -0.0708 -0.0004 179.9528 0.0028 -179.9886 179.9435 -0.0479 0.0 179.9838 -179.9523 0.0315 179.991 -0.0137 0.0047 180.0 -179.9863 0.0076 0.0 179.9939 -0.0018 -179.993 179.9528 -0.0384 0.0017 179.9929 -179.9524 0.0388 -0.0047 179.9939 179.9999 -0.0014 -0.0047 179.9939 -179.9987 -0.0001 0.0031 -179.9947 179.9944 -0.0035 -0.0031 179.9948 -179.9943 0.0036 0.0 -179.9953 -179.9987 0.0061 0.0047 180.0 -179.9939 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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= 10731 NPrTT= 55062 LenC2= 9255 LenP2D= 30143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.18D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00538 0.00879 0.01466 0.01584 0.01635 0.01940 0.01942 0.02144 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02162 0.02190 0.02228 0.02248 0.02276 0.04899 0.06123 0.09773 0.13341 0.14731 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16132 0.21283 0.22000 0.22000 0.22000 0.22002 0.22020 0.22799 0.23001 0.23558 0.24508 0.24986 0.24994 0.24997 0.24999 0.29751 0.33168 0.33793 0.33851 0.35095 0.35103 0.35109 0.35135 0.35192 0.35224 0.35264 0.35267 0.35271 0.35273 0.35275 0.35289 0.35299 0.35583 0.38954 0.42118 0.42184 0.42381 0.42406 0.42689 0.43033 0.45710 0.46466 0.46476 0.46479 0.46479 0.46482 0.46488 0.46501 0.46833 0.47111 0.48420 0.50697 RFO step: Lambda=-2.90649539D-07. 1 2 0.00113735 0.00000041 0.00000028 0.00000019 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 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 D85 D86 D87 D88 2.89180 2.89470 2.09020 2.09020 2.67869 2.67869 2.68123 2.68123 2.83938 2.68006 2.68006 2.66833 2.07346 2.66833 2.07346 2.07116 2.07116 2.68290 2.68285 2.67049 2.07368 2.67049 2.07369 2.67170 2.07117 2.67145 2.07128 2.67230 2.07130 2.67231 2.07130 2.07083 2.67243 2.07123 2.67241 2.07121 2.07103 1.97439 1.90549 1.90549 1.90351 1.90351 1.86849 2.11127 2.11126 2.06048 2.06418 2.10949 2.10949 2.10781 2.10780 2.06746 2.11312 2.08511 2.08495 2.11312 2.08511 2.08495 2.10773 2.08133 2.09412 2.10773 2.08133 2.09412 2.10717 2.10387 2.07214 2.10996 2.08475 2.08847 2.10996 2.08475 2.08847 2.10558 2.08111 2.09649 2.10623 2.08107 2.09588 2.09671 2.09219 2.09428 2.09671 2.09219 2.09428 2.08556 2.09881 2.09881 2.09798 2.09010 2.09510 2.09746 2.09052 2.09521 2.08697 2.09802 2.09820 1.56041 -1.56035 -0.56254 2.59988 -2.59982 0.56260 1.56262 -1.56252 -2.59650 0.56155 -0.56144 2.59660 -3.11768 0.02586 0.00367 -3.13598 3.11769 -0.02583 -0.00367 3.13600 -0.00150 3.13583 -3.13451 0.00282 0.00151 -3.13585 3.13452 -0.00284 -1.57423 1.56736 1.57617 -1.56543 -3.12149 0.02275 0.00403 -3.13492 3.12149 -0.02275 -0.00403 3.13492 -0.00112 -3.13842 3.13853 0.00123 0.00111 3.13844 -3.13856 -0.00123 3.14159 -0.00002 0.00000 3.14158 -3.14158 -0.00001 0.00001 3.14157 -0.00141 -3.13890 3.13753 0.00004 0.00141 3.13889 -3.13753 -0.00005 -0.00001 3.14158 -3.14158 0.00001 -0.00001 3.14158 -3.14158 0.00001 -0.00129 -3.13870 3.13619 -0.00123 0.00129 3.13871 -3.13619 0.00123 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00019 -0.00009 -0.00003 -0.00003 -0.00001 -0.00001 0.00004 0.00004 -0.00012 0.00003 0.00003 0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00006 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00012 0.00000 0.00000 0.00008 0.00008 -0.00005 -0.00005 -0.00005 0.00009 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00003 -0.00005 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 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 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00010 -0.00011 -0.00011 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 0.00004 0.00004 0.00001 -0.00003 0.00001 -0.00003 -0.00004 -0.00004 -0.00001 -0.00001 -0.00007 0.00000 -0.00007 0.00000 0.00001 -0.00004 0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00005 -0.00002 -0.00005 -0.00002 -0.00003 -0.00018 -0.00005 -0.00005 0.00012 0.00012 0.00006 0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00008 0.00008 -0.00015 0.00003 -0.00011 0.00008 0.00003 -0.00011 0.00008 0.00000 -0.00012 0.00012 0.00000 -0.00012 0.00012 0.00003 -0.00003 0.00000 0.00008 -0.00013 0.00005 0.00008 -0.00013 0.00005 -0.00001 -0.00010 0.00011 -0.00002 -0.00010 0.00011 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00007 0.00003 0.00003 0.00002 0.00003 -0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00007 -0.00007 0.00007 -0.00006 0.00006 -0.00007 0.00004 -0.00005 -0.00006 -0.00015 0.00014 0.00005 -0.00004 0.00002 0.00009 0.00015 0.00004 -0.00002 -0.00009 -0.00015 -0.00011 -0.00004 -0.00006 0.00001 0.00011 0.00004 0.00006 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00007 0.00008 0.00016 0.00018 -0.00007 -0.00008 -0.00016 -0.00018 0.00001 -0.00006 -0.00004 -0.00012 -0.00001 0.00006 0.00004 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00008 -0.00006 -0.00009 0.00004 0.00008 0.00006 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00004 -0.00005 0.00008 0.00008 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 -0.00031 -0.00001 -0.00001 0.00001 0.00000 0.00012 0.00012 -0.00027 0.00007 0.00007 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 0.00015 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00008 0.00001 0.00008 0.00001 -0.00006 0.00004 0.00000 0.00005 0.00001 -0.00003 -0.00040 -0.00018 -0.00018 0.00057 0.00057 -0.00037 -0.00022 -0.00022 0.00043 0.00020 -0.00010 -0.00010 -0.00005 -0.00005 0.00009 -0.00023 0.00012 0.00012 -0.00024 0.00012 0.00012 -0.00008 0.00004 0.00004 -0.00008 0.00004 0.00004 0.00002 -0.00013 0.00011 -0.00007 0.00010 -0.00003 -0.00007 0.00010 -0.00003 -0.00006 0.00008 -0.00002 -0.00005 0.00007 -0.00001 0.00004 -0.00005 0.00000 0.00004 -0.00005 0.00001 -0.00003 0.00001 0.00001 -0.00007 0.00012 -0.00005 -0.00009 0.00015 -0.00005 0.00017 -0.00008 -0.00009 -0.00022 0.00016 -0.00054 -0.00016 0.00010 0.00048 -0.00045 0.00032 -0.00055 0.00022 -0.00035 0.00042 0.00015 0.00005 -0.00023 -0.00032 -0.00014 -0.00005 0.00024 0.00032 0.00035 0.00022 0.00008 -0.00005 -0.00034 -0.00023 -0.00007 0.00004 0.00053 0.00053 0.00025 0.00025 0.00056 0.00067 -0.00019 -0.00009 -0.00056 -0.00067 0.00019 0.00008 -0.00007 0.00006 0.00003 0.00016 0.00005 -0.00006 -0.00004 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00017 -0.00009 0.00007 -0.00002 -0.00017 0.00009 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00016 -0.00011 0.00001 -0.00027 -0.00016 0.00011 -0.00001 0.00027 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00065 -0.00042 -0.00012 -0.00012 -0.00003 -0.00003 0.00010 0.00010 -0.00030 0.00011 0.00011 -0.00001 -0.00005 -0.00001 -0.00005 -0.00005 -0.00005 0.00005 0.00015 -0.00007 -0.00003 -0.00006 -0.00003 0.00000 -0.00006 -0.00001 -0.00007 0.00006 -0.00002 0.00006 -0.00002 -0.00010 0.00000 -0.00002 0.00001 -0.00002 -0.00005 -0.00058 -0.00023 -0.00024 0.00068 0.00069 -0.00031 -0.00020 -0.00020 0.00039 0.00019 -0.00009 -0.00009 0.00003 0.00002 -0.00006 -0.00021 0.00001 0.00020 -0.00021 0.00001 0.00019 -0.00008 -0.00008 0.00017 -0.00008 -0.00008 0.00016 0.00005 -0.00016 0.00011 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00008 -0.00002 0.00010 -0.00007 -0.00003 0.00010 0.00007 -0.00008 0.00001 0.00007 -0.00008 0.00001 -0.00010 0.00005 0.00005 -0.00005 0.00014 -0.00009 -0.00008 0.00017 -0.00010 0.00016 -0.00008 -0.00008 -0.00016 0.00009 -0.00047 -0.00022 0.00016 0.00041 -0.00040 0.00027 -0.00060 0.00007 -0.00020 0.00047 0.00011 0.00007 -0.00014 -0.00018 -0.00010 -0.00007 0.00014 0.00018 0.00024 0.00018 0.00002 -0.00003 -0.00023 -0.00020 -0.00001 0.00002 0.00053 0.00053 0.00030 0.00030 0.00063 0.00075 -0.00003 0.00009 -0.00063 -0.00075 0.00003 -0.00009 -0.00005 0.00000 -0.00001 0.00004 0.00004 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00009 -0.00015 -0.00003 0.00003 -0.00009 0.00015 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00008 -0.00020 -0.00004 -0.00032 -0.00008 0.00020 0.00004 0.00032 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 2.89245 2.89429 2.09008 2.09008 2.67866 2.67866 2.68133 2.68133 2.83908 2.68017 2.68017 2.66832 2.07342 2.66832 2.07342 2.07111 2.07111 2.68295 2.68299 2.67043 2.07366 2.67043 2.07366 2.67170 2.07110 2.67143 2.07121 2.67236 2.07128 2.67236 2.07128 2.07074 2.67242 2.07121 2.67241 2.07120 2.07098 1.97381 1.90526 1.90525 1.90420 1.90420 1.86819 2.11107 2.11106 2.06087 2.06436 2.10939 2.10940 2.10783 2.10783 2.06740 2.11291 2.08512 2.08515 2.11292 2.08512 2.08515 2.10765 2.08124 2.09428 2.10765 2.08125 2.09428 2.10722 2.10371 2.07225 2.10997 2.08473 2.08848 2.10997 2.08473 2.08849 2.10551 2.08109 2.09658 2.10616 2.08104 2.09598 2.09678 2.09210 2.09429 2.09678 2.09211 2.09429 2.08546 2.09886 2.09886 2.09793 2.09024 2.09501 2.09738 2.09069 2.09511 2.08713 2.09794 2.09811 1.56026 -1.56026 -0.56301 2.59966 -2.59966 0.56301 1.56222 -1.56225 -2.59710 0.56162 -0.56164 2.59707 -3.11757 0.02593 0.00354 -3.13615 3.11758 -0.02590 -0.00352 3.13618 -0.00127 3.13601 -3.13449 0.00278 0.00128 -3.13605 3.13451 -0.00282 -1.57370 1.56788 1.57648 -1.56513 -3.12086 0.02350 0.00400 -3.13483 3.12086 -0.02350 -0.00400 3.13483 -0.00118 -3.13842 3.13851 0.00127 0.00114 3.13844 -3.13855 -0.00126 3.14159 -0.00003 0.00001 3.14157 -3.14158 -0.00002 0.00000 3.14156 -0.00144 -3.13880 3.13738 0.00002 0.00144 3.13880 -3.13738 -0.00002 -0.00001 3.14157 -3.14158 0.00001 0.00000 3.14157 -3.14157 0.00001 -0.00120 -3.13890 3.13615 -0.00154 0.00120 3.13890 -3.13615 0.00154 0.00000 -3.14159 -3.14158 0.00001 0.00000 -3.14159 -3.14158 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000028 0.006170 0.001137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.341210e-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 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 2 4 20 21 5 6 7 8 9 10 11 7 22 8 23 24 25 12 13 14 26 15 27 17 28 18 29 16 30 16 31 32 19 33 19 34 35 1.5303 1.5318 1.1061 1.1061 1.4175 1.4175 1.4188 1.4188 1.5025 1.4182 1.4182 1.412 1.0972 1.412 1.0972 1.096 1.096 1.4197 1.4197 1.4132 1.0973 1.4132 1.0973 1.4138 1.096 1.4137 1.0961 1.4141 1.0961 1.4141 1.0961 1.0958 1.4142 1.096 1.4142 1.096 1.0959 -DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-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 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 4 4 20 1 1 5 7 7 8 1 1 10 2 2 7 2 2 8 3 3 5 3 3 6 3 3 12 4 4 14 4 4 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 1 1 1 1 1 1 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 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 4 20 21 20 21 21 5 6 6 8 9 9 10 11 11 7 22 22 8 23 23 5 24 24 6 25 25 12 13 13 14 26 26 15 27 27 17 28 28 18 29 29 16 30 30 16 31 31 15 32 32 19 33 33 19 34 34 18 35 35 113.1243 109.1766 109.1765 109.0634 109.0632 107.0568 120.9668 120.966 118.0568 118.2687 120.8647 120.8647 120.7684 120.7683 118.4568 121.0727 119.4681 119.459 121.073 119.4678 119.4591 120.7643 119.2512 119.984 120.764 119.2512 119.9843 120.7321 120.5428 118.7251 120.8919 119.4476 119.6603 120.8919 119.4474 119.6605 120.641 119.2391 120.12 120.6782 119.2364 120.0853 120.1326 119.8734 119.9936 120.1326 119.8736 119.9934 119.4938 120.253 120.2528 120.2057 119.7539 120.0404 120.1756 119.7779 120.0465 119.5744 120.2078 120.2178 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 20 20 21 21 2 2 20 20 21 21 1 1 6 6 1 1 5 5 8 8 9 9 7 7 9 9 7 7 8 8 1 1 11 11 1 1 10 10 2 2 22 22 2 2 23 23 3 3 13 13 3 3 12 12 4 4 26 26 4 4 27 27 9 9 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 33 33 13 13 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 5 6 5 6 5 6 10 11 10 11 10 11 7 22 7 22 8 23 8 23 5 24 5 24 6 25 6 25 12 13 12 13 14 26 14 26 15 27 15 27 3 24 3 24 3 25 3 25 17 28 17 28 18 29 18 29 16 30 16 30 16 31 16 31 19 33 19 33 19 34 19 34 15 32 15 32 14 32 14 32 18 35 18 35 17 35 17 89.405 -89.4015 -32.2314 148.9621 -148.9588 32.2347 89.5317 -89.5257 -148.7683 32.1743 -32.1682 148.7744 -178.6298 1.4814 0.2105 -179.6782 178.6304 -1.4802 -0.21 179.6794 -0.0861 179.6696 -179.5943 0.1614 0.0866 -179.671 179.5948 -0.1628 -90.1965 89.8031 90.308 -89.6923 -178.848 1.3037 0.2308 -179.6175 178.8481 -1.3034 -0.2307 179.6178 -0.0644 -179.8184 179.8243 0.0704 0.0634 179.8192 -179.8261 -0.0702 179.9998 -0.0013 0.0002 179.9991 -179.9993 -0.0008 0.0003 179.9988 -0.081 -179.8455 179.767 0.0025 0.0808 179.8453 -179.7674 -0.0029 -0.0004 179.9992 -179.9992 0.0004 -0.0007 179.9991 -179.9992 0.0006 -0.0737 -179.8345 179.6905 -0.0703 0.0738 179.8346 -179.6904 0.0703 0.0 -179.9997 -179.9996 0.0007 0.0006 -179.9998 -179.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.2032999999999 0.000000 1.491436 0.000000 4.281121 2.789685 0.000000 1.517258 2.515094 5.078781 0.000000 2.500093 1.394905 2.415891 3.345627 0.000000 2.500024 1.394818 2.416042 3.345532 2.416000 0.000000 3.781952 2.416099 1.394786 4.574764 1.394938 2.789873 0.000000 3.781751 2.415865 1.394920 4.574545 2.789652 1.394842 2.416000 0.000000 5.728101 4.236665 1.446980 6.482653 3.739682 3.739787 2.461144 2.461287 0.000000 2.500205 3.327322 5.659429 1.382200 4.385159 3.659495 5.450672 4.885760 7.002389 0.000000 2.500179 3.327161 5.659110 1.382151 3.659385 4.384862 4.885697 5.450183 7.002069 2.415900 0.000000 6.538577 5.080250 2.461296 7.031790 4.568322 4.568749 3.315692 3.316278 1.394918 7.439103 7.438530 0.000000 6.537587 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0.23160 0.52122 0.24429 0.52125 0.24423 0.51899 0.22876 0.51914 0.23021 0.52117 0.24988 0.52118 0.24986 0.52063 0.24717 0.52089 0.24751 0.52091 0.24779 0.52078 0.24674 0.1309 0.0812 0.0005 0.1540 -103.7354 -106.5638 -103.9246 -1.5573 -0.0031 -0.0054 1.0059 -1.8226 0.8167 -1.5573 -0.0031 -0.0054 -74.4233 -12.3738 0.0053 -8.6286 -32.7914 -0.0216 34.7215 4.4663 -0.0035 -0.0107 -8437.2824 -863.8105 -572.6126 -201.2188 -0.1790 23.7673 0.0084 -0.0448 -0.0179 -1456.6103 -1578.0427 -258.8997 -0.0068 0.0256 -22.3861 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 0 228.2032999999999 0.000000 1.530277 0.000000 4.399459 2.869382 0.000000 1.531811 2.555263 5.180021 0.000000 2.565795 1.417500 2.460989 3.407773 0.000000 2.565788 1.417503 2.460984 3.407733 2.430795 0.000000 3.868313 2.463574 1.418845 4.648702 1.412020 2.813308 0.000000 3.868308 2.463578 1.418846 4.648676 2.813314 1.412017 2.435797 0.000000 5.901991 4.371900 1.502533 6.637576 3.839862 3.839859 2.541273 2.541275 0.000000 2.565255 3.406973 5.780640 1.418225 4.476426 3.756845 5.548129 4.984485 7.172176 0.000000 2.565255 3.406921 5.780560 1.418228 3.756828 4.476329 4.984440 5.548031 7.172090 2.437118 0.000000 6.737837 5.245196 2.540365 7.211559 4.698569 4.699179 3.423492 3.424339 1.419728 7.624349 7.623861 0.000000 6.736460 5.234316 2.537954 7.675173 4.688776 4.688164 3.417854 3.417014 1.419701 8.265755 8.266036 2.443071 0.000000 3.868371 4.649822 6.806892 2.463001 5.550014 4.986330 6.555425 6.084594 8.117958 1.413165 2.819763 8.373987 9.313665 0.000000 3.868369 4.649782 6.806823 2.463001 4.986338 5.549916 6.084573 6.555327 8.117882 2.819762 1.413162 8.373542 9.313915 2.443062 0.000000 4.382883 5.165789 7.270363 2.851210 5.768161 5.768101 6.793675 6.793630 8.555774 2.450136 2.450136 8.727797 9.800190 1.414122 1.414124 0.000000 8.132145 6.627122 3.840162 8.624945 6.034948 6.035423 4.698066 4.698685 2.461799 9.014940 9.014510 1.413803 2.822748 9.732422 9.732024 10.074901 0.000000 8.131006 6.618545 3.838727 9.016339 6.027375 6.026904 4.694065 4.693460 2.462115 9.563762 9.563987 2.823462 1.413670 10.552151 10.552356 11.017324 2.444166 0.000000 8.750854 7.220737 4.351395 9.440742 6.604075 6.604077 5.223246 5.223253 2.848863 9.901175 9.901080 2.451645 2.451151 10.744021 10.743934 11.145022 1.414187 1.414177 0.000000 1.106086 2.162673 4.882448 2.162555 2.701936 3.409499 4.090737 4.589906 6.358619 3.407872 2.697832 7.270348 7.084428 4.588066 4.087109 4.863318 8.639355 8.483416 9.180703 0.000000 1.106084 2.162671 4.882438 2.162552 3.409489 2.701936 4.589895 4.090730 6.358608 2.697803 3.407891 7.270635 7.084113 4.087092 4.588077 4.863315 8.639595 8.483153 9.180694 1.778920 0.000000 2.767917 2.177950 3.449211 3.475858 1.097229 3.428206 2.172928 3.910501 4.712929 4.749154 3.460919 5.508523 5.497095 5.725983 4.710050 5.714377 6.798408 6.789181 7.359681 2.504256 3.740465 0.000000 2.767897 2.177949 3.449209 3.475772 3.428203 1.097229 3.910494 2.172927 4.712930 3.460859 4.749028 5.509452 5.496172 4.709960 5.725838 5.714247 6.799163 6.788443 7.359690 3.740471 2.504259 4.339598 0.000000 4.742338 3.453100 2.175799 5.456686 2.177587 3.909305 1.096012 3.429830 2.745549 6.446340 5.566525 3.465439 3.460106 7.370052 6.612320 7.447174 4.562531 4.558604 5.025019 4.793052 5.539611 2.499387 5.006493 0.000000 4.742331 3.453105 2.175800 5.456641 3.909311 2.177587 3.429829 1.096011 2.745552 5.566543 6.446219 3.466920 3.458637 6.612306 7.369918 7.447088 4.563658 4.557502 5.025032 5.539625 4.793049 5.006499 2.499391 4.336360 0.000000 2.765074 3.472310 5.724449 2.178475 4.745770 3.459433 5.721172 4.706960 7.085984 1.097346 3.433073 7.606983 8.097283 2.176232 3.917092 3.441737 8.969630 9.389220 9.782365 3.736835 2.497993 5.201835 2.866388 6.715821 5.125769 0.000000 2.765071 3.472213 5.724299 2.178476 3.459340 4.745641 4.706834 5.721024 7.085822 3.433073 1.097347 7.606104 8.097788 3.917093 2.176232 3.441739 8.968855 9.389621 9.782187 2.498042 3.736866 2.866369 5.201702 5.125661 6.715659 4.341940 0.000000 6.452450 5.046596 2.743461 6.701864 4.563613 4.564718 3.464525 3.465995 2.176462 7.033378 7.032530 1.096014 3.435383 7.641956 7.641174 7.931242 2.180654 3.919476 3.444838 7.050863 7.051394 5.339622 5.341304 3.590551 3.593061 7.098244 7.096740 0.000000 6.449848 5.026450 2.739483 7.561234 4.545641 4.544530 3.454589 3.453121 2.176459 8.220070 8.220640 3.435426 1.096075 9.376483 9.376984 9.909247 3.918822 2.180212 3.444284 6.706257 6.705680 5.318609 5.316926 3.581371 3.578865 8.003748 8.004784 4.339084 0.000000 4.741689 5.457141 7.458940 3.452430 6.447306 5.567972 7.369191 6.611950 8.706895 2.177486 3.915826 8.893534 9.908449 1.096083 3.437948 2.179641 10.211001 11.106537 11.247154 5.537217 4.788441 6.719883 5.127822 8.226763 6.987963 2.502139 5.013156 8.135876 10.004181 0.000000 4.741689 5.457084 7.458832 3.452431 5.567954 6.447186 6.611893 7.369060 8.706772 3.915826 2.177486 8.892791 9.908870 3.437946 1.096083 2.179640 10.210329 11.106885 11.247010 4.788469 5.537236 5.127894 6.719725 6.987942 8.226595 5.013155 2.502143 8.134572 10.005019 4.346219 0.000000 5.478714 6.226030 8.197759 3.947046 6.777178 6.777115 7.741234 7.741186 9.420756 3.444226 3.444224 9.477129 10.708199 2.182220 2.182220 1.095838 10.783456 11.880367 11.918678 5.938685 5.938682 6.700221 6.700087 8.347087 8.346994 4.347366 4.347366 8.612253 10.876799 2.514163 2.514158 0.000000 8.854946 7.387138 4.715628 9.198221 6.802177 6.802922 5.510369 5.511300 3.451324 9.512924 9.512267 2.176744 3.918785 10.099682 10.099062 10.382861 1.096048 3.439053 2.180173 9.399567 9.399964 7.527903 7.529105 5.339888 5.341588 9.509984 9.508806 2.507741 5.014856 10.526621 10.525565 11.003683 0.000000 8.852993 7.373358 4.713476 9.843114 6.790133 6.789393 5.504218 5.503302 3.451672 10.422589 10.423011 3.919489 2.176874 11.470734 11.471119 11.964889 3.439086 1.096038 2.180222 9.143345 9.142920 7.512985 7.511801 5.333843 5.332169 10.204890 10.205652 5.015500 2.507457 12.031810 12.032466 12.856823 4.347451 0.000000 9.846796 8.316675 5.447337 10.525614 7.683941 7.683945 6.294168 6.294177 3.944806 10.967214 10.967117 3.445308 3.444980 11.781798 11.781708 12.171952 2.181882 2.181981 1.095943 10.270294 10.270286 8.413110 8.413123 6.032255 6.032272 10.840412 10.840230 4.351102 4.350712 12.260491 12.260340 12.918275 2.514291 2.514543 0.000000 1.0584057 0.1427636 0.1383348 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= 210 210 210 210 210 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9195 LenP2D= 29729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.24D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -732.305451568342 -732.426472876042 -0.121021307699 -732.596306833902 -0.169833957861 -732.595654774764 0.000652059138 -732.597197105047 -0.001542330284 -732.597542852286 -0.000345747239 -732.597557778616 -0.000014926330 -732.597405755341 0.000152023276 -732.597405915064 -0.000000159724 -732.597406139256 -0.000000224192 -732.597406313822 -0.000000174566 -732.597406329622 -0.000000015800 -732.597406330461 -0.000000000838 -732.597406330634 -0.000000000173 -732.597406330649 -0.000000000015 -732.597406331 15 7.298922115084e+02 -4.123395285473e+03 1.449543219653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082133. IVT= 169580 IEndB= 169580 NGot= 4160749568 MDV= 3854212108 LenX= 3854212108 LenY= 3854162383 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.15144522e-02 3.19276211e-02 1.78518828e-04 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 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 1 1 1 0.013967948 0.013572669 -0.000041097 0.009169695 0.005750727 0.000082106 0.005729236 0.001573353 -0.000092788 -0.024136044 0.031889439 -0.000033138 -0.002877196 -0.001170017 0.007987645 -0.002850635 -0.001172975 -0.008036429 0.003955435 0.000590638 0.012081331 0.003769784 0.000562335 -0.012109979 -0.006548117 -0.002067764 0.000003891 0.007116553 -0.008687359 -0.015688614 0.007143103 -0.008739280 0.015699032 0.000736895 -0.013241432 -0.000008006 -0.006920967 0.011291882 0.000000662 0.003842578 -0.005333851 -0.011898112 0.003854594 -0.005364629 0.011785612 0.008888156 -0.010398533 0.000090248 -0.002976082 -0.010545298 -0.000004306 -0.008585140 0.007019091 -0.000003572 -0.013233362 -0.003988598 0.000005212 0.000307683 0.000514875 0.006332008 0.000296901 0.000488463 -0.006281719 0.004719913 0.001878428 0.004690324 0.004702451 0.001883763 -0.004677643 -0.005332878 -0.001519840 0.003267395 -0.005295228 -0.001511404 -0.003190981 -0.003161624 0.004201750 -0.004662407 -0.003174586 0.004207867 0.004700326 0.006138780 -0.001546579 0.000002019 0.004120291 0.004759112 -0.000000961 0.002628004 -0.002823066 -0.005768206 0.002632781 -0.002837558 0.005780131 0.004560610 -0.005056778 -0.000008005 -0.001513805 -0.006681038 0.000001811 -0.005039557 0.004581913 -0.000001886 -0.006636169 -0.002080306 -0.000001904 0.031889439 0.007208523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -732.612343049745 -732.612396740437 -0.000053690692 -732.612395272357 0.000001468081 -732.612295297932 0.000099974425 -732.612295512109 -0.000000214177 -732.612295629523 -0.000000117413 -732.612295787839 -0.000000158316 -732.612295803558 -0.000000015719 -732.612295803722 -0.000000000164 -732.612295803846 -0.000000000124 -732.612295803834 0.000000000012 -732.612295804 11 7.285765381371e+02 -4.076610373747e+03 1.426911562812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082133. IVT= 169580 IEndB= 169580 NGot= 4160749568 MDV= 3854212108 LenX= 3854212108 LenY= 3854162383 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.17422 0.81413 0.71690 0.77157 0.86448 0.88486 0.94524 0.09283 0.16075 0.31418 1.17443 0.81399 0.75720 0.39350 0.87927 0.77281 0.91683 -0.12399 0.16412 -0.24548 1.17436 0.81391 0.75144 0.46511 0.89144 0.78706 0.91752 -0.09669 0.19828 -0.16824 1.17444 0.81400 0.75889 0.37983 0.81051 0.83842 0.91697 0.07880 -0.03304 -0.23584 1.17439 0.81403 0.75157 0.55047 0.90626 0.77956 0.92623 0.09660 0.23593 0.14305 1.17439 0.81403 0.75157 0.55047 0.90626 0.77957 0.92622 0.09660 0.23600 0.14296 1.17441 0.81399 0.75233 0.55176 0.90547 0.77239 0.92885 0.09217 0.23518 0.15623 1.17441 0.81399 0.75233 0.55177 0.90547 0.77238 0.92886 0.09214 0.23513 0.15630 1.17438 0.81388 0.75280 0.45922 0.90583 0.91695 0.76864 -0.13292 -0.15723 0.23208 1.17440 0.81406 0.75262 0.54758 0.82677 0.85859 0.92520 0.17464 0.14698 0.16198 1.17440 0.81406 0.75262 0.54758 0.82677 0.85856 0.92522 0.17464 0.14681 0.16213 1.17441 0.81402 0.75343 0.54947 0.92963 0.91793 0.75695 0.12413 0.11655 0.24898 1.17441 0.81402 0.75344 0.54851 0.91058 0.93652 0.75753 0.02252 0.21729 0.24998 1.17442 0.81415 0.75602 0.51862 0.81913 0.85134 0.93156 0.15777 0.11415 0.09135 1.17442 0.81415 0.75602 0.51862 0.81913 0.85136 0.93154 0.15776 0.11433 0.09119 1.17442 0.81418 0.75483 0.53374 0.82982 0.86468 0.90866 0.20691 0.18500 -0.03006 1.17442 0.81415 0.75602 0.51786 0.91274 0.93695 0.75190 -0.03073 0.13782 0.24782 1.17442 0.81415 0.75597 0.51776 0.92589 0.92372 0.75208 0.07829 0.02938 0.24790 1.17442 0.81418 0.75503 0.53448 0.93484 0.91187 0.75510 0.12529 -0.01237 0.24796 0.51223 0.27192 0.51224 0.27192 0.51641 0.26136 0.51641 0.26136 0.51518 0.24210 0.51518 0.24210 0.51656 0.26157 0.51656 0.26157 0.51494 0.23938 0.51511 0.24097 0.51626 0.26030 0.51626 0.26030 0.51600 0.25661 0.51603 0.25803 0.51607 0.25818 0.51598 0.25614 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 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 H H H -0.739158 0.497312 0.265805 0.497011 -0.378073 -0.378064 -0.382774 -0.382777 0.266391 -0.382807 -0.382795 -0.385510 -0.384796 -0.228519 -0.228521 -0.242165 -0.218971 -0.219569 -0.240807 0.215846 0.215846 0.222228 0.222227 0.242720 0.242720 0.221874 0.221874 0.245675 0.243923 0.223441 0.223441 0.227386 0.225946 0.225756 0.227885 0.00000 3.36439584e-02 2.96589486e-02 2.15984388e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0855 0.0754 0.0001 0.1140 -103.2606 -106.6091 -104.5083 -1.4526 0.0013 -0.0096 1.5320 -1.8164 0.2844 -1.4526 0.0013 -0.0096 -85.6368 -15.0353 0.0042 -6.9975 -37.1486 -0.0506 37.1841 4.7324 -0.0054 0.0100 -8782.9473 -921.7354 -584.4957 -224.1392 -0.0143 12.4704 -0.0066 -0.1017 0.0094 -1511.2676 -1649.1289 -269.4942 -0.0618 -0.0076 -28.3159 0 -732.6122958 4.848E-9 5.87E-5 1.1390143,-1.3504465,0.2114322,-1.079969,0.0009568,-0.0071026 C01 [X(C19H16)] 0.033644 0.0296589 0.0000216 @ 0.000362377 -0.000039059 0.000000766 -0.000304489 -0.000115054 -0.000001759 -0.000113668 0.000000279 -0.000000531 -0.000095782 0.000059042 0.000000943 0.000082939 0.000026657 0.000064016 0.000084338 0.000027361 -0.000062710 -0.000013164 -0.000019032 0.000052668 -0.000017713 -0.000008769 -0.000051525 0.000137341 -0.000015874 -0.000000224 -0.000011382 -0.000013273 -0.000060239 -0.000011968 -0.000011795 0.000059348 0.000029697 -0.000027107 0.000005272 -0.000015640 0.000078767 -0.000004762 -0.000028705 0.000009321 -0.000006755 -0.000027564 0.000007992 0.000006312 0.000068707 -0.000053197 0.000000680 -0.000003525 -0.000032194 0.000000118 -0.000016270 0.000040492 -0.000000919 0.000012855 0.000003043 0.000000638 -0.000044042 0.000038499 -0.000058067 -0.000043714 0.000038943 0.000057683 0.000000355 -0.000003850 -0.000022518 0.000000221 -0.000004010 0.000022196 0.000000480 -0.000000349 -0.000021756 0.000000859 -0.000000703 0.000021251 0.000016259 -0.000006143 0.000013536 0.000016450 -0.000006063 -0.000013549 -0.000018463 0.000016827 -0.000000138 -0.000003624 -0.000022901 0.000000237 -0.000001142 0.000004200 0.000003724 -0.000001382 0.000004410 -0.000003653 -0.000030264 0.000014186 -0.000000138 -0.000018313 0.000015850 -0.000000223 -0.000008388 -0.000016598 0.000000200 0.000016326 0.000010099 -0.000000119 228.2032999999999 Gaussian 09 GINC-KIMIK2080 CBGUSER 000069174 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C19H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2032999999999 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32207.inp" -scrdir="/scratch/" chk=000069174-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 000069174 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 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 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 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 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 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| 0.000362 0.000059 0.006932 0.001735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.028100e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1188.5099745424 222 520 222 65 65 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 0 228.2032999999999 0.000000 1.530277 0.000000 4.399459 2.869382 0.000000 1.531812 2.555264 5.180021 0.000000 2.565795 1.417499 2.460989 3.407772 0.000000 2.565788 1.417503 2.460984 3.407734 2.430795 0.000000 3.868313 2.463574 1.418844 4.648703 1.412021 2.813308 0.000000 3.868308 2.463578 1.418846 4.648677 2.813314 1.412017 2.435796 0.000000 5.901991 4.371899 1.502533 6.637576 3.839862 3.839859 2.541272 2.541275 0.000000 2.565254 3.406973 5.780640 1.418225 4.476426 3.756846 5.548130 4.984486 7.172176 0.000000 2.565255 3.406921 5.780560 1.418227 3.756828 4.476329 4.984441 5.548031 7.172090 2.437117 0.000000 6.737837 5.245196 2.540365 7.211559 4.698570 4.699178 3.423491 3.424339 1.419728 7.624350 7.623861 0.000000 6.736460 5.234316 2.537954 7.675173 4.688776 4.688163 3.417853 3.417014 1.419701 8.265755 8.266036 2.443071 0.000000 3.868371 4.649822 6.806891 2.463001 5.550014 4.986331 6.555426 6.084595 8.117959 1.413165 2.819763 8.373988 9.313666 0.000000 3.868369 4.649782 6.806823 2.463001 4.986338 5.549916 6.084573 6.555327 8.117882 2.819762 1.413162 8.373542 9.313915 2.443061 0.000000 4.382883 5.165790 7.270363 2.851210 5.768161 5.768102 6.793676 6.793631 8.555775 2.450136 2.450136 8.727797 9.800190 1.414122 1.414124 0.000000 8.132145 6.627122 3.840162 8.624945 6.034949 6.035423 4.698066 4.698685 2.461799 9.014940 9.014510 1.413803 2.822748 9.732422 9.732024 10.074901 0.000000 8.131007 6.618545 3.838728 9.016340 6.027375 6.026903 4.694065 4.693460 2.462115 9.563763 9.563988 2.823462 1.413670 10.552152 10.552356 11.017325 2.444166 0.000000 8.750854 7.220737 4.351395 9.440743 6.604076 6.604077 5.223246 5.223253 2.848864 9.901175 9.901081 2.451645 2.451152 10.744022 10.743934 11.145023 1.414187 1.414178 0.000000 1.106086 2.162674 4.882448 2.162555 2.701936 3.409499 4.090737 4.589906 6.358619 3.407872 2.697831 7.270348 7.084428 4.588066 4.087108 4.863318 8.639355 8.483416 9.180704 0.000000 1.106084 2.162672 4.882437 2.162552 3.409489 2.701936 4.589895 4.090729 6.358608 2.697803 3.407891 7.270635 7.084113 4.087092 4.588077 4.863315 8.639595 8.483153 9.180694 1.778920 0.000000 2.767917 2.177950 3.449211 3.475858 1.097229 3.428206 2.172928 3.910501 4.712929 4.749154 3.460919 5.508523 5.497094 5.725983 4.710050 5.714377 6.798408 6.789181 7.359681 2.504256 3.740465 0.000000 2.767896 2.177948 3.449209 3.475772 3.428203 1.097229 3.910494 2.172927 4.712930 3.460859 4.749027 5.509452 5.496172 4.709960 5.725838 5.714247 6.799163 6.788443 7.359691 3.740471 2.504258 4.339598 0.000000 4.742338 3.453100 2.175799 5.456686 2.177587 3.909305 1.096012 3.429830 2.745548 6.446341 5.566525 3.465439 3.460106 7.370052 6.612320 7.447174 4.562531 4.558604 5.025019 4.793052 5.539611 2.499387 5.006493 0.000000 4.742332 3.453105 2.175800 5.456642 3.909311 2.177587 3.429829 1.096011 2.745552 5.566544 6.446219 3.466920 3.458637 6.612307 7.369919 7.447089 4.563658 4.557501 5.025032 5.539626 4.793049 5.006499 2.499391 4.336360 0.000000 2.765074 3.472310 5.724449 2.178476 4.745770 3.459433 5.721172 4.706960 7.085984 1.097347 3.433073 7.606983 8.097283 2.176232 3.917092 3.441738 8.969630 9.389220 9.782365 3.736836 2.497993 5.201835 2.866387 6.715821 5.125769 0.000000 2.765071 3.472214 5.724299 2.178476 3.459339 4.745641 4.706835 5.721024 7.085822 3.433072 1.097347 7.606105 8.097788 3.917093 2.176232 3.441739 8.968855 9.389621 9.782188 2.498042 3.736866 2.866370 5.201702 5.125661 6.715659 4.341940 0.000000 6.452450 5.046596 2.743461 6.701865 4.563614 4.564718 3.464525 3.465995 2.176462 7.033379 7.032531 1.096014 3.435383 7.641957 7.641175 7.931243 2.180653 3.919475 3.444838 7.050864 7.051394 5.339622 5.341304 3.590551 3.593062 7.098245 7.096741 0.000000 6.449848 5.026450 2.739483 7.561234 4.545642 4.544530 3.454588 3.453121 2.176459 8.220070 8.220640 3.435425 1.096075 9.376484 9.376983 9.909247 3.918822 2.180212 3.444284 6.706257 6.705680 5.318609 5.316926 3.581371 3.578864 8.003748 8.004784 4.339083 0.000000 4.741690 5.457141 7.458940 3.452430 6.447306 5.567973 7.369192 6.611951 8.706895 2.177487 3.915826 8.893534 9.908449 1.096083 3.437948 2.179641 10.211001 11.106538 11.247155 5.537217 4.788441 6.719883 5.127822 8.226763 6.987964 2.502140 5.013156 8.135877 10.004182 0.000000 4.741690 5.457084 7.458832 3.452431 5.567955 6.447187 6.611894 7.369061 8.706772 3.915826 2.177487 8.892792 9.908870 3.437946 1.096083 2.179640 10.210329 11.106886 11.247010 4.788469 5.537237 5.127894 6.719726 6.987942 8.226595 5.013156 2.502143 8.134573 10.005019 4.346219 0.000000 5.478714 6.226031 8.197759 3.947046 6.777178 6.777116 7.741235 7.741187 9.420757 3.444226 3.444225 9.477130 10.708200 2.182220 2.182220 1.095838 10.783456 11.880368 11.918679 5.938685 5.938683 6.700222 6.700087 8.347087 8.346994 4.347367 4.347366 8.612254 10.876800 2.514163 2.514158 0.000000 8.854947 7.387138 4.715629 9.198221 6.802177 6.802922 5.510369 5.511300 3.451324 9.512925 9.512267 2.176744 3.918784 10.099683 10.099063 10.382862 1.096048 3.439053 2.180173 9.399567 9.399964 7.527903 7.529106 5.339888 5.341588 9.509984 9.508806 2.507741 5.014856 10.526622 10.525566 11.003683 0.000000 8.852993 7.373357 4.713477 9.843114 6.790133 6.789392 5.504218 5.503302 3.451672 10.422589 10.423011 3.919488 2.176874 11.470734 11.471118 11.964889 3.439087 1.096038 2.180222 9.143345 9.142920 7.512985 7.511801 5.333843 5.332168 10.204890 10.205652 5.015499 2.507457 12.031810 12.032466 12.856823 4.347451 0.000000 9.846797 8.316675 5.447338 10.525614 7.683941 7.683944 6.294167 6.294176 3.944806 10.967214 10.967117 3.445307 3.444980 11.781798 11.781708 12.171952 2.181882 2.181981 1.095942 10.270294 10.270286 8.413110 8.413122 6.032255 6.032271 10.840411 10.840230 4.351102 4.350712 12.260491 12.260341 12.918275 2.514290 2.514543 0.000000 C19H16 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 0 228.2032999999999 1.0584058 0.1427636 0.1383348 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9195 LenP2D= 29729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.24D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -732.352972355695 -732.460044869880 -0.107072514185 -732.609289547120 -0.149244677240 -732.605056046606 0.004233500514 -732.612035568895 -0.006979522288 -732.612369529588 -0.000333960693 -732.612397851719 -0.000028322131 -732.612401005976 -0.000003154257 -732.612296909568 0.000104096407 -732.612297310998 -0.000000401430 -732.612297266408 0.000000044590 -732.612297361931 -0.000000095523 -732.612297369314 -0.000000007383 -732.612297369485 -0.000000000171 -732.612297369536 -0.000000000051 -732.612297369551 -0.000000000015 -732.612297370 16 7.285765369167e+02 -4.076610363929e+03 1.426911555100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922967. 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= 24753 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= 1.02D-14 1.00D-09 XBig12= 4.23D+02 9.60D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 7.16D+01 1.66D+00. 105 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 3.44D-01 6.15D-02. 105 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 8.50D-05 1.02D-03. 75 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 4.32D-08 2.43D-05. 11 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 6.73D-12 2.61D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.72D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 509 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.137 -8.447 162.160 -0.002 0.035 159.215 415.008 -21.766 319.041 -0.008 0.122 341.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2543.300S Sat Jun 3 14:15:47 2017 -9.91511 -9.91490 -9.91460 -9.91279 -9.90572 -9.90559 -9.90552 -9.90517 -9.90464 -9.90461 -9.90401 -9.90385 -9.90365 -9.90363 -9.90333 -9.90292 -9.90291 -9.90255 -9.90253 -0.78743 -0.77685 -0.76648 -0.71935 -0.68898 -0.67286 -0.67197 -0.67083 -0.65590 -0.61154 -0.55155 -0.55008 -0.54271 -0.53976 -0.52487 -0.51119 -0.47048 -0.45786 -0.43633 -0.42167 -0.40854 -0.40597 -0.40081 -0.39617 -0.39310 -0.37250 -0.37205 -0.37070 -0.36864 -0.36609 -0.33736 -0.33297 -0.31892 -0.31891 -0.31105 -0.30245 -0.29693 -0.29494 -0.29307 -0.28787 -0.22738 -0.22399 -0.22129 -0.22077 -0.22044 -0.21010 -0.04607 -0.04243 -0.03630 -0.03556 -0.02585 -0.02557 0.07709 0.08715 0.09566 0.09743 0.10045 0.10724 0.11333 0.12793 0.13085 0.13252 0.13931 0.14211 0.14270 0.14996 0.15423 0.15628 0.15800 0.15997 0.16583 0.18228 0.18816 0.20384 0.20757 0.21414 0.21625 0.21951 0.22610 0.23337 0.25804 0.26497 0.27228 0.27263 0.27553 0.28207 0.28966 0.29923 0.30432 0.30453 0.31317 0.31536 0.31745 0.32247 0.32675 0.34550 0.34794 0.35344 0.35894 0.36163 0.36585 0.36610 0.37202 0.38045 0.38402 0.38690 0.39476 0.39621 0.39760 0.40071 0.40472 0.40844 0.41258 0.41872 0.42897 0.43242 0.43708 0.44335 0.45047 0.45313 0.45382 0.46796 0.48158 0.49548 0.50230 0.50957 0.51989 0.53951 0.55225 0.55884 0.58253 0.60047 0.60445 0.61290 0.61756 0.62725 0.62760 0.63820 0.65578 0.65645 0.66920 0.67425 0.68754 0.69745 0.70173 0.74120 0.75105 0.76182 0.81566 0.81953 0.83616 0.87893 0.89983 0.91322 0.91808 0.91866 0.92952 0.94650 0.96948 0.98119 0.99906 1.00478 1.02821 1.02881 1.03486 1.04682 1.08254 1.10072 1.11291 1.13746 1.15508 1.15845 1.17593 1.19780 1.20193 1.23950 1.27119 1.31278 1.31349 1.35173 1.36453 1.47650 1.49492 1.51955 22.26107 22.33913 22.43425 22.53024 22.55280 22.55484 22.55511 22.57619 22.60366 22.63800 22.65987 22.66940 22.66983 22.67158 22.68526 22.71487 22.77128 22.78003 22.80387 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 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 H H H -0.739162 0.497317 0.265811 0.497011 -0.378076 -0.378068 -0.382776 -0.382779 0.266388 -0.382806 -0.382793 -0.385512 -0.384796 -0.228519 -0.228521 -0.242167 -0.218969 -0.219570 -0.240808 0.215847 0.215846 0.222229 0.222228 0.242720 0.242721 0.221874 0.221874 0.245676 0.243924 0.223441 0.223441 0.227387 0.225946 0.225757 0.227886 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 C C C C C C C C C C C C C C C C C C C -0.307469 0.497317 0.265811 0.497011 -0.155847 -0.155840 -0.140056 -0.140059 0.266388 -0.160932 -0.160920 -0.139836 -0.140872 -0.005078 -0.005080 -0.014780 0.006977 0.006187 -0.012921 0.00000 -3.37079583e-02 -2.95758415e-02 2.86361623e-05 2.68136955e+02 -8.44722549e+00 1.62160254e+02 -1.68261027e-03 3.50829778e-02 1.59215360e+02 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