Gaussian 09 GINC-KIMIK2063 CBGUSER 000033041 EM64L-G09RevD.01 2-May-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 210.1665999999999 0 1 AuxInfo=1/0/N:8,9,15,13,14,16,10,11,12,5,4,17,6,7,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:36ONCCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s5;s2;s2;s6;s6;s7;s10;s11;s13s14;s12;s1s16;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4311.inp" -scrdir="/scratch/" chk=000033041.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 000033041 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 16 14 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 1 15.9949146 14.0030740 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 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 7 17 3 8 9 4 6 18 5 19 20 7 21 22 10 11 12 23 24 25 26 27 28 13 29 14 30 16 31 15 32 15 33 34 17 35 36 1.3416 1.3589 1.4685 1.4604 1.4603 1.5435 1.5172 1.101 1.5362 1.0987 1.0935 1.5089 1.095 1.0964 1.3822 1.3821 1.3488 1.0928 1.0972 1.0971 1.0977 1.0965 1.0948 1.395 1.0859 1.3949 1.0857 1.4152 1.0804 1.3948 1.0861 1.3948 1.0862 1.086 1.3755 1.0803 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 7 3 3 8 2 2 2 4 4 6 3 3 3 5 5 19 4 4 4 7 7 21 3 3 10 1 1 5 2 2 2 23 23 24 2 2 2 26 26 27 6 6 13 6 6 14 7 7 16 10 10 15 11 11 15 13 13 14 12 12 17 1 1 16 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 17 8 9 9 4 6 18 6 18 18 5 19 20 19 20 20 7 21 22 21 22 22 10 11 11 5 12 12 23 24 25 24 25 25 26 27 28 27 28 28 13 29 29 14 30 30 16 31 31 15 32 32 15 33 33 14 34 34 17 35 35 16 36 36 105.108 110.2293 110.2451 110.6959 109.2006 110.5093 108.2847 113.2592 107.5434 107.8791 112.7689 110.5098 111.6181 109.4613 105.3009 106.8979 111.3868 110.6899 110.3544 107.9497 108.5992 107.7437 119.0742 119.0697 121.8562 114.7816 113.3042 131.9142 114.9914 111.8319 109.7876 107.8675 104.6223 107.24 110.2783 113.1163 112.0186 106.8898 103.8161 110.1939 119.0687 121.5772 119.3534 119.0692 122.893 118.007 104.9055 127.5778 127.5167 120.0006 119.9994 119.9999 120.0074 120.0206 119.9702 119.9978 119.9973 120.0048 106.1174 127.6087 126.2739 110.5649 115.6386 133.7965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 7 7 8 8 8 9 9 9 3 3 3 9 9 9 3 3 3 8 8 8 2 2 2 6 6 6 18 18 18 2 2 4 4 18 18 3 3 3 19 19 19 20 20 20 4 4 21 21 22 22 3 3 11 11 3 3 10 10 1 1 5 5 6 6 29 29 6 6 30 30 7 7 31 31 10 10 32 32 11 11 33 33 12 12 35 35 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 7 7 17 17 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 5 12 16 36 4 6 18 4 6 18 23 24 25 23 24 25 26 27 28 26 27 28 5 19 20 5 19 20 5 19 20 10 11 10 11 10 11 7 21 22 7 21 22 7 21 22 1 12 1 12 1 12 13 29 13 29 14 30 14 30 16 31 16 31 15 32 15 32 15 33 15 33 17 35 17 35 14 34 14 34 13 34 13 34 1 36 1 36 -179.9959 -0.0047 0.0122 -179.992 174.7812 -59.9986 57.9589 52.2775 177.4976 -64.5449 63.5629 -59.9004 -178.8108 -174.1987 62.3379 -56.5724 166.6321 46.996 -78.2783 44.4029 -75.2331 159.4926 -173.116 64.0101 -54.8102 63.2764 -59.5975 -178.4178 -55.8245 -178.6984 62.4813 147.0938 -32.8888 -90.0196 89.9979 28.888 -151.0946 176.0861 -63.8017 55.3798 -60.4566 59.6557 178.8372 54.1435 174.2558 -66.5627 -57.7207 122.2901 -179.4375 0.5733 64.0098 -115.9794 -179.9902 -0.2918 -0.0081 179.6902 179.9839 -2.0777 0.0018 177.9403 -0.0043 179.9969 179.985 -0.0138 0.0026 179.9666 -179.7026 0.2614 0.01 179.5337 -178.0293 1.4944 0.0114 179.9983 -179.9898 -0.0029 0.0091 -179.9002 -179.9549 0.1358 -0.0155 179.8938 -179.5394 0.3699 -0.0149 179.9904 179.998 0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8954 LenP2D= 29316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.22D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00343 0.00382 0.00538 0.00771 0.00894 0.01045 0.01594 0.01678 0.02101 0.02136 0.02157 0.02158 0.02166 0.02188 0.02221 0.02242 0.02277 0.02310 0.02362 0.02379 0.02519 0.02558 0.03552 0.04008 0.04625 0.04795 0.05272 0.05610 0.06620 0.07047 0.07156 0.07515 0.07558 0.08320 0.09456 0.12231 0.12894 0.14467 0.15754 0.15959 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16015 0.16025 0.16071 0.16178 0.17589 0.17972 0.21662 0.21902 0.21997 0.22023 0.22486 0.23156 0.23715 0.24134 0.25204 0.27229 0.28772 0.29077 0.30353 0.31801 0.32569 0.33552 0.33730 0.33825 0.33930 0.34002 0.34041 0.34145 0.34267 0.34343 0.34485 0.34739 0.35163 0.35257 0.35271 0.35297 0.35321 0.35913 0.35965 0.36073 0.36502 0.38308 0.40271 0.40921 0.42409 0.43197 0.45321 0.46285 0.46414 0.48127 0.48901 0.49385 0.52335 0.55907 RFO step: Lambda=-1.78776379D-07. 1 2 3 0.00214801 0.00000253 0.00000000 0.00000169 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.68097 2.66357 2.82575 2.80062 2.79630 2.94067 2.89662 2.12648 2.93407 2.09132 2.08614 2.83045 2.08580 2.09776 2.67500 2.68129 2.61955 2.08263 2.11635 2.08725 2.08711 2.11638 2.08166 2.67383 2.07395 2.66766 2.07088 2.74232 2.05690 2.67097 2.07133 2.67618 2.07161 2.07114 2.61264 2.05673 2.05285 1.86548 1.94809 1.99810 1.92937 1.94210 1.92033 1.92307 1.92504 1.86882 1.88296 1.96852 1.90152 1.91769 1.91540 1.87953 1.87910 1.97351 1.92521 1.89916 1.88637 1.91479 1.86153 2.11448 2.09419 2.07392 2.03829 1.89936 2.34552 1.92211 1.97108 1.90935 1.88531 1.88748 1.88638 1.89483 1.97904 1.93890 1.88114 1.87535 1.89102 2.10766 2.08468 2.09083 2.10495 2.06911 2.10875 1.87897 2.19197 2.21224 2.09532 2.09279 2.09507 2.09817 2.09257 2.09244 2.08634 2.09797 2.09885 1.86442 2.21513 2.20363 1.91655 2.01869 2.34794 -3.13614 -0.00048 0.00080 -3.14125 3.07992 -1.06426 1.00977 0.87157 3.01058 -1.19857 0.98880 -1.12048 3.06104 -3.04902 1.12488 -0.97678 3.08565 0.99556 -1.13906 0.86766 -1.22244 2.92614 3.10332 0.97196 -1.08278 0.96703 -1.16433 3.06412 -1.07744 3.07439 1.01965 2.28832 -0.89087 -1.84583 1.25816 0.18985 -2.98934 3.03463 -1.13401 0.90240 -1.12503 0.98951 3.02593 0.91575 3.03029 -1.21648 -1.06249 2.08696 3.08433 -0.04941 1.06097 -2.07276 3.10059 -0.04790 -0.00384 3.13086 -3.10211 0.06852 0.00276 -3.10980 0.00000 3.14070 3.13418 -0.00830 0.00071 3.13773 -3.13397 0.00305 0.00145 -3.13651 3.11334 -0.02462 0.00049 -3.14152 -3.14020 0.00098 0.00353 3.13903 -3.13348 0.00202 -0.00461 -3.14010 3.13335 -0.00214 -0.00080 3.14138 3.14120 0.00020 -0.00001 -0.00008 0.00006 0.00003 0.00003 -0.00010 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00006 0.00000 0.00000 0.00006 -0.00004 0.00002 0.00002 0.00001 0.00005 -0.00002 -0.00006 0.00002 0.00000 -0.00005 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00004 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-0.00011 0.00013 0.00006 -0.00010 0.00004 -0.00007 0.00006 0.00001 0.00006 -0.00002 -0.00004 -0.00010 0.00040 -0.00030 -0.00030 0.00006 -0.00030 -0.00014 -0.00101 -0.00117 -0.00131 -0.00103 -0.00119 -0.00133 -0.00056 -0.00039 -0.00037 -0.00051 -0.00034 -0.00033 0.00083 0.00078 0.00083 0.00108 0.00104 0.00108 -0.00040 -0.00015 -0.00024 -0.00037 -0.00011 -0.00020 -0.00025 0.00001 -0.00009 0.00162 0.00156 0.00168 0.00162 0.00174 0.00168 0.00181 0.00181 0.00202 0.00161 0.00161 0.00182 0.00165 0.00165 0.00186 -0.00333 -0.00380 -0.00321 -0.00368 -0.00357 -0.00404 -0.00015 -0.00017 -0.00010 -0.00011 0.00000 0.00008 -0.00006 0.00002 0.00018 0.00009 0.00063 0.00054 0.00012 0.00034 0.00013 0.00035 0.00020 0.00024 0.00012 0.00016 -0.00036 -0.00018 -0.00027 -0.00009 0.00002 -0.00030 -0.00020 -0.00052 -0.00018 0.00014 -0.00022 0.00010 0.00041 0.00020 0.00023 0.00003 2.68103 2.66328 2.82590 2.80058 2.79633 2.94039 2.89676 2.12651 2.93409 2.09131 2.08617 2.83048 2.08579 2.09775 2.67505 2.68123 2.61961 2.08268 2.11650 2.08725 2.08715 2.11651 2.08170 2.67377 2.07400 2.66763 2.07088 2.74242 2.05689 2.67097 2.07133 2.67615 2.07162 2.07114 2.61255 2.05672 2.05288 1.86574 1.94771 1.99827 1.92952 1.94226 1.92033 1.92302 1.92483 1.86900 1.88287 1.96839 1.90151 1.91781 1.91527 1.87966 1.87913 1.97327 1.92516 1.89910 1.88653 1.91478 1.86176 2.11443 2.09436 2.07380 2.03829 1.89913 2.34575 1.92208 1.97098 1.90952 1.88525 1.88757 1.88632 1.89482 1.97913 1.93891 1.88113 1.87535 1.89093 2.10776 2.08474 2.09067 2.10499 2.06911 2.10871 1.87897 2.19206 2.21215 2.09531 2.09268 2.09519 2.09823 2.09247 2.09248 2.08628 2.09803 2.09886 1.86448 2.21511 2.20360 1.91646 2.01909 2.34764 -3.13643 -0.00042 0.00051 -3.14139 3.07890 -1.06543 1.00846 0.87054 3.00939 -1.19991 0.98824 -1.12087 3.06067 -3.04953 1.12454 -0.97711 3.08648 0.99634 -1.13823 0.86874 -1.22140 2.92722 3.10291 0.97182 -1.08302 0.96666 -1.16444 3.06391 -1.07769 3.07440 1.01956 2.28994 -0.88931 -1.84415 1.25979 0.19159 -2.98766 3.03644 -1.13220 0.90442 -1.12342 0.99112 3.02775 0.91740 3.03194 -1.21462 -1.06582 2.08316 3.08112 -0.05309 1.05740 -2.07681 3.10043 -0.04807 -0.00394 3.13075 -3.10211 0.06860 0.00270 -3.10978 0.00018 3.14079 3.13481 -0.00777 0.00083 3.13806 -3.13383 0.00340 0.00165 -3.13627 3.11346 -0.02446 0.00013 3.14149 -3.14046 0.00089 0.00356 3.13873 -3.13368 0.00150 -0.00479 -3.13996 3.13313 -0.00204 -0.00040 3.14158 3.14143 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000020 0.007915 0.002148 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.234398e-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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 7 17 3 8 9 4 6 18 5 19 20 7 21 22 10 11 12 23 24 25 26 27 28 13 29 14 30 16 31 15 32 15 33 34 17 35 36 1.4187 1.4095 1.4953 1.482 1.4797 1.5561 1.5328 1.1253 1.5526 1.1067 1.1039 1.4978 1.1038 1.1101 1.4155 1.4189 1.3862 1.1021 1.1199 1.1045 1.1045 1.1199 1.1016 1.4149 1.0975 1.4117 1.0959 1.4512 1.0885 1.4134 1.0961 1.4162 1.0963 1.096 1.3825 1.0884 1.0863 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 7 3 3 8 2 2 2 4 4 6 3 3 3 5 5 19 4 4 4 7 7 21 3 3 10 1 1 5 2 2 2 23 23 24 2 2 2 26 26 27 6 6 13 6 6 14 7 7 16 10 10 15 11 11 15 13 13 14 12 12 17 1 1 16 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 17 8 9 9 4 6 18 6 18 18 5 19 20 19 20 20 7 21 22 21 22 22 10 11 11 5 12 12 23 24 25 24 25 25 26 27 28 27 28 28 13 29 29 14 30 30 16 31 31 15 32 32 15 33 33 14 34 34 17 35 35 16 36 36 106.8841 111.6173 114.4826 110.5446 111.2739 110.0269 110.1839 110.2965 107.0755 107.8856 112.7876 108.9493 109.8757 109.7443 107.6893 107.6646 113.074 110.3066 108.8139 108.0809 109.7092 106.6578 121.1506 119.9881 118.827 116.7855 108.825 134.3883 110.1288 112.9346 109.3974 108.0202 108.1448 108.0816 108.5657 113.3907 111.0909 107.7812 107.4495 108.3475 120.7598 119.4431 119.7959 120.6045 118.5515 120.8227 107.657 125.5908 126.7521 120.0528 119.9082 120.0385 120.2164 119.8954 119.8878 119.5387 120.205 120.2555 106.8234 126.9177 126.2589 109.8105 115.6624 134.5271 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 17 7 7 8 8 8 9 9 9 3 3 3 9 9 9 3 3 3 8 8 8 2 2 2 6 6 6 18 18 18 2 2 4 4 18 18 3 3 3 19 19 19 20 20 20 4 4 21 21 22 22 3 3 11 11 3 3 10 10 1 1 5 5 6 6 29 29 6 6 30 30 7 7 31 31 10 10 32 32 11 11 33 33 12 12 35 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 7 7 17 17 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 5 12 16 36 4 6 18 4 6 18 23 24 25 23 24 25 26 27 28 26 27 28 5 19 20 5 19 20 5 19 20 10 11 10 11 10 11 7 21 22 7 21 22 7 21 22 1 12 1 12 1 12 13 29 13 29 14 30 14 30 16 31 16 31 15 32 15 32 15 33 15 33 17 35 17 35 14 34 14 34 13 34 13 34 1 36 1 -179.6874 -0.0274 0.0461 -179.9806 176.4662 -60.9778 57.8557 49.9372 172.4932 -68.6732 56.6542 -64.199 175.3848 -174.6959 64.4509 -55.9653 176.7948 57.0412 -65.2631 49.7132 -70.0404 167.6553 177.807 55.6894 -62.0386 55.4065 -66.7111 175.5609 -61.7327 176.1497 58.4217 131.1108 -51.0432 -105.7584 72.0875 10.8776 -171.2764 173.8717 -64.9742 51.7039 -64.4593 56.6948 173.3729 52.4689 173.623 -69.6989 -60.8763 119.574 176.7189 -2.8308 60.7892 -118.7605 177.6506 -2.7445 -0.2199 179.3851 -177.7378 3.9258 0.158 -178.1784 -0.0003 179.9489 179.575 -0.4758 0.0405 179.7786 -179.5631 0.175 0.0831 -179.7088 178.3814 -1.4105 0.0284 180.0044 -179.92 0.056 0.2025 179.8534 -179.5352 0.1157 -0.264 -179.9147 179.528 -0.1227 -0.046 179.9878 179.9778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:8,9,15,13,14,16,10,11,12,5,4,17,6,7,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:36ONCCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s5;s2;s2;s6;s6;s7;s10;s11;s13s14;s12;s1s16;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.171191 0.000000 4.352028 1.468496 0.000000 2.931385 2.455592 1.543545 0.000000 2.402847 3.834015 2.564693 1.536160 0.000000 5.308021 2.453479 1.517194 2.556162 3.108982 0.000000 1.341627 4.963830 3.897706 2.515339 1.508865 4.512972 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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AuxInfo=1/0/N:8,9,15,13,14,16,10,11,12,5,4,17,6,7,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:36ONCCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s5;s2;s2;s6;s6;s7;s10;s11;s13s14;s12;s1s16;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.417814 0.000000 4.472260 1.495322 0.000000 3.069548 2.519145 1.556137 0.000000 2.484232 3.907334 2.589183 1.552642 0.000000 5.340757 2.481015 1.532827 2.534941 3.001823 0.000000 1.418710 5.063092 3.925446 2.544997 1.497812 4.430829 0.000000 6.733495 1.482026 2.462770 3.844494 5.051557 2.938133 6.346019 0.000000 5.239010 1.479738 2.501911 2.923755 4.406023 3.829937 5.269022 2.434181 0.000000 5.891616 3.659525 2.568688 3.524972 3.465329 1.415549 4.921764 3.769083 4.955840 0.000000 6.018644 2.982959 2.556734 3.205551 3.767188 1.418879 4.988837 3.450493 4.355237 2.440052 0.000000 2.281116 6.215711 5.106371 3.725618 2.658909 5.367676 1.386207 7.517870 6.476372 5.805139 5.678640 0.000000 6.957230 4.828526 3.870894 4.710667 4.484547 2.460597 5.827181 4.798293 6.214330 1.414930 2.823472 6.475390 0.000000 7.063205 4.333267 3.859282 4.473084 4.719905 2.458756 5.882239 4.547901 5.742019 2.820214 1.411663 6.360854 2.444784 0.000000 7.485744 5.104746 4.378922 5.101255 5.027695 2.846745 6.259049 5.129969 6.548875 2.450072 2.451646 6.732827 1.413418 1.416175 0.000000 2.284513 7.141611 6.148799 4.665987 3.778693 6.632856 2.290809 8.509471 7.136811 7.121846 6.982053 1.451175 7.876677 7.749015 8.168931 0.000000 1.409499 6.703047 5.806623 4.333003 3.671381 6.583772 2.271779 8.067369 6.462782 7.128629 7.118311 2.275677 8.086545 8.075661 8.522480 1.382550 0.000000 4.539159 2.159494 1.125287 2.171678 2.817348 2.162245 4.163921 2.714435 2.851069 2.623352 3.457528 5.450688 4.035384 4.619038 4.853933 6.418625 5.938174 0.000000 3.479464 2.726719 2.182834 1.106677 2.190063 2.821594 2.839706 4.131308 3.154903 4.016607 2.970775 3.720088 5.011349 4.215001 5.095631 4.667968 4.522955 3.089277 0.000000 2.681288 2.789898 2.192789 1.103936 2.161250 3.491122 2.713918 4.142807 2.606488 4.428072 4.218105 3.983066 5.699680 5.534665 6.168483 4.611163 3.969471 2.486236 1.784614 0.000000 3.392236 4.237801 2.883902 2.195099 1.103757 2.697943 2.118468 5.256088 5.023833 3.000530 3.251730 2.811113 3.742693 3.945576 4.160632 4.167259 4.388341 3.259815 2.511263 3.082159 0.000000 2.777058 4.169262 2.758784 2.180523 1.110089 3.229303 2.144113 5.113057 4.637134 3.331049 4.298841 3.338537 4.440301 5.204977 5.267953 4.318537 4.036470 2.526561 3.095550 2.547212 1.775680 0.000000 7.154603 2.129585 2.690797 4.159045 5.175800 2.537062 6.561424 1.102080 3.393108 3.201045 2.882494 7.640490 3.994920 3.740190 4.227840 8.764883 8.477227 3.025799 4.376546 4.700305 5.149924 5.255991 0.000000 6.858802 2.178115 2.801025 4.214033 5.277131 3.418254 6.591889 1.119925 2.773725 3.931323 4.244646 7.853534 5.049185 5.293557 5.642620 8.794886 8.241068 2.578131 4.742077 4.367973 5.584626 5.104286 1.797901 0.000000 7.492793 2.122188 3.415243 4.638565 5.971275 3.903027 7.180408 1.104523 2.645293 4.806519 4.146983 8.326182 5.736307 5.191218 5.906577 9.258473 8.783488 3.744066 4.763585 4.829104 6.198649 6.111983 1.786818 1.800570 0.000000 6.258860 2.109532 3.435262 3.958514 5.471957 4.589173 6.312788 2.583121 1.104451 5.738028 4.923896 7.473933 6.916668 6.252603 7.141104 8.104247 7.426241 3.807063 4.024823 3.665021 6.030617 5.730950 3.590061 2.996210 2.308716 0.000000 5.154683 2.181677 2.803328 3.241492 4.527652 4.250698 5.373601 2.825585 1.119940 5.149744 5.053877 6.680268 6.501126 6.421566 7.049506 7.252594 6.425475 2.699919 3.776473 2.703929 5.280052 4.508768 3.838948 2.706216 3.157347 1.797093 0.000000 4.584220 2.139206 2.822564 2.630804 4.119795 4.162348 4.710534 3.392759 1.101568 5.378070 4.550681 5.828521 6.614806 5.956628 6.862707 6.364035 5.687144 3.329001 2.650641 2.130451 4.811859 4.535057 4.232517 3.822737 3.601887 1.778457 1.801222 0.000000 5.761450 3.948712 2.771436 3.716645 3.516780 2.176137 4.956588 3.994311 5.058673 1.097485 3.435073 5.955789 2.179397 3.917671 3.442805 7.177405 7.044802 2.358941 4.454295 4.434105 3.286556 3.036541 3.613060 3.850845 5.085712 5.900309 5.009495 5.540123 0.000000 5.991061 2.731437 2.734364 3.153555 4.031617 2.168050 5.078993 3.416707 3.933030 3.426707 1.095860 5.745089 3.918980 2.186092 3.449572 6.937913 7.030366 3.802042 2.613862 4.044237 3.692585 4.724726 3.073451 4.376568 3.891548 4.378050 4.810824 3.993178 4.331265 0.000000 3.331912 6.565024 5.422788 4.185269 3.073028 5.380915 2.205126 7.801914 7.024830 5.732611 5.508238 1.088462 6.174539 5.965779 6.284679 2.276164 3.329142 5.858794 4.044841 4.671253 2.810795 3.803827 7.777278 8.214522 8.623132 7.996217 7.329329 6.431807 6.016989 5.646178 0.000000 7.577775 5.759065 4.746619 5.576420 5.167500 3.450418 6.463823 5.619734 7.105574 2.179464 3.919553 7.072195 1.096101 3.440030 2.179505 8.457464 8.684042 4.713928 5.977304 6.516179 4.432497 4.947668 4.814655 5.711900 6.575518 7.825249 7.279273 7.546940 2.506813 5.014979 6.744373 0.000000 7.752531 5.012474 4.732148 5.219498 5.529682 3.449711 6.553947 5.238630 6.362772 3.916447 2.176510 6.886582 3.438711 1.096250 2.180489 8.247011 8.668305 5.588175 4.763201 6.260884 4.736550 6.133310 4.437601 6.094752 5.715901 6.761908 7.155481 6.502529 5.013891 2.519679 6.402794 4.347080 0.000000 8.424209 6.167474 5.474870 6.155875 5.989387 3.942743 7.144071 6.118502 7.620306 3.444455 3.445322 7.485550 2.181206 2.184231 1.096000 8.934856 9.394252 5.928975 6.101186 7.234267 5.050315 6.225143 5.156463 6.626401 6.838288 8.175163 8.135665 7.929646 4.349166 4.357908 6.920952 2.513500 2.514670 0.000000 3.335568 8.159591 7.188972 5.700734 4.809426 7.601649 3.343397 9.541546 8.149322 8.073610 7.853806 2.277691 8.736011 8.531938 8.952295 1.088373 2.208144 7.492172 5.608917 5.662563 5.086595 5.358441 9.772869 9.860326 10.270411 9.087097 8.297436 7.332082 8.164823 7.785466 2.756213 9.291917 8.950143 9.648961 0.000000 2.119665 7.296539 6.513673 5.075607 4.574303 7.436018 3.273150 8.653143 6.856552 8.004712 8.020887 3.355091 9.034097 9.046539 9.515634 2.279897 1.086320 6.567555 5.302063 4.516167 5.383951 4.827933 9.164360 8.762596 9.313950 7.767571 6.719055 6.049881 7.847679 7.879329 4.392585 9.623960 9.647180 10.414644 2.789938 0.000000 0.6442512 0.2671136 0.2075820 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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8933 LenP2D= 29103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.60D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 205 205 205 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.635902559220 -711.733210491999 -0.097307932779 -711.899438584805 -0.166228092806 -711.669136743977 0.230301840828 -711.911577691343 -0.242440947365 -711.936664575314 -0.025086883971 -711.936771975818 -0.000107400504 -711.936776709889 -0.000004734071 -711.936763515834 0.000013194055 -711.936762926973 0.000000588861 -711.936764058995 -0.000001132022 -711.936764146976 -0.000000087982 -711.936764163352 -0.000000016376 -711.936764164311 -0.000000000959 -711.936764164414 -0.000000000103 -711.936764164407 0.000000000007 -711.936764164 16 7.095938661448e+02 -3.997134836767e+03 1.405155285373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04608510e-02 2.04564942e-02 1.96812480e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 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 1 -0.004725682 0.032732336 0.009619639 0.003220305 -0.000565360 -0.006754296 -0.006925014 -0.001214207 -0.010722876 -0.002888732 -0.009120017 0.004429853 -0.009314013 -0.008169152 -0.008398125 -0.026217597 0.029363740 0.004815677 0.086571233 -0.012318359 0.020571983 0.011830263 0.014162544 -0.004457681 0.002937064 0.017049626 -0.014826912 0.003739605 -0.013105903 0.011712482 0.010145280 -0.009117706 -0.022801263 -0.003228002 -0.026761034 -0.009245357 0.001144161 -0.010182739 0.009180718 0.005298548 -0.001700315 -0.009477303 0.009061220 -0.011419005 -0.001370192 -0.026797066 0.000742637 -0.007081058 -0.048142306 0.009438757 -0.010190251 -0.003078538 0.000417780 0.015675734 0.002845054 -0.001014041 -0.005047137 0.000561735 0.006112664 0.000892226 0.002748412 -0.005019767 0.000604556 0.002672883 0.002165583 0.008150168 -0.001959620 -0.009115109 -0.001458713 0.001104665 0.001765195 0.014654330 -0.000212641 0.006275047 -0.002324159 0.006218456 0.003393460 -0.000209524 -0.006360976 0.001091273 0.012301698 -0.005446036 -0.003373287 -0.000111444 -0.003830607 0.003096443 0.005386736 -0.003973513 0.008712526 0.001019970 0.003008000 -0.003023027 -0.000266072 0.000888731 -0.005083212 0.004712942 0.003775517 -0.000651917 -0.005703035 0.004423712 -0.005427977 -0.000700490 -0.004551092 -0.001712635 -0.001841001 -0.004543408 0.001575157 -0.000741824 0.086571233 0.013384069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.962158435787 -711.962180146694 -0.000021710906 -711.962180041165 0.000000105529 -711.962180226148 -0.000000184983 -711.962180249555 -0.000000023407 -711.962180252120 -0.000000002565 -711.962180252152 -0.000000000032 -711.962180252167 -0.000000000015 -711.962180252 8 7.082676145735e+02 -3.955826031278e+03 1.385383580436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817209 -13.987890 -9.950725 -9.943970 -9.930642 -9.908478 -9.906328 -9.904825 -9.904458 -9.903953 -9.903491 -9.902321 -9.902190 -9.902179 -9.898130 -9.897603 -9.893512 -1.003037 -0.834967 -0.772447 -0.729642 -0.718564 -0.691993 -0.670555 -0.656435 -0.628539 -0.615554 -0.558655 -0.547289 -0.538974 -0.533334 -0.497651 -0.488683 -0.463407 -0.456387 -0.428218 -0.419225 -0.408365 -0.398793 -0.391238 -0.386955 -0.378870 -0.374777 -0.368492 -0.360490 -0.353195 -0.340973 -0.339090 -0.334528 -0.326289 -0.320035 -0.314942 -0.308387 -0.303395 -0.296106 -0.287976 -0.280385 -0.239998 -0.223755 -0.217121 -0.193077 -0.160427 -0.037066 -0.035140 -0.024974 0.031665 0.077778 0.082222 0.090587 0.094387 0.102973 0.108320 0.111415 0.118891 0.124110 0.129767 0.135150 0.136606 0.139271 0.141925 0.146800 0.149130 0.152240 0.158707 0.168283 0.171732 0.180823 0.184891 0.196287 0.198241 0.201321 0.204230 0.209512 0.226142 0.231057 0.238894 0.242006 0.256383 0.258660 0.270726 0.278021 0.281685 0.286393 0.294140 0.298459 0.305507 0.308933 0.319851 0.326506 0.331322 0.344322 0.351118 0.353999 0.356863 0.362522 0.367921 0.369743 0.379503 0.383101 0.387347 0.391581 0.397166 0.405640 0.415240 0.424147 0.428994 0.441548 0.442719 0.456455 0.471600 0.476957 0.483809 0.490883 0.497510 0.508682 0.537763 0.549905 0.568980 0.583520 0.590939 0.600120 0.606838 0.623223 0.634304 0.644520 0.648065 0.674077 0.696742 0.711109 0.739555 0.752196 0.782917 0.793478 0.826740 0.853716 0.859511 0.878407 0.887086 0.903015 0.913762 0.927389 0.936111 0.950548 0.976823 0.996245 1.020862 1.026950 1.049485 1.067521 1.070155 1.106983 1.121255 1.122141 1.136001 1.139201 1.147359 1.161658 1.175841 1.185033 1.223527 1.235368 1.263719 1.296523 1.313768 1.343138 1.368101 1.374153 1.433869 1.512037 1.619981 1.747871 22.328041 22.407537 22.447651 22.534872 22.557351 22.565022 22.585470 22.606766 22.627968 22.663746 22.683886 22.692631 22.696751 22.728618 22.785484 31.555630 41.522334 29.115975 22.049687 15.956060 15.956706 15.958697 15.954559 15.957444 15.955879 15.956307 15.956086 15.955997 15.955979 15.954741 15.957262 15.955010 15.954365 15.956790 2.486557 1.705033 1.501087 1.545934 1.721222 1.611174 1.603774 1.626650 1.458107 1.581883 1.478521 1.427621 1.486911 1.622781 1.379701 1.556525 1.180997 1.008880 1.198050 1.183226 1.230856 1.175481 1.290329 1.182878 1.464428 1.392906 1.194268 1.318056 1.314610 1.149831 1.316250 1.194424 1.230265 1.217159 1.603235 1.611401 1.326335 1.435045 1.332784 1.421435 1.575678 1.130233 1.216390 1.283295 1.654061 1.396454 1.408077 1.811836 1.492986 1.708712 1.305052 1.378752 1.260264 1.365756 1.224991 1.354566 1.163830 1.242650 1.108231 1.318703 1.248937 1.135771 1.136565 1.186883 1.712273 1.203933 1.440154 1.220606 1.165261 1.372747 1.325595 1.280407 1.209523 1.342108 1.234660 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57.391693 57.389246 57.385791 57.383471 80.071230 105.844141 7.082676145735D+02 PT2208.800S Tue May 2 23:33:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N 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 H -0.188750 -0.089157 -0.156032 -0.455971 -0.533152 0.467311 0.387499 -0.671989 -0.681245 -0.452183 -0.414993 -0.458377 -0.256399 -0.241313 -0.251383 -0.281529 -0.223409 0.184361 0.240906 0.250019 0.254191 0.206040 0.263274 0.193199 0.224266 0.222308 0.200147 0.248543 0.249373 0.293482 0.268051 0.229269 0.229774 0.231216 0.256296 0.256357 0.00000 -9.90848 -9.90633 -9.90483 -9.90446 -9.90395 -9.90349 -9.90232 -9.90219 -9.90218 -9.89813 -9.89760 -9.89351 -1.00304 -0.83497 -0.77245 -0.72964 -0.71856 -0.69199 -0.67055 -0.65643 -0.62854 -0.61555 -0.55865 -0.54729 -0.53897 -0.53333 -0.49765 -0.48868 -0.46341 -0.45639 -0.42822 -0.41922 -0.40836 -0.39879 -0.39124 -0.38696 -0.37887 -0.37478 -0.36849 -0.36049 -0.35320 -0.34097 -0.33909 -0.33453 -0.32629 -0.32004 -0.31494 -0.30839 -0.30339 -0.29611 -0.28798 -0.28039 -0.24000 -0.22376 -0.21712 -0.19308 -0.16043 -0.03707 -0.03514 -0.02497 0.03167 0.07778 0.08222 0.09059 0.09439 0.10297 0.10832 0.11141 0.11889 0.12411 0.12977 0.13515 0.13661 0.13927 0.14193 0.14680 0.14913 0.15224 0.15871 0.16828 0.17173 0.18082 0.18489 0.19629 0.19824 0.20132 0.20423 0.20951 0.22614 0.23106 0.23889 0.24201 0.25638 0.25866 0.27073 0.27802 0.28169 0.28639 0.29414 0.29846 0.30551 0.30893 0.31985 0.32651 0.33132 0.34432 0.35112 0.35400 0.35686 0.36252 0.36792 0.36974 0.37950 0.38310 0.38735 0.39158 0.39717 0.40564 0.41524 0.42415 0.42899 0.44155 0.44272 0.45645 0.47160 0.47696 0.48381 0.49088 0.49751 0.50868 0.53776 0.54991 0.56898 0.58352 0.59094 0.60012 0.60684 0.62322 0.63430 0.64452 0.64807 0.67408 0.69674 0.71111 0.73955 0.75220 0.78292 0.79348 0.82674 0.85372 0.85951 0.87841 0.88709 0.90301 0.91376 0.92739 0.93611 0.95055 0.97682 0.99625 1.02086 1.02695 1.04949 1.06752 1.07016 1.10698 1.12126 1.12214 1.13600 1.13920 1.14736 1.16166 1.17584 1.18503 1.22353 1.23537 1.26372 1.29652 1.31377 1.34314 1.36810 1.37415 1.43387 1.51204 1.61998 1.74787 22.32804 22.40754 22.44765 22.53487 22.55735 22.56502 22.58547 22.60677 22.62797 22.66375 22.68389 22.69263 22.69675 22.72862 22.78548 31.55563 41.52233 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13240 0.85927 0.95711 0.89572 1.01190 1.19302 1.21176 0.18377 0.37148 0.43254 1.15942 0.83086 0.83056 0.76717 0.90261 0.90374 1.19380 0.04377 0.09966 0.38626 1.17439 0.81397 0.72640 0.64104 0.86799 0.81838 0.89663 0.03478 0.01807 0.17215 1.17430 0.81414 0.72438 0.64806 0.86518 0.88255 0.90936 0.11111 0.12708 0.19700 1.17422 0.81415 0.72125 0.67963 0.86391 0.90804 0.91927 0.07405 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-0.000026188 -0.000003299 0.000064907 0.000015739 0.000070773 0.000020971 0.000046743 0.000021578 0.000002087 -0.000009987 -0.000003521 0.000005353 0.000002075 0.000008306 0.000001348 -0.000002234 0.000012361 0.000002051 0.000013811 -0.000003402 0.000028486 -0.000010933 -0.000006203 -0.000009126 0.000005939 -0.000004847 0.000000988 0.000018058 -0.000006382 -0.000009363 0.000012957 0.000005993 -0.000007012 0.000008892 -0.000011231 0.000008303 0.000002188 -0.000009145 -0.000017525 0.000001022 0.000007959 0.000004127 0.000013867 0.000002813 0.000015376 0.000011540 -0.000009561 0.000007931 0.000013874 -0.000018293 0.000003070 -0.000000975 -0.000005717 0.000012257 -0.000001916 0.000000022 0.000008850 -0.000003487 0.000001343 0.000008069 0.000000696 -0.000025086 -0.000020959 -0.000008068 210.1665999999999 AuxInfo=1/0/N:8,9,15,13,14,16,10,11,12,5,4,17,6,7,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:36ONCCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s5;s2;s2;s6;s6;s7;s10;s11;s13s14;s12;s1s16;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000033041 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:8,9,15,13,14,16,10,11,12,5,4,17,6,7,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:36ONCCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s5;s2;s2;s6;s6;s7;s10;s11;s13s14;s12;s1s16;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2651.inp" -scrdir="/scratch/" chk=000033041-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 000033041 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 16 14 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 1 15.9949146 14.0030740 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 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000046 0.120601 0.026287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.433744e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.2126727541 208 484 208 62 62 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:8,9,15,13,14,16,10,11,12,5,4,17,6,7,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:36ONCCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s5;s2;s2;s6;s6;s7;s10;s11;s13s14;s12;s1s16;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.417815 0.000000 4.472261 1.495322 0.000000 3.069549 2.519145 1.556137 0.000000 2.484233 3.907334 2.589183 1.552642 0.000000 5.340757 2.481015 1.532827 2.534941 3.001824 0.000000 1.418710 5.063092 3.925446 2.544997 1.497811 4.430829 0.000000 6.733496 1.482025 2.462770 3.844493 5.051558 2.938133 6.346019 0.000000 5.239011 1.479738 2.501911 2.923755 4.406024 3.829937 5.269022 2.434181 0.000000 5.891616 3.659525 2.568688 3.524972 3.465330 1.415549 4.921763 3.769083 4.955840 0.000000 6.018645 2.982959 2.556734 3.205552 3.767189 1.418879 4.988837 3.450493 4.355238 2.440052 0.000000 2.281116 6.215711 5.106371 3.725618 2.658908 5.367676 1.386207 7.517869 6.476372 5.805138 5.678640 0.000000 6.957231 4.828526 3.870894 4.710667 4.484547 2.460597 5.827182 4.798293 6.214330 1.414930 2.823472 6.475390 0.000000 7.063206 4.333267 3.859282 4.473084 4.719905 2.458755 5.882239 4.547901 5.742019 2.820214 1.411662 6.360854 2.444784 0.000000 7.485744 5.104746 4.378922 5.101254 5.027695 2.846744 6.259048 5.129969 6.548875 2.450072 2.451646 6.732826 1.413417 1.416176 0.000000 2.284513 7.141611 6.148798 4.665987 3.778693 6.632856 2.290809 8.509470 7.136811 7.121846 6.982053 1.451175 7.876677 7.749015 8.168931 0.000000 1.409498 6.703047 5.806623 4.333003 3.671380 6.583772 2.271779 8.067368 6.462782 7.128629 7.118311 2.275677 8.086545 8.075661 8.522479 1.382550 0.000000 4.539159 2.159494 1.125287 2.171678 2.817349 2.162246 4.163920 2.714435 2.851069 2.623352 3.457529 5.450688 4.035385 4.619038 4.853933 6.418624 5.938174 0.000000 3.479464 2.726719 2.182835 1.106678 2.190063 2.821595 2.839705 4.131308 3.154904 4.016608 2.970776 3.720087 5.011349 4.215001 5.095632 4.667967 4.522955 3.089278 0.000000 2.681288 2.789898 2.192789 1.103936 2.161250 3.491122 2.713917 4.142808 2.606489 4.428072 4.218105 3.983065 5.699680 5.534665 6.168483 4.611162 3.969470 2.486236 1.784614 0.000000 3.392236 4.237800 2.883902 2.195099 1.103756 2.697943 2.118467 5.256087 5.023833 3.000530 3.251730 2.811112 3.742693 3.945577 4.160632 4.167259 4.388341 3.259814 2.511263 3.082159 0.000000 2.777059 4.169261 2.758783 2.180522 1.110090 3.229303 2.144113 5.113057 4.637134 3.331048 4.298841 3.338536 4.440301 5.204977 5.267952 4.318537 4.036470 2.526560 3.095550 2.547211 1.775679 0.000000 7.154603 2.129584 2.690797 4.159045 5.175800 2.537062 6.561424 1.102080 3.393108 3.201045 2.882494 7.640490 3.994920 3.740189 4.227840 8.764882 8.477226 3.025799 4.376546 4.700305 5.149923 5.255990 0.000000 6.858802 2.178115 2.801025 4.214034 5.277131 3.418255 6.591889 1.119926 2.773725 3.931323 4.244647 7.853534 5.049185 5.293558 5.642621 8.794886 8.241067 2.578132 4.742078 4.367974 5.584627 5.104286 1.797901 0.000000 7.492794 2.122188 3.415243 4.638565 5.971275 3.903028 7.180407 1.104524 2.645292 4.806519 4.146984 8.326182 5.736307 5.191218 5.906578 9.258472 8.783487 3.744067 4.763586 4.829104 6.198649 6.111983 1.786818 1.800570 0.000000 6.258860 2.109532 3.435261 3.958514 5.471957 4.589173 6.312787 2.583121 1.104450 5.738028 4.923896 7.473932 6.916668 6.252603 7.141104 8.104246 7.426240 3.807063 4.024823 3.665021 6.030617 5.730949 3.590061 2.996210 2.308716 0.000000 5.154684 2.181678 2.803328 3.241492 4.527653 4.250699 5.373600 2.825585 1.119940 5.149744 5.053878 6.680267 6.501126 6.421566 7.049506 7.252594 6.425475 2.699919 3.776473 2.703930 5.280052 4.508768 3.838948 2.706216 3.157346 1.797093 0.000000 4.584221 2.139207 2.822564 2.630804 4.119795 4.162348 4.710534 3.392759 1.101568 5.378070 4.550681 5.828521 6.614806 5.956628 6.862707 6.364035 5.687144 3.329002 2.650641 2.130451 4.811859 4.535057 4.232516 3.822737 3.601886 1.778457 1.801222 0.000000 5.761450 3.948712 2.771435 3.716644 3.516780 2.176136 4.956587 3.994310 5.058673 1.097485 3.435072 5.955788 2.179397 3.917671 3.442805 7.177404 7.044801 2.358941 4.454295 4.434105 3.286555 3.036541 3.613060 3.850845 5.085712 5.900309 5.009495 5.540123 0.000000 5.991062 2.731436 2.734363 3.153555 4.031617 2.168050 5.078993 3.416706 3.933031 3.426707 1.095860 5.745089 3.918980 2.186092 3.449572 6.937913 7.030366 3.802043 2.613862 4.044237 3.692585 4.724726 3.073450 4.376568 3.891549 4.378049 4.810823 3.993177 4.331264 0.000000 3.331912 6.565023 5.422788 4.185269 3.073027 5.380914 2.205126 7.801913 7.024830 5.732610 5.508237 1.088462 6.174539 5.965779 6.284678 2.276163 3.329143 5.858793 4.044841 4.671252 2.810794 3.803827 7.777277 8.214522 8.623132 7.996216 7.329328 6.431806 6.016988 5.646177 0.000000 7.577776 5.759065 4.746619 5.576420 5.167500 3.450418 6.463823 5.619734 7.105574 2.179464 3.919552 7.072194 1.096101 3.440030 2.179504 8.457464 8.684042 4.713929 5.977304 6.516179 4.432497 4.947668 4.814655 5.711900 6.575519 7.825249 7.279273 7.546940 2.506814 5.014979 6.744373 0.000000 7.752532 5.012473 4.732148 5.219498 5.529682 3.449711 6.553947 5.238629 6.362772 3.916447 2.176510 6.886582 3.438710 1.096250 2.180489 8.247011 8.668305 5.588175 4.763201 6.260884 4.736550 6.133310 4.437601 6.094752 5.715902 6.761907 7.155481 6.502529 5.013891 2.519679 6.402793 4.347080 0.000000 8.424209 6.167473 5.474871 6.155875 5.989387 3.942743 7.144071 6.118502 7.620306 3.444456 3.445322 7.485550 2.181206 2.184232 1.096000 8.934856 9.394253 5.928976 6.101187 7.234267 5.050315 6.225143 5.156463 6.626401 6.838288 8.175163 8.135665 7.929646 4.349167 4.357908 6.920952 2.513500 2.514670 0.000000 3.335567 8.159590 7.188972 5.700734 4.809425 7.601650 3.343397 9.541546 8.149322 8.073610 7.853806 2.277692 8.736011 8.531938 8.952295 1.088373 2.208144 7.492171 5.608916 5.662562 5.086595 5.358441 9.772869 9.860326 10.270411 9.087097 8.297436 7.332082 8.164822 7.785466 2.756213 9.291917 8.950144 9.648961 0.000000 2.119664 7.296538 6.513672 5.075606 4.574302 7.436018 3.273150 8.653142 6.856551 8.004712 8.020886 3.355091 9.034097 9.046539 9.515633 2.279897 1.086320 6.567555 5.302062 4.516166 5.383951 4.827933 9.164359 8.762596 9.313950 7.767570 6.719054 6.049881 7.847678 7.879329 4.392585 9.623960 9.647180 10.414644 2.789938 0.000000 C15H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:8,9,15,13,14,16,10,11,12,5,4,17,6,7,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:36ONCCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s5;s2;s2;s6;s6;s7;s10;s11;s13s14;s12;s1s16;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6442512 0.2671137 0.2075820 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= 9870 NPrTT= 49869 LenC2= 8933 LenP2D= 29103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.60D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 202 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.690861881070 -711.776134728473 -0.085272847403 -711.921367690006 -0.145232961534 -711.632962066944 0.288405623062 -711.928548417843 -0.295586350899 -711.961654956702 -0.033106538859 -711.961973271599 -0.000318314897 -711.962016841791 -0.000043570192 -711.962018731460 -0.000001889669 -711.962171796793 -0.000153065333 -711.962171744441 0.000000052352 -711.962172093943 -0.000000349502 -711.962172195370 -0.000000101427 -711.962172206125 -0.000000010754 -711.962172206782 -0.000000000657 -711.962172206858 -0.000000000076 -711.962172206882 -0.000000000025 -711.962172207 17 7.082676984474e+02 -3.955826027663e+03 1.385383484254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812841. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 2.39D+02 7.58D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 8.02D+01 2.51D+00. 108 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 2.85D-01 5.35D-02. 108 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 6.77D-05 6.69D-04. 58 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 1.04D-08 8.88D-06. 3 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 8.38D-13 1.21D-07. 2 vectors produced by pass 6 Test12= 9.05D-15 1.00D-09 XBig12= 3.28D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 495 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.456 -20.141 175.930 2.594 5.475 135.020 267.534 -50.426 312.262 3.353 19.967 276.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2365.800S Tue May 2 23:44:00 2017 -18.81720 -13.98789 -9.95072 -9.94398 -9.93064 -9.90847 -9.90633 -9.90483 -9.90446 -9.90396 -9.90349 -9.90234 -9.90219 -9.90218 -9.89813 -9.89759 -9.89352 -1.00304 -0.83497 -0.77244 -0.72964 -0.71857 -0.69199 -0.67056 -0.65644 -0.62854 -0.61556 -0.55866 -0.54729 -0.53898 -0.53334 -0.49765 -0.48869 -0.46341 -0.45638 -0.42822 -0.41923 -0.40837 -0.39879 -0.39124 -0.38696 -0.37887 -0.37478 -0.36850 -0.36049 -0.35320 -0.34097 -0.33909 -0.33453 -0.32629 -0.32003 -0.31494 -0.30839 -0.30339 -0.29611 -0.28798 -0.28039 -0.24000 -0.22376 -0.21713 -0.19308 -0.16043 -0.03706 -0.03514 -0.02498 0.03167 0.07778 0.08223 0.09059 0.09439 0.10297 0.10832 0.11142 0.11889 0.12411 0.12977 0.13515 0.13661 0.13927 0.14192 0.14680 0.14913 0.15224 0.15871 0.16828 0.17173 0.18083 0.18490 0.19629 0.19825 0.20132 0.20423 0.20953 0.22615 0.23105 0.23889 0.24201 0.25640 0.25868 0.27072 0.27802 0.28169 0.28638 0.29413 0.29844 0.30549 0.30893 0.31984 0.32650 0.33133 0.34433 0.35112 0.35399 0.35686 0.36253 0.36793 0.36975 0.37954 0.38311 0.38735 0.39158 0.39717 0.40566 0.41524 0.42414 0.42900 0.44154 0.44274 0.45646 0.47160 0.47696 0.48381 0.49090 0.49751 0.50870 0.53776 0.54992 0.56899 0.58354 0.59096 0.60012 0.60684 0.62322 0.63428 0.64451 0.64807 0.67404 0.69674 0.71112 0.73953 0.75221 0.78291 0.79348 0.82674 0.85372 0.85950 0.87840 0.88709 0.90302 0.91376 0.92739 0.93612 0.95054 0.97683 0.99623 1.02085 1.02694 1.04949 1.06753 1.07013 1.10699 1.12126 1.12214 1.13600 1.13919 1.14736 1.16166 1.17584 1.18504 1.22353 1.23537 1.26372 1.29653 1.31376 1.34314 1.36811 1.37414 1.43387 1.51202 1.61997 1.74787 22.32804 22.40753 22.44765 22.53487 22.55735 22.56502 22.58547 22.60676 22.62796 22.66374 22.68389 22.69263 22.69675 22.72862 22.78549 31.55563 41.52234 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N 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 H -0.248950 -0.117868 -0.163764 -0.453166 -0.510181 0.461273 0.381599 -0.633177 -0.640822 -0.451385 -0.374217 -0.447032 -0.231544 -0.237833 -0.244960 -0.261243 -0.185511 0.180854 0.229481 0.241702 0.254302 0.208916 0.253796 0.186504 0.217399 0.216263 0.189796 0.244357 0.237033 0.263341 0.258454 0.223800 0.223373 0.226272 0.249016 0.254120 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 O N C C C C C C C C C C C C C C C -0.248950 -0.117868 0.017089 0.018017 -0.046963 0.461273 0.381599 0.024523 0.009595 -0.214352 -0.110876 -0.188578 -0.007745 -0.014460 -0.018687 -0.012227 0.068609 0.00000 8.41020925e-02 -2.49369839e-02 9.43526540e-02 1.81456344e+02 -2.01405650e+01 1.75930193e+02 2.59354782e+00 5.47495513e+00 1.35020234e+02 -7.2151 -4.3545 0.0002 0.0004 0.0007 5.8461 27.7655 36.0510 47.8646 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7446 36.0141 47.8096 61.3649 73.4014 78.0186 113.5355 161.8182 186.3310 219.0948 224.8287 257.2657 292.4040 302.8335 320.2130 347.0990 384.0310 406.3887 454.2059 505.1109 553.6973 593.9172 601.0935 615.6401 631.3372 703.2690 709.6999 716.8842 750.5584 776.9136 804.7421 817.0662 845.2382 859.5323 870.4726 871.1653 884.9389 928.4445 973.6072 980.3442 990.2883 995.9389 1005.0004 1017.8992 1025.2803 1030.8924 1033.9441 1045.5864 1072.2422 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