Gaussian 09 GINC-KIMIK2024 CBGUSER 000223210 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:11,12,17,15,16,10,13,14,7,9,4,8,3,5,6,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:34ONC3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s1s3s5;s3;s5;s5;s7s9;s2;s2;s8;s8;s13;s14;s15s16;s4;s4;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16129.inp" -scrdir="/scratch/" chk=000223210.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223210 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 4 5 5 5 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 6 31 4 11 12 4 6 7 18 19 6 8 9 10 20 13 14 10 21 22 23 24 25 26 27 28 15 29 16 30 17 32 17 33 34 1.3773 0.993 1.5029 1.4935 1.4944 1.5068 1.4134 1.3968 1.1153 1.1156 1.4074 1.4764 1.4043 1.4012 1.0937 1.4039 1.4043 1.3939 1.0901 1.0878 1.103 1.0995 1.1009 1.1019 1.0996 1.1016 1.3971 1.0891 1.3971 1.0895 1.3989 1.0891 1.3986 1.0891 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 11 4 4 6 2 2 2 3 3 18 6 6 8 1 1 3 3 3 10 5 5 13 5 5 10 7 7 9 2 2 2 23 23 24 2 2 2 26 26 27 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 31 11 12 12 6 7 7 3 18 19 18 19 19 8 9 9 3 5 5 10 20 20 13 14 14 10 21 21 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 15 29 29 16 30 30 17 32 32 17 33 33 16 34 34 111.8949 110.8073 109.8878 110.2094 120.2048 121.7928 117.9908 110.5469 108.2119 113.0269 108.3422 110.1342 106.3725 121.5813 118.2109 120.2077 115.2705 122.6683 122.0612 120.8055 118.9427 120.2483 120.0608 120.1418 119.7973 120.5364 119.2103 120.2525 120.3942 119.6045 120.0013 108.9009 114.9085 108.9278 108.0301 107.2643 108.5474 108.8381 115.0372 109.045 108.1953 106.9512 108.4777 119.9357 119.7657 120.2987 119.9442 119.832 120.2165 120.2134 119.8412 119.9455 120.1967 119.8326 119.9702 119.9123 120.0375 120.0499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 11 11 11 12 12 12 4 4 4 12 12 12 4 4 4 11 11 11 6 6 6 7 7 7 4 4 7 7 4 4 6 6 8 8 9 9 6 6 9 9 6 6 8 8 3 3 20 20 5 5 14 14 5 5 13 13 5 5 21 21 8 8 29 29 8 8 30 30 13 13 32 32 14 14 33 33 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 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 5 3 18 19 3 18 19 23 24 25 23 24 25 26 27 28 26 27 28 2 18 19 2 18 19 1 5 1 5 10 20 10 20 1 3 1 3 13 14 13 14 10 21 10 21 9 22 9 22 15 29 15 29 16 30 16 30 7 22 7 22 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 -177.2626 2.6792 -69.4964 172.0065 54.4723 168.4668 49.9697 -67.5645 59.0584 -62.2541 175.7405 -179.0931 59.5944 -62.411 -178.2215 60.2107 -61.8831 59.3868 -62.181 175.7251 139.083 -102.4993 13.4674 -42.1797 76.238 -167.7953 -1.306 178.7518 179.9093 -0.0328 -179.0045 1.6776 -0.2402 -179.5582 0.4782 -179.584 -179.631 0.3069 -111.8524 68.2788 68.2589 -111.6099 -0.3136 -179.9962 179.5787 -0.1038 0.2345 -179.8422 179.5436 -0.5331 179.9624 -0.0273 -0.1683 179.842 179.9962 0.9819 0.127 -178.8873 0.0514 -179.8716 179.7306 -0.1924 0.0313 179.9866 -179.9791 -0.0237 0.0516 -179.7132 179.0621 -0.7028 0.1475 179.9574 -179.8078 0.0021 -0.189 -179.999 179.5755 -0.2344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8351 LenP2D= 27424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.81D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00446 0.00455 0.00747 0.00898 0.01517 0.01701 0.01724 0.01768 0.02021 0.02048 0.02055 0.02083 0.02088 0.02094 0.02104 0.02109 0.02112 0.02114 0.02122 0.02124 0.02158 0.02227 0.02274 0.03598 0.04924 0.06304 0.06817 0.06916 0.07187 0.07286 0.10038 0.13601 0.15595 0.15812 0.15985 0.15994 0.15999 0.15999 0.16000 0.16000 0.16001 0.16015 0.16042 0.16052 0.16106 0.16188 0.16800 0.17898 0.18412 0.21883 0.22006 0.22073 0.22830 0.23291 0.23533 0.24349 0.24682 0.25026 0.25092 0.29334 0.31483 0.32010 0.32081 0.32241 0.32700 0.33293 0.33459 0.33510 0.33593 0.33653 0.33722 0.33814 0.34395 0.34823 0.34880 0.34915 0.34918 0.34956 0.35026 0.35065 0.35567 0.41349 0.41550 0.41779 0.42146 0.43194 0.45211 0.45508 0.45688 0.45879 0.45955 0.46838 0.48516 0.49128 0.50193 RFO step: Lambda=-6.30929128D-08. 1 2 0.00079080 0.00000037 0.00000026 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.66748 1.87778 2.80184 2.79304 2.78841 2.88238 2.68190 2.67015 2.09523 2.10965 2.69753 2.82279 2.68185 2.67076 2.07017 2.68799 2.69432 2.66428 2.07126 2.06945 2.08523 2.11607 2.08785 2.08828 2.11667 2.08769 2.66720 2.07094 2.67077 2.07258 2.67395 2.07088 2.67132 2.07098 2.07019 1.92020 1.96020 1.96223 1.95503 2.09734 2.12081 2.06485 1.97150 1.87970 1.96081 1.89587 1.90291 1.84777 2.11542 2.06010 2.10760 2.03036 2.12638 2.12617 2.11320 2.04626 2.12366 2.10410 2.11581 2.06315 2.11105 2.07186 2.09975 2.09076 2.09718 2.09519 1.91641 1.96982 1.91484 1.88426 1.88796 1.88851 1.91111 1.98216 1.91672 1.88057 1.88516 1.88544 2.11039 2.07733 2.09533 2.10865 2.08779 2.08453 2.10009 2.08921 2.09386 2.09945 2.08796 2.09567 2.08459 2.09917 2.09941 -3.01575 0.10123 -1.28102 2.90861 0.88052 2.77821 0.68466 -1.34343 0.97611 -1.12696 3.04885 -3.07928 1.10083 -1.00655 -3.07018 1.11017 -1.00295 0.98630 -1.11653 3.05353 2.74129 -1.45765 0.54823 -0.42089 1.66336 -2.61396 -0.04223 3.12397 3.11930 0.00232 -3.13743 0.01649 -0.01606 3.13786 0.02924 -3.13831 -3.09994 0.01570 -2.28990 0.86932 0.83894 -2.28502 -0.02059 -3.12727 3.13337 0.02668 0.01137 3.14148 3.14008 -0.01299 -3.12805 0.03190 -0.00357 -3.12680 3.13181 0.06194 0.00745 -3.06242 0.00753 -3.12260 3.11365 -0.01647 -0.00537 -3.13882 3.11768 -0.01576 -0.00242 -3.12916 3.06758 -0.05915 0.01046 -3.13759 -3.13930 -0.00417 -0.00659 3.14146 3.12008 -0.01505 0.00004 0.00003 0.00002 -0.00003 -0.00001 0.00002 -0.00006 0.00004 0.00000 -0.00001 0.00003 -0.00002 -0.00006 -0.00005 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00003 0.00004 0.00003 0.00001 -0.00004 -0.00005 0.00001 -0.00002 0.00002 0.00009 0.00009 -0.00007 -0.00003 0.00001 -0.00002 0.00002 0.00004 0.00000 0.00000 -0.00002 0.00006 -0.00001 -0.00002 0.00007 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00014 0.00005 -0.00005 0.00003 0.00006 -0.00006 0.00000 -0.00005 -0.00006 -0.00003 0.00006 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0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00008 -0.00006 0.00005 0.00005 0.00006 -0.00008 -0.00002 0.00008 -0.00011 0.00009 0.00001 -0.00005 -0.00002 -0.00006 -0.00011 -0.00007 -0.00002 -0.00006 -0.00002 0.00004 0.00000 -0.00002 0.00001 -0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00020 -0.00002 -0.00002 0.00007 -0.00005 0.00019 0.00015 -0.00016 -0.00005 -0.00006 -0.00009 -0.00008 -0.00001 0.00010 -0.00001 -0.00006 0.00006 0.00002 -0.00008 0.00007 0.00007 -0.00010 0.00003 0.00002 0.00003 -0.00004 -0.00002 0.00003 -0.00001 -0.00005 0.00006 0.00002 -0.00005 0.00006 -0.00004 0.00001 0.00011 -0.00004 -0.00007 0.00004 -0.00006 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00112 -0.00145 0.00007 -0.00009 0.00001 -0.00008 -0.00023 -0.00013 -0.00039 -0.00033 -0.00034 -0.00013 -0.00007 -0.00008 -0.00020 -0.00020 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0.00003 0.00009 -0.00014 0.00005 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00004 0.00013 -0.00006 0.00003 0.00007 -0.00001 -0.00009 0.00010 -0.00009 -0.00002 0.00001 0.00002 -0.00002 -0.00003 0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00144 -0.00187 0.00054 0.00037 0.00040 0.00036 0.00019 0.00022 -0.00033 -0.00026 -0.00020 -0.00008 0.00000 0.00005 -0.00020 -0.00016 -0.00007 -0.00041 -0.00036 -0.00028 -0.00015 0.00006 0.00005 -0.00025 -0.00004 -0.00005 -0.00056 -0.00013 -0.00046 -0.00004 0.00023 -0.00011 0.00013 -0.00020 0.00047 0.00002 0.00033 -0.00012 0.00110 0.00104 0.00125 0.00119 0.00019 -0.00004 0.00005 -0.00018 -0.00007 -0.00001 0.00028 0.00034 -0.00012 -0.00015 -0.00006 -0.00009 0.00018 0.00015 0.00012 0.00009 -0.00010 -0.00015 0.00013 0.00008 -0.00004 -0.00016 -0.00001 -0.00013 -0.00008 -0.00018 -0.00005 -0.00015 0.00008 0.00007 0.00020 0.00019 -0.00002 -0.00001 0.00007 0.00009 2.66761 1.87787 2.80194 2.79299 2.78841 2.88242 2.68174 2.67025 2.09522 2.10963 2.69761 2.82282 2.68167 2.67067 2.07016 2.68791 2.69433 2.66436 2.07126 2.06944 2.08522 2.11608 2.08784 2.08827 2.11673 2.08767 2.66722 2.07093 2.67075 2.07257 2.67391 2.07087 2.67132 2.07097 2.07018 1.92009 1.96026 1.96238 1.95503 2.09739 2.12082 2.06480 1.97164 1.87979 1.96062 1.89588 1.90284 1.84779 2.11523 2.06015 2.10774 2.03035 2.12639 2.12617 2.11325 2.04618 2.12369 2.10419 2.11567 2.06319 2.11103 2.07186 2.09976 2.09072 2.09720 2.09521 1.91637 1.96984 1.91485 1.88421 1.88809 1.88845 1.91114 1.98222 1.91671 1.88048 1.88525 1.88534 2.11036 2.07733 2.09535 2.10863 2.08776 2.08459 2.10009 2.08922 2.09385 2.09944 2.08798 2.09567 2.08461 2.09915 2.09940 -3.01719 0.09936 -1.28048 2.90899 0.88092 2.77857 0.68485 -1.34321 0.97578 -1.12722 3.04864 -3.07936 1.10083 -1.00650 -3.07039 1.11002 -1.00303 0.98589 -1.11689 3.05325 2.74114 -1.45759 0.54827 -0.42115 1.66331 -2.61401 -0.04279 3.12384 3.11884 0.00228 -3.13720 0.01638 -0.01593 3.13765 0.02971 -3.13829 -3.09961 0.01558 -2.28880 0.87037 0.84019 -2.28384 -0.02040 -3.12731 3.13342 0.02650 0.01130 3.14146 3.14037 -0.01265 -3.12817 0.03175 -0.00363 -3.12689 3.13199 0.06209 0.00757 -3.06233 0.00743 -3.12275 3.11379 -0.01639 -0.00540 -3.13897 3.11767 -0.01590 -0.00250 -3.12933 3.06753 -0.05930 0.01054 -3.13753 -3.13910 -0.00398 -0.00661 3.14145 3.12015 -0.01497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.003972 0.000791 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.313192e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 6 31 4 11 12 4 6 7 18 19 6 8 9 10 20 13 14 10 21 22 23 24 25 26 27 28 15 29 16 30 17 32 17 33 34 1.4116 0.9937 1.4827 1.478 1.4756 1.5253 1.4192 1.413 1.1087 1.1164 1.4275 1.4938 1.4192 1.4133 1.0955 1.4224 1.4258 1.4099 1.0961 1.0951 1.1035 1.1198 1.1048 1.1051 1.1201 1.1048 1.4114 1.0959 1.4133 1.0968 1.415 1.0959 1.4136 1.0959 1.0955 -DE/DX = 0.0|-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 = -0.0001|-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 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 6 4 4 11 4 4 6 2 2 2 3 3 18 6 6 8 1 1 3 3 3 10 5 5 13 5 5 10 7 7 9 2 2 2 23 23 24 2 2 2 26 26 27 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 31 11 12 12 6 7 7 3 18 19 18 19 19 8 9 9 3 5 5 10 20 20 13 14 14 10 21 21 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 15 29 29 16 30 30 17 32 32 17 33 33 16 34 34 110.0196 112.3111 112.4274 112.0148 120.1689 121.5135 118.3074 112.9586 107.6989 112.3462 108.6251 109.0287 105.8696 121.2045 118.0352 120.7565 116.3312 121.8327 121.8205 121.0772 117.2419 121.677 120.5558 121.2272 118.2096 120.9541 118.7087 120.3068 119.7917 120.1596 120.0455 109.8024 112.8625 109.7124 107.9599 108.1723 108.2034 109.4984 113.5692 109.8197 107.7485 108.0116 108.0277 120.9162 119.022 120.0535 120.8169 119.6218 119.435 120.3263 119.7027 119.9693 120.2898 119.6314 120.0733 119.4382 120.2735 120.2872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 11 11 11 12 12 12 4 4 4 12 12 12 4 4 4 11 11 11 6 6 6 7 7 7 4 4 7 7 4 4 6 6 8 8 9 9 6 6 9 9 6 6 8 8 3 3 20 20 5 5 14 14 5 5 13 13 5 5 21 21 8 8 29 29 8 8 30 30 13 13 32 32 14 14 33 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 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 5 3 18 19 3 18 19 23 24 25 23 24 25 26 27 28 26 27 28 2 18 19 2 18 19 1 5 1 5 10 20 10 20 1 3 1 3 13 14 13 14 10 21 10 21 9 22 9 22 15 29 15 29 16 30 16 30 7 22 7 22 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 -172.7898 5.8001 -73.397 166.6513 50.4502 159.1797 39.228 -76.9731 55.9273 -64.5699 174.6861 -176.43 63.0728 -57.6712 -175.9086 63.6081 -57.465 56.5109 -63.9724 174.9544 157.0643 -83.517 31.411 -24.1155 95.3032 -149.7688 -2.4197 178.9903 178.7227 0.1327 -179.7616 0.9446 -0.9202 179.7861 1.6753 -179.8121 -177.6132 0.8994 -131.2017 49.8086 48.0675 -130.9222 -1.1794 -179.1793 179.5287 1.5289 0.6512 179.9935 179.9134 -0.7443 -179.224 1.8276 -0.2043 -179.1527 179.4394 3.5488 0.4266 -175.464 0.4312 -178.9119 178.3992 -0.9439 -0.3075 -179.8409 178.6301 -0.9033 -0.1387 -179.2874 175.7595 -3.3892 0.5992 -179.7708 -179.8686 -0.2387 -0.3776 179.9925 178.7673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:11,12,17,15,16,10,13,14,7,9,4,8,3,5,6,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:34ONC3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s1s3s5;s3;s5;s5;s7s9;s2;s2;s8;s8;s13;s14;s15s16;s4;s4;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.043827 0.000000 2.357306 2.473586 0.000000 2.760178 1.502886 1.506781 0.000000 2.443439 4.854603 2.467867 3.839522 0.000000 1.377326 3.688826 1.413422 2.532003 1.407387 0.000000 3.633770 2.930431 1.396774 2.537521 2.816337 2.408706 0.000000 2.925681 6.149572 3.823551 5.047438 1.476359 2.517281 4.292662 0.000000 3.696978 5.074783 2.821793 4.328276 1.404306 2.412753 2.425437 2.497594 0.000000 4.153568 4.283072 2.432922 3.824757 2.429828 2.778104 1.401236 3.779623 1.393880 0.000000 4.202368 1.493510 3.020778 2.466557 4.960497 3.920341 3.478899 6.130509 5.226990 4.597791 0.000000 5.018663 1.494352 3.781885 2.453514 6.197423 4.931020 4.300738 7.433736 6.497429 5.689079 2.450641 0.000000 3.871272 6.918272 4.775575 5.996692 2.495384 3.536259 5.143695 1.403877 3.191646 4.495247 6.615521 8.256139 0.000000 3.261680 6.884998 4.538581 5.591957 2.496800 3.217582 5.141076 1.404342 3.517735 4.730229 7.058235 8.029768 2.429502 0.000000 4.837332 8.204541 6.069979 7.216709 3.776437 4.753381 6.508542 2.424918 4.494431 5.840815 7.875242 9.490666 1.397082 2.798937 0.000000 4.367054 8.176992 5.886262 6.885610 3.777570 4.522482 6.506615 2.425468 4.730782 6.022927 8.249892 9.295503 2.799374 1.397132 2.421635 0.000000 5.045480 8.765808 6.541363 7.604685 4.277962 5.156288 7.094243 2.801603 5.130197 6.494340 8.612980 9.960981 2.423957 2.423604 1.398861 1.398638 0.000000 3.318108 2.133127 2.138207 1.115287 4.365411 3.125934 2.942643 5.556479 4.790049 4.219164 3.416825 2.598192 6.661349 5.889435 7.843023 7.201512 8.080091 0.000000 2.270112 2.194255 2.161496 1.115560 4.025032 2.621139 3.440430 4.988987 4.818566 4.589357 2.727121 2.813941 5.885249 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0.81382 0.74969 0.45936 0.90303 0.79030 0.92726 -0.08350 0.23217 -0.17992 1.17437 0.81397 0.75236 0.54301 0.93971 0.90429 0.78155 0.13895 0.10008 0.24199 1.17434 0.81413 0.75013 0.51090 0.91560 0.92643 0.79358 -0.04162 0.16194 0.24153 1.17428 0.81432 0.73390 0.69023 0.94780 0.92237 0.81112 0.22832 0.20338 0.10793 1.17429 0.81430 0.73555 0.68033 0.84520 0.91187 0.92144 0.13845 0.19806 0.20744 1.17438 0.81397 0.75407 0.53786 0.90955 0.77836 0.93590 0.08933 0.21278 0.18563 1.17436 0.81396 0.75124 0.54086 0.91089 0.78152 0.93605 0.07414 0.23291 0.18923 1.17439 0.81411 0.75617 0.51383 0.90826 0.77226 0.93946 0.04612 0.21165 0.08850 1.17439 0.81411 0.75581 0.51299 0.90735 0.77308 0.93982 0.03822 0.21926 0.09029 1.17439 0.81414 0.75551 0.52501 0.92434 0.77909 0.91697 0.15613 0.22905 -0.03212 0.50997 0.27105 0.50870 0.24404 0.51294 0.21414 0.51821 0.23318 0.51988 0.25240 0.51277 0.24053 0.51569 0.28641 0.51514 0.26310 0.51457 0.26179 0.51632 0.28710 0.51501 0.25761 0.51739 0.22519 0.51758 0.21380 0.47603 0.15085 0.51890 0.24792 0.51887 0.24664 0.51903 0.24535 1.7819 -1.0920 0.2244 2.1019 -89.1299 -100.5884 -96.4804 -0.9885 0.5922 1.3201 6.2696 -5.1888 -1.0808 -0.9885 0.5922 1.3201 57.7963 23.6327 -9.9034 5.2042 -33.8273 -4.2513 22.8356 -0.1939 2.7898 4.4609 -5327.2799 -844.6098 -536.0665 -93.4358 7.2128 -51.9224 -30.9639 -0.2012 -58.1415 -1118.0478 -959.0531 -257.9538 -15.5983 -9.0890 -24.2420 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:11,12,17,15,16,10,13,14,7,9,4,8,3,5,6,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:34ONC3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s1s3s5;s3;s5;s5;s7s9;s2;s2;s8;s8;s13;s14;s15s16;s4;s4;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.217442 0.000000 2.404958 2.507808 0.000000 2.812891 1.482671 1.525291 0.000000 2.481081 4.969128 2.487593 3.878489 0.000000 1.411570 3.793315 1.419199 2.552720 1.427471 0.000000 3.697035 2.896711 1.412981 2.564387 2.842058 2.431559 0.000000 2.947160 6.304269 3.855967 5.096117 1.493755 2.545276 4.335806 0.000000 3.750901 5.142744 2.843238 4.368419 1.419172 2.440502 2.442379 2.532497 0.000000 4.225982 4.292830 2.460814 3.866061 2.461724 2.815848 1.413307 3.830334 1.409876 0.000000 4.644804 1.478015 3.115718 2.459006 5.276194 4.226798 3.379355 6.554992 5.398269 4.590826 0.000000 5.172207 1.475563 3.792975 2.458643 6.266051 4.998574 4.245390 7.543614 6.516350 5.656838 2.448840 0.000000 4.116972 7.291567 4.916941 6.208835 2.532775 3.701612 5.206953 1.422425 3.106490 4.467361 7.312680 8.614345 0.000000 3.039615 6.885048 4.510891 5.516469 2.544090 3.145082 5.217506 1.425772 3.698036 4.899701 7.324125 7.953639 2.444060 0.000000 5.059018 8.581637 6.211746 7.424997 3.832274 4.909715 6.588290 2.465440 4.463837 5.849103 8.604250 9.857435 1.411424 2.821921 0.000000 4.228850 8.239752 5.896789 6.857329 3.841414 4.505996 6.598431 2.468780 4.896205 6.187817 8.614030 9.286326 2.822475 1.413309 2.442671 0.000000 5.109495 9.006287 6.631224 7.710734 4.350407 5.241628 7.192399 2.856713 5.213299 6.594731 9.191912 10.163422 2.451763 2.451742 1.414993 1.413601 0.000000 3.117245 2.104087 2.153153 1.108749 4.303747 3.006648 3.105262 5.445663 4.832070 4.359044 3.385915 2.534021 6.695786 5.631317 7.849371 6.964802 7.971492 0.000000 2.415229 2.168698 2.164067 1.116379 4.086088 2.679921 3.415729 5.081690 4.844715 4.588257 2.688860 2.897040 6.146450 5.402553 7.258881 6.640771 7.477910 1.775547 0.000000 4.551306 2.503210 2.147956 2.731339 3.937201 3.411534 1.095489 5.430910 3.446552 2.196272 3.044182 3.731229 6.281373 6.282818 7.670770 7.673765 8.287576 3.215577 3.718689 0.000000 4.643051 6.210360 3.939144 5.464231 2.170205 3.432276 3.438502 2.728830 1.096061 2.179155 6.406687 7.590656 2.894793 3.917396 4.129151 4.903142 4.997257 5.901883 5.919715 4.360762 0.000000 5.320942 4.926769 3.450272 4.742947 3.451508 3.910932 2.179880 4.706612 2.175567 1.095106 5.159598 6.244052 5.167578 5.811835 6.516282 7.040596 7.350162 5.208468 5.543114 2.538845 2.511336 0.000000 4.372587 2.123014 2.759418 2.682264 4.578444 3.743986 2.829558 5.854480 4.584016 3.828779 1.103458 3.401173 6.476796 6.780518 7.794919 8.049097 8.501299 3.732203 2.943760 2.691705 5.531998 4.383588 0.000000 4.607882 2.173584 3.644308 2.803734 5.648694 4.509026 4.215103 6.771041 5.996938 5.388954 1.119777 2.782017 7.499194 7.451135 8.701042 8.659087 9.227948 3.719165 2.569478 4.054144 7.009620 6.060817 1.798203 0.000000 5.737485 2.122925 4.047043 3.410220 6.209630 5.241505 4.031290 7.535829 6.158391 5.190350 1.104844 2.685062 8.239812 8.360568 9.559145 9.663582 10.209396 4.211425 3.736751 3.441186 7.118199 5.570574 1.788503 1.802095 0.000000 6.168413 2.118250 4.588270 3.408807 7.068471 5.879560 4.782391 8.407484 7.158717 6.154911 2.672082 1.105068 9.409668 8.916280 10.696288 10.265672 11.088613 3.567930 3.883042 4.065451 8.200245 6.590467 3.668651 3.101124 2.431356 0.000000 5.182655 2.180285 4.287474 2.806612 6.658018 5.298691 4.996714 7.809579 7.103066 6.398046 2.799080 1.120096 8.875631 8.120531 10.042431 9.381921 10.274547 2.889716 2.808540 4.639608 8.194892 7.085279 3.814316 2.667793 3.135802 1.797342 0.000000 5.314891 2.122076 3.969082 2.694898 6.387658 5.141173 4.404422 7.649712 6.637541 5.788202 3.402204 1.104756 8.827634 7.925605 10.047397 9.266107 10.248806 2.302313 3.285656 3.902299 7.697611 6.363673 4.227571 3.805445 3.673210 1.787918 1.800282 0.000000 4.562400 7.188262 4.932220 6.284097 2.733470 3.924559 5.003265 2.176417 2.901354 4.143646 7.044154 8.587219 1.095895 3.436763 2.177699 3.918267 3.444136 6.903028 6.286588 6.017458 2.579311 4.709760 6.106497 7.288101 7.885891 9.284580 8.908201 8.892439 0.000000 2.739708 6.477139 4.217137 5.050909 2.762191 2.977094 5.033464 2.186670 3.934419 4.929483 7.113268 7.410740 3.440031 1.096760 3.916856 2.173439 3.439690 4.970255 4.985826 6.031055 4.336258 5.879484 6.710719 7.259279 8.152762 8.414722 7.573150 7.261049 4.346428 0.000000 0.993681 5.183575 3.242866 3.800131 2.522459 1.985019 4.409650 2.442653 3.924639 4.685659 5.507056 6.156646 3.522063 2.340571 4.275632 3.368972 4.217284 4.087781 3.352490 5.352163 4.645274 5.766331 5.138448 5.412439 6.601829 7.148202 6.125757 6.301805 4.128287 2.259535 0.000000 6.017802 9.384090 7.065071 8.304515 4.705453 5.821141 7.343573 3.453832 5.158359 6.512837 9.282749 10.703268 2.173897 3.917770 1.095860 3.437270 2.179980 8.801861 8.128101 8.401736 4.687277 7.075969 8.409688 9.368510 10.194306 11.496885 10.891855 10.953907 2.503303 5.012575 5.246959 0.000000 4.748543 8.824528 6.567991 7.387823 4.717211 5.209385 7.357828 3.457122 5.810245 7.043686 9.302910 9.755260 3.918295 2.174869 3.438166 1.095916 2.179889 7.360791 7.131411 8.404633 5.859663 7.913914 8.828927 9.305244 10.371564 10.778452 9.792884 9.652557 5.014125 2.494777 3.905968 4.346484 0.000000 6.092370 10.065046 7.711276 8.753620 5.445896 6.313150 8.287872 3.952207 6.282602 7.672790 10.234092 11.198826 3.444788 3.445245 2.182941 2.181833 1.095495 8.993008 8.472762 9.383065 6.001936 8.401025 9.547994 10.224912 11.258152 12.137973 11.268917 11.278785 4.349471 4.344074 5.162046 2.514691 2.515310 0.000000 1.1921811 0.2190066 0.1998194 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= 198 198 199 200 200 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8308 LenP2D= 27178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.14D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -710.516839513865 -710.612720815570 -0.095881301705 -710.766390066882 -0.153669251312 -710.776930316919 -0.010540250037 -710.792237957334 -0.015307640415 -710.793255565688 -0.001017608354 -710.793279936565 -0.000024370877 -710.793292576053 -0.000012639488 -710.793322632321 -0.000030056268 -710.793322657285 -0.000000024965 -710.793322939854 -0.000000282568 -710.793323015863 -0.000000076009 -710.793323027386 -0.000000011523 -710.793323027914 -0.000000000528 -710.793323027971 -0.000000000057 -710.793323027983 -0.000000000012 -710.793323028 16 7.077061881913e+02 -3.921295272561e+03 1.368991559558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.01034467e-01 -4.29627434e-01 8.83035393e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 0.009739271 -0.024550992 -0.006505872 -0.001379364 -0.016238654 -0.004766364 0.003954800 -0.004680311 -0.001489643 -0.007921159 0.001238746 -0.001345593 0.000214987 0.004768825 0.001276242 -0.008575260 0.009144862 -0.000818568 -0.008750837 0.007150066 0.000096441 -0.009060235 0.000008982 0.000569197 0.005905459 0.003290073 0.003752691 -0.005461995 0.010195407 0.003048785 -0.000686554 0.016445383 -0.001279042 -0.000309520 0.016898853 0.003888783 -0.000115239 0.001729331 0.006664027 -0.002383531 -0.002438338 -0.007008909 0.005640589 -0.000773029 0.009650543 0.005893606 -0.002749325 -0.009818421 0.010020645 -0.003659264 -0.000151965 -0.002157704 -0.001269362 0.004018609 -0.001732038 0.001403603 0.001562872 -0.001538915 -0.001716356 0.000095640 0.003490577 0.001900270 0.000609397 -0.000614724 0.005039862 0.001246888 0.000753586 0.000009889 0.000018429 0.001523649 -0.010726179 -0.002883371 -0.002679100 -0.000151436 0.001104647 -0.001539716 -0.000522708 0.001956857 0.003559451 -0.010401612 -0.000560610 0.000478023 0.000315587 -0.002799817 -0.002779261 0.000744072 0.003152150 -0.002395985 0.001090185 -0.003540384 -0.000540171 0.001812392 0.000296558 0.002364137 -0.000674462 0.003950696 0.002306792 -0.000891688 -0.003966726 0.004775734 -0.001742673 -0.000024166 0.024550992 0.005643619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -710.801477033356 -710.801492160315 -0.000015126958 -710.801491947211 0.000000213104 -710.801492274348 -0.000000327138 -710.801492297044 -0.000000022696 -710.801492302386 -0.000000005342 -710.801492302626 -0.000000000240 -710.801492302604 0.000000000022 -710.801492302624 -0.000000000020 -710.801492303 9 7.070987953608e+02 -3.894511737916e+03 1.355895368036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 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 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 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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 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 1.13229 0.85946 0.94558 0.90289 1.10853 1.07343 1.27578 0.30348 0.32464 0.49929 1.15939 0.83095 0.83180 0.72671 0.89364 1.22265 0.89412 0.07649 0.43913 0.03086 1.17435 0.81388 0.75147 0.41554 0.89287 0.89983 0.80507 -0.17167 -0.10530 0.21142 1.17430 0.81414 0.72719 0.68185 0.81116 0.92491 0.91001 0.04487 0.21572 0.16990 1.17428 0.81388 0.74370 0.43946 0.88762 0.90150 0.83722 -0.12626 -0.11154 0.21483 1.17443 0.81373 0.76226 0.42774 0.95776 0.76044 0.81306 0.11367 0.07909 0.18722 1.17439 0.81398 0.75170 0.56902 0.95584 0.88304 0.77231 0.17629 0.05577 0.21604 1.17437 0.81386 0.74950 0.47504 0.89939 0.78956 0.90490 -0.09310 0.21453 -0.18893 1.17439 0.81400 0.75126 0.56035 0.93536 0.89096 0.78405 0.13155 0.11197 0.24058 1.17437 0.81415 0.74947 0.52703 0.90936 0.91201 0.79622 -0.03017 0.16276 0.24144 1.17429 0.81434 0.73310 0.69410 0.95137 0.92030 0.80381 0.22905 0.21241 0.09749 1.17430 0.81433 0.73452 0.68427 0.85372 0.91547 0.90312 0.14461 0.20199 0.19106 1.17440 0.81400 0.75263 0.56139 0.90748 0.78482 0.91519 0.07203 0.22956 0.19090 1.17438 0.81401 0.74771 0.57019 0.91487 0.78839 0.91131 0.11342 0.23924 0.17832 1.17442 0.81413 0.75584 0.52804 0.91302 0.77475 0.91375 0.06401 0.19805 0.08753 1.17442 0.81413 0.75548 0.52655 0.90399 0.77863 0.91871 0.00765 0.23052 0.11262 1.17442 0.81417 0.75529 0.53603 0.92624 0.78173 0.89398 0.14888 0.21718 -0.00679 0.51168 0.26307 0.50869 0.25953 0.51026 0.20827 0.51593 0.23907 0.51620 0.25910 0.51300 0.23938 0.50862 0.30154 0.51369 0.26612 0.51334 0.26646 0.50930 0.30283 0.51369 0.25964 0.51515 0.23303 0.51499 0.19726 0.47630 0.15094 0.51572 0.25575 0.51566 0.25387 0.51555 0.25182 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 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 -0.425368 -0.105754 0.312546 -0.474032 0.225310 -0.089402 -0.368397 0.260874 -0.394467 -0.256642 -0.630246 -0.617392 -0.402390 -0.451823 -0.223556 -0.222702 -0.241119 0.225256 0.231782 0.281474 0.244993 0.224694 0.247623 0.189840 0.220184 0.220196 0.187877 0.226670 0.251819 0.287751 0.372759 0.228531 0.230475 0.232637 0.00000 5.32196731e-01 -2.73431225e-01 1.33468369e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3527 -0.6950 0.3392 1.5582 -85.7307 -101.6847 -97.3897 -0.7535 0.4001 3.9290 9.2043 -6.7497 -2.4547 -0.7535 0.4001 3.9290 46.4660 27.2467 -19.2769 4.3348 -26.3125 0.5091 18.3741 3.7967 2.8028 9.6447 -5556.7118 -800.4492 -557.2192 -120.4535 40.3193 -79.2943 -108.0069 28.3222 -124.2499 -1186.9094 -1031.2873 -239.4842 2.5321 -10.1509 -31.4956 0 -710.8014923 3.239E-9 2.528E-5 6.8432029,-5.0182245,-1.8249784,-0.5602065,0.297454,2.921081 C01 [X(C15H17N1O1)] 0.5321967 -0.2734312 0.1334684 @ -0.000036808 -0.000048379 0.000023925 -0.000019416 -0.000047359 0.000009072 0.000080401 -0.000074529 -0.000031385 -0.000000432 0.000023912 -0.000008293 0.000030074 0.000049669 0.000045924 -0.000069201 0.000067946 -0.000004738 0.000031968 0.000071411 0.000064167 0.000006543 0.000009542 0.000030068 0.000026653 -0.000064727 -0.000043089 -0.000056388 -0.000004759 -0.000010282 -0.000007162 0.000011670 -0.000031049 0.000006432 0.000027086 0.000020538 -0.000022026 -0.000008471 -0.000019372 0.000003468 0.000003022 -0.000014081 0.000003730 -0.000018503 -0.000008987 -0.000008889 0.000015220 -0.000000445 -0.000000818 0.000006428 0.000009295 0.000013900 0.000001093 -0.000004911 -0.000009103 0.000014149 -0.000000291 0.000003573 -0.000008715 -0.000011844 -0.000005663 0.000000704 0.000008300 0.000004689 -0.000011123 0.000012151 0.000008233 -0.000009393 -0.000003392 -0.000002540 0.000007377 0.000005384 -0.000002216 -0.000011699 0.000000862 -0.000003574 -0.000009367 0.000002668 -0.000012900 0.000000603 -0.000013294 0.000002529 -0.000004874 0.000000896 0.000004939 -0.000009701 -0.000001381 0.000006580 0.000012796 0.000001002 0.000031201 0.000004759 -0.000021758 0.000000541 0.000003688 -0.000008054 -0.000001841 -0.000000040 0.000003296 -0.000006477 0.000000565 -0.000000902 210.1665999999999 AuxInfo=1/0/N:11,12,17,15,16,10,13,14,7,9,4,8,3,5,6,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:34ONC3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s1s3s5;s3;s5;s5;s7s9;s2;s2;s8;s8;s13;s14;s15s16;s4;s4;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000223210 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:11,12,17,15,16,10,13,14,7,9,4,8,3,5,6,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:34ONC3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s1s3s5;s3;s5;s5;s7s9;s2;s2;s8;s8;s13;s14;s15s16;s4;s4;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2721.inp" -scrdir="/scratch/" chk=000223210-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223210 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 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 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 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 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| 0.000178 0.000042 0.078913 0.029588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.276925e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1120.7160673192 204 476 204 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:11,12,17,15,16,10,13,14,7,9,4,8,3,5,6,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:34ONC3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s1s3s5;s3;s5;s5;s7s9;s2;s2;s8;s8;s13;s14;s15s16;s4;s4;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.217443 0.000000 2.404959 2.507808 0.000000 2.812891 1.482671 1.525291 0.000000 2.481081 4.969128 2.487592 3.878489 0.000000 1.411571 3.793315 1.419199 2.552719 1.427470 0.000000 3.697035 2.896711 1.412981 2.564387 2.842058 2.431559 0.000000 2.947160 6.304269 3.855968 5.096117 1.493755 2.545276 4.335806 0.000000 3.750901 5.142744 2.843237 4.368418 1.419172 2.440502 2.442378 2.532497 0.000000 4.225982 4.292831 2.460814 3.866061 2.461724 2.815848 1.413308 3.830335 1.409875 0.000000 4.644804 1.478015 3.115718 2.459007 5.276194 4.226798 3.379355 6.554993 5.398268 4.590826 0.000000 5.172207 1.475563 3.792975 2.458643 6.266051 4.998573 4.245390 7.543614 6.516349 5.656838 2.448840 0.000000 4.116973 7.291567 4.916941 6.208835 2.532776 3.701612 5.206952 1.422425 3.106490 4.467360 7.312680 8.614345 0.000000 3.039615 6.885048 4.510891 5.516468 2.544090 3.145083 5.217506 1.425771 3.698036 4.899700 7.324126 7.953638 2.444061 0.000000 5.059018 8.581636 6.211746 7.424996 3.832274 4.909715 6.588289 2.465440 4.463837 5.849102 8.604250 9.857435 1.411424 2.821921 0.000000 4.228850 8.239752 5.896789 6.857329 3.841415 4.505997 6.598431 2.468780 4.896205 6.187817 8.614030 9.286325 2.822476 1.413310 2.442671 0.000000 5.109496 9.006287 6.631224 7.710734 4.350408 5.241629 7.192399 2.856713 5.213299 6.594731 9.191913 10.163422 2.451764 2.451743 1.414993 1.413601 0.000000 3.117245 2.104088 2.153154 1.108749 4.303747 3.006648 3.105263 5.445663 4.832070 4.359045 3.385916 2.534021 6.695786 5.631316 7.849371 6.964802 7.971493 0.000000 2.415229 2.168698 2.164066 1.116378 4.086087 2.679920 3.415729 5.081690 4.844715 4.588257 2.688861 2.897040 6.146449 5.402552 7.258880 6.640771 7.477910 1.775547 0.000000 4.551307 2.503211 2.147956 2.731339 3.937201 3.411533 1.095490 5.430910 3.446552 2.196273 3.044183 3.731230 6.281373 6.282818 7.670770 7.673766 8.287576 3.215578 3.718689 0.000000 4.643052 6.210361 3.939144 5.464231 2.170205 3.432276 3.438502 2.728831 1.096062 2.179155 6.406688 7.590657 2.894793 3.917396 4.129151 4.903142 4.997257 5.901883 5.919715 4.360762 0.000000 5.320943 4.926769 3.450272 4.742947 3.451508 3.910931 2.179880 4.706613 2.175567 1.095106 5.159598 6.244052 5.167578 5.811835 6.516282 7.040596 7.350163 5.208468 5.543114 2.538844 2.511336 0.000000 4.372587 2.123014 2.759418 2.682265 4.578444 3.743986 2.829558 5.854480 4.584016 3.828780 1.103457 3.401174 6.476796 6.780518 7.794919 8.049098 8.501300 3.732204 2.943760 2.691706 5.531998 4.383588 0.000000 4.607883 2.173583 3.644308 2.803735 5.648694 4.509026 4.215103 6.771041 5.996937 5.388954 1.119777 2.782017 7.499194 7.451135 8.701042 8.659087 9.227949 3.719166 2.569479 4.054145 7.009621 6.060817 1.798203 0.000000 5.737485 2.122925 4.047042 3.410220 6.209629 5.241504 4.031289 7.535829 6.158390 5.190350 1.104843 2.685062 8.239811 8.360568 9.559144 9.663581 10.209396 4.211424 3.736751 3.441186 7.118199 5.570573 1.788502 1.802095 0.000000 6.168413 2.118250 4.588269 3.408807 7.068470 5.879559 4.782390 8.407484 7.158716 6.154911 2.672082 1.105068 9.409667 8.916279 10.696287 10.265672 11.088613 3.567929 3.883042 4.065450 8.200245 6.590466 3.668650 3.101124 2.431356 0.000000 5.182655 2.180284 4.287474 2.806612 6.658018 5.298691 4.996714 7.809579 7.103066 6.398046 2.799080 1.120096 8.875631 8.120532 10.042431 9.381922 10.274548 2.889716 2.808541 4.639608 8.194892 7.085279 3.814316 2.667793 3.135801 1.797342 0.000000 5.314891 2.122075 3.969081 2.694898 6.387658 5.141172 4.404422 7.649711 6.637540 5.788202 3.402204 1.104756 8.827634 7.925604 10.047396 9.266107 10.248806 2.302313 3.285655 3.902298 7.697610 6.363672 4.227571 3.805445 3.673210 1.787917 1.800283 0.000000 4.562400 7.188262 4.932220 6.284097 2.733470 3.924558 5.003265 2.176417 2.901354 4.143646 7.044155 8.587219 1.095894 3.436763 2.177699 3.918267 3.444135 6.903028 6.286588 6.017458 2.579312 4.709761 6.106497 7.288101 7.885891 9.284580 8.908201 8.892438 0.000000 2.739708 6.477140 4.217138 5.050909 2.762190 2.977094 5.033463 2.186669 3.934419 4.929483 7.113268 7.410740 3.440031 1.096759 3.916855 2.173439 3.439690 4.970255 4.985826 6.031055 4.336258 5.879483 6.710719 7.259279 8.152762 8.414722 7.573151 7.261049 4.346428 0.000000 0.993681 5.183575 3.242867 3.800131 2.522459 1.985020 4.409650 2.442653 3.924639 4.685659 5.507057 6.156647 3.522063 2.340572 4.275631 3.368972 4.217285 4.087782 3.352490 5.352164 4.645275 5.766332 5.138449 5.412439 6.601829 7.148202 6.125757 6.301805 4.128287 2.259535 0.000000 6.017802 9.384090 7.065072 8.304515 4.705453 5.821141 7.343573 3.453832 5.158359 6.512836 9.282750 10.703268 2.173897 3.917771 1.095860 3.437270 2.179979 8.801861 8.128101 8.401736 4.687277 7.075969 8.409689 9.368511 10.194305 11.496885 10.891855 10.953907 2.503303 5.012574 5.246959 0.000000 4.748542 8.824527 6.567991 7.387822 4.717210 5.209385 7.357827 3.457121 5.810245 7.043685 9.302910 9.755259 3.918295 2.174868 3.438166 1.095915 2.179889 7.360790 7.131411 8.404633 5.859663 7.913914 8.828927 9.305244 10.371563 10.778452 9.792884 9.652557 5.014125 2.494777 3.905968 4.346484 0.000000 6.092370 10.065046 7.711276 8.753620 5.445896 6.313151 8.287872 3.952206 6.282602 7.672789 10.234093 11.198826 3.444788 3.445246 2.182941 2.181833 1.095495 8.993008 8.472762 9.383065 6.001936 8.401025 9.547995 10.224912 11.258152 12.137972 11.268917 11.278785 4.349470 4.344074 5.162046 2.514691 2.515311 0.000000 C15H17NO 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 0 210.1665999999999 AuxInfo=1/0/N:11,12,17,15,16,10,13,14,7,9,4,8,3,5,6,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:34ONC3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;;s1s3s5;s3;s5;s5;s7s9;s2;s2;s8;s8;s13;s14;s15s16;s4;s4;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1921810 0.2190066 0.1998194 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= 9316 NPrTT= 47379 LenC2= 8308 LenP2D= 27178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.14D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -710.540604081092 -710.636441453825 -0.095837372733 -710.769451528576 -0.133010074751 -710.783570122955 -0.014118594379 -710.800081030554 -0.016510907599 -710.801384657988 -0.001303627434 -710.801411763380 -0.000027105392 -710.801424332829 -0.000012569450 -710.801446676420 -0.000022343591 -710.801446447772 0.000000228648 -710.801446913477 -0.000000465704 -710.801446941143 -0.000000027667 -710.801446953916 -0.000000012773 -710.801446954137 -0.000000000221 -710.801446954165 -0.000000000028 -710.801446954173 -0.000000000008 -710.801446954 16 7.070990558740e+02 -3.894512260924e+03 1.355895690777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942010. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 4.60D+02 1.02D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 7.49D+01 1.96D+00. 102 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 3.37D-01 4.93D-02. 102 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 9.02D-05 6.78D-04. 66 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 2.05D-08 1.32D-05. 4 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 1.60D-12 9.47D-08. 2 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 7.92D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 480 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.866 -11.618 163.404 13.656 8.354 108.782 414.819 -27.169 342.725 36.249 23.349 188.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2145.800S Sun Dec 3 18:50:53 2017 -18.78489 -13.98440 -9.96103 -9.92788 -9.91669 -9.91584 -9.91553 -9.91496 -9.91423 -9.91416 -9.91334 -9.90538 -9.90504 -9.90169 -9.90122 -9.89472 -9.89322 -0.96308 -0.83077 -0.79071 -0.76760 -0.71176 -0.68395 -0.68099 -0.65356 -0.62937 -0.61938 -0.57368 -0.55673 -0.53907 -0.53739 -0.50557 -0.48475 -0.46384 -0.43504 -0.42643 -0.41402 -0.40911 -0.40766 -0.39388 -0.38912 -0.38203 -0.37846 -0.35990 -0.35134 -0.33842 -0.33475 -0.33230 -0.32380 -0.31886 -0.31550 -0.31205 -0.31054 -0.29968 -0.28715 -0.28013 -0.24518 -0.23621 -0.20690 -0.18858 -0.15588 -0.05995 -0.05008 -0.02496 -0.01304 0.05787 0.07924 0.08540 0.09510 0.10332 0.10813 0.11684 0.11736 0.12618 0.13277 0.13508 0.14243 0.14413 0.14969 0.15728 0.16646 0.17118 0.17223 0.17680 0.17977 0.19830 0.20421 0.20556 0.20931 0.21370 0.21673 0.23354 0.24101 0.24500 0.25591 0.25914 0.26507 0.27296 0.28190 0.28373 0.29740 0.30140 0.31122 0.31910 0.32793 0.33156 0.33486 0.34725 0.35416 0.36113 0.36817 0.37096 0.37381 0.37949 0.38405 0.38505 0.39149 0.40076 0.40163 0.41163 0.41221 0.41896 0.42622 0.43488 0.43874 0.44961 0.47101 0.47740 0.48834 0.49092 0.51547 0.52394 0.52881 0.54532 0.55672 0.57381 0.59127 0.60507 0.61112 0.62455 0.63657 0.64128 0.65215 0.66007 0.67391 0.72147 0.73003 0.74538 0.79049 0.79640 0.80626 0.83367 0.84555 0.87936 0.90394 0.91972 0.92340 0.94176 0.94814 0.96069 0.97917 0.98758 1.00593 1.01754 1.02602 1.04106 1.04229 1.07718 1.09796 1.11390 1.13366 1.14225 1.15364 1.16173 1.18075 1.18882 1.22321 1.22916 1.26064 1.28536 1.28694 1.34303 1.38899 1.46849 1.48672 1.50792 1.74035 22.28515 22.43357 22.54163 22.54462 22.54793 22.57590 22.59929 22.62216 22.64952 22.66172 22.66772 22.71267 22.72250 22.76685 22.80242 31.53153 41.53351 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 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 -0.425372 -0.105807 0.312627 -0.473884 0.225066 -0.089456 -0.368319 0.260724 -0.394348 -0.256627 -0.630239 -0.617342 -0.402269 -0.451815 -0.223541 -0.222632 -0.241136 0.225192 0.231741 0.281436 0.244974 0.224698 0.247606 0.189838 0.220177 0.220199 0.187869 0.226646 0.251823 0.287782 0.372767 0.228526 0.230454 0.232641 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 -0.052604 -0.105807 0.312627 -0.016951 0.225066 -0.089456 -0.086883 0.260724 -0.149374 -0.031929 0.027383 0.017372 -0.150445 -0.164033 0.004985 0.007821 -0.008495 0.00000 5.23567788e-01 -1.67617523e-01 2.71044003e-01 2.54866453e+02 -1.16181848e+01 1.63404068e+02 1.36561162e+01 8.35421783e+00 1.08781795e+02 -8.7431 -6.2945 -0.4598 -0.0007 -0.0006 -0.0004 23.8778 53.5076 71.8853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9767 53.2079 71.8462 76.6781 81.2973 133.5419 171.8824 225.5607 229.9688 236.0474 255.2072 283.6348 290.9843 327.4654 349.3285 354.3081 402.2204 427.0310 466.3505 493.7016 530.0905 542.8733 566.8832 574.3472 607.0279 616.6822 700.6553 711.0360 746.4574 766.7952 795.0534 807.1647 815.5712 863.3990 866.1751 921.5940 932.2412 968.7786 982.6842 988.8697 998.3362 998.9285 1019.8198 1034.4027 1037.0768 1065.9538 1071.2786 1084.7429 1091.3224 1136.5023 1159.7439 1167.4184 1173.8760 1192.5776 1198.6857 1209.9246 1256.2722 1267.9972 1292.7135 1303.5375 1315.3196 1354.3618 1369.1286 1380.9444 1418.6894 1426.3941 1437.6232 1446.3097 1457.7163 1460.6294 1464.8404 1474.6284 1477.9764 1485.8994 1490.1318 1578.1731 1594.3468 1609.7754 1616.1553 2850.2191 2862.6237 2893.3358 2994.4408 3016.6484 3024.9154 3075.7202 3084.4911 3121.3093 3126.6859 3128.1060 3139.5825 3141.9075 3149.0378 3160.3109 3165.3121 3497.0239 3.3971 3.1568 4.0172 4.5036 3.4670 3.5538 4.6184 1.3688 2.4467 1.1271 3.4254 3.9707 5.0331 3.0535 3.6030 2.4593 2.6306 2.4031 3.4844 1.2317 6.5114 3.2156 3.8819 4.3029 6.0547 6.3264 5.4632 1.9982 2.9232 1.6470 1.6915 5.1504 4.6307 1.2901 3.6440 1.3419 1.3953 1.6128 1.8286 2.8270 1.3192 1.4497 2.8982 1.9174 1.6680 2.0567 2.1468 1.6683 1.2571 1.3989 1.2629 1.8157 1.0539 1.1471 1.8500 2.1120 1.8102 2.2429 1.6062 2.7207 1.4413 1.5474 4.4428 5.3876 1.1404 2.5717 1.3134 2.1672 1.3738 1.0696 1.5822 1.1109 1.0637 1.0620 2.5643 5.6680 6.5266 6.0269 6.8693 1.0568 1.0572 1.0681 1.0885 1.0722 1.0730 1.1010 1.1008 1.0859 1.0865 1.0863 1.0919 1.0915 1.0962 1.0989 1.1016 1.0651 0.0011 0.0053 0.0122 0.0156 0.0135 0.0373 0.0804 0.0410 0.0762 0.0370 0.1314 0.1882 0.2511 0.1929 0.2590 0.1819 0.2507 0.2582 0.4465 0.1769 1.0780 0.5583 0.7350 0.8363 1.3145 1.4175 1.5802 0.5952 0.9597 0.5706 0.6300 1.9770 1.8148 0.5666 1.6108 0.6715 0.7145 0.8918 1.0404 1.6287 0.7747 0.8523 1.7759 1.2088 1.0570 1.3769 1.4516 1.1566 0.8821 1.0646 1.0008 1.4579 0.8556 0.9612 1.5661 1.8217 1.6833 2.1247 1.5815 2.7238 1.4691 1.6723 4.9068 6.0534 1.3523 3.0828 1.5994 2.6710 1.7200 1.3445 2.0003 1.4233 1.3691 1.3815 3.3548 8.3175 9.7746 9.2019 10.5713 5.0581 5.1044 5.2684 5.7504 5.7487 5.7844 6.1366 6.1705 6.2334 6.2583 6.2628 6.3410 6.3482 6.4046 6.4667 6.5028 7.6744 0.2109 0.4431 0.7401 1.3543 0.5013 1.4736 0.2787 0.5170 0.1843 1.1044 2.6325 2.5642 0.9267 8.3941 3.3897 1.0673 5.1673 1.9990 3.8726 114.0458 8.3565 8.2424 4.1579 1.3942 11.3333 0.8961 2.5120 31.8997 10.7614 87.9940 20.1405 23.1318 8.2297 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