Gaussian 09 GINC-KIMIK2064 CBGUSER 000256791 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 318.1769999999998 0 1 AuxInfo=1/0/N:24,23,21,20,17,18,13,14,16,11,12,10,22,19,15,9,8,7,5,6,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1,22.1/rA:39OOO1O1OO1NN2N2C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s7;s9s10;s11;s11;s1s3s10;;s13s16;s14s16;s2s4s12;s1;s2;s5s6s16;s20;s21;s13;s14;s17;s18;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2887.inp" -scrdir="/scratch/" chk=000256791.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256791 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 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 6 7 7 7 8 9 10 10 11 11 12 13 13 14 14 16 16 16 17 18 20 20 20 21 21 21 23 23 23 24 24 24 15 20 19 21 15 19 22 39 22 8 10 11 9 12 12 15 13 14 19 17 25 18 26 17 18 22 27 28 23 29 30 24 31 32 33 34 35 36 37 38 1.3618 1.4733 1.3641 1.4693 1.2084 1.208 1.3786 0.9969 1.2092 1.3778 1.4062 1.4473 1.2922 1.4045 1.4067 1.4812 1.4025 1.4062 1.4808 1.3952 1.0991 1.3944 1.0936 1.4043 1.4038 1.4805 1.0964 1.0958 1.5109 1.1067 1.1046 1.5123 1.1039 1.1062 1.0983 1.1008 1.0978 1.0964 1.0994 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 15 19 22 8 8 10 7 8 7 7 12 7 7 13 9 9 10 11 11 17 11 11 18 1 1 3 17 17 18 13 13 16 14 14 16 2 2 4 1 1 1 23 23 29 2 2 2 24 24 31 5 5 6 20 20 20 33 33 34 21 21 21 36 36 37 1 2 5 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 20 21 39 10 11 11 9 12 12 15 15 13 14 14 10 19 19 17 25 25 18 26 26 3 10 10 18 22 22 16 27 27 16 28 28 4 12 12 23 29 30 29 30 30 24 31 32 31 32 32 6 16 16 33 34 35 34 35 35 36 37 38 37 38 38 117.7172 117.5402 112.1317 108.5294 121.8153 129.6456 109.9681 109.2432 104.6186 126.298 129.0832 120.101 118.2483 121.6391 107.6392 123.367 128.9592 118.861 121.2248 119.9133 118.9316 120.6751 120.3897 124.1905 108.4536 127.3537 120.5534 118.1804 121.2658 120.0577 120.163 119.779 119.9509 120.3514 119.6976 124.0122 109.3724 126.6032 109.8841 99.8395 108.2856 113.6705 113.2123 111.0129 109.7443 108.5391 100.1084 113.0271 113.4417 111.1185 119.4992 111.3638 129.1368 111.7934 111.5284 111.33 107.2601 107.4821 107.1994 111.5855 111.4498 111.4704 107.68 107.4889 106.9284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 15 15 15 21 21 19 19 19 39 39 10 11 8 8 11 11 8 8 10 10 7 8 8 7 7 15 15 7 7 12 12 7 7 14 14 7 7 13 13 9 9 10 10 11 11 25 25 11 11 26 26 18 18 22 22 17 17 22 22 17 17 18 18 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 1 1 1 1 1 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 20 20 20 19 19 21 21 21 22 22 8 8 10 10 10 10 11 11 11 11 9 12 12 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 3 10 23 29 30 4 12 24 31 32 6 16 9 9 12 15 12 15 13 14 13 14 12 10 19 9 19 9 19 1 3 1 3 17 25 17 25 18 26 18 26 2 4 2 4 16 27 16 27 16 28 16 28 13 27 13 27 14 28 14 28 5 6 5 6 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -3.0185 176.4799 76.7434 -163.5188 -47.3767 -4.409 176.7864 -75.8731 48.0938 164.5681 0.3141 -179.7944 -0.2381 -179.2036 -0.0096 179.8348 178.8487 -1.3069 -138.0968 40.6811 43.1771 -138.045 0.3874 -0.3904 -178.4246 0.2312 178.1198 -179.6072 -1.7186 133.9714 -46.5506 -46.2226 133.2555 179.6576 -0.6908 0.9221 -179.4263 -179.4212 -0.1121 -0.6631 178.646 -55.0002 126.2341 127.4092 -51.3565 -0.4719 179.7281 179.8719 0.0718 -0.0462 179.9635 -179.3573 0.6524 -0.2184 179.5824 179.9809 -0.2183 0.482 -179.5277 -179.7235 0.2668 179.6716 -0.4502 -0.1277 179.7506 50.3373 -69.7449 170.5661 -60.5763 179.3414 59.6525 171.545 51.4627 -68.2263 -169.0405 -48.6191 70.7678 69.6532 -169.9254 -50.5385 -58.0092 62.4123 -178.2008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 234 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 39 39 39 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= 15225 NPrTT= 79155 LenC2= 12325 LenP2D= 38337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.97D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00386 0.00613 0.00621 0.00780 0.00826 0.01024 0.01165 0.01403 0.01530 0.01597 0.01731 0.01805 0.01974 0.01996 0.02048 0.02066 0.02089 0.02093 0.02109 0.02115 0.02160 0.02185 0.02646 0.04821 0.05124 0.05180 0.05495 0.05613 0.05627 0.05679 0.05798 0.05840 0.05883 0.05924 0.06277 0.11583 0.11665 0.13740 0.13790 0.15448 0.15872 0.15974 0.15997 0.16000 0.16001 0.16001 0.16003 0.16011 0.16045 0.16090 0.21695 0.21992 0.22249 0.22927 0.23423 0.23505 0.23931 0.24372 0.24843 0.24960 0.24998 0.25000 0.25017 0.25029 0.25110 0.25461 0.25790 0.26764 0.30963 0.31211 0.31957 0.32963 0.33000 0.33184 0.33262 0.33596 0.33615 0.33738 0.33790 0.33848 0.33921 0.33939 0.34085 0.34098 0.34160 0.34396 0.34438 0.35118 0.35634 0.35979 0.36832 0.39742 0.40614 0.41319 0.41781 0.44366 0.44849 0.45180 0.45535 0.46848 0.47858 0.48272 0.49455 0.51637 0.51671 0.56241 0.60865 0.87905 0.99983 1.00549 RFO step: Lambda=-9.09873347D-08. 1 2 0.00075351 0.00000028 0.00000019 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 A65 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 2.60117 2.84171 2.61500 2.83115 2.37086 2.37913 2.65208 1.87947 2.37045 2.73357 2.60887 2.71311 2.51599 2.64259 2.66451 2.82343 2.67808 2.67885 2.79494 2.65842 2.06610 2.65589 2.06490 2.67940 2.68119 2.81146 2.06827 2.06523 2.89067 2.08015 2.08495 2.89283 2.08656 2.08088 2.08515 2.08364 2.08944 2.08969 2.08486 2.08404 2.03589 2.02900 1.90013 1.91032 2.06198 2.31026 1.86074 1.91419 1.83606 2.20854 2.23840 2.11311 2.05652 2.11297 1.90339 2.18398 2.19440 2.07608 2.10448 2.10252 2.08427 2.08419 2.11471 2.18609 1.91554 2.18154 2.09134 2.06291 2.12891 2.10453 2.10478 2.07379 2.09689 2.10350 2.08279 2.17526 1.95138 2.15654 1.93058 1.79626 1.88557 1.96405 1.95494 1.92470 1.92857 1.89561 1.80106 1.94718 1.95802 1.92732 2.12529 1.96292 2.19497 1.93772 1.93907 1.90833 1.90332 1.88709 1.88687 1.91233 1.93380 1.93669 1.88989 1.88779 1.90216 -0.11358 3.02236 1.53293 -2.64855 -0.61255 -0.05039 3.09439 -1.49404 0.64714 2.69277 0.00279 -3.13958 -0.01208 -3.12044 0.00935 -3.11290 3.11128 -0.01097 -2.53610 0.56904 0.64791 -2.53014 0.00963 -0.00410 -3.09115 -0.00354 3.08311 3.11827 -0.07826 2.00619 -1.14104 -1.11164 2.02432 3.12987 0.00350 0.02591 -3.10046 -3.12262 0.01432 -0.01748 3.11946 -0.24130 2.90344 2.96380 -0.17464 -0.01484 3.14071 3.11155 -0.01609 -0.00218 -3.13832 -3.13904 0.00801 -0.00434 3.12354 -3.13956 -0.01168 0.01299 -3.13399 -3.13523 0.00098 3.13118 -0.01122 -0.00389 3.13689 0.96556 -1.15578 3.04620 -1.03279 3.12905 1.04785 3.07019 0.94884 -1.13236 -3.04755 -0.96333 1.15222 1.12488 -3.07409 -0.95854 -1.04814 1.03608 -3.13156 -0.00001 -0.00001 -0.00001 0.00001 0.00005 0.00002 0.00000 0.00000 0.00001 -0.00009 0.00004 0.00001 0.00007 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00005 0.00001 -0.00006 -0.00004 0.00002 -0.00001 -0.00005 0.00006 -0.00003 0.00001 0.00002 -0.00001 0.00003 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0.00005 0.00001 -0.00006 -0.00005 0.00003 0.00002 -0.00001 -0.00006 0.00007 0.00001 -0.00006 0.00005 -0.00004 0.00004 0.00000 0.00037 0.00046 -0.00009 -0.00014 -0.00024 0.00047 -0.00011 0.00028 0.00027 0.00026 -0.00018 0.00016 0.00056 0.00046 -0.00050 -0.00020 -0.00037 -0.00007 0.00085 0.00070 0.00071 0.00057 -0.00037 0.00007 0.00005 0.00027 0.00031 -0.00004 -0.00001 0.00035 0.00044 0.00073 0.00081 -0.00012 -0.00033 0.00003 -0.00018 0.00013 0.00008 -0.00001 -0.00006 0.00045 -0.00012 0.00042 -0.00016 -0.00001 -0.00006 0.00019 0.00014 -0.00001 0.00003 0.00003 0.00007 -0.00001 0.00004 0.00001 0.00006 0.00003 -0.00001 0.00000 -0.00004 -0.00017 0.00018 -0.00015 0.00021 -0.00058 -0.00056 -0.00067 -0.00055 -0.00052 -0.00064 -0.00044 -0.00042 -0.00053 0.00065 0.00057 0.00056 0.00073 0.00065 0.00064 0.00064 0.00056 0.00055 2.60115 2.84167 2.61491 2.83121 2.37090 2.37916 2.65207 1.87946 2.37047 2.73327 2.60895 2.71319 2.51619 2.64256 2.66445 2.82341 2.67808 2.67880 2.79504 2.65842 2.06608 2.65594 2.06490 2.67942 2.68119 2.81155 2.06826 2.06522 2.89069 2.08012 2.08498 2.89282 2.08656 2.08087 2.08518 2.08362 2.08946 2.08969 2.08489 2.08404 2.03579 2.02894 1.90018 1.91051 2.06198 2.31008 1.86062 1.91422 1.83597 2.20835 2.23868 2.11305 2.05650 2.11305 1.90340 2.18404 2.19434 2.07604 2.10443 2.10262 2.08424 2.08423 2.11471 2.18615 1.91556 2.18146 2.09137 2.06289 2.12891 2.10452 2.10478 2.07379 2.09687 2.10352 2.08279 2.17529 1.95136 2.15654 1.93078 1.79618 1.88555 1.96396 1.95497 1.92466 1.92856 1.89553 1.80104 1.94722 1.95805 1.92735 2.12534 1.96293 2.19492 1.93767 1.93910 1.90835 1.90332 1.88703 1.88694 1.91235 1.93374 1.93674 1.88985 1.88783 1.90215 -0.11321 3.02282 1.53284 -2.64870 -0.61279 -0.04992 3.09428 -1.49375 0.64741 2.69303 0.00261 -3.13942 -0.01153 -3.11999 0.00886 -3.11310 3.11091 -0.01105 -2.53525 0.56974 0.64862 -2.52957 0.00926 -0.00402 -3.09111 -0.00326 3.08342 3.11823 -0.07827 2.00654 -1.14060 -1.11091 2.02514 3.12975 0.00317 0.02594 -3.10064 -3.12249 0.01440 -0.01749 3.11940 -0.24085 2.90331 2.96422 -0.17480 -0.01485 3.14065 3.11174 -0.01594 -0.00220 -3.13830 -3.13900 0.00808 -0.00436 3.12358 -3.13955 -0.01162 0.01301 -3.13401 -3.13523 0.00094 3.13101 -0.01104 -0.00404 3.13709 0.96498 -1.15634 3.04553 -1.03334 3.12853 1.04722 3.06974 0.94843 -1.13289 -3.04690 -0.96276 1.15278 1.12561 -3.07344 -0.95790 -1.04750 1.03664 -3.13101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000016 0.002920 0.000754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.294292e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 6 7 7 7 8 9 10 10 11 11 12 13 13 14 14 16 16 16 17 18 20 20 20 21 21 21 23 23 23 24 24 24 15 20 19 21 15 19 22 39 22 8 10 11 9 12 12 15 13 14 19 17 25 18 26 17 18 22 27 28 23 29 30 24 31 32 33 34 35 36 37 38 1.3765 1.5038 1.3838 1.4982 1.2546 1.259 1.4034 0.9946 1.2544 1.4465 1.3806 1.4357 1.3314 1.3984 1.41 1.4941 1.4172 1.4176 1.479 1.4068 1.0933 1.4054 1.0927 1.4179 1.4188 1.4878 1.0945 1.0929 1.5297 1.1008 1.1033 1.5308 1.1042 1.1012 1.1034 1.1026 1.1057 1.1058 1.1033 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 15 19 22 8 8 10 7 8 7 7 12 7 7 13 9 9 10 11 11 17 11 11 18 1 1 3 17 17 18 13 13 16 14 14 16 2 2 4 1 1 1 23 23 29 2 2 2 24 24 31 5 5 6 20 20 20 33 33 34 21 21 21 36 36 37 1 2 5 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 20 21 39 10 11 11 9 12 12 15 15 13 14 14 10 19 19 17 25 25 18 26 26 3 10 10 18 22 22 16 27 27 16 28 28 4 12 12 23 29 30 29 30 30 24 31 32 31 32 32 6 16 16 33 34 35 34 35 35 36 37 38 37 38 38 116.6477 116.2531 108.8694 109.4535 118.1425 132.3684 106.6123 109.6751 105.1987 126.54 128.2507 121.0722 117.8298 121.0643 109.056 125.1327 125.7301 118.9508 120.5777 120.4656 119.42 119.4153 121.1642 125.2535 109.7526 124.993 119.8251 118.1963 121.9775 120.5807 120.595 118.8196 120.1429 120.5214 119.335 124.6334 111.8058 123.5605 110.6143 102.9182 108.035 112.5315 112.0099 110.2769 110.4987 108.6102 103.1932 111.5655 112.1861 110.4271 121.7702 112.467 125.7628 111.0234 111.1007 109.3394 109.0524 108.1222 108.1096 109.5685 110.7984 110.9641 108.2826 108.1624 108.9855 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 15 15 15 21 21 19 19 19 39 39 10 11 8 8 11 11 8 8 10 10 7 8 8 7 7 15 15 7 7 12 12 7 7 14 14 7 7 13 13 9 9 10 10 11 11 25 25 11 11 26 26 18 18 22 22 17 17 22 22 17 17 18 18 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 1 1 1 1 1 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 15 15 20 20 20 19 19 21 21 21 22 22 8 8 10 10 10 10 11 11 11 11 9 12 12 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 3 10 23 29 30 4 12 24 31 32 6 16 9 9 12 15 12 15 13 14 13 14 12 10 19 9 19 9 19 1 3 1 3 17 25 17 25 18 26 18 26 2 4 2 4 16 27 16 27 16 28 16 28 13 27 13 27 14 28 14 28 5 6 5 6 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -6.5078 173.1684 87.8304 -151.751 -35.0965 -2.8872 177.2954 -85.602 37.0784 154.2846 0.1598 -179.8848 -0.6922 -178.7882 0.5359 -178.3561 178.2633 -0.6287 -145.3077 32.6036 37.1226 -144.9662 0.552 -0.2347 -177.11 -0.2027 176.6493 178.6638 -4.4842 114.9463 -65.3765 -63.6922 115.985 179.3282 0.2005 1.4846 -177.6431 -178.9128 0.8205 -1.0014 178.7319 -13.8256 166.3547 169.8133 -10.0064 -0.85 179.9495 178.2787 -0.9218 -0.1251 -179.8127 -179.8536 0.4588 -0.2489 178.9656 -179.8838 -0.6692 0.7442 -179.5645 -179.6352 0.0561 179.4036 -0.6431 -0.2229 179.7303 55.3225 -66.2214 174.5345 -59.1744 179.2816 60.0376 175.9086 54.3647 -64.8794 -174.6116 -55.1949 66.0172 64.4506 -176.1326 -54.9205 -60.0539 59.3629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 318.1769999999998 AuxInfo=1/0/N:24,23,21,20,17,18,13,14,16,11,12,10,22,19,15,9,8,7,5,6,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1,22.1/rA:39OOO1O1OO1NN2N2C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s7;s9s10;s11;s11;s1s3s10;;s13s16;s14s16;s2s4s12;s1;s2;s5s6s16;s20;s21;s13;s14;s17;s18;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.875239 0.000000 2.272466 5.414574 0.000000 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0.08370 0.18540 0.17745 1.17444 0.81382 0.80313 0.17589 0.80798 0.90615 0.80073 0.10292 0.07235 0.09322 1.17431 0.81394 0.75741 0.43131 0.88985 0.86394 0.87770 -0.05368 0.00784 -0.02382 1.17437 0.81397 0.75369 0.57796 0.93187 0.83395 0.85371 0.08837 0.18676 0.16071 1.17438 0.81399 0.75438 0.56963 0.93361 0.83036 0.85537 0.03360 0.16983 0.17654 1.17446 0.81387 0.80275 0.20168 0.89412 0.80128 0.81332 0.06487 0.13237 0.07976 1.17443 0.81418 0.75479 0.59706 0.95169 0.65287 0.97922 0.12873 0.04132 0.15728 1.17442 0.81419 0.75409 0.58993 0.67159 0.95331 0.96164 0.03732 0.13645 0.15872 1.17455 0.81384 0.80914 0.18152 0.93341 0.77628 0.77546 0.14477 0.13908 0.13256 1.17418 0.81440 0.72719 0.67344 0.89228 0.92529 0.92142 0.15364 0.21140 0.19182 1.17419 0.81440 0.72759 0.67157 0.91499 0.91046 0.91234 0.19473 0.18093 0.18406 0.50171 0.19296 0.50955 0.21290 0.50897 0.21393 0.50858 0.20591 0.51360 0.26007 0.51082 0.25357 0.51195 0.26265 0.51424 0.26229 0.50965 0.25706 0.50844 0.23260 0.50937 0.26031 0.51052 0.26485 0.50852 0.25072 0.50887 0.23522 0.46842 0.14365 0.6304 -2.6963 -3.1891 4.2235 -119.5505 -135.3463 -139.2746 -13.6164 3.3136 3.4339 11.8400 -3.9558 -7.8842 -13.6164 3.3136 3.4339 67.0381 -81.2227 7.9833 -2.3892 70.1898 -100.2922 -18.1469 7.0145 -14.6625 17.2117 -9193.6407 -2316.1442 -561.6264 -133.7156 330.4933 119.1404 37.2584 -66.3490 -2.9697 -2206.0892 -1938.6302 -492.5948 12.7696 -4.7479 83.3065 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 0 0 0 318.1769999999998 AuxInfo=1/0/N:24,23,21,20,17,18,13,14,16,11,12,10,22,19,15,9,8,7,5,6,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1,22.1/rA:39OOO1O1OO1NN2N2C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s7;s9s10;s11;s11;s1s3s10;;s13s16;s14s16;s2s4s12;s1;s2;s5s6s16;s20;s21;s13;s14;s17;s18;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.586690 0.000000 2.337154 5.462527 0.000000 3.052803 2.340975 3.716379 0.000000 8.490419 10.905049 7.849808 10.552893 0.000000 8.090121 11.048688 6.982475 10.236390 2.323115 0.000000 3.443267 4.546959 3.248265 4.306734 6.426778 6.533208 0.000000 4.487672 4.122003 4.531025 4.633487 6.994858 7.450988 1.446544 0.000000 4.304361 2.816502 4.640901 3.690439 8.292984 8.653601 2.228534 1.331406 0.000000 2.348852 3.713208 2.440559 3.006006 7.566715 7.425122 1.380557 2.308380 2.287168 0.000000 4.125401 5.979901 3.588381 5.575940 5.033727 5.116770 1.435715 2.472430 3.568186 2.576558 0.000000 3.107149 2.371267 3.578592 2.414808 8.628758 8.679879 2.216913 2.232011 1.398400 1.410000 3.639789 0.000000 4.300253 6.824049 3.116385 5.977705 4.857220 4.306182 2.483936 3.710220 4.668951 3.183376 1.417181 4.459098 0.000000 5.192533 6.755325 4.965371 6.700594 4.182474 4.888189 2.443588 2.869096 4.135512 3.724771 1.417585 4.556619 2.468038 0.000000 1.376478 4.536716 1.254606 3.027609 7.858363 7.345399 2.567964 3.761321 3.743995 1.494096 3.240674 2.613221 3.274064 4.515059 0.000000 6.296350 8.791677 5.478057 8.250016 2.403925 2.443009 4.249404 5.069703 6.301459 5.297475 2.814249 6.449979 2.453354 2.447646 5.530888 0.000000 5.453002 8.201887 4.273813 7.360743 3.707070 2.900108 3.757064 4.847625 5.935148 4.560431 2.432594 5.831504 1.406775 2.829844 4.552241 1.417879 0.000000 6.183225 8.145924 5.759099 7.957829 2.777046 3.710639 3.733250 4.242475 5.527902 4.954412 2.437639 5.907561 2.839309 1.405435 5.512145 1.418822 2.454488 0.000000 3.358225 1.383796 4.091469 1.258982 10.053353 9.988472 3.654684 3.652653 2.554111 2.571232 5.046983 1.479021 5.714573 6.015414 3.200165 7.833572 7.109973 7.354126 0.000000 1.503767 5.707092 2.796584 3.814416 9.277205 8.601097 4.831281 5.960699 5.769936 3.750913 5.320628 4.505507 5.187321 6.412132 2.452086 7.129972 6.173124 7.233941 4.483276 0.000000 5.457090 1.498181 6.394780 2.779734 12.358018 12.411051 5.969814 5.612878 4.305048 5.002692 7.396156 3.757096 8.143841 8.227611 5.564913 10.205113 9.538466 9.610456 2.448168 6.311281 0.000000 7.601303 10.278754 6.717976 9.684433 1.403420 1.254389 5.736835 6.525036 7.776002 6.759764 4.301412 7.934728 3.795796 3.823596 6.883288 1.487762 2.493439 2.542100 9.308355 8.293782 11.688865 0.000000 2.494185 7.034513 3.351132 5.267427 8.608657 7.823735 5.318524 6.589928 6.670986 4.543814 5.415442 5.553406 5.081112 6.363687 3.240982 6.650709 5.761572 6.921373 5.805101 1.529674 7.754118 7.624619 0.000000 6.349240 2.488821 6.809430 3.363318 13.001056 12.921574 6.593972 6.212617 4.935459 5.662266 8.002160 4.457361 8.628740 8.923159 6.204012 10.789732 10.031119 10.283501 3.213495 7.135801 1.530822 12.263614 8.613517 0.000000 3.915137 6.572144 2.243368 5.424096 5.833558 4.972053 2.729647 4.043733 4.758221 2.981252 2.186368 4.285828 1.093331 3.458431 2.740927 3.445775 2.175789 3.932325 5.355710 4.649939 7.781090 4.668379 4.676617 8.159673 0.000000 5.477639 6.422950 5.587097 6.729362 4.838268 5.855504 2.643728 2.547003 3.767834 3.912947 2.173720 4.440153 3.449924 1.092696 4.935611 3.445951 3.922307 2.181439 5.885375 6.810054 7.912437 4.719565 6.890833 8.680822 4.350369 0.000000 5.947880 8.958268 4.507571 7.900405 4.050352 2.567065 4.656200 5.814080 6.833629 5.288149 3.432723 6.606663 2.178120 3.924081 5.038001 2.168966 1.094482 3.438522 7.791397 6.446963 10.231242 2.671797 5.911943 10.651259 2.518218 5.016611 0.000000 7.088241 8.859586 6.822035 8.855322 2.411477 4.012982 4.616032 4.902948 6.194933 5.873252 3.434305 6.717359 3.932076 2.174793 6.506550 2.174106 3.440513 1.092871 8.173616 8.155784 10.341109 2.759520 7.795811 11.060798 5.025045 2.525943 4.332554 0.000000 2.052589 5.614730 3.783974 3.835416 10.131996 9.582845 5.491909 6.463771 6.104351 4.344617 6.121371 4.828586 6.149483 7.131010 3.254826 8.038326 7.162773 8.023387 4.551560 1.100768 6.031259 9.220554 2.200464 6.975849 5.667920 7.399873 7.492978 8.890133 0.000000 2.122716 5.822631 2.494149 3.664580 9.702581 8.825989 5.122956 6.268276 6.024724 3.966028 5.642523 4.693014 5.338060 6.871405 2.562629 7.463026 6.355125 7.686798 4.537707 1.103309 6.318355 8.617663 2.195947 6.925940 4.602859 7.342322 6.510485 8.674642 1.808525 0.000000 5.028249 2.125923 6.150863 2.455371 12.532174 12.467134 6.190560 6.068208 4.830070 5.061701 7.572237 4.007530 8.213489 8.479969 5.339657 10.337959 9.600188 9.829615 2.574434 5.669980 1.104163 11.803833 7.147118 2.192068 7.780862 8.245821 10.233391 10.601854 5.262917 5.668422 0.000000 6.181440 2.051861 7.308958 3.763715 12.836804 13.060376 6.555722 6.028861 4.711256 5.710037 7.980901 4.400801 8.854493 8.668524 6.385725 10.781119 10.226869 10.068009 3.265620 7.081437 1.101152 12.265743 8.478257 2.197504 8.591226 8.226906 10.984976 10.714124 6.716208 7.202994 1.811190 0.000000 2.723801 7.159186 4.013673 5.673040 8.287042 7.751608 5.320829 6.515208 6.659855 4.698604 5.355744 5.670987 5.213028 6.097030 3.636734 6.493354 5.814953 6.624170 6.031313 2.183680 7.952859 7.443404 1.103411 8.959018 5.032794 6.533213 6.088474 7.395306 2.555642 3.111240 7.380529 8.563435 0.000000 2.811385 7.347961 2.881396 5.572640 7.836212 6.869486 5.008534 6.385302 6.639171 4.407262 4.882315 5.600335 4.309793 5.872965 3.085016 5.850761 4.869878 6.296367 6.047294 2.184049 8.184690 6.762794 1.102614 8.931296 3.870998 6.544998 4.907455 7.217111 3.114279 2.520812 7.678343 8.963146 1.796545 0.000000 3.446001 7.853663 4.174602 5.960786 9.445155 8.519493 6.402907 7.675006 7.705576 5.577731 6.484930 6.533598 6.054101 7.434065 4.214709 7.562906 6.644592 7.923950 6.639143 2.163945 8.432186 8.434036 1.105684 9.260765 5.585428 7.982214 6.668560 8.787039 2.536560 2.561571 7.724450 9.167959 1.788580 1.787792 0.000000 7.171705 3.442541 7.708041 4.175163 14.086126 13.979783 7.668825 7.302328 6.013173 6.690243 9.077260 5.508369 9.678980 10.004946 7.129797 11.865197 11.083921 11.367613 4.192489 7.823501 2.167996 13.338066 9.333131 1.105817 9.174657 9.752206 11.679601 12.143964 7.557228 7.580578 2.557279 2.536369 9.697523 9.720091 9.897279 0.000000 6.910893 2.714704 7.224678 4.037283 12.909522 12.940549 6.603646 6.016791 4.760902 5.864927 8.000629 4.586677 8.706183 8.829070 6.619519 10.766069 10.086036 10.190191 3.602992 7.844022 2.181741 12.235432 9.272396 1.103261 8.313646 8.521666 10.751189 10.916847 7.771207 7.660883 3.106937 2.549430 9.579820 9.508732 9.996342 1.790379 0.000000 5.944255 2.803158 6.111922 2.905967 12.666772 12.405636 6.301992 6.113551 4.932500 5.295292 7.654658 4.267478 8.118643 8.701614 5.673404 10.384566 9.514864 10.013525 3.041768 6.633700 2.183501 11.834856 8.110731 1.102825 7.540565 8.592926 10.048018 10.863084 6.581091 6.279851 2.516781 3.111492 8.573204 8.353881 8.724580 1.788668 1.795847 0.000000 9.344806 11.882648 8.641953 11.473166 0.994571 2.388820 7.387115 7.979508 9.278094 8.501297 5.979569 9.592969 5.691670 5.173352 8.721354 3.259509 4.445433 3.768214 11.008413 10.051780 13.329938 1.965095 9.293847 13.960266 6.613177 5.828821 4.596460 3.373555 10.922180 10.459783 13.488052 13.821001 8.978885 8.487790 10.069829 15.044668 13.873404 13.602338 0.000000 0.4486473 0.1083224 0.0925133 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= 254 254 254 254 254 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 79155 LenC2= 12246 LenP2D= 38026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.22D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 252 252 252 252 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1194.18182569448 -1193.30801377154 0.873811922942 -1194.09628218485 -0.788268413316 -1194.54459969483 -0.448317509980 -1194.57483734629 -0.030237651456 -1194.67904169985 -0.104204353559 -1194.68566534232 -0.006623642471 -1194.68687997263 -0.001214630310 -1194.68712877246 -0.000248799827 -1194.68715089749 -0.000022125039 -1194.68709134058 0.000059556912 -1194.68709336205 -0.000002021464 -1194.68709233709 0.000001024953 -1194.68709450340 -0.000002166301 -1194.68709467146 -0.000000168064 -1194.68709467898 -0.000000007523 -1194.68709467925 -0.000000000270 -1194.68709467934 -0.000000000087 -1194.68709467932 0.000000000022 -1194.68709468 19 1.190554694960e+03 -6.794937335016e+03 2.409135382603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.48035873e-01 -1.06082324e+00 -1.25468608e+00 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 8 8 8 8 8 8 7 7 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 0.013400505 0.008411466 -0.010843665 -0.008115817 0.011299070 -0.013842631 -0.044002973 -0.031274257 0.046024835 0.019632537 -0.042642060 0.053337702 -0.007026485 0.019949773 -0.022595568 -0.030355807 -0.046085249 0.046375125 0.000390157 -0.031709190 0.006981938 -0.041586213 0.038358240 -0.006965237 0.042519574 -0.006583465 0.001130315 0.000684588 0.006227473 0.004042478 0.016500724 0.005222742 -0.002370806 -0.014657814 -0.001407108 -0.001479409 0.005306210 -0.007031128 0.011956901 0.005597171 0.006646241 -0.004701633 0.033691097 0.033095788 -0.033316654 -0.008440045 -0.003928289 0.002912277 -0.004251492 -0.006589808 0.005987610 -0.004180686 0.008266748 -0.008880750 -0.024920831 0.029829409 -0.038378100 0.012629008 -0.002192267 -0.001310434 0.002181895 -0.001225100 -0.011805208 0.023224856 0.030260841 -0.030165104 -0.011408426 -0.005407977 -0.002703661 0.004898092 0.005128564 0.009946097 -0.002090958 0.004094711 -0.004032404 0.001716786 -0.000943750 0.000959514 -0.000466990 0.001377092 -0.001188647 0.000739085 -0.001743338 0.001848804 -0.003747714 -0.007142859 0.002876954 -0.000248076 -0.002382713 -0.000863304 0.002751745 -0.000334390 0.000075910 0.006472726 -0.003023022 0.003801186 0.002594347 0.001762078 -0.003795326 -0.000173521 0.000266923 0.002169891 0.002164061 -0.004789396 0.000148793 0.005448337 -0.001708401 -0.002031382 -0.000960695 0.002538320 -0.003527257 -0.000600461 -0.002214979 0.001053362 0.004691502 -0.002376736 0.003167490 0.053337702 0.017066824 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1194.71123896134 -1194.71127733777 -0.000038376424 -1194.71127684539 0.000000492378 -1194.71127750856 -0.000000663174 -1194.71127757548 -0.000000066919 -1194.71127759448 -0.000000018994 -1194.71127759523 -0.000000000756 -1194.71127759529 -0.000000000062 -1194.71127759526 0.000000000030 -1194.71127760 9 1.189386653802e+03 -6.749729218919e+03 2.387338570116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828508 -18.821423 -18.812992 -18.788436 -18.776356 -18.769548 -14.121285 -14.086574 -14.056723 -10.065828 -10.049880 -10.045954 -9.998660 -9.990249 -9.972142 -9.970179 -9.961566 -9.949006 -9.938214 -9.937863 -9.937676 -9.936827 -9.905286 -9.896928 -1.038487 -1.029623 -1.026670 -1.015947 -0.956901 -0.946096 -0.939119 -0.886198 -0.810830 -0.781708 -0.731411 -0.719096 -0.711141 -0.704740 -0.657387 -0.635755 -0.626653 -0.593952 -0.589447 -0.575834 -0.564706 -0.535608 -0.518775 -0.504672 -0.490924 -0.484318 -0.467621 -0.457458 -0.439296 -0.430002 -0.429392 -0.424326 -0.419268 -0.413510 -0.412304 -0.411134 -0.405622 -0.400894 -0.399977 -0.378267 -0.369953 -0.367940 -0.358807 -0.356634 -0.349262 -0.348095 -0.339738 -0.332531 -0.330333 -0.313780 -0.309128 -0.305184 -0.299535 -0.286923 -0.278169 -0.273743 -0.261852 -0.258365 -0.253753 -0.250130 -0.245897 -0.244027 -0.238486 -0.119981 -0.095738 -0.081498 -0.067586 -0.062753 -0.012668 0.024050 0.029691 0.040712 0.050508 0.062474 0.078444 0.081252 0.089101 0.093070 0.097985 0.102679 0.121031 0.128202 0.131456 0.134452 0.139194 0.141462 0.147672 0.152972 0.154538 0.157747 0.162652 0.167643 0.173018 0.176610 0.186013 0.189813 0.193259 0.197286 0.200869 0.210211 0.216173 0.229963 0.233246 0.239633 0.243612 0.246087 0.251512 0.256323 0.259122 0.262809 0.267322 0.272140 0.277507 0.286222 0.290326 0.295654 0.303356 0.306564 0.310607 0.314492 0.322951 0.325842 0.334352 0.336604 0.348944 0.356672 0.361673 0.365468 0.376721 0.381620 0.385613 0.390425 0.396911 0.404116 0.405030 0.409960 0.411082 0.412675 0.426741 0.435603 0.441757 0.453357 0.461308 0.466272 0.476430 0.491022 0.494316 0.498927 0.505628 0.512804 0.523367 0.547080 0.559722 0.577215 0.592642 0.595796 0.599654 0.616747 0.630086 0.640297 0.642051 0.651531 0.666664 0.677149 0.689159 0.690286 0.699574 0.746196 0.752799 0.782597 0.784424 0.796189 0.803123 0.811226 0.814983 0.820714 0.827543 0.844704 0.856729 0.865549 0.871415 0.879494 0.895072 0.900238 0.910226 0.930489 0.936308 0.944447 0.949708 0.995339 1.005021 1.025106 1.028023 1.040959 1.050331 1.063682 1.070097 1.073396 1.081833 1.082485 1.088034 1.094415 1.104368 1.120157 1.125569 1.203259 1.225503 1.234508 1.260823 1.283894 1.303358 1.325339 1.383511 1.415501 1.467378 1.503638 1.567812 1.657098 1.689343 1.710893 1.736791 1.782472 22.227171 22.289223 22.452786 22.471891 22.482825 22.516623 22.538569 22.549613 22.567260 22.603062 22.610710 22.622317 22.688940 22.700738 22.753071 31.374512 31.455927 31.534256 41.448498 41.487309 41.503346 41.529846 41.531555 41.559787 29.115334 29.116192 29.115382 29.116647 29.117137 29.117065 22.043692 22.047765 22.045417 15.956153 15.956793 15.956051 15.952596 15.956244 15.951409 15.959545 15.959528 15.953929 15.954073 15.954117 15.954350 15.953726 15.956758 15.956824 2.169509 2.252008 2.507350 2.469484 2.813850 2.847975 2.805556 2.084919 1.617297 1.852508 1.763795 1.595789 1.616591 1.617039 1.767851 1.775872 1.759779 1.585265 1.853646 1.602517 1.699143 1.477449 1.810070 1.579327 1.610155 1.675943 1.614576 1.394613 1.769617 1.606303 1.779364 1.500514 1.779615 1.696947 1.558594 1.491229 1.560538 1.794779 1.597795 1.624542 1.584435 1.325518 1.400388 1.289036 1.740761 1.569137 1.510661 1.576899 1.398846 1.692467 1.632210 1.923597 1.871779 2.342661 2.307334 1.775878 2.336607 1.261707 2.232598 2.122172 2.375692 1.915011 2.361492 1.908008 2.144482 2.294348 1.602804 2.131505 2.076167 2.329418 1.589740 2.348137 2.327939 2.462306 1.512809 1.430797 1.254231 2.088671 1.096688 1.225871 2.307883 1.774113 2.102735 2.023885 1.543329 0.975292 1.485615 1.530123 1.172194 1.278902 1.736618 1.329805 1.947018 1.467591 1.340807 1.458428 1.236161 1.652519 1.840305 1.873795 1.802444 1.719380 2.047725 1.684180 1.395821 1.818225 1.519909 1.863139 1.430335 1.548597 1.626686 1.558997 1.391275 1.801410 1.423666 1.586464 1.683375 1.513284 1.708414 1.828173 1.911112 1.867523 1.845576 1.723599 1.581939 1.811004 2.045559 2.158583 1.843026 2.072302 1.980550 1.609346 2.723841 2.112788 1.778179 2.193630 2.368317 2.173773 1.990978 2.142158 2.210934 2.202798 2.236080 1.970390 2.466302 1.781060 2.272234 2.790412 2.534111 1.736761 2.608034 2.281519 2.201068 2.214266 2.263551 2.846420 2.896457 2.362742 2.087140 2.289922 2.556015 2.561600 2.120164 2.383000 2.503581 2.359413 2.380690 2.476794 2.570853 2.609615 2.604809 2.661960 2.717040 2.575543 2.711694 2.708965 2.637203 2.580963 2.563674 2.702502 2.719428 2.878978 2.727044 2.803184 2.852038 2.845518 2.942591 2.840205 2.926983 2.838577 2.775683 2.772023 3.004023 2.868838 2.875007 2.760562 2.682349 2.724698 2.644580 2.685093 2.790977 2.828816 2.910237 2.731500 2.741474 3.165677 2.647846 3.116300 2.815335 2.924904 2.899047 3.776883 2.908331 3.868867 3.049845 4.298545 4.830338 5.082623 5.109871 5.169426 5.261816 5.358439 57.413155 57.414070 57.406583 57.406293 57.405805 57.403441 57.400769 57.406839 57.394760 57.381025 57.381232 57.390724 57.395223 57.399046 57.382938 80.098336 80.053459 80.057686 105.853803 105.849092 105.848251 105.841725 105.841441 105.838637 1.189386653802D+03 PT7386.800S 2018-02-23T17:57:59.000+01:00 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 37 38 39 O O O O O O N N 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 -0.242962 -0.229000 -0.216297 -0.204501 -0.447407 -0.216102 -0.311739 -0.043375 -0.062182 0.108843 0.469812 -0.070220 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0.93631 0.94445 0.94971 0.99534 1.00502 1.02511 1.02802 1.04096 1.05033 1.06368 1.07010 1.07340 1.08183 1.08249 1.08803 1.09442 1.10437 1.12016 1.12557 1.20326 1.22550 1.23451 1.26082 1.28389 1.30336 1.32534 1.38351 1.41550 1.46738 1.50364 1.56781 1.65710 1.68934 1.71089 1.73679 1.78247 22.22717 22.28922 22.45279 22.47189 22.48283 22.51662 22.53857 22.54961 22.56726 22.60306 22.61071 22.62232 22.68894 22.70074 22.75307 31.37451 31.45593 31.53426 41.44850 41.48731 41.50335 41.52985 41.53156 41.55979 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13243 0.85923 0.95542 0.89837 1.22814 1.01786 1.16285 0.43298 0.20236 0.34515 1.13242 0.85924 0.95406 0.90328 0.98965 1.19498 1.22577 0.17178 0.37765 0.43156 1.13255 0.85912 0.97590 0.87560 1.02733 1.27744 1.06576 0.35976 0.40634 0.25894 1.13253 0.85915 0.97449 0.86772 1.29274 1.04368 1.03724 0.43543 0.24952 0.36069 1.13236 0.85939 0.95257 0.89224 1.03334 1.21414 1.19884 0.25562 0.45782 0.44218 1.13254 0.85915 0.97665 0.85746 1.24582 1.05699 1.06917 0.38640 0.33205 0.32698 1.15938 0.83071 0.84349 0.77817 0.99825 0.94353 1.08545 0.13924 0.12992 0.41193 1.16046 0.82953 0.94590 0.88762 0.90692 0.90853 0.89494 0.06375 0.17411 0.27447 1.16007 0.82987 0.91775 0.81127 0.93016 1.04361 0.85299 0.03588 0.19447 0.26330 1.17427 0.81393 0.76203 0.33785 0.86800 0.89139 0.84260 -0.02487 -0.06678 0.17185 1.17437 0.81410 0.76760 0.32257 0.78784 0.89307 0.89638 -0.06973 0.02216 -0.05851 1.17431 0.81383 0.76261 0.48132 0.91631 0.83499 0.85757 0.02777 0.03852 0.23221 1.17435 0.81402 0.75353 0.56433 0.93728 0.83464 0.85496 0.07945 0.18304 0.17069 1.17436 0.81403 0.75376 0.56191 0.92721 0.83880 0.85548 0.05949 0.18328 0.18626 1.17454 0.81388 0.80150 0.23672 0.76604 0.88066 0.81953 0.14800 0.07576 0.06020 1.17434 0.81398 0.75657 0.44558 0.88454 0.85732 0.87202 -0.07084 0.02156 -0.02189 1.17440 0.81398 0.75450 0.58476 0.92507 0.82558 0.85442 0.07146 0.18305 0.16762 1.17440 0.81400 0.75444 0.57938 0.93327 0.82461 0.84864 0.05009 0.17180 0.16534 1.17455 0.81386 0.80142 0.21995 0.87749 0.82594 0.76360 0.06162 0.07691 0.13630 1.17446 0.81418 0.75395 0.61104 0.93743 0.64339 0.98881 0.11261 0.04084 0.17634 1.17445 0.81418 0.75189 0.60766 0.66632 0.96855 0.93742 0.05257 0.16013 0.12554 1.17464 0.81387 0.80726 0.23078 0.91384 0.76130 0.76681 0.14082 0.14094 0.13319 1.17422 0.81441 0.72760 0.67725 0.87459 0.91188 0.93480 0.13615 0.19071 0.22012 1.17423 0.81441 0.72793 0.67546 0.91555 0.93156 0.87239 0.19898 0.21872 0.13430 0.50600 0.18601 0.50905 0.20924 0.50891 0.21215 0.51015 0.20790 0.51501 0.25021 0.51001 0.24658 0.51041 0.25679 0.51548 0.25420 0.50819 0.26019 0.50837 0.24319 0.50628 0.26947 0.50683 0.27452 0.50789 0.25610 0.50843 0.24327 0.47135 0.13993 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 37 38 39 O O O O O O N N 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 -0.234802 -0.240384 -0.238740 -0.253190 -0.438490 -0.243214 -0.320061 -0.046223 -0.039361 0.229715 0.450145 -0.139458 -0.366307 -0.354586 0.223185 0.266814 -0.354846 -0.315981 0.248357 -0.253050 -0.258722 0.116547 -0.661724 -0.663512 0.307987 0.281711 0.278948 0.281952 0.234783 0.243404 0.232799 0.230323 0.231613 0.248436 0.224251 0.218643 0.236012 0.248305 0.388720 0.00000 2.27273099e-01 -9.19428691e-01 -8.69748901e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5777 -2.3370 -2.2107 3.2684 -115.1121 -135.2570 -140.8960 -10.2115 7.6312 5.9925 15.3096 -4.8353 -10.4743 -10.2115 7.6312 5.9925 74.3999 -96.5471 48.6791 -13.1709 82.3361 -58.8834 -4.4173 6.0247 5.7426 17.3613 -8890.4115 -2404.8308 -577.2618 -129.1423 459.9680 40.8443 117.5345 48.9001 49.6550 -2292.9849 -1993.4421 -529.1685 53.6140 30.4255 49.6169 0 -1194.7112776 6.799E-9 2.784E-5 11.3823068,-3.5949314,-7.7873755,-7.5919807,5.6736376,4.4552512 C01 [X(C15H15N3O6)] 0.2272731 -0.9194287 -0.8697489 @ 0.000028193 0.000008584 0.000006137 -0.000019985 0.000008066 0.000024147 -0.000022420 0.000003364 0.000048801 0.000006023 -0.000012295 0.000033002 -0.000002556 0.000011763 0.000008720 0.000004935 0.000007978 0.000020974 0.000063753 0.000121499 -0.000065133 -0.000127184 -0.000032253 0.000040605 0.000043889 -0.000032287 -0.000003134 0.000086994 -0.000040434 0.000042394 -0.000044256 -0.000009931 -0.000010703 -0.000040606 0.000034857 0.000009981 0.000017288 -0.000003271 0.000021989 0.000038069 -0.000007645 -0.000000317 -0.000001674 -0.000017047 -0.000061255 0.000034194 0.000015590 0.000002381 -0.000005793 0.000002208 0.000003018 -0.000022175 0.000008881 -0.000001464 0.000019168 -0.000030840 -0.000073029 -0.000031698 0.000032116 -0.000007132 0.000016218 0.000000925 -0.000000753 -0.000034705 -0.000030692 -0.000036410 -0.000001296 -0.000024253 0.000015235 0.000000750 -0.000015050 -0.000001181 0.000002373 -0.000000506 -0.000012451 -0.000000926 0.000001113 0.000000119 0.000000671 0.000001403 -0.000001869 0.000000957 -0.000001283 0.000000690 -0.000007329 0.000002619 0.000006575 0.000003278 -0.000001478 0.000007603 -0.000006600 -0.000002189 -0.000000341 0.000001944 -0.000005723 0.000000447 -0.000003234 0.000003417 -0.000006591 0.000005206 0.000001364 -0.000004383 -0.000004269 -0.000008267 -0.000008130 0.000001225 0.000003035 -0.000000604 -0.000002765 0.000003201 0.000001084 -0.000000223 -0.000002545 0.000004940 0.000004570 0.000006007 -0.000003963 318.1769999999998 AuxInfo=1/0/N:24,23,21,20,17,18,13,14,16,11,12,10,22,19,15,9,8,7,5,6,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1,22.1/rA:39OOO1O1OO1NN2N2C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s7;s9s10;s11;s11;s1s3s10;;s13s16;s14s16;s2s4s12;s1;s2;s5s6s16;s20;s21;s13;s14;s17;s18;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000256791 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H15N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.1769999999998 0 1 AuxInfo=1/0/N:24,23,21,20,17,18,13,14,16,11,12,10,22,19,15,9,8,7,5,6,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1,22.1/rA:39OOO1O1OO1NN2N2C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s7;s9s10;s11;s11;s1s3s10;;s13s16;s14s16;s2s4s12;s1;s2;s5s6s16;s20;s21;s13;s14;s17;s18;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3770.inp" -scrdir="/scratch/" chk=000256791-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 000256791 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 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 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 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 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| 0.000163 0.000038 0.108715 0.027487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.278659e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1978.2927454656 270 636 270 87 87 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 39 39 39 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 0 0 0 318.1769999999998 AuxInfo=1/0/N:24,23,21,20,17,18,13,14,16,11,12,10,22,19,15,9,8,7,5,6,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1,22.1/rA:39OOO1O1OO1NN2N2C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s7;s9s10;s11;s11;s1s3s10;;s13s16;s14s16;s2s4s12;s1;s2;s5s6s16;s20;s21;s13;s14;s17;s18;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.586690 0.000000 2.337154 5.462527 0.000000 3.052803 2.340975 3.716380 0.000000 8.490419 10.905048 7.849808 10.552893 0.000000 8.090121 11.048687 6.982474 10.236390 2.323115 0.000000 3.443266 4.546959 3.248265 4.306735 6.426778 6.533207 0.000000 4.487672 4.122002 4.531025 4.633487 6.994858 7.450988 1.446545 0.000000 4.304360 2.816502 4.640900 3.690439 8.292984 8.653601 2.228534 1.331406 0.000000 2.348852 3.713207 2.440559 3.006006 7.566716 7.425122 1.380557 2.308380 2.287167 0.000000 4.125401 5.979901 3.588381 5.575940 5.033727 5.116770 1.435715 2.472430 3.568185 2.576559 0.000000 3.107149 2.371267 3.578592 2.414809 8.628759 8.679879 2.216913 2.232011 1.398399 1.410000 3.639789 0.000000 4.300252 6.824048 3.116385 5.977705 4.857220 4.306182 2.483935 3.710220 4.668950 3.183376 1.417181 4.459098 0.000000 5.192532 6.755325 4.965371 6.700594 4.182474 4.888189 2.443588 2.869096 4.135511 3.724771 1.417585 4.556619 2.468038 0.000000 1.376477 4.536715 1.254607 3.027609 7.858363 7.345399 2.567964 3.761321 3.743995 1.494097 3.240674 2.613221 3.274064 4.515059 0.000000 6.296349 8.791677 5.478057 8.250016 2.403926 2.443010 4.249403 5.069703 6.301458 5.297475 2.814248 6.449979 2.453354 2.447646 5.530888 0.000000 5.453001 8.201886 4.273812 7.360743 3.707070 2.900108 3.757063 4.847624 5.935147 4.560431 2.432593 5.831504 1.406775 2.829843 4.552241 1.417879 0.000000 6.183224 8.145924 5.759099 7.957829 2.777046 3.710639 3.733251 4.242476 5.527902 4.954412 2.437639 5.907561 2.839310 1.405436 5.512146 1.418822 2.454488 0.000000 3.358225 1.383796 4.091469 1.258982 10.053353 9.988471 3.654684 3.652653 2.554110 2.571232 5.046983 1.479021 5.714572 6.015414 3.200164 7.833571 7.109972 7.354126 0.000000 1.503767 5.707092 2.796585 3.814416 9.277205 8.601096 4.831280 5.960699 5.769935 3.750913 5.320628 4.505507 5.187321 6.412132 2.452086 7.129971 6.173124 7.233941 4.483277 0.000000 5.457090 1.498182 6.394780 2.779734 12.358018 12.411050 5.969814 5.612878 4.305048 5.002691 7.396156 3.757096 8.143841 8.227611 5.564912 10.205112 9.538466 9.610456 2.448168 6.311281 0.000000 7.601303 10.278753 6.717976 9.684434 1.403420 1.254388 5.736835 6.525036 7.776002 6.759764 4.301412 7.934728 3.795797 3.823597 6.883289 1.487763 2.493440 2.542100 9.308355 8.293782 11.688865 0.000000 2.494185 7.034513 3.351132 5.267426 8.608657 7.823735 5.318523 6.589928 6.670985 4.543814 5.415442 5.553407 5.081112 6.363687 3.240982 6.650709 5.761572 6.921373 5.805101 1.529674 7.754117 7.624619 0.000000 6.349241 2.488822 6.809430 3.363319 13.001056 12.921574 6.593972 6.212617 4.935460 5.662266 8.002161 4.457362 8.628740 8.923160 6.204013 10.789732 10.031119 10.283501 3.213496 7.135802 1.530823 12.263614 8.613518 0.000000 3.915137 6.572144 2.243368 5.424096 5.833558 4.972052 2.729647 4.043733 4.758221 2.981253 2.186368 4.285829 1.093331 3.458432 2.740927 3.445775 2.175789 3.932326 5.355710 4.649939 7.781090 4.668379 4.676617 8.159674 0.000000 5.477639 6.422949 5.587096 6.729362 4.838269 5.855504 2.643728 2.547002 3.767834 3.912946 2.173720 4.440152 3.449923 1.092696 4.935611 3.445951 3.922307 2.181439 5.885374 6.810053 7.912437 4.719565 6.890833 8.680823 4.350369 0.000000 5.947880 8.958268 4.507571 7.900405 4.050352 2.567064 4.656201 5.814081 6.833629 5.288149 3.432723 6.606663 2.178121 3.924081 5.038002 2.168967 1.094483 3.438522 7.791398 6.446963 10.231242 2.671797 5.911943 10.651260 2.518218 5.016611 0.000000 7.088241 8.859585 6.822035 8.855321 2.411478 4.012982 4.616032 4.902948 6.194932 5.873252 3.434304 6.717359 3.932076 2.174792 6.506550 2.174105 3.440512 1.092870 8.173615 8.155783 10.341108 2.759521 7.795811 11.060798 5.025045 2.525943 4.332554 0.000000 2.052589 5.614729 3.783975 3.835415 10.131996 9.582845 5.491909 6.463770 6.104351 4.344617 6.121371 4.828586 6.149482 7.131010 3.254826 8.038326 7.162773 8.023387 4.551560 1.100768 6.031259 9.220554 2.200464 6.975849 5.667920 7.399872 7.492979 8.890132 0.000000 2.122717 5.822631 2.494149 3.664579 9.702581 8.825988 5.122956 6.268275 6.024723 3.966028 5.642523 4.693014 5.338059 6.871405 2.562628 7.463025 6.355124 7.686799 4.537707 1.103309 6.318354 8.617663 2.195947 6.925941 4.602859 7.342321 6.510485 8.674642 1.808525 0.000000 5.028250 2.125924 6.150864 2.455371 12.532174 12.467134 6.190560 6.068209 4.830071 5.061701 7.572237 4.007530 8.213489 8.479969 5.339657 10.337959 9.600188 9.829615 2.574434 5.669980 1.104162 11.803834 7.147118 2.192068 7.780863 8.245821 10.233391 10.601854 5.262917 5.668422 0.000000 6.181440 2.051861 7.308959 3.763715 12.836804 13.060375 6.555723 6.028861 4.711257 5.710037 7.980901 4.400801 8.854493 8.668524 6.385725 10.781118 10.226869 10.068009 3.265621 7.081437 1.101152 12.265743 8.478257 2.197504 8.591226 8.226905 10.984977 10.714123 6.716209 7.202994 1.811191 0.000000 2.723801 7.159186 4.013674 5.673040 8.287042 7.751608 5.320829 6.515208 6.659855 4.698604 5.355744 5.670987 5.213029 6.097030 3.636734 6.493354 5.814953 6.624170 6.031313 2.183680 7.952859 7.443404 1.103412 8.959019 5.032795 6.533213 6.088474 7.395306 2.555642 3.111241 7.380530 8.563436 0.000000 2.811385 7.347961 2.881397 5.572640 7.836212 6.869486 5.008534 6.385302 6.639170 4.407263 4.882315 5.600336 4.309793 5.872966 3.085016 5.850762 4.869878 6.296367 6.047294 2.184049 8.184690 6.762794 1.102615 8.931297 3.870998 6.544998 4.907455 7.217111 3.114279 2.520812 7.678344 8.963147 1.796546 0.000000 3.446001 7.853663 4.174603 5.960786 9.445156 8.519493 6.402907 7.675006 7.705575 5.577731 6.484931 6.533599 6.054101 7.434066 4.214710 7.562906 6.644593 7.923950 6.639144 2.163945 8.432186 8.434036 1.105684 9.260766 5.585429 7.982214 6.668560 8.787039 2.536560 2.561572 7.724450 9.167960 1.788580 1.787793 0.000000 7.171705 3.442542 7.708041 4.175163 14.086126 13.979783 7.668826 7.302329 6.013174 6.690243 9.077260 5.508369 9.678980 10.004946 7.129797 11.865197 11.083921 11.367613 4.192489 7.823501 2.167997 13.338067 9.333131 1.105817 9.174658 9.752206 11.679602 12.143964 7.557228 7.580578 2.557279 2.536369 9.697524 9.720092 9.897279 0.000000 6.910893 2.714704 7.224678 4.037283 12.909522 12.940549 6.603647 6.016792 4.760902 5.864927 8.000629 4.586676 8.706183 8.829071 6.619519 10.766069 10.086035 10.190191 3.602991 7.844022 2.181741 12.235432 9.272396 1.103261 8.313646 8.521666 10.751190 10.916846 7.771207 7.660883 3.106936 2.549429 9.579820 9.508732 9.996342 1.790379 0.000000 5.944256 2.803159 6.111922 2.905968 12.666773 12.405636 6.301993 6.113551 4.932501 5.295292 7.654659 4.267478 8.118643 8.701614 5.673405 10.384567 9.514864 10.013525 3.041769 6.633701 2.183502 11.834856 8.110731 1.102825 7.540565 8.592927 10.048019 10.863084 6.581091 6.279851 2.516781 3.111492 8.573204 8.353881 8.724580 1.788668 1.795847 0.000000 9.344805 11.882647 8.641953 11.473166 0.994570 2.388820 7.387115 7.979508 9.278093 8.501297 5.979568 9.592969 5.691670 5.173352 8.721354 3.259509 4.445433 3.768213 11.008413 10.051780 13.329937 1.965095 9.293846 13.960266 6.613177 5.828821 4.596460 3.373555 10.922180 10.459783 13.488052 13.821001 8.978885 8.487790 10.069829 15.044668 13.873404 13.602338 0.000000 C15H15N3O6 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 0 0 0 318.1769999999998 AuxInfo=1/0/N:24,23,21,20,17,18,13,14,16,11,12,10,22,19,15,9,8,7,5,6,4,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1,21.1,22.1/rA:39OOO1O1OO1NN2N2C3C3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s7;s9s10;s11;s11;s1s3s10;;s13s16;s14s16;s2s4s12;s1;s2;s5s6s16;s20;s21;s13;s14;s17;s18;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4486474 0.1083224 0.0925133 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= 15225 NPrTT= 79155 LenC2= 12246 LenP2D= 38026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.22D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 252 252 252 252 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1194.19070311341 -1193.28361427393 0.907088839474 -1194.14404313857 -0.860428864642 -1194.46378611445 -0.319742975876 -1194.60700882320 -0.143222708753 -1194.70010486124 -0.093096038039 -1194.70975796281 -0.009653101569 -1194.71090638202 -0.001148419209 -1194.71123501052 -0.000328628505 -1194.71127383994 -0.000038829415 -1194.71127870815 -0.000004868209 -1194.71125013505 0.000028573094 -1194.71124999309 0.000000141964 -1194.71124960313 0.000000389962 -1194.71125263311 -0.000003029980 -1194.71125276526 -0.000000132150 -1194.71125277269 -0.000000007427 -1194.71125277317 -0.000000000486 -1194.71125277322 -0.000000000048 -1194.71125277324 -0.000000000025 -1194.71125277 20 1.189386790768e+03 -6.749729405693e+03 2.387338616686e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241012 IEndB= 241012 NGot= 402653184 MDV= 402501983 LenX= 402501983 LenY= 402428642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 6.77D+02 1.50D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 2.64D+02 2.76D+00. 117 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 9.32D-01 1.26D-01. 117 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 9.42D-04 3.01D-03. 96 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.33D-07 5.31D-05. 17 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.53D-11 6.91D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 5.23D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 584 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.188 9.200 191.660 4.830 25.460 134.391 543.961 28.272 394.366 29.833 111.744 280.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4872.100S 2018-02-23T18:18:25.000+01:00 -18.82851 -18.82142 -18.81299 -18.78843 -18.77635 -18.76954 -14.12128 -14.08658 -14.05673 -10.06583 -10.04988 -10.04595 -9.99866 -9.99024 -9.97214 -9.97018 -9.96157 -9.94900 -9.93821 -9.93786 -9.93768 -9.93682 -9.90529 -9.89693 -1.03849 -1.02962 -1.02667 -1.01595 -0.95690 -0.94609 -0.93912 -0.88620 -0.81083 -0.78171 -0.73141 -0.71910 -0.71114 -0.70474 -0.65739 -0.63576 -0.62665 -0.59395 -0.58945 -0.57583 -0.56471 -0.53561 -0.51878 -0.50467 -0.49092 -0.48432 -0.46762 -0.45746 -0.43930 -0.43000 -0.42939 -0.42433 -0.41927 -0.41351 -0.41230 -0.41113 -0.40562 -0.40089 -0.39998 -0.37827 -0.36995 -0.36794 -0.35881 -0.35663 -0.34926 -0.34809 -0.33974 -0.33253 -0.33033 -0.31378 -0.30913 -0.30519 -0.29953 -0.28692 -0.27817 -0.27374 -0.26185 -0.25837 -0.25375 -0.25013 -0.24589 -0.24403 -0.23848 -0.11998 -0.09574 -0.08150 -0.06758 -0.06275 -0.01267 0.02405 0.02969 0.04071 0.05051 0.06248 0.07845 0.08126 0.08910 0.09307 0.09798 0.10268 0.12103 0.12820 0.13146 0.13446 0.13919 0.14147 0.14767 0.15297 0.15453 0.15775 0.16266 0.16764 0.17302 0.17661 0.18601 0.18982 0.19325 0.19728 0.20087 0.21022 0.21617 0.22997 0.23326 0.23964 0.24361 0.24609 0.25152 0.25632 0.25913 0.26282 0.26733 0.27214 0.27751 0.28623 0.29033 0.29566 0.30336 0.30657 0.31062 0.31450 0.32295 0.32586 0.33438 0.33660 0.34897 0.35669 0.36168 0.36547 0.37675 0.38165 0.38564 0.39047 0.39691 0.40415 0.40504 0.40996 0.41109 0.41269 0.42676 0.43560 0.44177 0.45336 0.46131 0.46629 0.47642 0.49103 0.49433 0.49894 0.50563 0.51281 0.52336 0.54708 0.55973 0.57722 0.59264 0.59580 0.59966 0.61676 0.63007 0.64030 0.64205 0.65154 0.66668 0.67716 0.68916 0.69028 0.69958 0.74619 0.75281 0.78260 0.78443 0.79620 0.80313 0.81123 0.81499 0.82072 0.82755 0.84471 0.85674 0.86556 0.87141 0.87949 0.89506 0.90025 0.91023 0.93049 0.93631 0.94446 0.94970 0.99534 1.00500 1.02511 1.02801 1.04096 1.05032 1.06369 1.07010 1.07340 1.08183 1.08248 1.08803 1.09442 1.10437 1.12017 1.12557 1.20327 1.22549 1.23453 1.26083 1.28389 1.30336 1.32535 1.38351 1.41551 1.46739 1.50364 1.56782 1.65710 1.68933 1.71090 1.73677 1.78247 22.22717 22.28922 22.45279 22.47189 22.48283 22.51662 22.53857 22.54961 22.56726 22.60306 22.61071 22.62232 22.68894 22.70074 22.75307 31.37451 31.45593 31.53425 41.44850 41.48731 41.50335 41.52985 41.53156 41.55979 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 37 38 39 O O O O O O N N 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 -0.234802 -0.240383 -0.238748 -0.253200 -0.438493 -0.243212 -0.320144 -0.046244 -0.039381 0.229718 0.450333 -0.139455 -0.366280 -0.354644 0.223214 0.266786 -0.354877 -0.315938 0.248360 -0.253036 -0.258666 0.116558 -0.661691 -0.663557 0.307954 0.281703 0.278946 0.281932 0.234783 0.243395 0.232785 0.230312 0.231603 0.248421 0.224248 0.218646 0.236019 0.248320 0.388718 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N N N C C C C C C C C C C C C C C C -0.234802 -0.240383 -0.238748 -0.253200 -0.049774 -0.243212 -0.320144 -0.046244 -0.039381 0.229718 0.450333 -0.139455 -0.058326 -0.072941 0.223214 0.266786 -0.075930 -0.034006 0.248360 0.225142 0.204431 0.116558 0.042581 0.039427 0.00000 -2.73051360e-01 8.55931444e-01 -9.20176764e-01 3.41188477e+02 9.20040082e+00 1.91660086e+02 4.83026495e+00 2.54602544e+01 1.34391170e+02 -8.0481 -3.2717 -2.5014 -0.0005 0.0005 0.0007 14.7324 22.7043 32.6636 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4388 22.6898 32.4500 35.8651 50.7417 61.2646 63.5916 76.3529 78.5072 94.2634 109.8704 124.3377 137.0724 163.0438 195.0652 202.7149 217.3439 221.6426 239.7263 284.0310 299.9498 315.4306 321.5762 346.9173 398.1650 411.4355 427.8726 447.0601 455.6742 476.3384 508.3503 512.7469 548.3240 597.7112 620.9350 626.4133 645.9961 668.0450 687.4605 706.6264 731.4194 744.2395 758.4540 759.3142 768.8133 808.3576 816.0639 817.6720 829.5977 853.5458 870.1433 889.6074 961.3933 991.5470 994.1641 1002.5076 1006.3301 1008.5261 1026.2324 1043.0094 1095.1041 1095.7256 1111.9544 1130.2069 1150.4490 1155.6392 1158.5361 1174.7874 1202.9720 1219.5989 1228.0803 1274.9867 1277.6920 1312.5414 1322.1868 1327.8069 1352.5363 1361.6227 1386.3976 1391.1333 1393.7971 1414.6401 1427.2652 1456.0155 1459.1642 1462.4921 1464.2659 1483.5200 1484.4356 1498.7056 1517.3748 1579.8206 1607.6069 1619.5415 1621.9798 1644.5264 2994.6763 2995.9938 3031.9466 3040.9005 3090.3153 3091.1075 3097.0789 3100.1552 3122.9354 3128.6147 3158.6409 3173.6209 3174.7976 3191.5960 3532.7472 4.2292 5.6135 3.2015 4.7604 6.5319 4.3025 3.6681 4.6177 5.6422 5.7220 5.3707 5.0051 5.2928 7.1775 2.9110 2.4706 1.4710 3.2105 3.2851 4.3182 2.8510 4.2665 4.9883 6.8655 6.7647 2.9502 3.9135 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