Gaussian 09 GINC-KIMIK2077 CBGUSER 000275645 EM64L-G09RevD.01 20-Mar-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 282.2307999999998 0 1 AuxInfo=1/0/N:6,23,17,18,21,22,12,14,13,15,19,20,7,9,8,10,16,4,5,11,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:42O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s5;s4;s5;s1s2;s7;s8;s9;s10;s11;s12s14;s13s15;s16;s16;s19;s20;s21s22;s6;s6;s6;s2;s7;s8;s9;s10;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2992.inp" -scrdir="/scratch/" chk=000275645.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 000275645 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R41 R42 R43 R44 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 11 3 11 27 4 5 6 7 9 8 10 24 25 26 12 28 13 29 14 30 15 31 16 17 32 18 33 17 34 18 35 19 20 36 37 21 38 22 39 23 40 23 41 42 1.2179 1.5023 1.3996 1.0204 1.5365 1.5344 1.5353 1.4043 1.4018 1.4045 1.401 1.095 1.1042 1.0966 1.3965 1.0913 1.3966 1.0898 1.3988 1.0895 1.3985 1.0929 1.5038 1.3988 1.089 1.3989 1.0884 1.3971 1.0888 1.3972 1.0888 1.4004 1.4001 1.0881 1.088 1.398 1.0911 1.3979 1.0896 1.3989 1.0891 1.3992 1.0888 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 A72 3 3 11 2 2 2 4 4 5 3 3 7 3 3 8 3 3 3 24 24 25 4 4 12 5 5 13 4 4 14 5 5 15 1 1 2 7 7 17 8 8 18 9 9 17 10 10 18 11 11 19 12 12 14 13 13 15 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 27 27 4 5 6 5 6 6 7 9 9 8 10 10 24 25 26 25 26 26 12 28 28 13 29 29 14 30 30 15 31 31 2 16 16 17 32 32 18 33 33 17 34 34 18 35 35 19 20 20 14 36 36 15 37 37 21 38 38 22 39 39 23 40 40 23 41 41 22 42 42 124.09 115.2014 118.849 109.3212 105.2332 110.8209 112.3651 105.8717 113.2678 119.3678 121.409 119.083 119.9854 120.7859 119.1249 111.1347 111.8841 111.3368 108.0092 107.8764 106.3735 120.4361 120.0699 119.4939 120.417 120.1601 119.4227 120.353 120.6322 119.0047 120.379 120.1091 119.4961 123.4714 123.242 113.2788 120.2054 119.8065 119.9879 120.1525 119.868 119.9793 120.2793 119.7263 119.9931 120.2215 119.6902 120.087 118.7992 120.6263 120.5484 119.6101 120.1584 120.23 119.6767 120.1287 120.1935 119.5763 119.9957 120.4256 119.5896 120.2057 120.2014 120.0685 119.8637 120.0669 120.0619 119.9194 120.0183 120.1522 119.9267 119.9206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 11 11 11 27 27 27 3 3 27 27 2 2 5 5 6 6 2 2 4 4 6 6 2 2 2 4 4 4 5 5 5 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 4 4 28 28 5 5 29 29 4 4 30 30 5 5 31 31 1 1 2 2 7 7 32 32 8 8 33 33 9 9 34 34 10 10 35 35 11 11 20 20 11 11 19 19 16 16 38 38 16 16 39 39 19 19 40 40 20 20 41 41 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 3 3 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 4 5 6 4 5 6 1 16 1 16 7 9 7 9 7 9 8 10 8 10 8 10 24 25 26 24 25 26 24 25 26 12 28 12 28 14 30 14 30 13 29 13 29 15 31 15 31 17 32 17 32 18 33 18 33 17 34 17 34 18 35 18 35 19 20 19 20 14 36 14 36 15 37 15 37 12 36 12 36 13 37 13 37 21 38 21 38 22 39 22 39 23 40 23 40 23 41 23 41 22 42 22 42 21 42 21 42 -162.2698 76.8412 -45.9498 33.4898 -87.3991 149.8099 6.7272 -174.2619 170.4329 -10.5562 -154.2271 30.1173 -37.7821 146.5623 86.3483 -89.3073 79.9959 -96.2674 -38.8759 144.8608 -158.799 24.9377 178.7451 57.9159 -60.9687 -62.8218 176.349 57.4644 60.7423 -60.0869 -178.9715 -177.6416 2.1954 -1.8842 177.9529 177.7447 -1.0864 2.077 -176.7541 -178.1376 2.0246 -1.8123 178.3499 178.185 -0.3603 1.89 -176.6553 0.5008 -179.6801 -179.3371 0.4819 0.5802 -179.5771 -179.5807 0.262 -0.8915 179.5284 177.9584 -1.6217 -0.7389 179.6857 177.8152 -1.7601 -62.5678 115.5826 118.4186 -63.431 0.7087 -179.7375 -179.11 0.4438 0.5925 -179.7965 -179.2501 0.361 -0.5148 179.9318 179.0642 -0.4893 -0.5145 179.8747 179.0591 -0.5517 178.8208 -0.6331 0.6689 -178.785 -178.566 0.7696 -0.448 178.8876 -0.4028 179.9396 179.0487 -0.6089 -0.0392 179.7379 -179.3748 0.4023 -0.0793 -179.8187 179.5775 -0.1618 0.3019 -179.9587 -179.475 0.2644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 252 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13727 LenP2D= 43623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.95D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00314 0.00383 0.00484 0.00760 0.01000 0.01405 0.01625 0.01710 0.01847 0.02015 0.02057 0.02075 0.02083 0.02097 0.02098 0.02102 0.02102 0.02105 0.02106 0.02108 0.02109 0.02110 0.02111 0.02115 0.02117 0.02118 0.02119 0.02120 0.02123 0.02134 0.02143 0.02155 0.02309 0.04666 0.05544 0.05793 0.06210 0.07380 0.08301 0.14004 0.15477 0.15588 0.15782 0.15977 0.15986 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16005 0.16012 0.16024 0.16108 0.16256 0.17025 0.17858 0.21827 0.21926 0.22000 0.22003 0.22007 0.22014 0.22780 0.23234 0.23551 0.23710 0.24036 0.24287 0.26505 0.28322 0.28733 0.29503 0.30997 0.31687 0.32832 0.33589 0.34037 0.34184 0.34633 0.34716 0.34823 0.34842 0.34884 0.34888 0.34923 0.34926 0.34948 0.34951 0.34954 0.35000 0.35035 0.35040 0.35461 0.38673 0.41629 0.41694 0.41719 0.41786 0.41886 0.42245 0.44183 0.44589 0.45283 0.45397 0.45603 0.45652 0.45713 0.45884 0.45899 0.45962 0.45998 0.46055 0.48010 0.49418 0.79117 RFO step: Lambda=-4.08236796D-08. 1 2 0.00066317 0.00000030 0.00000014 0.00000003 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 R41 R42 R43 R44 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 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.40295 2.83017 2.62024 1.92998 2.93706 2.92956 2.94270 2.67632 2.68692 2.68155 2.67418 2.08519 2.08066 2.08433 2.67177 2.06778 2.66498 2.07154 2.66779 2.07287 2.67239 2.06700 2.85778 2.66936 2.07083 2.67342 2.07108 2.67225 2.07103 2.66833 2.07108 2.67988 2.68342 2.07047 2.07067 2.66461 2.06907 2.66935 2.07349 2.67446 2.07025 2.67235 2.07043 2.07062 2.16888 2.03253 2.06968 1.85607 1.90817 1.90502 1.94513 1.88248 1.96350 2.13163 2.08368 2.06635 2.08313 2.13555 2.06371 1.92863 1.92693 1.90897 1.92134 1.87790 1.89914 2.10645 2.08957 2.08716 2.11409 2.08554 2.08350 2.11154 2.08978 2.08171 2.10972 2.09836 2.07494 2.14414 2.11792 2.02111 2.10290 2.08596 2.09431 2.09691 2.09066 2.09561 2.09653 2.09069 2.09592 2.10082 2.08737 2.09498 2.04502 2.15843 2.07948 2.08247 2.10080 2.09991 2.08108 2.10080 2.10128 2.10306 2.05841 2.12169 2.10049 2.10898 2.07302 2.09650 2.09216 2.09453 2.09672 2.09151 2.09491 2.08996 2.09774 2.09544 -3.05603 1.12501 -1.02948 0.25500 -1.84714 2.28155 0.00864 -3.12575 2.97744 -0.15694 -2.37280 0.82908 -0.29469 2.90718 1.86874 -1.21257 0.76202 -2.42293 -1.28478 1.81346 2.88151 -0.30344 -3.00275 1.15072 -0.93855 -0.99314 -3.12286 1.07106 1.15915 -0.97057 -3.05983 -3.09120 0.05520 -0.00931 3.13709 3.10003 -0.02266 0.01646 -3.10623 3.10774 -0.04506 0.00772 3.13810 -3.10640 0.05495 -0.00770 -3.12954 -0.00292 -3.14103 3.13387 -0.00424 -0.00497 3.13362 -3.13536 0.00322 -0.01136 3.13913 3.11141 -0.02128 0.00497 -3.13020 3.12707 -0.00810 -0.34592 2.77095 2.78858 -0.37773 0.00824 -3.13684 -3.13685 0.00126 0.00200 3.13704 -3.13658 -0.00154 -0.00116 -3.13927 3.13151 -0.00660 -0.00200 -3.13704 3.13315 -0.00189 3.13707 0.00378 0.01903 -3.11425 -3.13167 -0.03066 -0.01526 3.08575 -0.00807 3.13583 3.12491 -0.01438 0.00054 3.13170 -3.10129 0.02986 -0.00685 -3.13849 3.13243 0.00079 0.01059 -3.14095 -3.12054 0.01110 -0.00008 0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 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0.00012 0.00025 0.00034 0.00007 -0.00013 -0.00040 0.00000 -0.00021 0.00023 0.00002 0.00008 0.00011 -0.00016 -0.00012 0.00003 0.00006 -0.00009 -0.00006 -0.00015 -0.00014 0.00006 0.00007 -0.00002 -0.00003 0.00025 0.00024 0.00000 0.00006 -0.00003 0.00002 -0.00010 -0.00007 -0.00016 -0.00013 -0.00018 -0.00004 -0.00021 -0.00008 -0.00001 0.00002 -0.00002 0.00001 0.00017 0.00003 0.00018 0.00005 0.00008 0.00005 0.00003 0.00000 0.00010 -0.00004 0.00007 -0.00007 -0.00009 -0.00010 -0.00006 -0.00007 -0.00006 -0.00006 0.00008 0.00009 0.00003 0.00003 0.00004 0.00004 0.00003 -0.00002 0.00003 -0.00003 -0.00002 0.00004 -0.00001 0.00004 -0.00011 0.00009 0.00007 -0.00001 0.00003 -0.00004 -0.00005 0.00000 0.00002 -0.00005 0.00006 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00014 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00008 0.00000 -0.00003 -0.00002 0.00022 -0.00009 -0.00012 0.00010 -0.00009 -0.00001 -0.00001 0.00006 0.00006 -0.00005 -0.00002 0.00004 -0.00003 -0.00007 0.00011 0.00000 -0.00005 -0.00003 -0.00001 0.00004 0.00000 0.00010 -0.00010 -0.00004 -0.00007 0.00011 0.00003 -0.00006 0.00003 -0.00007 0.00007 0.00000 -0.00001 0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00007 0.00013 -0.00006 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00001 0.00009 -0.00010 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00005 -0.00002 -0.00068 -0.00064 -0.00061 0.00012 0.00016 0.00019 0.00025 0.00049 -0.00057 -0.00033 0.00028 -0.00032 0.00046 -0.00014 0.00035 -0.00026 -0.00058 -0.00108 -0.00062 -0.00112 -0.00060 -0.00110 0.00057 0.00042 0.00054 0.00055 0.00041 0.00053 0.00041 0.00027 0.00039 -0.00036 -0.00026 0.00024 0.00033 0.00034 0.00004 -0.00024 -0.00053 -0.00021 -0.00032 0.00028 0.00016 0.00026 0.00029 -0.00024 -0.00021 -0.00002 0.00002 -0.00011 -0.00008 -0.00013 -0.00013 -0.00002 -0.00001 0.00003 0.00002 0.00032 0.00031 0.00006 0.00009 0.00002 0.00005 0.00045 0.00053 0.00022 0.00030 -0.00020 -0.00004 -0.00024 -0.00007 -0.00006 -0.00001 -0.00006 -0.00002 0.00020 0.00003 0.00021 0.00004 0.00009 0.00005 0.00006 0.00002 0.00012 -0.00001 0.00004 -0.00009 -0.00014 -0.00015 -0.00005 -0.00007 -0.00001 0.00000 0.00012 0.00013 0.00004 0.00003 0.00006 0.00005 0.00000 -0.00004 -0.00001 -0.00005 -0.00002 0.00003 -0.00001 0.00004 2.40284 2.83027 2.62031 1.92996 2.93709 2.92953 2.94265 2.67633 2.68693 2.68150 2.67424 2.08519 2.08066 2.08434 2.67178 2.06778 2.66501 2.07155 2.66779 2.07285 2.67238 2.06700 2.85792 2.66938 2.07083 2.67341 2.07108 2.67225 2.07103 2.66835 2.07109 2.67993 2.68341 2.07047 2.07068 2.66460 2.06909 2.66937 2.07348 2.67448 2.07026 2.67234 2.07044 2.07062 2.16879 2.03252 2.06964 1.85605 1.90838 1.90493 1.94501 1.88259 1.96341 2.13161 2.08367 2.06641 2.08319 2.13550 2.06369 1.92866 1.92690 1.90890 1.92145 1.87790 1.89909 2.10642 2.08956 2.08720 2.11410 2.08563 2.08340 2.11150 2.08971 2.08183 2.10975 2.09830 2.07497 2.14407 2.11799 2.02110 2.10290 2.08600 2.09429 2.09694 2.09064 2.09560 2.09653 2.09068 2.09594 2.10081 2.08738 2.09498 2.04495 2.15857 2.07942 2.08250 2.10076 2.09992 2.08107 2.10081 2.10129 2.10311 2.05836 2.12168 2.10050 2.10907 2.07292 2.09649 2.09215 2.09455 2.09675 2.09150 2.09489 2.08993 2.09779 2.09542 -3.05671 1.12437 -1.03009 0.25512 -1.84698 2.28174 0.00889 -3.12526 2.97688 -0.15727 -2.37252 0.82875 -0.29423 2.90704 1.86909 -1.21283 0.76144 -2.42401 -1.28540 1.81234 2.88091 -0.30454 -3.00218 1.15114 -0.93800 -0.99258 -3.12245 1.07159 1.15957 -0.97030 -3.05944 -3.09156 0.05494 -0.00908 3.13743 3.10036 -0.02262 0.01622 -3.10676 3.10754 -0.04538 0.00800 3.13826 -3.10614 0.05524 -0.00794 -3.12975 -0.00293 -3.14101 3.13376 -0.00432 -0.00510 3.13349 -3.13538 0.00321 -0.01133 3.13914 3.11173 -0.02098 0.00503 -3.13011 3.12709 -0.00805 -0.34547 2.77148 2.78880 -0.37743 0.00804 -3.13687 -3.13709 0.00119 0.00194 3.13702 -3.13664 -0.00155 -0.00097 -3.13924 3.13172 -0.00656 -0.00191 -3.13699 3.13321 -0.00187 3.13719 0.00377 0.01907 -3.11435 -3.13180 -0.03082 -0.01531 3.08568 -0.00808 3.13583 3.12503 -0.01424 0.00059 3.13173 -3.10124 0.02991 -0.00685 -3.13853 3.13242 0.00074 0.01057 -3.14092 -3.12055 0.01114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000010 0.003456 0.000663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.155438e-08 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 R41 R42 R43 R44 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 11 3 11 27 4 5 6 7 9 8 10 24 25 26 12 28 13 29 14 30 15 31 16 17 32 18 33 17 34 18 35 19 20 36 37 21 38 22 39 23 40 23 41 42 1.2716 1.4977 1.3866 1.0213 1.5542 1.5503 1.5572 1.4162 1.4219 1.419 1.4151 1.1034 1.101 1.103 1.4138 1.0942 1.4102 1.0962 1.4117 1.0969 1.4142 1.0938 1.5123 1.4126 1.0958 1.4147 1.096 1.4141 1.0959 1.412 1.096 1.4181 1.42 1.0956 1.0958 1.4101 1.0949 1.4126 1.0972 1.4153 1.0955 1.4141 1.0956 1.0957 -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 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 A66 A67 A68 A69 A70 A71 A72 3 3 11 2 2 2 4 4 5 3 3 7 3 3 8 3 3 3 24 24 25 4 4 12 5 5 13 4 4 14 5 5 15 1 1 2 7 7 17 8 8 18 9 9 17 10 10 18 11 11 19 12 12 14 13 13 15 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 27 27 4 5 6 5 6 6 7 9 9 8 10 10 24 25 26 25 26 26 12 28 28 13 29 29 14 30 30 15 31 31 2 16 16 17 32 32 18 33 33 17 34 34 18 35 35 19 20 20 14 36 36 15 37 37 21 38 38 22 39 39 23 40 40 23 41 41 22 42 42 124.2674 116.4552 118.5837 106.3449 109.33 109.1495 111.4478 107.8584 112.5002 122.1333 119.3863 118.3932 119.3548 122.3582 118.242 110.5022 110.405 109.3759 110.0847 107.5959 108.8128 120.6908 119.7233 119.5854 121.1287 119.4925 119.3757 120.9826 119.7353 119.2734 120.8779 120.2275 118.8851 122.85 121.3478 115.8008 120.4875 119.5169 119.9952 120.1443 119.786 120.0695 120.1225 119.7879 120.0877 120.3683 119.5974 120.0333 117.1708 123.6692 119.1452 119.3169 120.3671 120.3157 119.2371 120.3671 120.3947 120.4965 117.9381 121.5637 120.349 120.8358 118.7753 120.1203 119.872 120.0076 120.1332 119.8346 120.0295 119.7461 120.1914 120.06 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 11 11 11 27 27 27 3 3 27 27 2 2 5 5 6 6 2 2 4 4 6 6 2 2 2 4 4 4 5 5 5 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 4 4 28 28 5 5 29 29 4 4 30 30 5 5 31 31 1 1 2 2 7 7 32 32 8 8 33 33 9 9 34 34 10 10 35 35 11 11 20 20 11 11 19 19 16 16 38 38 16 16 39 39 19 19 40 40 20 20 41 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 3 3 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 4 5 6 4 5 6 1 16 1 16 7 9 7 9 7 9 8 10 8 10 8 10 24 25 26 24 25 26 24 25 26 12 28 12 28 14 30 14 30 13 29 13 29 15 31 15 31 17 32 17 32 18 33 18 33 17 34 17 34 18 35 18 35 19 20 19 20 14 36 14 36 15 37 15 37 12 36 12 36 13 37 13 37 21 38 21 38 22 39 22 39 23 40 23 40 23 41 23 41 22 42 22 42 21 42 21 -175.0978 64.4584 -58.985 14.6105 -105.8333 130.7233 0.4949 -179.0922 170.595 -8.9921 -135.9512 47.5026 -16.8844 166.5694 107.071 -69.4752 43.6604 -138.8237 -73.6124 103.9035 165.0984 -17.3858 -172.0446 65.9312 -53.7748 -56.9026 -178.9268 61.3673 66.4146 -55.6096 -175.3156 -177.1127 3.163 -0.5336 179.7421 177.6185 -1.2984 0.943 -177.9739 178.0606 -2.5818 0.4425 179.8 -177.9836 3.1483 -0.4413 -179.3094 -0.1672 -179.9678 179.5575 -0.2431 -0.2846 179.5429 -179.6428 0.1847 -0.6509 179.8587 178.2709 -1.2195 0.2848 -179.3474 179.1678 -0.4643 -19.82 158.7636 159.7738 -21.6426 0.4723 -179.7276 -179.7281 0.0721 0.1143 179.7389 -179.7127 -0.0881 -0.0666 -179.8669 179.4223 -0.378 -0.1145 -179.739 179.516 -0.1085 179.7407 0.2168 1.0904 -178.4336 -179.4314 -1.7569 -0.8742 176.8003 -0.4624 179.6699 179.044 -0.8236 0.0311 179.433 -177.6909 1.7111 -0.3927 -179.822 179.4748 0.0455 0.6068 -179.9632 -178.7939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 282.2307999999998 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2.201387 2.728503 2.893279 1.103433 3.364515 4.279972 3.459615 2.852225 4.143786 4.434733 5.283732 4.512796 4.209584 5.559774 4.928324 5.262407 6.589585 6.149301 7.911081 7.549828 8.334060 0.000000 2.401111 2.791440 2.198353 3.485884 2.805276 1.101035 4.461936 4.074628 4.154209 2.921953 2.871873 5.708408 5.085917 5.473889 4.218051 4.291730 6.142484 5.151768 5.104196 5.155685 6.455432 6.497290 7.058892 1.806730 0.000000 3.462124 2.678401 2.186579 2.748596 3.526594 1.102979 3.945404 4.712599 2.839649 4.033146 3.283002 4.901356 5.963207 4.068617 5.442838 4.444757 4.961713 6.275078 5.582640 4.822648 6.778506 6.168405 7.032961 1.780440 1.792230 0.000000 3.227197 1.021299 2.156126 2.476585 3.128268 3.289943 3.647529 3.245209 2.602706 4.474846 2.078624 4.582259 4.617825 3.800661 5.554835 2.581498 4.650910 5.621772 3.930129 2.580134 4.908526 3.914784 4.905433 4.165691 3.751521 3.296967 0.000000 5.482258 4.001874 2.810059 2.177106 2.512792 3.750283 1.094223 2.893373 3.433272 2.961849 5.156838 2.173453 3.600027 3.916507 3.655100 6.352902 3.440438 3.937826 7.448696 6.710813 8.653056 8.030054 8.912294 3.488766 4.516989 4.422420 4.148117 0.000000 3.828690 2.632380 2.747968 3.196934 2.178739 4.241767 3.476193 1.096213 4.193921 3.428070 3.262914 4.596859 2.169598 5.158249 3.908771 4.010446 5.333188 3.437103 4.830921 4.525882 5.890993 5.647518 6.245407 4.787428 4.525154 4.867222 2.633258 3.282304 0.000000 4.638460 2.644784 2.758109 2.184503 4.246255 3.072345 3.434762 4.898054 1.096916 5.289852 3.756783 3.910825 6.292202 2.170397 6.604686 4.368768 3.437278 7.038865 5.771347 4.040453 6.683401 5.262856 6.473929 3.631786 3.945745 2.466184 2.378743 4.345206 4.552008 0.000000 3.942429 4.061373 2.819809 3.751010 2.181160 2.556699 3.921603 3.431284 4.967087 1.093807 4.455322 5.208011 3.911544 6.038055 2.165798 5.960660 6.145289 3.433829 6.688904 6.883794 8.090490 8.254639 8.788292 2.198768 2.478433 3.633738 4.896753 3.400769 4.342917 5.292787 0.000000 7.648279 5.753113 4.772692 3.446670 4.927206 5.563881 2.174042 5.131839 3.910043 5.417126 7.087647 1.095834 5.787422 3.434918 6.042859 8.072322 2.178051 6.217167 9.319687 8.048994 10.379278 9.258592 10.354422 5.185019 6.539314 5.871698 5.550061 2.493982 5.172577 5.006595 5.680510 0.000000 5.317080 4.928112 4.737396 5.260507 3.452193 6.009405 5.041261 2.173826 6.467658 3.913907 5.213855 6.085491 1.095967 7.308492 3.434551 5.949669 7.146906 2.180890 6.333102 6.696629 7.337356 7.657573 7.944826 6.313872 6.069893 6.875886 5.101663 4.343667 2.492419 6.949413 5.007483 6.275494 0.000000 7.066279 4.901118 4.744817 3.454771 5.998954 5.144618 3.918235 6.468496 2.175159 6.973159 6.138359 3.435382 7.744791 1.095941 8.174223 6.612604 2.180509 8.522031 8.029586 5.989794 8.788236 6.975491 8.328950 5.301023 6.169958 4.599067 4.375581 5.012427 6.043903 2.492641 6.990669 4.344879 8.281381 0.000000 5.396470 5.813004 4.772576 5.606846 3.448125 4.957655 5.350379 3.908525 6.986009 2.175316 6.028482 6.551569 3.434733 7.945808 1.095971 7.402839 7.763668 2.178083 7.841651 8.466818 9.196328 9.737859 10.065500 4.657790 4.737557 6.057660 6.557756 4.426523 5.004693 7.448138 2.483854 6.692894 4.345035 8.987511 0.000000 8.290002 6.105765 5.501967 3.949011 6.269465 6.115916 3.447340 6.574224 3.443021 7.036314 7.483925 2.181878 7.560328 2.182707 7.967904 8.189047 1.095645 8.210502 9.571171 7.769797 10.447547 8.829464 10.118077 5.924209 7.203521 5.959378 5.648350 4.345036 6.304517 4.342255 7.154891 2.514297 8.022419 2.516568 8.698517 0.000000 5.973520 6.159371 5.499361 6.204302 3.950022 6.293833 5.818636 3.442752 7.597210 3.446467 6.344068 6.937214 2.183901 8.484245 2.181770 7.416884 8.201006 1.095752 7.708271 8.411488 8.890235 9.510188 9.725923 6.280161 6.165714 7.351169 6.656263 4.837031 4.342665 8.123039 4.337672 6.968814 2.517792 9.542567 2.514960 9.088420 0.000000 2.499302 3.981535 5.083556 6.382573 5.172562 5.466997 7.457236 5.116220 6.803341 5.900396 2.648815 8.692339 5.787332 8.134970 6.493022 2.159833 8.997818 6.448858 1.094906 3.427937 2.191650 3.918995 3.450656 6.482415 4.872702 5.692044 4.426782 7.479779 4.918572 6.279416 6.293411 9.548123 6.096538 8.629806 7.250920 10.036237 7.179891 0.000000 4.058021 2.678246 4.039202 4.305370 5.109591 4.725414 5.549744 5.171200 3.836452 6.392506 2.838721 6.253096 6.463786 4.793613 7.481041 2.194913 5.938037 7.519984 3.449250 1.097242 3.921940 2.165974 3.434733 5.715716 5.014067 4.334169 2.085713 6.180519 4.435845 3.108872 6.709383 7.272052 6.803590 4.917951 8.458683 6.782927 8.517622 4.340990 0.000000 4.908795 5.841380 7.186962 8.253440 7.428052 7.670935 9.371894 7.149318 8.392690 8.316082 4.675358 10.455128 7.794683 9.582316 8.880264 3.445994 10.555640 8.646871 2.174212 3.921023 1.095529 3.440661 2.180362 8.743873 7.196467 7.681990 5.928614 9.525622 6.672397 7.742157 8.759645 11.343681 7.850675 9.877212 9.687318 11.504979 9.302895 2.528912 5.017372 0.000000 5.832674 5.009682 6.453604 6.737223 7.348799 7.126019 7.898861 7.155169 6.196264 8.636870 4.757671 8.495663 8.277610 6.935254 9.592207 3.448233 8.068204 9.440228 3.920046 2.176142 3.441013 1.095622 2.179667 8.154906 7.260584 6.703441 4.425706 8.504000 6.292166 5.456696 9.027486 9.467771 8.382283 6.840269 10.587503 8.774061 10.339059 5.014402 2.486003 4.347459 0.000000 6.164127 6.221086 7.713524 8.387543 8.291462 8.321541 9.544781 7.972766 8.147833 9.434201 5.446143 10.366541 8.843921 9.090803 10.185496 3.935683 10.164929 9.924083 3.441576 3.442270 2.182499 2.180081 1.095727 9.414946 8.140086 8.076989 5.923301 9.940279 7.221875 7.418114 9.881145 11.302278 8.838618 9.141798 11.116233 10.968314 10.685179 4.360713 4.335982 2.514187 2.511324 0.000000 0.3367872 0.1868409 0.1383958 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= 263 263 264 264 264 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13671 LenP2D= 43293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.41D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 262 262 263 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -939.948184745492 -939.970589987727 -0.022405242235 -940.178249492225 -0.207659504498 -939.596803888858 0.581445603367 -940.298864975830 -0.702061086973 -940.340528351035 -0.041663375204 -940.344535259903 -0.004006908869 -940.344640646502 -0.000105386599 -940.344695782935 -0.000055136433 -940.344699576594 -0.000003793660 -940.344825656837 -0.000126080243 -940.344834141135 -0.000008484298 -940.344831481345 0.000002659790 -940.344834474376 -0.000002993031 -940.344834591271 -0.000000116896 -940.344834593358 -0.000000002086 -940.344834593403 -0.000000000045 -940.344834593460 -0.000000000058 -940.344834593423 0.000000000038 -940.344834593 19 9.364633107553e+02 -5.770186474293e+03 2.101616963605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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. 2.35168901e-01 -6.26332971e-01 1.08602815e+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 40 41 42 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002571270 0.045434191 -0.055438369 0.001102838 -0.003945743 -0.006049549 -0.004824508 -0.003226388 0.001880908 -0.008521554 0.008995387 -0.000621765 0.002426556 -0.006374250 -0.005879816 -0.005895718 0.006597805 -0.014872041 0.004525471 0.006257430 -0.001939161 -0.000280707 -0.003458324 0.005670536 -0.006923209 -0.003033176 -0.000906836 -0.002361541 0.001070005 -0.010586212 0.006628550 -0.042447354 0.053747771 0.009001312 0.002692695 0.000578769 0.001046737 -0.000373605 0.009480194 -0.002753598 -0.009380676 0.000961449 -0.001677729 0.007330397 -0.005544643 0.010650244 0.003676893 -0.003424959 0.006730533 -0.007535181 0.004110966 0.001809367 0.010018330 0.003881973 -0.000840642 0.009148972 -0.000695601 0.004466807 -0.006864683 -0.000453584 -0.005032578 0.008309158 0.003328268 -0.003634554 -0.009772775 0.000322202 -0.009789347 -0.003595442 0.004827803 0.006695359 0.000110458 0.001753088 0.002042102 -0.002914765 0.001916943 -0.000439226 -0.005558508 0.001265442 -0.003561731 -0.000361317 0.001784833 0.000147407 0.002394414 0.000214080 0.001128559 -0.003293632 0.002026241 -0.004445136 0.000513254 -0.000874751 0.001254522 0.000449739 0.000150174 0.004410716 0.001183580 0.000788082 0.001143169 0.000415131 0.005084838 -0.001435443 -0.004639333 0.000571842 -0.000550896 0.003953999 -0.002603135 0.003228983 -0.003691522 0.001901523 0.000950369 0.004917047 0.002192427 0.001433445 0.002379728 -0.000547368 0.002752775 -0.002832520 -0.001811896 -0.002589195 0.003050056 0.001942913 -0.001618504 -0.004469151 0.000032877 -0.003828734 -0.001130321 0.001833541 0.055438369 0.009930620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -940.360449369654 -940.360477850307 -0.000028480653 -940.360476590200 0.000001260107 -940.360478092687 -0.000001502487 -940.360478110267 -0.000000017580 -940.360478129323 -0.000000019056 -940.360478130067 -0.000000000744 -940.360478130092 -0.000000000025 -940.360478130134 -0.000000000043 -940.360478130 9 9.354145613747e+02 -5.733089358730e+03 2.083716159403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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 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 V V V V V -18.726522 -14.024036 -9.997291 -9.966891 -9.924441 -9.923224 -9.920180 -9.916548 -9.916143 -9.914400 -9.913294 -9.913036 -9.912966 -9.912756 -9.912162 -9.909460 -9.908684 -9.903376 -9.903063 -9.902769 -9.900745 -9.900357 -9.881787 -0.940004 -0.849541 -0.787320 -0.781161 -0.772426 -0.724581 -0.689390 -0.682663 -0.682174 -0.674510 -0.671011 -0.649382 -0.598290 -0.569401 -0.557249 -0.551564 -0.541301 -0.539387 -0.524986 -0.508641 -0.491798 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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 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 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13251 0.85918 0.97063 0.87049 1.31777 1.02364 1.03642 0.45103 0.27834 0.33042 1.15919 0.83103 0.81810 0.77184 0.94840 1.07049 1.08153 0.13053 0.32416 0.34809 1.17441 0.81371 0.72701 0.62235 0.76624 0.88193 0.89425 0.00130 -0.02211 0.01275 1.17442 0.81385 0.75116 0.43927 0.88778 0.89651 0.79103 -0.09100 -0.14706 0.12694 1.17441 0.81384 0.75331 0.43317 0.80038 0.87430 0.90290 0.13685 -0.14024 -0.19560 1.17423 0.81421 0.72315 0.73168 0.93611 0.94415 0.83535 0.22067 0.25756 0.13485 1.17438 0.81398 0.75219 0.57548 0.88311 0.95193 0.77999 0.08672 0.17304 0.19372 1.17437 0.81399 0.75065 0.54434 0.79971 0.90952 0.90883 0.23168 0.12910 0.10361 1.17437 0.81402 0.74923 0.54969 0.90575 0.91444 0.79861 0.24160 0.03472 0.24139 1.17437 0.81400 0.75116 0.56366 0.79417 0.89402 0.93049 0.21328 0.04725 0.20320 1.17451 0.81399 0.78892 0.24877 0.88754 0.81654 0.79180 0.07023 0.09412 0.12291 1.17442 0.81411 0.75498 0.53295 0.90457 0.91497 0.78403 0.16942 -0.04212 0.23511 1.17441 0.81413 0.75405 0.53557 0.78825 0.89276 0.92500 0.19583 0.01438 0.15618 1.17441 0.81412 0.75408 0.53362 0.88385 0.93729 0.78300 0.01650 0.15086 0.19542 1.17441 0.81411 0.75356 0.53865 0.79264 0.90330 0.90938 0.22531 0.11743 0.01819 1.17437 0.81387 0.75248 0.48929 0.89716 0.90540 0.79775 -0.05236 -0.20583 0.17582 1.17442 0.81415 0.75528 0.53912 0.89135 0.92670 0.78434 0.08611 0.06327 0.20662 1.17442 0.81416 0.75466 0.54173 0.78889 0.90987 0.90424 0.19809 0.13611 0.02165 1.17440 0.81401 0.75546 0.56353 0.89611 0.93788 0.77092 0.03988 0.20352 0.19411 1.17438 0.81401 0.75050 0.56127 0.91638 0.90852 0.78616 0.15319 0.08276 0.21990 1.17442 0.81414 0.75582 0.52685 0.91958 0.90649 0.77875 0.10996 0.04264 0.19584 1.17441 0.81413 0.75531 0.52133 0.89774 0.92386 0.78279 -0.00891 0.15626 0.22179 1.17444 0.81416 0.75819 0.52505 0.91924 0.89961 0.77781 0.13116 0.01017 0.21902 0.51196 0.26600 0.50533 0.21399 0.51169 0.26033 0.49612 0.18614 0.51379 0.22338 0.51648 0.25013 0.51638 0.22725 0.51814 0.24098 0.51585 0.25577 0.51642 0.25927 0.51618 0.25640 0.51632 0.26046 0.51569 0.25310 0.51599 0.25738 0.50959 0.21387 0.51736 0.26608 0.51549 0.25271 0.51580 0.25587 0.51551 0.25270 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 40 41 42 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.270429 -0.483354 0.128162 0.357107 0.446681 -0.771942 -0.384530 -0.365777 -0.423821 -0.385610 0.190667 -0.242434 -0.250555 -0.243161 -0.247000 0.252051 -0.241367 -0.243826 -0.349825 -0.367083 -0.224482 -0.238721 -0.228847 0.222044 0.280683 0.227977 0.317736 0.262826 0.233390 0.256363 0.240875 0.228378 0.224308 0.227425 0.223219 0.231206 0.226635 0.276540 0.216561 0.231807 0.228337 0.231788 0.00000 3.22392446e-01 -1.05229866e+00 8.43457598e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8194 -2.6747 2.1439 3.5244 -120.7303 -122.3904 -136.0856 5.8600 -6.0977 1.2980 5.6718 4.0117 -9.6835 5.8600 -6.0977 1.2980 -63.8649 -12.5033 4.4308 22.5792 -8.2933 41.5696 14.0108 13.2623 18.1805 -5.4861 -5944.1648 -3138.1236 -919.3713 -208.6171 16.7610 -64.1790 29.4556 107.3761 41.9659 -1523.7179 -1311.3815 -718.0126 -112.8679 22.6445 3.9422 0 -940.3604781 5.363E-9 1.725E-5 4.216848,2.9825928,-7.1994409,4.3567978,-4.5334858,0.9650615 C01 [X(C21H19N1O1)] 0.3223924 -1.0522987 0.8434576 @ -0.000000812 -0.000050840 0.000063477 -0.000002528 -0.000052886 -0.000005136 0.000013637 0.000022235 -0.000007156 0.000029633 0.000004389 -0.000019299 -0.000023619 -0.000008945 0.000011094 0.000006795 0.000022587 0.000000599 -0.000005317 0.000010080 0.000004014 0.000020139 -0.000021740 -0.000031831 -0.000010037 -0.000029448 -0.000017324 0.000021587 0.000024356 0.000001610 -0.000001676 0.000081849 -0.000089004 -0.000000792 0.000006167 0.000003232 0.000005029 0.000004532 0.000002364 0.000002913 0.000008279 0.000009447 0.000002332 -0.000006354 -0.000002049 -0.000006805 -0.000031072 0.000030992 -0.000004990 -0.000002853 -0.000013060 -0.000005876 0.000000214 0.000010098 -0.000020003 -0.000010407 0.000001459 0.000013769 0.000019886 -0.000009540 0.000008875 0.000009859 0.000000171 -0.000009856 0.000004314 0.000003808 -0.000003673 -0.000010789 0.000002442 0.000002703 -0.000011096 0.000002190 -0.000006731 -0.000001063 0.000008459 -0.000004653 0.000000008 -0.000000708 -0.000007911 0.000007843 0.000001312 -0.000005229 0.000004946 0.000001203 0.000000765 0.000005139 0.000012724 -0.000003931 0.000015035 0.000013669 -0.000002272 -0.000003041 0.000003299 0.000001761 -0.000003763 -0.000000158 -0.000000107 -0.000001662 0.000002882 -0.000001942 -0.000000554 -0.000006006 -0.000000719 0.000002551 0.000002242 0.000004766 0.000001249 -0.000005203 -0.000000573 0.000000480 0.000003315 -0.000000925 0.000005194 0.000004753 -0.000008145 -0.000006887 0.000001927 0.000000545 0.000001605 0.000001079 0.000000757 -0.000004039 -0.000000435 0.000003115 -0.000005361 0.000003045 282.2307999999998 AuxInfo=1/0/N:6,23,17,18,21,22,12,14,13,15,19,20,7,9,8,10,16,4,5,11,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:42O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s5;s4;s5;s1s2;s7;s8;s9;s10;s11;s12s14;s13s15;s16;s16;s19;s20;s21s22;s6;s6;s6;s2;s7;s8;s9;s10;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000275645 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:6,23,17,18,21,22,12,14,13,15,19,20,7,9,8,10,16,4,5,11,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:42O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s5;s4;s5;s1s2;s7;s8;s9;s10;s11;s12s14;s13s15;s16;s16;s19;s20;s21s22;s6;s6;s6;s2;s7;s8;s9;s10;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1103.inp" -scrdir="/scratch/" chk=000275645-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 000275645 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000041 0.103932 0.026692 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.804388e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1773.5981997859 268 628 268 80 80 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 42 42 42 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 0 0 0 282.2307999999998 AuxInfo=1/0/N:6,23,17,18,21,22,12,14,13,15,19,20,7,9,8,10,16,4,5,11,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:42O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s5;s4;s5;s1s2;s7;s8;s9;s10;s11;s12s14;s13s15;s16;s16;s19;s20;s21s22;s6;s6;s6;s2;s7;s8;s9;s10;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335019 0.000000 2.924530 1.497662 0.000000 4.406106 2.443098 1.554225 0.000000 3.144535 2.486632 1.550257 2.565338 0.000000 3.043691 2.489572 1.557212 2.514944 2.583773 0.000000 5.480081 3.664509 2.600565 1.416249 2.910420 3.526381 0.000000 3.682030 2.917944 2.563921 3.245372 1.419015 3.887726 3.371003 0.000000 5.023793 2.888191 2.570223 1.421855 3.878124 3.145486 2.437732 4.480855 0.000000 3.746889 3.718630 2.598872 3.552981 1.415116 2.940585 3.626015 2.432402 4.894453 0.000000 1.271586 1.386570 2.550308 3.783945 3.130521 3.085377 4.965947 3.463634 4.198971 4.137980 0.000000 6.793062 4.806440 3.898116 2.459416 4.318699 4.691758 1.413842 4.641081 2.814240 4.981411 6.168475 0.000000 4.609719 4.281065 3.872994 4.517851 2.464033 5.037127 4.349041 1.410249 5.813505 2.817980 4.619711 5.527052 0.000000 6.429640 4.242995 3.879355 2.466021 5.022706 4.416259 2.822332 5.499041 1.411732 5.970514 5.567653 2.439490 6.738880 0.000000 4.662492 4.864874 3.897345 4.745513 2.460997 4.347676 4.550701 2.812605 6.140633 1.414166 5.147013 5.817333 2.438559 7.131686 0.000000 2.429959 2.456594 3.885398 4.854164 4.489009 4.475666 6.060934 4.505314 4.973624 5.581937 1.512274 7.125681 5.586242 6.223498 6.489150 0.000000 7.205265 5.046572 4.406405 2.853370 5.206318 5.064285 2.453731 5.571150 2.448747 6.012740 6.427797 1.412565 6.622306 1.414094 7.000273 7.201981 0.000000 5.042538 5.099867 4.403654 5.147692 2.854284 5.230024 4.864301 2.448265 6.537167 2.452078 5.356670 6.064917 1.414711 7.473670 1.412020 6.499134 7.276743 0.000000 2.855407 3.707010 5.022641 6.141734 5.347552 5.518582 7.284974 5.239504 6.368259 6.279284 2.501344 8.416261 6.075798 7.632628 6.995279 1.418133 8.575255 6.912184 0.000000 3.706242 2.939379 4.423352 4.988597 5.280366 5.090620 6.219667 5.236458 4.742789 6.514266 2.585430 7.060917 6.417308 5.797722 7.500555 1.420005 6.884831 7.466807 2.447246 0.000000 4.256750 4.890065 6.292980 7.276697 6.667960 6.823974 8.426607 6.434009 7.345232 7.655611 3.812098 9.465877 7.224161 8.512649 8.334207 2.455387 9.509918 8.146281 1.410051 2.825500 0.000000 4.869716 4.339377 5.828245 6.336303 6.617212 6.484148 7.527830 6.435237 5.992966 7.852286 3.869335 8.287189 7.517587 6.917379 8.765761 2.457375 8.021640 8.625527 2.824516 1.412558 2.447201 0.000000 5.093990 5.147484 6.635223 7.363147 7.218638 7.241098 8.535750 6.957784 7.189056 8.353966 4.350584 9.411497 7.875252 8.204271 9.136445 2.839956 9.267879 8.928539 2.448279 2.449639 1.415266 1.414146 0.000000 4.010483 3.448948 2.201387 2.728503 2.893279 1.103434 3.364516 4.279972 3.459615 2.852225 4.143785 4.434732 5.283733 4.512795 4.209584 5.559774 4.928323 5.262407 6.589584 6.149301 7.911081 7.549828 8.334060 0.000000 2.401112 2.791440 2.198353 3.485885 2.805277 1.101036 4.461936 4.074628 4.154209 2.921953 2.871873 5.708408 5.085918 5.473889 4.218052 4.291730 6.142483 5.151768 5.104196 5.155685 6.455432 6.497290 7.058892 1.806730 0.000000 3.462124 2.678401 2.186580 2.748596 3.526594 1.102979 3.945405 4.712599 2.839648 4.033146 3.283002 4.901355 5.963207 4.068617 5.442838 4.444757 4.961712 6.275078 5.582639 4.822648 6.778505 6.168406 7.032961 1.780440 1.792230 0.000000 3.227196 1.021299 2.156125 2.476584 3.128268 3.289943 3.647530 3.245209 2.602706 4.474846 2.078623 4.582259 4.617825 3.800662 5.554835 2.581498 4.650910 5.621772 3.930128 2.580135 4.908526 3.914784 4.905434 4.165691 3.751520 3.296967 0.000000 5.482258 4.001873 2.810059 2.177107 2.512792 3.750283 1.094222 2.893372 3.433272 2.961849 5.156837 2.173453 3.600027 3.916506 3.655100 6.352902 3.440438 3.937826 7.448695 6.710813 8.653056 8.030055 8.912295 3.488766 4.516989 4.422420 4.148117 0.000000 3.828691 2.632380 2.747968 3.196934 2.178739 4.241767 3.476193 1.096213 4.193922 3.428070 3.262914 4.596859 2.169598 5.158250 3.908772 4.010447 5.333188 3.437103 4.830921 4.525883 5.890993 5.647519 6.245408 4.787428 4.525155 4.867223 2.633258 3.282304 0.000000 4.638460 2.644785 2.758109 2.184503 4.246255 3.072345 3.434763 4.898054 1.096915 5.289852 3.756783 3.910825 6.292203 2.170397 6.604686 4.368768 3.437277 7.038865 5.771347 4.040454 6.683400 5.262856 6.473929 3.631786 3.945746 2.466184 2.378743 4.345206 4.552009 0.000000 3.942429 4.061372 2.819809 3.751010 2.181160 2.556699 3.921603 3.431283 4.967087 1.093807 4.455322 5.208010 3.911545 6.038055 2.165798 5.960660 6.145288 3.433828 6.688904 6.883793 8.090490 8.254639 8.788292 2.198768 2.478433 3.633738 4.896753 3.400769 4.342916 5.292787 0.000000 7.648279 5.753113 4.772691 3.446670 4.927206 5.563881 2.174041 5.131838 3.910043 5.417126 7.087646 1.095834 5.787422 3.434917 6.042859 8.072322 2.178050 6.217167 9.319686 8.048994 10.379277 9.258592 10.354422 5.185018 6.539314 5.871697 5.550061 2.493982 5.172576 5.006595 5.680510 0.000000 5.317080 4.928111 4.737395 5.260507 3.452192 6.009405 5.041261 2.173826 6.467659 3.913907 5.213855 6.085492 1.095966 7.308492 3.434551 5.949670 7.146906 2.180890 6.333101 6.696628 7.337356 7.657573 7.944826 6.313872 6.069893 6.875886 5.101663 4.343668 2.492419 6.949413 5.007483 6.275494 0.000000 7.066279 4.901118 4.744817 3.454771 5.998953 5.144618 3.918235 6.468496 2.175159 6.973158 6.138359 3.435381 7.744791 1.095941 8.174223 6.612604 2.180509 8.522031 8.029586 5.989794 8.788236 6.975492 8.328951 5.301023 6.169958 4.599066 4.375581 5.012427 6.043903 2.492641 6.990668 4.344879 8.281380 0.000000 5.396471 5.813004 4.772576 5.606847 3.448125 4.957656 5.350379 3.908525 6.986010 2.175316 6.028482 6.551569 3.434733 7.945808 1.095971 7.402840 7.763668 2.178083 7.841651 8.466818 9.196328 9.737860 10.065501 4.657790 4.737557 6.057661 6.557756 4.426524 5.004693 7.448138 2.483854 6.692894 4.345035 8.987511 0.000000 8.290001 6.105765 5.501966 3.949010 6.269464 6.115915 3.447339 6.574223 3.443021 7.036313 7.483924 2.181877 7.560327 2.182706 7.967904 8.189047 1.095644 8.210501 9.571171 7.769797 10.447546 8.829464 10.118077 5.924208 7.203520 5.959377 5.648349 4.345035 6.304517 4.342255 7.154890 2.514296 8.022418 2.516567 8.698517 0.000000 5.973521 6.159371 5.499361 6.204302 3.950022 6.293833 5.818636 3.442751 7.597210 3.446467 6.344067 6.937214 2.183901 8.484245 2.181770 7.416884 8.201005 1.095752 7.708271 8.411488 8.890234 9.510187 9.725923 6.280162 6.165714 7.351169 6.656263 4.837031 4.342664 8.123039 4.337672 6.968814 2.517792 9.542567 2.514961 9.088420 0.000000 2.499302 3.981535 5.083556 6.382573 5.172562 5.466997 7.457236 5.116220 6.803341 5.900396 2.648816 8.692339 5.787333 8.134971 6.493022 2.159834 8.997818 6.448858 1.094907 3.427937 2.191650 3.918995 3.450656 6.482415 4.872702 5.692044 4.426782 7.479779 4.918572 6.279416 6.293411 9.548123 6.096538 8.629806 7.250920 10.036237 7.179891 0.000000 4.058020 2.678246 4.039202 4.305370 5.109591 4.725413 5.549745 5.171200 3.836452 6.392506 2.838721 6.253096 6.463786 4.793614 7.481041 2.194913 5.938037 7.519984 3.449249 1.097241 3.921939 2.165974 3.434733 5.715716 5.014067 4.334169 2.085713 6.180519 4.435846 3.108873 6.709382 7.272051 6.803590 4.917951 8.458684 6.782927 8.517621 4.340990 0.000000 4.908795 5.841381 7.186962 8.253440 7.428052 7.670935 9.371894 7.149318 8.392690 8.316082 4.675358 10.455128 7.794684 9.582317 8.880264 3.445994 10.555640 8.646871 2.174213 3.921023 1.095529 3.440660 2.180362 8.743873 7.196467 7.681990 5.928614 9.525622 6.672397 7.742157 8.759645 11.343681 7.850675 9.877213 9.687318 11.504979 9.302894 2.528912 5.017372 0.000000 5.832674 5.009683 6.453604 6.737223 7.348799 7.126019 7.898862 7.155169 6.196264 8.636870 4.757671 8.495664 8.277610 6.935254 9.592207 3.448233 8.068204 9.440228 3.920045 2.176142 3.441013 1.095623 2.179667 8.154906 7.260584 6.703441 4.425706 8.504000 6.292167 5.456696 9.027486 9.467771 8.382283 6.840269 10.587503 8.774061 10.339058 5.014403 2.486003 4.347459 0.000000 6.164127 6.221086 7.713525 8.387543 8.291462 8.321541 9.544781 7.972766 8.147833 9.434201 5.446144 10.366541 8.843921 9.090804 10.185496 3.935683 10.164928 9.924083 3.441576 3.442270 2.182500 2.180081 1.095726 9.414946 8.140086 8.076989 5.923301 9.940279 7.221876 7.418114 9.881144 11.302277 8.838618 9.141798 11.116233 10.968314 10.685178 4.360713 4.335981 2.514187 2.511324 0.000000 C21H19NO 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 0 0 0 282.2307999999998 AuxInfo=1/0/N:6,23,17,18,21,22,12,14,13,15,19,20,7,9,8,10,16,4,5,11,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:42O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s5;s4;s5;s1s2;s7;s8;s9;s10;s11;s12s14;s13s15;s16;s16;s19;s20;s21s22;s6;s6;s6;s2;s7;s8;s9;s10;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3367873 0.1868409 0.1383958 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= 15576 NPrTT= 79941 LenC2= 13671 LenP2D= 43293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.41D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 262 262 263 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -939.976249556134 -939.924326181044 0.051923375091 -940.168556721382 -0.244230540338 -940.243103612020 -0.074546890638 -940.354101576497 -0.110997964478 -940.358727132729 -0.004625556231 -940.360020456553 -0.001293323824 -940.360228535690 -0.000208079137 -940.360240532492 -0.000011996802 -940.360390799740 -0.000150267248 -940.360389087258 0.000001712482 -940.360391591897 -0.000002504640 -940.360391531143 0.000000060755 -940.360391636294 -0.000000105151 -940.360391643070 -0.000000006777 -940.360391643452 -0.000000000382 -940.360391643467 -0.000000000015 -940.360391643437 0.000000000030 -940.360391643 18 9.354150671726e+02 -5.733090365317e+03 2.083716706715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419932. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 5.04D+02 8.21D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.48D+02 2.25D+00. 126 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 5.52D-01 7.88D-02. 126 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.51D-04 1.04D-03. 92 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 4.88D-08 1.62D-05. 8 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 4.91D-12 1.72D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.70D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 607 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.252 -8.905 258.803 -5.957 9.043 161.403 441.069 -28.855 509.961 -14.612 40.108 317.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4856.800S 2018-03-20T06:55:37.000+01:00 -18.72653 -14.02403 -9.99729 -9.96689 -9.92442 -9.92323 -9.92018 -9.91655 -9.91615 -9.91439 -9.91328 -9.91304 -9.91295 -9.91274 -9.91215 -9.90946 -9.90866 -9.90337 -9.90305 -9.90276 -9.90074 -9.90035 -9.88178 -0.94001 -0.84954 -0.78732 -0.78115 -0.77242 -0.72458 -0.68939 -0.68267 -0.68217 -0.67450 -0.67101 -0.64938 -0.59829 -0.56940 -0.55724 -0.55157 -0.54129 -0.53938 -0.52498 -0.50864 -0.49179 -0.46952 -0.46447 -0.43861 -0.42641 -0.41455 -0.40951 -0.40651 -0.39795 -0.39570 -0.38693 -0.38590 -0.38074 -0.37896 -0.37083 -0.36118 -0.35632 -0.34799 -0.33724 -0.32893 -0.32560 -0.32127 -0.31791 -0.31534 -0.31112 -0.30595 -0.30196 -0.29331 -0.29012 -0.23572 -0.23436 -0.23394 -0.23026 -0.22408 -0.22113 -0.21139 -0.19517 -0.07118 -0.04986 -0.04608 -0.04506 -0.03659 -0.03050 0.01016 0.05638 0.08079 0.08457 0.08939 0.09789 0.10158 0.10508 0.11280 0.12026 0.12558 0.12736 0.12898 0.13307 0.13746 0.13971 0.14133 0.14947 0.15205 0.15933 0.16134 0.17028 0.17656 0.18164 0.18882 0.19731 0.20234 0.20558 0.20880 0.21266 0.21981 0.22267 0.23789 0.24632 0.25298 0.25655 0.26068 0.26518 0.26749 0.27107 0.27523 0.27566 0.28276 0.28906 0.29504 0.30555 0.31040 0.31570 0.31741 0.33062 0.33596 0.34055 0.34385 0.34867 0.35160 0.35574 0.35732 0.36177 0.36684 0.37054 0.37328 0.37969 0.38138 0.38527 0.39210 0.39476 0.39978 0.40287 0.40390 0.41051 0.41464 0.41839 0.42184 0.42757 0.43236 0.43606 0.44363 0.45547 0.45964 0.46538 0.46774 0.47306 0.48297 0.48782 0.49116 0.50963 0.51085 0.51665 0.52295 0.54276 0.55715 0.57346 0.58106 0.59265 0.60207 0.61090 0.61471 0.61927 0.62213 0.62611 0.64550 0.64785 0.65654 0.66274 0.67312 0.68806 0.69929 0.70789 0.71683 0.72661 0.74548 0.75623 0.79036 0.80936 0.84098 0.85399 0.87310 0.89257 0.90142 0.91028 0.91662 0.92285 0.92693 0.93999 0.95170 0.96214 0.97562 0.98233 0.99269 0.99775 1.01583 1.03174 1.04863 1.05905 1.06809 1.09016 1.10977 1.12105 1.12788 1.14340 1.15001 1.16787 1.17785 1.19285 1.21982 1.24266 1.25429 1.26450 1.29560 1.31142 1.33083 1.36675 1.38224 1.41809 1.48006 1.50921 1.52776 1.56302 1.75730 22.27660 22.32989 22.39191 22.50029 22.54665 22.54941 22.55270 22.56369 22.57682 22.59400 22.62142 22.65499 22.66486 22.67180 22.67686 22.68437 22.69800 22.74256 22.76984 22.78001 22.78754 31.54051 41.59258 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 40 41 42 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.270431 -0.483417 0.127982 0.357347 0.447064 -0.771925 -0.384638 -0.365992 -0.423847 -0.385585 0.190805 -0.242429 -0.250491 -0.243250 -0.247068 0.252061 -0.241371 -0.243824 -0.349752 -0.367152 -0.224550 -0.238708 -0.228795 0.222028 0.280681 0.227973 0.317721 0.262830 0.233404 0.256314 0.240847 0.228373 0.224278 0.227444 0.223237 0.231197 0.226636 0.276518 0.216586 0.231824 0.228320 0.231754 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 O N C C C C C C C C C C C C C C C C C C C C C -0.270431 -0.165696 0.127982 0.357347 0.447064 -0.041242 -0.121808 -0.132588 -0.167533 -0.144738 0.190805 -0.014055 -0.026214 -0.015806 -0.023831 0.252061 -0.010175 -0.017188 -0.073234 -0.150566 0.007274 -0.010388 0.002959 0.00000 -1.99850430e-01 -1.08323629e+00 -8.41943614e-01 2.64251713e+02 -8.90480312e+00 2.58803224e+02 -5.95677738e+00 9.04290634e+00 1.61402670e+02 -10.9413 -6.5845 -0.0002 0.0004 0.0006 5.1624 13.0338 28.0519 31.7466 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7908 27.9594 31.5518 43.5175 49.8607 70.1347 80.9717 135.0824 167.3277 193.6405 201.7661 237.3125 254.5697 280.0264 293.8677 303.8005 317.4394 349.8585 400.7895 401.7091 403.9689 412.5960 437.9832 489.1998 491.2966 529.1692 564.5677 591.3117 607.0258 614.6940 616.7258 617.6144 667.1336 690.0816 701.0814 703.9242 709.5301 714.8810 766.4859 770.8533 792.9586 805.3623 849.8524 855.1641 858.1495 881.7513 912.3098 926.0550 928.4493 936.4525 975.0997 982.2448 983.8708 989.4400 990.0702 991.2966 994.0231 998.1044 1005.4466 1024.2877 1025.4417 1026.0346 1062.4260 1070.4062 1080.2948 1083.0528 1092.2783 1105.3484 1149.6958 1172.8081 1173.1206 1173.4080 1189.5647 1193.3926 1195.4138 1197.3514 1224.6123 1271.5287 1315.4975 1319.5301 1321.1692 1375.5183 1379.1940 1383.1202 1384.3427 1430.5184 1433.4386 1435.3361 1451.3023 1469.8473 1480.1723 1483.7185 1486.2204 1487.2773 1573.1823 1588.6075 1592.8784 1605.4709 1609.4891 1610.9275 1614.0079 3000.1995 3095.5136 3114.5998 3116.2369 3119.3003 3120.3871 3128.7075 3128.7715 3130.2242 3140.7190 3141.7583 3143.3483 3154.9734 3156.3125 3157.1342 3166.8588 3168.5075 3168.8113 3539.4562 3.9401 4.1001 4.5969 4.2283 5.3742 4.8743 5.6253 4.9374 4.8349 3.4936 5.5176 3.7417 3.8870 3.5026 1.3384 4.9188 3.2510 3.6764 2.7937 2.8606 2.8474 4.8186 4.1900 4.0625 3.6259 1.2327 3.2291 4.1172 5.0872 6.3248 6.4224 6.0925 6.0898 4.6951 1.6866 1.5796 1.7257 3.9312 2.3069 1.9195 2.4075 3.6098 1.2553 1.2519 1.2439 2.8520 2.6083 1.5424 1.4190 1.5295 1.3989 1.4322 1.4117 5.5535 5.2053 4.8254 1.3922 1.3186 1.3434 2.5817 2.3220 2.4840 2.8489 1.6903 1.7401 1.6119 1.7805 2.0737 3.4143 1.0601 1.0510 1.0508 1.1319 1.1467 1.1540 2.5826 3.2690 2.8684 1.3355 1.3576 1.3327 6.5935 6.0360 1.2979 8.7093 2.1621 2.2144 2.2296 1.7233 1.2846 1.9090 1.9293 1.2445 1.8403 6.4525 6.0856 6.1224 6.7247 6.0637 6.1839 6.1016 1.0352 1.0993 1.0874 1.0866 1.1013 1.0849 1.0870 1.0875 1.0868 1.0927 1.0934 1.0921 1.0951 1.0961 1.0956 1.1002 1.1004 1.0985 1.0772 0.0004 0.0019 0.0027 0.0047 0.0079 0.0141 0.0217 0.0531 0.0798 0.0772 0.1323 0.1242 0.1484 0.1618 0.0681 0.2675 0.1930 0.2651 0.2644 0.2720 0.2738 0.4833 0.4736 0.5728 0.5157 0.2034 0.6064 0.8482 1.1044 1.4080 1.4392 1.3693 1.5969 1.3173 0.4884 0.4612 0.5119 1.1837 0.7985 0.6720 0.8919 1.3795 0.5342 0.5394 0.5397 1.3064 1.2791 0.7793 0.7207 0.7903 0.7837 0.8141 0.8051 3.2033 3.0063 2.7938 0.8105 0.7740 0.8001 1.5959 1.4386 1.5407 1.8946 1.1411 1.1965 1.1140 1.2516 1.4928 2.6590 0.8591 0.8522 0.8524 0.9437 0.9622 0.9716 2.1815 2.8884 2.7324 1.3617 1.3927 1.3706 7.3502 6.7647 1.4629 9.8338 2.6068 2.6808 2.7063 2.1385 1.6352 2.4643 2.5024 1.6197 2.3984 9.4088 9.0488 9.1525 10.2124 9.2547 9.4551 9.3649 5.4898 6.2064 6.2151 6.2171 6.3132 6.2240 6.2690 6.2723 6.2743 6.3507 6.3588 6.3575 6.4223 6.4335 6.4343 6.5007 6.5088 6.4991 7.9509 0.2445 0.3969 0.1685 0.0774 2.6688 0.4054 3.2749 1.5069 0.9113 4.6007 1.7264 0.9575 1.0097 2.3482 0.3019 2.8688 5.8268 0.5588 0.6533 0.4183 0.2439 3.1618 0.8362 4.7487 2.7482 77.4079 7.0003 42.5059 15.1469 1.2396 0.1454 2.8602 1.8316 5.6332 72.4456 56.1180 69.4768 10.2741 23.4075 42.1805 19.8828 2.5928 0.1367 1.4131 0.4933 10.2473 1.4650 7.1575 1.6457 2.3330 0.0772 0.6591 1.4370 0.7419 0.1785 1.2089 0.3188 0.2921 1.5885 14.5541 7.7473 15.1438 7.9139 8.4998 20.7490 8.8719 2.9870 4.2630 20.6199 1.6252 0.2409 0.1269 10.4646 5.9165 6.4615 30.3679 19.6628 114.2457 3.0624 4.4365 0.4956 10.6267 5.6329 27.2611 1.4537 33.9655 16.7535 10.9325 335.5567 39.1677 36.6709 6.3220 46.3022 57.6552 70.3640 1.2654 1.0008 56.4222 6.3506 6.2311 6.7147 18.7775 26.4430 13.4876 10.9959 7.1227 4.5983 1.1644 1.9544 1.6842 24.3466 33.6368 23.7932 27.4810 31.8749 16.8648 20.5284 27.1549 9.5048 16.6007 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.03 0.05 0.00 -0.02 0.01 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.02 -0.04 -0.04 -0.01 -0.07 -0.01 0.11 -0.12 -0.12 -0.07 0.03 -0.02 -0.12 0.18 0.08 0.02 -0.01 -0.01 0.03 -0.09 0.00 0.12 -0.08 -0.12 -0.08 0.01 -0.01 -0.12 0.21 0.09 0.01 -0.01 0.02 0.02 -0.05 0.00 0.00 0.09 -0.01 -0.04 -0.02 0.03 0.04 0.01 0.03 0.00 -0.02 0.06 0.04 0.02 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