Gaussian 09 GINC-KIMIK2024 CBGUSER 000233627 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 360.23839999999973 0 1 AuxInfo=1/0/N:21,22,27,28,25,26,19,20,15,16,23,24,13,14,11,12,9,10,17,18,7,8,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:46OOO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s7s9;s8s10;s5s7;s6s8;s9;s10;s1s3s5;s2s4s6;s11;s12;s13;s14;s1;s2s23;s15;s16;s19s25;s20s26;s15;s16;s19;s20;s23;s23;s24;s24;s21;s21;s21;s22;s22;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18089.inp" -scrdir="/scratch/" chk=000233627.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233627 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 2 2 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 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 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 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 28 17 23 18 24 17 18 9 13 17 10 14 18 11 13 12 14 11 15 12 16 19 20 21 22 25 29 26 30 27 31 28 32 37 38 39 40 41 42 24 33 34 35 36 27 43 28 44 45 46 1.3838 1.46 1.383 1.4578 1.2094 1.2113 1.4334 1.4731 1.408 1.4341 1.473 1.4054 1.4258 1.3235 1.4261 1.3232 1.4352 1.394 1.435 1.3939 1.3973 1.3972 1.4706 1.471 1.3956 1.0891 1.3957 1.0896 1.3948 1.089 1.3949 1.0889 1.1054 1.1064 1.1041 1.1053 1.1041 1.1058 1.5228 1.1071 1.1108 1.1065 1.11 1.4086 1.0901 1.4085 1.0904 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 17 18 9 9 13 10 10 14 11 12 5 5 11 6 6 12 7 7 9 8 8 10 5 5 7 6 6 8 9 9 25 10 10 26 1 1 3 2 2 4 11 11 27 12 12 28 13 13 13 37 37 38 14 14 14 40 40 41 1 1 1 24 24 33 2 2 2 23 23 35 15 15 27 16 16 28 19 19 25 20 20 26 1 2 5 5 5 6 6 6 7 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 23 24 13 17 17 14 18 18 13 14 11 15 15 12 16 16 9 19 19 10 20 20 7 21 21 8 22 22 25 29 29 26 30 30 3 5 5 4 6 6 27 31 31 28 32 32 37 38 39 38 39 39 40 41 42 41 42 42 24 33 34 33 34 34 23 35 36 35 36 36 27 43 43 28 44 44 25 45 45 26 46 46 115.8504 116.1918 105.834 128.1958 125.9679 105.8198 128.0468 126.1244 107.7447 107.7423 105.5949 132.6335 121.771 105.5838 132.6228 121.7934 109.8771 129.7724 120.3505 109.8804 129.7725 120.347 110.9493 120.9601 128.0838 110.9695 120.9869 128.0401 116.8877 121.1293 121.9828 116.8702 121.1811 121.9487 123.9004 110.0226 126.0622 123.3386 110.2041 126.4465 117.5688 120.3598 122.0713 117.5617 120.3726 122.0657 111.5528 112.498 111.3783 105.904 107.2856 107.9101 111.3122 111.3318 112.5718 107.3018 106.0328 107.9921 108.4539 101.9699 110.6215 112.4313 112.7798 110.0487 111.6517 108.9443 100.3079 111.7793 112.4794 111.1009 121.7667 119.2591 118.9741 121.7687 119.2311 119.0002 121.6551 119.3734 118.9715 121.659 119.3775 118.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 23 23 17 17 17 24 24 18 18 18 13 13 17 17 9 9 17 17 9 9 13 13 14 14 18 18 10 10 18 18 10 10 14 14 13 13 11 11 14 14 12 12 5 5 15 15 5 5 11 11 6 6 16 16 6 6 12 12 7 7 9 9 8 8 10 10 5 5 5 7 7 7 6 6 6 8 8 8 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 1 1 1 33 33 33 34 34 34 15 15 43 43 16 16 44 44 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 17 17 23 23 23 18 18 24 24 24 9 9 9 9 13 13 13 13 17 17 17 17 10 10 10 10 14 14 14 14 18 18 18 18 11 11 13 13 12 12 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 3 5 24 33 34 4 6 23 35 36 11 15 11 15 7 21 7 21 1 3 1 3 12 16 12 16 8 22 8 22 2 4 2 4 9 19 5 21 10 20 6 22 7 19 7 19 25 29 25 29 8 20 8 20 26 30 26 30 27 31 27 31 28 32 28 32 37 38 39 37 38 39 40 41 42 40 41 42 27 43 27 43 28 44 28 44 25 45 25 45 26 46 26 46 2 35 36 2 35 36 2 35 36 19 45 19 45 20 46 20 46 8.6972 -172.6298 97.4622 -143.725 -26.711 -4.2077 176.9188 -70.424 53.5155 170.2142 0.1078 179.823 -179.3591 0.356 -0.0696 179.052 179.4128 -1.4657 -3.1129 175.5245 177.5207 -3.8418 -0.5722 179.4809 -179.5261 0.527 0.6777 -178.6906 179.6578 0.2895 -0.5039 -179.3339 -179.2578 1.9122 0.0723 -179.9365 -0.0007 -179.0437 0.1005 -179.7409 -0.4792 178.8332 -0.1135 179.8943 -179.867 0.1408 -179.8228 0.0264 -0.1455 179.7038 0.3184 -179.8228 -179.7275 0.1313 179.8859 -0.1653 -0.054 179.8948 179.973 0.0252 -0.0366 -179.9844 179.7183 -0.2556 -0.1089 179.9172 -73.8974 44.9505 166.2549 105.0603 -136.0918 -14.7874 75.8135 -164.5121 -43.0827 -103.4375 16.2369 137.6662 0.0545 179.9784 -179.7934 0.1305 -0.0389 179.9471 -179.9873 -0.0013 -0.0534 -179.9797 179.8935 -0.0329 0.018 -179.9772 179.9914 -0.0038 -80.0421 157.6307 31.835 167.9773 45.65 -80.1456 42.8346 -79.4927 154.7116 0.0457 179.9723 -179.8784 0.0483 0.0585 -179.9462 -179.9275 0.0677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 276 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 46 46 46 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= 20910 NPrTT= 108522 LenC2= 17404 LenP2D= 53312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.06D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00307 0.00692 0.01044 0.01110 0.01153 0.01269 0.01318 0.01324 0.01402 0.01529 0.01629 0.01694 0.01714 0.01754 0.01778 0.01810 0.01954 0.02038 0.02040 0.02077 0.02077 0.02079 0.02081 0.02123 0.02142 0.02143 0.02147 0.02150 0.02154 0.02233 0.03039 0.04065 0.05050 0.05416 0.05646 0.05973 0.06458 0.07028 0.07384 0.07423 0.07498 0.07749 0.11427 0.11688 0.13817 0.14146 0.14824 0.15966 0.15988 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16010 0.16011 0.16041 0.16099 0.21768 0.21939 0.21999 0.22313 0.22601 0.23043 0.23909 0.24512 0.24610 0.24950 0.24985 0.24995 0.24999 0.25000 0.25053 0.25094 0.25135 0.25420 0.26835 0.29014 0.29982 0.31994 0.32579 0.32640 0.32813 0.32899 0.33005 0.33042 0.33068 0.33085 0.33232 0.33253 0.33559 0.34662 0.34770 0.34807 0.34814 0.34847 0.34896 0.34933 0.34962 0.35030 0.35623 0.36268 0.36946 0.37025 0.37553 0.38118 0.38633 0.39758 0.40993 0.41004 0.42301 0.42437 0.42853 0.43046 0.44480 0.45048 0.45596 0.45658 0.46239 0.46425 0.46565 0.47822 0.49021 0.52351 0.54554 0.58362 0.58848 0.89189 0.99562 RFO step: Lambda=-4.97185908D-08. 1 2 0.00141323 0.00000034 0.00000009 0.00000002 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 R45 R46 R47 R48 R49 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D108 D109 D110 D111 2.64917 2.81140 2.64481 2.80591 2.36321 2.36473 2.70399 2.74395 2.65325 2.70270 2.73805 2.64958 2.68399 2.51307 2.68483 2.51311 2.70386 2.66081 2.70407 2.66129 2.66254 2.66334 2.82328 2.82406 2.67322 2.05995 2.67305 2.06055 2.66777 2.06696 2.66787 2.06700 2.08728 2.08469 2.07946 2.08560 2.07957 2.08591 2.89021 2.08298 2.08348 2.08799 2.07955 2.68589 2.07037 2.68612 2.06998 2.06966 2.06944 2.01327 2.00844 1.86000 2.25168 2.17147 1.86063 2.24763 2.17352 1.86105 1.85914 1.82593 2.33354 2.12369 1.82556 2.33410 2.12352 1.93471 2.24061 2.10786 1.93429 2.24114 2.10773 1.94308 2.16386 2.17608 1.94515 2.16236 2.17567 2.04130 2.12271 2.11917 2.04160 2.12539 2.11616 2.16697 1.92897 2.18723 2.15910 1.92979 2.19416 2.05811 2.09550 2.12957 2.05809 2.09561 2.12948 1.94634 1.95527 1.87735 1.85925 1.90854 1.91711 1.94812 1.87822 1.95367 1.91452 1.85515 1.91430 1.91830 1.83141 1.91327 1.92448 1.94576 1.92729 1.93133 1.91830 1.81217 1.91659 1.94928 1.93406 2.12564 2.07522 2.08233 2.12553 2.07433 2.08332 2.10976 2.08895 2.08447 2.10988 2.08943 2.08388 0.10080 -3.04833 1.64710 -2.56710 -0.49731 -0.16058 2.99735 -1.39290 0.72688 2.79647 0.00404 3.13824 3.13729 -0.01170 -0.00286 3.11967 -3.13659 -0.01406 -0.05279 3.08115 3.07911 -0.07013 -0.00073 3.13555 -3.08670 0.04958 0.00375 -3.13653 3.09271 -0.04757 -0.10671 3.05162 3.09960 -0.02526 0.00239 -3.13904 0.00032 -3.12205 0.00462 -3.12978 -0.00507 3.13519 -0.00406 3.13739 -3.13937 0.00208 -3.13551 0.00428 -0.00233 3.13746 -0.00228 3.13275 -3.13936 -0.00433 -3.12866 0.02114 0.00689 -3.12650 3.14136 0.00093 -0.00006 -3.14049 3.13283 -0.00632 -0.00093 -3.14008 -1.05679 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-0.00016 -0.00011 -0.00002 0.00003 -0.00002 -0.00003 -0.00003 -0.00004 0.00005 -0.00001 0.00001 -0.00004 -0.00007 -0.00006 0.00003 -0.00055 -0.00054 -0.00045 0.00022 0.00021 0.00027 -0.00002 -0.00003 0.00003 -0.00003 0.00000 -0.00013 -0.00010 0.00002 0.00004 -0.00003 -0.00001 0.00003 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00004 0.00004 -0.00025 -0.00024 -0.00018 -0.00012 -0.00011 -0.00005 -0.00011 -0.00010 -0.00004 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00002 2.64908 2.81140 2.64480 2.80589 2.36318 2.36468 2.70404 2.74390 2.65331 2.70275 2.73799 2.64964 2.68399 2.51308 2.68484 2.51311 2.70384 2.66080 2.70407 2.66128 2.66254 2.66335 2.82326 2.82403 2.67323 2.05994 2.67306 2.06054 2.66776 2.06697 2.66785 2.06701 2.08731 2.08467 2.07946 2.08562 2.07956 2.08591 2.89023 2.08297 2.08347 2.08800 2.07954 2.68590 2.07037 2.68613 2.06998 2.06966 2.06945 2.01330 2.00833 1.85999 2.25170 2.17146 1.86062 2.24766 2.17349 1.86104 1.85912 1.82592 2.33353 2.12371 1.82555 2.33407 2.12354 1.93471 2.24063 2.10785 1.93429 2.24116 2.10771 1.94309 2.16383 2.17609 1.94518 2.16237 2.17563 2.04130 2.12271 2.11918 2.04159 2.12537 2.11619 2.16698 1.92898 2.18720 2.15906 1.92981 2.19418 2.05811 2.09552 2.12955 2.05810 2.09564 2.12944 1.94633 1.95531 1.87738 1.85924 1.90845 1.91714 1.94813 1.87824 1.95371 1.91449 1.85509 1.91431 1.91842 1.83130 1.91329 1.92437 1.94580 1.92733 1.93145 1.91827 1.81216 1.91650 1.94930 1.93405 2.12563 2.07524 2.08232 2.12551 2.07436 2.08331 2.10977 2.08894 2.08447 2.10989 2.08940 2.08389 0.10026 -3.04877 1.64730 -2.56702 -0.49726 -0.16054 2.99743 -1.39333 0.72640 2.79596 0.00366 3.13794 3.13722 -0.01169 -0.00224 3.11986 -3.13627 -0.01416 -0.05342 3.08063 3.07883 -0.07031 -0.00100 3.13539 -3.08668 0.04971 0.00416 -3.13633 3.09285 -0.04764 -0.10682 3.05155 3.09983 -0.02499 0.00271 -3.13873 -0.00024 -3.12218 0.00479 -3.12964 -0.00543 3.13505 -0.00400 3.13745 -3.13938 0.00207 -3.13557 0.00432 -0.00230 3.13759 -0.00221 3.13285 -3.13939 -0.00433 -3.12882 0.02103 0.00687 -3.12647 3.14134 0.00090 -0.00009 -3.14053 3.13288 -0.00632 -0.00092 -3.14012 -1.05686 1.02533 3.13388 2.06266 -2.13834 -0.02979 1.06612 -3.11557 -1.01092 -2.07423 0.02727 2.13192 0.00065 3.14143 -3.13925 0.00153 -0.00446 3.13523 3.12892 -0.01458 -0.00154 -3.14146 3.13888 -0.00104 0.00330 -3.13784 -3.14073 0.00131 -1.08328 3.07913 0.92637 -3.09387 1.06854 -1.08422 1.04200 -1.07877 3.05165 0.00129 3.14121 -3.13949 0.00043 -0.00059 3.14056 -3.14027 0.00088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.004587 0.001413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.895339e-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 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 28 17 23 18 24 17 18 9 13 17 10 14 18 11 13 12 14 11 15 12 16 19 20 21 22 25 29 26 30 27 31 28 32 37 38 39 40 41 42 24 33 34 35 36 27 43 28 44 45 46 1.4019 1.4877 1.3996 1.4848 1.2506 1.2514 1.4309 1.452 1.404 1.4302 1.4489 1.4021 1.4203 1.3299 1.4208 1.3299 1.4308 1.408 1.4309 1.4083 1.409 1.4094 1.494 1.4944 1.4146 1.0901 1.4145 1.0904 1.4117 1.0938 1.4118 1.0938 1.1045 1.1032 1.1004 1.1037 1.1005 1.1038 1.5294 1.1023 1.1025 1.1049 1.1005 1.4213 1.0956 1.4214 1.0954 1.0952 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 17 18 9 9 13 10 10 14 11 12 5 5 11 6 6 12 7 7 9 8 8 10 5 5 7 6 6 8 9 9 25 10 10 26 1 1 3 2 2 4 11 11 27 12 12 28 13 13 13 37 37 38 14 14 14 40 40 41 1 1 1 24 24 33 2 2 2 23 23 35 15 15 27 16 16 28 19 19 25 20 20 26 1 2 5 5 5 6 6 6 7 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 23 24 13 17 17 14 18 18 13 14 11 15 15 12 16 16 9 19 19 10 20 20 7 21 21 8 22 22 25 29 29 26 30 30 3 5 5 4 6 6 27 31 31 28 32 32 37 38 39 38 39 39 40 41 42 41 42 42 24 33 34 33 34 34 23 35 36 35 36 36 27 43 43 28 44 44 25 45 45 26 46 46 115.352 115.075 106.5701 129.012 124.4162 106.6062 128.7799 124.5335 106.6303 106.5206 104.618 133.7023 121.6785 104.597 133.7339 121.6685 110.8509 128.3777 120.7714 110.8268 128.4076 120.7643 111.3302 123.98 124.68 111.4487 123.8943 124.6569 116.9582 121.6222 121.4196 116.9752 121.7759 121.2472 124.158 110.5216 125.3189 123.7075 110.5688 125.7163 117.9211 120.0636 122.0153 117.9199 120.0698 122.0101 111.517 112.0288 107.5643 106.5271 109.3514 109.8421 111.6191 107.614 111.9373 109.6937 106.2921 109.6812 109.9105 104.9322 109.6222 110.2646 111.4838 110.4258 110.6569 109.9105 103.8299 109.8126 111.6854 110.8137 121.7902 118.9013 119.3085 121.7839 118.8504 119.3656 120.8805 119.688 119.4314 120.8871 119.7156 119.3973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 23 23 17 17 17 24 24 18 18 18 13 13 17 17 9 9 17 17 9 9 13 13 14 14 18 18 10 10 18 18 10 10 14 14 13 13 11 11 14 14 12 12 5 5 15 15 5 5 11 11 6 6 16 16 6 6 12 12 7 7 9 9 8 8 10 10 5 5 5 7 7 7 6 6 6 8 8 8 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 1 1 1 33 33 33 34 34 34 15 15 43 43 16 16 44 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 17 17 23 23 23 18 18 24 24 24 9 9 9 9 13 13 13 13 17 17 17 17 10 10 10 10 14 14 14 14 18 18 18 18 11 11 13 13 12 12 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 3 5 24 33 34 4 6 23 35 36 11 15 11 15 7 21 7 21 1 3 1 3 12 16 12 16 8 22 8 22 2 4 2 4 9 19 5 21 10 20 6 22 7 19 7 19 25 29 25 29 8 20 8 20 26 30 26 30 27 31 27 31 28 32 28 32 37 38 39 37 38 39 40 41 42 40 41 42 27 43 27 43 28 44 28 44 25 45 25 45 26 46 26 46 2 35 36 2 35 36 2 35 36 19 45 19 45 20 46 20 5.7754 -174.6566 94.3717 -147.0837 -28.4939 -9.2003 171.7356 -79.8072 41.6469 160.2259 0.2316 179.8078 179.7535 -0.6702 -0.1637 178.7442 -179.7134 -0.8056 -3.0248 176.5371 176.4199 -4.0182 -0.0417 179.6538 -176.8547 2.8407 0.2147 -179.7099 177.1991 -2.7256 -6.1143 174.8447 177.5937 -1.4473 0.137 -179.854 0.0185 -178.8802 0.2644 -179.3233 -0.2905 179.6334 -0.2326 179.7592 -179.8726 0.1192 -179.6517 0.2451 -0.1336 179.7633 -0.1308 179.4932 -179.8723 -0.2483 -179.259 1.2112 0.3947 -179.1351 179.9868 0.0532 -0.0034 -179.937 179.498 -0.3619 -0.0535 -179.9134 -60.5495 58.7502 179.5566 118.2133 -122.4869 -1.6806 61.0713 -178.5211 -57.9369 -118.8434 1.5642 122.1484 0.0387 179.9905 -179.8583 0.0934 -0.2569 179.633 179.2755 -0.8346 -0.0903 -179.9921 179.8419 -0.0599 0.1899 -179.7842 -179.9531 0.0728 -62.0534 176.4347 53.0872 -177.259 61.2291 -62.1184 59.7085 -61.8033 174.8491 0.0741 179.9762 -179.8774 0.0246 -0.0334 179.9408 -179.9227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 360.23839999999973 AuxInfo=1/0/N:21,22,27,28,25,26,19,20,15,16,23,24,13,14,11,12,9,10,17,18,7,8,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:46OOO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s7s9;s8s10;s5s7;s6s8;s9;s10;s1s3s5;s2s4s6;s11;s12;s13;s14;s1;s2s23;s15;s16;s19s25;s20s26;s15;s16;s19;s20;s23;s23;s24;s24;s21;s21;s21;s22;s22;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.077205 0.000000 2.290035 3.248226 0.000000 4.234987 2.284978 3.881973 0.000000 2.287258 4.376182 2.334448 5.779353 0.000000 4.865025 2.287012 3.888318 2.337707 5.598670 0.000000 4.563176 6.376059 4.265553 7.896703 2.305647 7.287013 0.000000 6.947479 4.562565 5.483685 4.272740 7.223612 2.305611 8.499204 0.000000 2.774357 5.162669 3.668534 6.765430 1.433413 6.710264 2.341812 8.451664 0.000000 5.217018 2.772014 4.225006 3.671258 5.479616 1.434056 6.824640 2.342011 6.524834 0.000000 4.157329 6.313085 4.600419 7.971500 2.284843 7.633972 1.425787 9.138902 1.435180 7.251901 0.000000 6.514580 4.155327 5.202061 4.605535 6.557210 2.285065 7.654499 1.426127 7.684251 1.435026 8.270745 0.000000 3.708810 5.344764 2.993677 6.693319 1.473118 6.112995 1.323528 7.342488 2.318846 5.775973 2.221454 6.610990 0.000000 6.107691 3.709325 4.797928 3.001352 6.733083 1.473035 8.304410 1.323224 7.952332 2.319071 8.808247 2.221460 7.080404 0.000000 2.817246 5.344002 4.455321 6.960819 2.589357 7.225468 3.663877 9.179261 1.394022 7.154472 2.471812 8.435754 3.700419 8.557510 0.000000 4.919860 2.812982 4.312781 4.455114 4.951014 2.589749 6.108059 3.664144 5.786745 1.393922 6.420330 2.471858 5.243490 3.700493 6.381969 0.000000 1.383806 3.320462 1.209354 4.436664 1.407984 4.557528 3.651628 6.353990 2.555979 4.744148 3.664659 5.885921 2.566885 5.676979 3.249236 4.497850 0.000000 3.919971 1.383003 3.454218 1.211253 5.168229 1.405405 7.157426 3.649916 6.166794 2.552630 7.283385 3.661744 5.988848 2.566310 6.469972 3.245161 3.953390 0.000000 5.210351 7.420213 5.948475 9.174603 3.615654 8.882235 2.556202 10.426073 2.457357 8.449065 1.397259 9.491784 3.586752 10.107997 2.875264 7.504046 4.941902 8.488340 0.000000 7.397203 5.207629 6.089759 5.953140 7.103392 3.615866 7.827705 2.556428 8.149868 2.457100 8.531851 1.397167 6.939031 3.586629 8.982349 2.875400 6.674708 4.938612 9.676741 0.000000 4.414733 5.462368 2.876976 6.496019 2.561592 5.661237 2.513080 6.504403 3.719970 5.321294 3.664748 5.892755 1.470616 6.373416 5.061830 5.059963 3.059187 5.795455 4.992319 6.196478 0.000000 6.581084 4.417780 5.307211 2.886646 7.469893 2.562209 9.198502 2.512713 8.711365 3.720800 9.666155 3.664999 7.916340 1.471020 9.239597 5.062485 6.265338 3.061517 10.988547 4.992302 7.194158 0.000000 1.459996 2.466161 2.718286 3.054462 3.631295 4.264864 5.933812 6.469711 4.229331 4.965826 5.608741 6.264014 4.954832 5.437521 4.134192 4.962772 2.410050 3.046852 6.655908 7.341267 5.385468 5.687109 0.000000 2.420299 1.457771 3.523036 2.709676 4.331785 3.633926 6.515248 5.938096 4.845238 4.227569 6.171740 5.609109 5.584269 4.960879 4.683065 4.126287 3.253230 2.411953 7.156696 6.654274 5.987583 5.396441 1.522755 0.000000 4.196289 6.601408 5.813044 8.302085 3.776615 8.519293 4.188126 10.446118 2.377099 8.348351 2.780935 9.618542 4.610581 9.876620 1.395582 7.451797 4.614380 7.789251 2.447753 10.057146 6.058816 10.604034 5.457626 5.909856 0.000000 6.030507 4.192106 5.330361 5.813747 5.644726 3.777006 6.317464 4.188393 6.388854 2.376854 6.751630 2.780887 5.639909 4.610592 7.089034 1.395657 5.475927 4.610388 7.739364 2.447822 5.392208 6.059263 6.255553 5.449393 8.014239 0.000000 5.198596 7.521000 6.434959 9.296756 4.169921 9.255119 3.764414 11.004657 2.767954 8.921619 2.387801 10.089397 4.567049 10.570322 2.449799 7.947682 5.300083 8.687241 1.394761 10.368117 6.031100 11.392293 6.566648 7.019826 1.408567 8.303907 0.000000 7.163920 5.194915 6.121822 6.437701 6.676883 4.170198 7.187362 3.764699 7.547044 2.767605 7.813961 2.387725 6.475792 4.566982 8.356580 2.449816 6.473628 5.296252 8.842552 1.394870 5.945780 6.031277 7.312648 6.561340 9.304839 1.408484 9.522491 0.000000 2.227083 4.777521 4.271435 6.261688 2.930467 6.810833 4.508757 8.903671 2.167761 6.915977 3.462892 8.263072 4.277266 8.157497 1.089097 6.255853 3.097754 5.892097 3.964350 8.947993 5.492015 8.731286 3.329030 3.891885 2.178045 7.135384 3.444683 8.424400 0.000000 4.116464 2.222546 3.986848 4.269469 4.358113 2.931737 5.705353 4.509817 5.032349 2.168632 5.794989 3.463677 4.897275 4.278262 5.468770 1.089600 3.913950 3.094637 6.818886 3.964996 5.006787 5.493695 4.223195 3.316756 6.524396 2.178184 7.120240 3.444935 5.285615 0.000000 6.221661 8.328629 6.746804 10.096974 4.445515 9.655986 2.864064 11.052926 3.447967 9.125662 2.162495 10.074005 4.100852 10.832705 3.964243 8.152894 5.826077 9.366804 1.088999 10.137366 5.376064 11.762343 7.673719 8.160609 3.443570 8.234430 2.178134 9.251673 5.053318 7.553316 0.000000 8.400209 6.219204 6.954927 6.752584 8.037230 4.445702 8.642290 2.864382 9.122333 3.447719 9.438765 2.162472 7.765117 4.100797 10.006715 3.964289 7.619531 5.823110 10.589212 1.088908 6.896265 5.375945 8.321600 7.673309 11.079584 3.443489 11.341919 2.178097 9.993778 5.053878 10.994560 0.000000 2.006953 3.429454 3.617076 3.747747 4.260202 5.270383 6.527405 7.484557 4.605933 6.034124 6.027881 7.335586 5.658250 6.391008 4.225950 6.011827 3.186921 3.971229 6.938754 8.431036 6.218333 6.488650 1.107149 2.197993 5.437180 7.299682 6.663788 8.390981 3.268893 5.214792 7.994167 9.411634 0.000000 2.123178 2.655787 2.320107 2.515945 3.901947 3.873586 6.166277 5.924560 4.781041 4.768565 6.071160 5.921459 5.039923 4.832971 4.925086 5.046430 2.518660 2.721179 7.236835 7.088434 5.183441 4.912738 1.110822 2.205127 6.292713 6.359569 7.306042 7.251945 4.229929 4.512973 8.202621 7.993254 1.817398 0.000000 3.368091 2.096868 4.443332 2.577939 5.406978 3.959155 7.612626 6.224421 5.878322 4.746113 7.232323 6.058195 6.673332 5.146876 5.586083 4.807895 4.278861 2.642589 8.171491 7.181237 7.029818 5.375157 2.189415 1.106526 6.751606 6.150394 7.938067 7.195180 4.694949 4.078107 9.194099 8.161737 2.486492 2.703086 0.000000 2.522155 1.984028 3.993243 3.747162 4.205386 4.265854 6.230321 6.519463 4.439953 4.536549 5.725435 5.968034 5.478128 5.688699 4.125130 4.086648 3.436149 3.246916 6.570281 6.841944 6.089654 6.302418 2.200802 1.110030 5.222364 5.272098 6.331478 6.523001 3.380967 3.098327 7.574446 7.906283 2.712054 3.106776 1.827828 0.000000 4.563033 4.955150 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1.102528 2.188576 6.375789 6.307252 7.378629 7.214140 4.321174 4.501074 8.219411 7.976646 1.810746 0.000000 3.427922 2.131422 4.263465 2.449419 5.433974 3.957968 7.637242 6.210036 6.042069 4.827981 7.362988 6.107170 6.606135 5.066318 5.900349 4.991224 4.229921 2.596417 8.402686 7.294851 6.899493 5.270680 2.169231 1.104916 7.149971 6.379739 8.292841 7.394392 5.068652 4.315459 9.402103 8.255279 2.517855 2.539863 0.000000 2.692758 2.048626 4.196210 3.752858 4.536541 4.346591 6.602544 6.614306 4.810061 4.692839 6.110164 6.111687 5.793296 5.717383 4.494845 4.327798 3.682128 3.283070 6.990689 7.049781 6.413497 6.332385 2.189516 1.100453 5.623555 5.565316 6.764518 6.800300 3.709497 3.378223 8.001047 8.105935 2.549175 3.108497 1.815471 0.000000 4.447735 4.568362 2.693945 5.466553 2.938849 3.932227 3.219897 4.301884 4.175268 3.270803 4.256637 3.540913 2.159306 4.472831 5.460263 3.231994 3.108010 4.567073 5.592133 3.752722 1.104543 5.617874 5.229481 5.553197 6.533718 3.425156 6.594043 3.680816 5.800659 3.673347 5.999531 4.451172 6.220934 4.992544 6.400943 5.999843 0.000000 4.461258 5.397142 2.598749 5.955293 2.934755 5.015503 3.246918 5.505640 4.190516 4.740684 4.284303 5.057668 2.164583 5.462191 5.474181 4.803972 3.082711 5.338298 5.626152 5.410381 1.103172 6.287141 5.272726 6.040046 6.556637 5.148777 6.625501 5.439499 5.805459 5.020800 6.037751 5.995733 6.105380 4.859157 6.844653 6.595618 1.769253 0.000000 5.496413 6.231565 3.962195 7.163990 3.468983 5.727437 2.583345 5.858215 4.399366 5.005683 3.953165 5.099849 2.105993 6.170187 5.804293 4.781068 4.142537 6.321570 5.121689 4.965947 1.100401 7.248307 6.515995 7.062876 6.630987 4.608546 6.354461 4.705643 6.393614 5.159441 5.251913 5.452912 7.385575 6.300105 7.970778 7.428273 1.798998 1.803318 0.000000 6.147865 4.467945 4.534634 2.627174 6.790745 2.940130 8.369622 3.223899 8.114168 4.180408 8.953491 4.262224 7.064673 2.160255 8.812438 5.464957 5.639867 3.092805 10.331518 5.597240 6.250351 1.103653 5.407311 5.231782 10.202370 6.537644 10.885034 6.598158 8.432012 5.809368 11.037036 6.004453 6.257288 4.590085 5.066790 6.239254 5.498695 5.863106 7.050961 0.000000 7.545626 5.491594 5.846274 3.968074 7.919217 3.466151 9.218795 2.584237 9.244679 4.398211 9.933602 3.953960 7.983328 2.107039 10.036865 5.803293 6.928632 4.139920 11.295764 5.123987 7.014089 1.100459 6.922063 6.513024 11.379412 6.631205 11.949954 6.355980 9.748518 6.394385 11.907551 5.255639 7.839503 6.218160 6.367969 7.407034 6.116496 6.785772 7.640405 1.802118 0.000000 6.771542 4.428670 5.558626 2.669417 7.618606 2.925339 9.245754 3.244824 8.825773 4.179644 9.717189 4.278332 7.998015 2.164316 9.392848 5.462810 6.475549 3.089276 11.033994 5.622776 7.321897 1.103818 5.905142 5.266733 10.743745 6.548265 11.489287 6.620318 8.944189 5.793644 11.769330 6.037732 6.730410 5.326734 4.919747 6.138595 6.426635 7.140866 8.125198 1.766346 1.802115 0.000000 4.806337 6.992050 6.682102 8.930234 4.745680 8.813535 5.302098 10.627739 3.401697 8.421590 3.896528 9.644825 5.676462 10.179213 2.167837 7.352539 5.433074 8.242622 3.448151 9.928163 7.145423 11.127281 5.956591 6.458378 1.095591 7.718632 2.178292 9.025769 2.512535 6.454295 4.364209 10.947692 5.799852 6.830553 7.379992 5.820190 7.529016 7.550411 7.706036 10.865300 12.089948 11.326100 0.000000 5.631168 4.800592 5.310063 6.675777 4.590895 4.744807 4.571315 5.302640 4.922747 3.401479 4.887895 3.896771 4.369492 5.673981 5.704608 2.167029 5.023814 5.426542 5.644296 3.448569 4.603842 7.143017 6.424970 5.924173 6.342512 1.095387 6.320100 2.178857 6.098315 2.508875 5.987818 4.364733 7.341708 6.784012 6.821479 5.741107 3.961233 5.582620 4.859050 7.531331 7.705663 7.541432 7.138622 0.000000 6.314233 8.381620 7.599273 10.396556 5.290273 9.791160 4.701916 11.226947 3.897064 9.098862 3.414182 10.092172 5.613667 11.053805 3.459036 7.916514 6.433205 9.540654 2.173472 10.049031 7.073581 12.174477 7.695811 8.210303 2.179318 7.857953 1.095214 8.976038 4.361116 7.252826 2.534137 10.954265 7.775405 8.418143 9.243570 7.660643 7.619621 7.654152 7.284277 11.971079 13.019546 12.544312 2.495784 7.102564 0.000000 7.481800 6.309370 6.441090 7.596625 6.223640 5.289730 5.811910 4.703142 6.859011 3.897266 6.601588 3.414681 5.550074 5.612705 7.881791 3.458643 6.572044 6.427511 7.428147 2.173724 5.128817 7.073522 8.140200 7.667306 8.566894 2.178966 8.369498 1.095102 8.315602 4.359317 7.531881 2.534515 9.170870 8.219189 8.430281 7.731371 4.345731 6.047898 5.020544 7.623083 7.286523 7.650548 9.455255 2.496137 9.138339 0.000000 0.3007695 0.1300331 0.1054640 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= 298 298 299 300 300 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20910 NPrTT= 108522 LenC2= 17845 LenP2D= 55105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.41D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 304 304 304 304 304 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1290.64488922749 -1290.34031035864 0.304578868847 -1291.06666119726 -0.726350838618 -1291.17487385920 -0.108212661942 -1291.20850069494 -0.033626835736 -1291.22070605701 -0.012205362073 -1291.22150984970 -0.000803792691 -1291.22158839173 -0.000078542027 -1291.22160591628 -0.000017524553 -1291.22163069638 -0.000024780099 -1291.22164012421 -0.000009427825 -1291.22163449522 0.000005628985 -1291.22164147170 -0.000006976482 -1291.22164166964 -0.000000197940 -1291.22164167188 -0.000000002232 -1291.22164167198 -0.000000000106 -1291.22164167199 -0.000000000008 -1291.22164167 17 1.286045332304e+03 -8.124643447473e+03 2.990983490427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 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. 6.29759458e-02 -5.87524124e-02 1.71619303e+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 43 44 45 46 8 8 8 8 7 7 7 7 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 0.009881471 -0.006670327 0.002984290 0.001868411 -0.012164736 -0.011379321 -0.036056096 0.027601112 -0.042482630 -0.018621583 0.053739521 0.023657901 0.010564443 -0.006715231 -0.003859551 -0.003133864 -0.003530803 -0.012531801 0.005382767 -0.002910817 -0.002510827 -0.002578029 -0.001561336 -0.005767206 -0.002964128 0.002299232 -0.012796422 -0.007669071 0.011374844 -0.001114161 -0.016347979 0.010252255 -0.006939393 -0.000794239 0.015388100 0.013756647 -0.001340121 0.001862591 0.022369805 0.012497537 -0.016118708 0.010584153 -0.010516535 0.006308462 0.005146568 0.005532211 0.002930799 0.012087800 0.037770708 -0.025938120 0.024986423 0.008207699 -0.042874629 -0.027641370 0.003940681 -0.001683273 -0.010687015 -0.007415950 0.005306234 -0.007074180 -0.005288601 0.008213603 -0.018981364 -0.012289094 0.016723127 0.002022582 0.000216634 0.010206172 0.010809811 -0.002943310 -0.005004307 0.010366434 0.004998054 -0.003618460 0.009501199 0.005003031 -0.010193425 -0.001804106 0.007912132 -0.005552353 0.008989225 0.003820262 -0.011619837 -0.005124349 0.000621439 -0.000341854 0.000874418 0.000201968 -0.001012121 -0.000535516 0.002236725 -0.001281946 -0.001895863 -0.001615446 -0.000016866 -0.002842278 -0.008019389 -0.000678729 -0.000503692 0.000716688 -0.004157939 0.004679611 0.002523931 0.001283347 0.001058927 0.000791707 0.009023442 0.005710791 -0.001504201 -0.000240910 0.000972747 0.000937590 -0.003115091 0.001265166 0.002045373 -0.003063041 0.003930240 0.001332200 0.000385361 0.000856731 0.002760632 -0.003946862 -0.002032276 0.001807871 -0.001291662 -0.002258427 0.000034605 -0.000228293 0.003747945 0.002182797 -0.002528418 0.001052577 0.002859862 -0.001896045 0.001616781 0.000448210 -0.002942063 -0.002267027 0.053739521 0.011750502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1291.23776361717 -1291.23779894300 -0.000035325828 -1291.23779865403 0.000000288966 -1291.23779909677 -0.000000442737 -1291.23779912933 -0.000000032562 -1291.23779914099 -0.000000011655 -1291.23779914128 -0.000000000292 -1291.23779914128 0.000000000000 -1291.23779914136 -0.000000000080 -1291.23779914 9 1.285264023767e+03 -8.248046654252e+03 3.053260102850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 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 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159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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AuxInfo=1/0/N:21,22,27,28,25,26,19,20,15,16,23,24,13,14,11,12,9,10,17,18,7,8,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:46OOO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s7s9;s8s10;s5s7;s6s8;s9;s10;s1s3s5;s2s4s6;s11;s12;s13;s14;s1;s2s23;s15;s16;s19s25;s20s26;s15;s16;s19;s20;s23;s23;s24;s24;s21;s21;s21;s22;s22;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000233627 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H18N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.23839999999973 0 1 AuxInfo=1/0/N:21,22,27,28,25,26,19,20,15,16,23,24,13,14,11,12,9,10,17,18,7,8,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:46OOO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s7s9;s8s10;s5s7;s6s8;s9;s10;s1s3s5;s2s4s6;s11;s12;s13;s14;s1;s2s23;s15;s16;s19s25;s20s26;s15;s16;s19;s20;s23;s23;s24;s24;s21;s21;s21;s22;s22;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19053.inp" -scrdir="/scratch/" chk=000233627-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 000233627 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 2 2 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 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 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| 0.000220 0.000051 0.083944 0.025533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.463066e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2618.2847470477 316 744 316 99 99 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 46 46 46 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 0 0 0 0 360.23839999999973 AuxInfo=1/0/N:21,22,27,28,25,26,19,20,15,16,23,24,13,14,11,12,9,10,17,18,7,8,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:46OOO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s7s9;s8s10;s5s7;s6s8;s9;s10;s1s3s5;s2s4s6;s11;s12;s13;s14;s1;s2s23;s15;s16;s19s25;s20s26;s15;s16;s19;s20;s23;s23;s24;s24;s21;s21;s21;s22;s22;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.935707 0.000000 2.344750 3.086333 0.000000 4.316396 2.338497 3.693495 0.000000 2.305777 4.150594 2.359113 5.653928 0.000000 4.613718 2.302942 3.427042 2.362259 5.023820 0.000000 4.579213 6.101164 4.245465 7.650779 2.298199 6.518539 0.000000 6.618621 4.575941 4.921127 4.250012 6.447234 2.297199 7.368246 0.000000 2.804151 4.955779 3.702622 6.720372 1.430891 6.171969 2.347591 7.686848 0.000000 4.793895 2.799402 3.658161 3.701736 4.648223 1.430209 5.744981 2.347711 5.700328 0.000000 4.175227 6.061681 4.596777 7.830058 2.264527 6.958232 1.420305 8.152053 1.430819 6.261215 0.000000 6.072298 4.171216 4.579579 4.598377 5.634376 2.263754 6.360080 1.420752 6.753513 1.430930 7.110229 0.000000 3.698036 5.058594 2.954067 6.413631 1.452036 5.359721 1.329863 6.288288 2.311044 4.745745 2.206113 5.410086 0.000000 5.866212 3.693139 4.310764 2.959443 6.122987 1.448914 7.430666 1.329878 7.375361 2.308530 8.056711 2.204919 6.242598 0.000000 2.879685 5.219543 4.534332 7.070992 2.610375 6.850587 3.679434 8.610784 1.408041 6.503459 2.479076 7.699932 3.707640 8.160855 0.000000 4.413021 2.874543 3.801248 4.530554 4.028721 2.610285 4.952750 3.679838 4.819517 1.408292 5.300568 2.479273 4.172170 3.705321 5.569410 0.000000 1.401880 3.128755 1.250560 4.353952 1.404039 4.116974 3.632485 5.800529 2.558919 4.121101 3.645249 5.221443 2.526716 5.230120 3.288374 3.832257 0.000000 3.819413 1.399574 3.156833 1.251361 4.856337 1.402095 6.728848 3.629774 5.907873 2.554079 6.931551 3.641195 5.544963 2.523590 6.350567 3.283234 3.704248 0.000000 5.256208 7.203321 5.967403 9.093722 3.612328 8.238134 2.546999 9.442213 2.468841 7.477656 1.408953 8.329129 3.580164 9.378528 2.891121 6.394346 4.945318 8.182061 0.000000 6.892043 5.252118 5.454481 5.968006 6.051980 3.611916 6.278939 2.548109 7.043552 2.469222 7.133138 1.409381 5.561058 3.579694 8.077204 2.891230 5.949989 4.940887 8.240013 0.000000 4.459241 5.229679 2.866833 6.155856 2.601040 4.889772 2.502318 5.357910 3.751904 4.315736 3.659838 4.644840 1.494013 5.463129 5.115271 4.134867 3.081709 5.341197 4.985243 4.791388 0.000000 6.547876 4.454342 5.007831 2.872204 7.105117 2.597629 8.581574 2.502442 8.394196 3.749554 9.181629 3.659329 7.323916 1.494427 9.103584 5.112861 6.036758 3.078843 10.534397 4.985719 6.504117 0.000000 1.487726 2.479132 2.761041 3.275213 3.669252 4.282466 5.964797 6.450754 4.289838 4.877175 5.653501 6.169076 4.953005 5.460052 4.239240 4.822674 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6.664915 2.196943 7.503469 5.074872 6.641790 0.000000 7.900054 6.258942 6.311071 6.747371 6.979193 4.434977 7.035297 2.844981 7.999679 3.459541 7.996605 2.174310 6.358410 4.087350 9.087881 3.984933 6.896258 5.815017 9.088603 1.093810 5.435086 5.343827 8.201049 7.725926 10.047113 3.466462 10.051994 2.196954 9.327713 5.075273 9.311566 0.000000 2.067225 3.434944 3.705992 4.064220 4.342387 5.335266 6.613807 7.521205 4.712082 5.959077 6.126792 7.264242 5.707846 6.485875 4.368269 5.845376 3.260525 4.117026 7.075375 8.309217 6.309539 6.770856 1.102262 2.173003 5.612815 7.094826 6.839631 8.218103 3.428277 5.044421 8.128148 9.299761 0.000000 2.128509 2.753522 2.353710 2.791873 3.908632 4.001840 6.156640 6.014680 4.798549 4.791233 6.068769 5.935988 5.007161 4.967921 4.983863 5.017843 2.532542 2.903919 7.264225 7.071176 5.202131 5.193288 1.102529 2.188576 6.375789 6.307252 7.378629 7.214140 4.321173 4.501074 8.219411 7.976645 1.810746 0.000000 3.427922 2.131421 4.263465 2.449419 5.433974 3.957967 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4.740684 4.284303 5.057668 2.164582 5.462190 5.474182 4.803972 3.082711 5.338298 5.626152 5.410381 1.103172 6.287141 5.272727 6.040047 6.556637 5.148776 6.625501 5.439499 5.805459 5.020800 6.037751 5.995733 6.105380 4.859157 6.844653 6.595617 1.769252 0.000000 5.496413 6.231565 3.962195 7.163990 3.468982 5.727436 2.583345 5.858215 4.399365 5.005682 3.953165 5.099848 2.105993 6.170187 5.804293 4.781068 4.142537 6.321569 5.121689 4.965946 1.100400 7.248306 6.515995 7.062876 6.630987 4.608544 6.354461 4.705643 6.393613 5.159440 5.251913 5.452912 7.385575 6.300105 7.970778 7.428272 1.798997 1.803318 0.000000 6.147865 4.467946 4.534633 2.627174 6.790745 2.940130 8.369622 3.223900 8.114167 4.180408 8.953490 4.262224 7.064673 2.160254 8.812438 5.464957 5.639868 3.092805 10.331518 5.597241 6.250351 1.103653 5.407312 5.231782 10.202370 6.537644 10.885034 6.598158 8.432012 5.809369 11.037037 6.004452 6.257288 4.590085 5.066790 6.239255 5.498694 5.863106 7.050960 0.000000 7.545626 5.491595 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2.512536 6.454295 4.364209 10.947692 5.799852 6.830553 7.379992 5.820190 7.529016 7.550411 7.706035 10.865300 12.089948 11.326099 0.000000 5.631168 4.800592 5.310063 6.675777 4.590895 4.744807 4.571315 5.302640 4.922747 3.401478 4.887894 3.896771 4.369491 5.673981 5.704608 2.167029 5.023814 5.426542 5.644296 3.448568 4.603842 7.143016 6.424970 5.924173 6.342512 1.095387 6.320100 2.178857 6.098315 2.508874 5.987818 4.364733 7.341708 6.784011 6.821479 5.741106 3.961234 5.582620 4.859049 7.531331 7.705663 7.541431 7.138622 0.000000 6.314233 8.381620 7.599274 10.396555 5.290273 9.791159 4.701916 11.226946 3.897064 9.098862 3.414182 10.092172 5.613667 11.053805 3.459036 7.916514 6.433204 9.540653 2.173472 10.049030 7.073580 12.174477 7.695811 8.210303 2.179318 7.857953 1.095214 8.976038 4.361116 7.252826 2.534136 10.954265 7.775405 8.418143 9.243570 7.660642 7.619622 7.654152 7.284276 11.971079 13.019546 12.544311 2.495784 7.102563 0.000000 7.481800 6.309370 6.441091 7.596625 6.223640 5.289730 5.811910 4.703142 6.859011 3.897266 6.601588 3.414682 5.550073 5.612705 7.881791 3.458643 6.572045 6.427511 7.428148 2.173723 5.128817 7.073523 8.140200 7.667306 8.566894 2.178966 8.369498 1.095102 8.315602 4.359316 7.531881 2.534515 9.170869 8.219189 8.430281 7.731371 4.345732 6.047898 5.020544 7.623083 7.286523 7.650547 9.455255 2.496137 9.138339 0.000000 C20H18N4O4 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 0 0 0 0 360.23839999999973 AuxInfo=1/0/N:21,22,27,28,25,26,19,20,15,16,23,24,13,14,11,12,9,10,17,18,7,8,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:46OOO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s7s9;s8s10;s5s7;s6s8;s9;s10;s1s3s5;s2s4s6;s11;s12;s13;s14;s1;s2s23;s15;s16;s19s25;s20s26;s15;s16;s19;s20;s23;s23;s24;s24;s21;s21;s21;s22;s22;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3007695 0.1300331 0.1054640 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= 20910 NPrTT= 108522 LenC2= 17845 LenP2D= 55105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.41D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 304 304 304 304 304 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1290.66293879816 -1290.25218348806 0.410755310107 -1291.05322927705 -0.801045788997 -1291.16639651438 -0.113167237330 -1291.21724435848 -0.050847844097 -1291.23630264658 -0.019058288099 -1291.23762268058 -0.001320034002 -1291.23774922270 -0.000126542117 -1291.23777594956 -0.000026726861 -1291.23777550497 0.000000444584 -1291.23778299501 -0.000007490036 -1291.23777753734 0.000005457669 -1291.23778638441 -0.000008847066 -1291.23778663955 -0.000000255138 -1291.23778664955 -0.000000010006 -1291.23778665029 -0.000000000737 -1291.23778665043 -0.000000000143 -1291.23778665042 0.000000000009 -1291.23778665 18 1.285264089523e+03 -8.248046765520e+03 3.053260142299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 939524096 MDV= 939318387 LenX= 939318387 LenY= 939218090 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523316 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= 740000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 6.40D+02 8.56D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 2.15D+02 1.95D+00. 138 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 1.11D+00 6.69D-02. 138 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 6.96D-04 1.97D-03. 114 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 1.26D-07 2.49D-05. 21 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 2.10D-11 4.23D-07. 3 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 4.86D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 690 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.473 18.255 288.465 -68.880 8.128 167.047 565.603 52.818 605.923 -184.900 21.153 314.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9683.600S 2017-12-19T11:49:11.000+01:00 -18.83434 -18.83266 -18.78182 -18.78062 -14.08541 -14.08341 -14.00138 -14.00060 -10.08166 -10.07998 -9.98934 -9.98781 -9.98773 -9.98691 -9.95878 -9.95691 -9.93943 -9.93788 -9.91936 -9.91681 -9.91514 -9.91368 -9.91321 -9.91246 -9.91212 -9.91103 -9.90155 -9.89849 -1.04789 -1.04030 -0.96639 -0.95969 -0.94561 -0.94469 -0.83834 -0.83614 -0.78087 -0.77924 -0.73742 -0.70538 -0.70509 -0.68914 -0.68606 -0.66336 -0.65002 -0.64320 -0.61842 -0.59343 -0.56543 -0.55261 -0.55183 -0.55089 -0.52526 -0.51150 -0.50711 -0.50059 -0.47156 -0.46511 -0.46219 -0.44829 -0.44163 -0.43241 -0.42473 -0.42340 -0.42243 -0.42001 -0.41567 -0.40417 -0.39726 -0.39547 -0.39183 -0.38756 -0.37922 -0.36987 -0.36936 -0.36328 -0.35838 -0.35805 -0.35559 -0.34242 -0.33717 -0.32863 -0.32686 -0.31631 -0.31542 -0.30624 -0.30547 -0.29535 -0.28189 -0.28014 -0.27341 -0.26099 -0.25926 -0.22956 -0.22879 -0.22189 -0.22003 -0.21414 -0.21262 -0.08214 -0.07611 -0.05317 -0.05141 -0.01724 -0.01491 0.00387 0.00920 0.01447 0.04011 0.06740 0.07373 0.07911 0.08207 0.10243 0.10448 0.10591 0.10712 0.11024 0.11613 0.11920 0.12106 0.12646 0.12866 0.13529 0.13837 0.14171 0.14398 0.14585 0.15150 0.15850 0.16096 0.16341 0.16489 0.16593 0.17387 0.18030 0.18503 0.18575 0.19305 0.19840 0.21311 0.21997 0.22028 0.22707 0.23098 0.23638 0.23671 0.24279 0.24714 0.25263 0.25615 0.25879 0.26228 0.27113 0.27946 0.28222 0.28725 0.28961 0.29265 0.29446 0.30374 0.30829 0.31055 0.31690 0.32483 0.32699 0.33101 0.33705 0.34039 0.34508 0.35147 0.35439 0.35868 0.36173 0.36712 0.37188 0.37651 0.37912 0.38288 0.38518 0.39054 0.39138 0.39631 0.39857 0.40286 0.40947 0.41580 0.42378 0.42727 0.42951 0.43091 0.44165 0.44377 0.45028 0.45695 0.46797 0.47322 0.47417 0.48744 0.49323 0.50237 0.50775 0.51670 0.52454 0.52706 0.54707 0.54999 0.57706 0.58505 0.59297 0.60247 0.60703 0.60839 0.61154 0.62151 0.63177 0.63461 0.64094 0.64340 0.65846 0.67203 0.68325 0.69182 0.69968 0.70963 0.71834 0.72998 0.73583 0.74736 0.77078 0.77811 0.81722 0.83433 0.84503 0.86310 0.87059 0.87766 0.88254 0.88985 0.89669 0.91100 0.92197 0.92487 0.92956 0.93160 0.94246 0.94929 0.95768 0.96686 0.97789 0.99559 1.01336 1.02868 1.03618 1.06157 1.06458 1.07374 1.08315 1.09803 1.10496 1.12309 1.12609 1.14158 1.14579 1.14901 1.15369 1.16081 1.16960 1.19138 1.20147 1.22707 1.23970 1.26875 1.29013 1.30645 1.31862 1.34331 1.35615 1.43895 1.44783 1.46048 1.48571 1.48978 1.52049 1.66662 1.69370 1.76269 1.79141 22.29631 22.30465 22.36668 22.37265 22.44487 22.44909 22.45765 22.54312 22.54796 22.55930 22.57299 22.58027 22.62683 22.63600 22.64940 22.65639 22.67161 22.67780 22.76811 22.77558 31.48476 31.49586 31.55410 31.55796 41.48782 41.50827 41.53066 41.55865 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 43 44 45 46 O O O O N N N N 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 -0.291877 -0.293751 -0.245789 -0.239804 -0.306062 -0.299183 -0.069073 -0.068230 0.277322 0.290920 -0.008706 -0.016571 0.229884 0.221070 -0.311535 -0.297638 0.285807 0.273255 -0.332232 -0.332168 -0.743400 -0.741595 -0.310068 -0.277408 -0.220272 -0.229274 -0.225798 -0.227434 0.272124 0.274159 0.254271 0.254448 0.238298 0.281712 0.245323 0.246635 0.266545 0.250478 0.251539 0.256783 0.252955 0.247139 0.225042 0.230467 0.230088 0.231602 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 25 26 27 28 O O O O N N N N C C C C C C C C C C C C C C C C C C C C -0.291877 -0.293751 -0.245789 -0.239804 -0.306062 -0.299183 -0.069073 -0.068230 0.277322 0.290920 -0.008706 -0.016571 0.229884 0.221070 -0.039410 -0.023479 0.285807 0.273255 -0.077960 -0.077720 0.025162 0.015283 0.209942 0.214550 0.004770 0.001193 0.004290 0.004168 0.00000 7.50085434e-01 -1.52920603e+00 -9.12217399e-01 3.07472955e+02 1.82550651e+01 2.88465479e+02 -6.88798308e+01 8.12797781e+00 1.67046793e+02 -5.1462 -1.9441 -0.0006 -0.0005 0.0003 6.1659 9.5839 17.1272 27.7168 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3308 16.9632 27.5370 42.9315 50.0558 67.5018 95.5954 100.8909 108.2649 136.2813 139.8386 159.2738 169.2857 180.8812 199.2696 244.3362 269.6018 277.6349 284.6327 290.9600 301.7364 320.3185 322.7902 331.9702 355.2339 388.3442 394.3233 395.3874 436.2776 437.4153 486.2275 486.4754 511.1619 559.2973 562.9730 577.5557 578.4246 627.8863 628.3756 641.0761 642.5107 667.4726 667.7085 702.6511 703.6885 739.3464 741.8369 759.7329 760.4721 773.5153 774.3971 825.2391 834.8149 855.0470 855.4037 874.9567 877.3080 929.9277 931.4381 951.0642 954.8168 965.8135 980.1518 984.6459 986.5781 1011.0540 1013.1515 1015.3446 1019.3379 1027.1946 1046.6958 1047.9639 1061.1867 1098.7943 1103.8200 1112.0330 1156.0591 1161.4060 1166.8968 1171.7955 1226.7129 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