Gaussian 09 GINC-KIMIK2021 CBGUSER 000259599 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.19159999999977 0 1 AuxInfo=1/0/N:24,22,23,12,20,21,10,13,16,18,11,15,17,14,19,8,9,6,7,5,3,4,1,2/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1,24.1/rA:45OO1O1O1NN2NNNCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s10;s10;s6s12;s1s2s11;s3s5;s7s15;s4s7;s17;s6s8s9;s18;s18;s20;s21;s22s23;s10;s10;s11;s12;s12;s5;s13;s13;s16;s16;s7;s1;s20;s21;s22;s23;s24;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4305.inp" -scrdir="/scratch/" chk=000259599.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 000259599 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 15 16 16 17 18 18 20 20 21 21 22 22 23 23 24 14 36 14 15 17 11 15 30 13 19 16 17 35 19 42 43 19 44 45 11 12 25 26 14 27 13 28 29 31 32 16 33 34 18 20 21 22 37 23 38 24 39 24 40 41 1.3754 0.9961 1.2049 1.22 1.2194 1.4743 1.3941 1.0191 1.4724 1.303 1.472 1.4058 1.0214 1.4259 1.0106 1.0084 1.4443 1.015 1.0212 1.5409 1.5307 1.1107 1.1107 1.5312 1.1369 1.5399 1.1087 1.1106 1.1128 1.1145 1.5302 1.122 1.1168 1.4959 1.4014 1.4013 1.3977 1.0915 1.3975 1.0911 1.3988 1.0892 1.3993 1.0892 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 11 11 15 13 16 16 17 19 19 42 19 19 44 11 11 11 12 12 25 5 5 5 10 10 14 10 10 10 13 13 28 6 6 6 12 12 31 1 1 2 3 3 5 7 7 7 15 15 33 4 4 7 17 17 20 6 6 8 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 1 5 5 5 6 7 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119.8751 120.0781 120.107 119.8547 120.0383 120.1697 119.9273 119.9026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 15 15 15 30 30 30 11 11 30 30 19 19 19 13 13 17 17 17 35 35 35 16 16 35 35 42 42 43 43 44 44 45 45 12 12 12 25 25 25 26 26 26 11 11 11 25 25 25 26 26 26 5 5 10 10 27 27 10 10 10 28 28 28 29 29 29 3 3 3 5 5 5 4 4 7 7 17 17 21 21 17 17 20 20 18 18 37 37 18 18 38 38 20 20 39 39 21 21 40 40 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 14 14 11 11 11 11 11 11 15 15 15 15 13 13 13 19 19 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 2 11 10 14 27 10 14 27 3 16 3 16 12 31 32 8 9 15 33 34 15 33 34 4 18 4 18 6 9 6 9 6 8 6 8 5 14 27 5 14 27 5 14 27 13 28 29 13 28 29 13 28 29 1 2 1 2 1 2 6 31 32 6 31 32 6 31 32 7 33 34 7 33 34 20 21 20 21 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 41 -0.2741 -179.3057 110.0364 -127.4521 -10.5431 -66.2361 56.2754 173.1844 1.3878 179.6173 177.3961 -4.3744 176.4654 -63.2681 56.0468 2.4445 -170.6948 -108.4042 15.0624 131.5713 48.8434 172.3101 -71.181 -12.7958 171.0725 -168.6359 15.2325 -179.8148 -6.376 40.6794 -145.8817 -113.5474 72.3832 11.1967 -162.8727 57.1222 -65.6795 177.6158 -65.3014 171.897 55.1922 -179.5185 57.6799 -59.0249 169.3481 -69.1391 47.2854 -69.0222 52.4906 168.9151 47.0 168.5127 -75.0628 -33.8917 147.1714 90.6095 -88.3274 -151.691 29.3721 178.5884 57.3647 -60.2976 56.212 -65.0117 177.326 -58.4164 -179.6401 62.6976 -20.8791 -142.7654 99.1621 160.9278 39.0416 -79.0309 -51.2152 126.9406 124.7335 -57.1108 178.968 -0.5535 0.8063 -178.7152 -178.6756 0.6127 -0.5535 178.7348 -0.4705 179.8166 179.0479 -0.665 -0.0347 179.8699 -179.3268 0.5779 -0.1123 -179.8978 179.6 -0.1856 0.3669 -179.8475 -179.5376 0.248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 13024 LenP2D= 39532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.96D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00117 0.00157 0.00246 0.00281 0.00307 0.00344 0.00516 0.00557 0.00781 0.01139 0.01253 0.01283 0.01328 0.01538 0.01695 0.01760 0.02015 0.02034 0.02081 0.02095 0.02104 0.02107 0.02108 0.02113 0.02114 0.02211 0.02883 0.03412 0.03500 0.03807 0.03934 0.03994 0.04569 0.04626 0.04768 0.04784 0.05110 0.05324 0.05505 0.05979 0.06560 0.06682 0.08307 0.08572 0.09301 0.10814 0.12151 0.12318 0.12809 0.13307 0.15232 0.15751 0.15909 0.15953 0.15995 0.16000 0.16005 0.16010 0.16046 0.16070 0.16153 0.16245 0.18293 0.18458 0.21312 0.21910 0.21986 0.22003 0.22068 0.22274 0.22683 0.23426 0.23516 0.24196 0.24718 0.24970 0.25076 0.25357 0.25639 0.25888 0.26599 0.26891 0.27212 0.28517 0.29522 0.30072 0.30453 0.31333 0.31886 0.32019 0.32223 0.32501 0.32530 0.32552 0.32666 0.32774 0.33242 0.34630 0.34717 0.34844 0.34891 0.34904 0.35077 0.35357 0.35966 0.37013 0.38542 0.41529 0.41694 0.41773 0.44076 0.44321 0.44473 0.44929 0.45109 0.45621 0.45847 0.45896 0.45958 0.46137 0.47056 0.48213 0.48590 0.50717 0.65648 0.84874 0.95072 1.01199 RFO step: Lambda=-3.91548303D-09. 1 2 3 0.00138725 0.00000156 0.00000000 0.00000076 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 2.65681 1.87945 2.35473 2.40868 2.41308 2.78053 2.59217 1.93307 2.78864 2.48163 2.75218 2.60373 1.93838 2.65541 1.92302 1.91938 2.65444 1.92623 1.92566 2.95286 2.91169 2.09024 2.09237 2.88032 2.09244 2.91376 2.09060 2.09289 2.10876 2.11459 2.90518 2.09480 2.09537 2.85185 2.68039 2.68388 2.66429 2.06925 2.66852 2.07184 2.67385 2.07035 2.67279 2.07034 2.07075 1.91842 2.11639 2.05300 2.11294 2.08268 2.11049 2.00109 2.17146 2.10110 2.08405 2.06051 2.08158 1.99812 2.05022 1.99038 1.85930 1.87379 1.93042 1.92967 1.87518 1.97516 1.94408 1.88444 1.91343 1.86696 1.87524 1.96293 1.93079 1.93737 1.88157 1.88419 1.86309 1.90117 1.93976 1.96776 1.89088 1.90114 1.86125 2.13585 1.96220 2.18463 2.14532 2.12252 2.01534 1.88366 1.93281 1.93424 1.93155 1.92974 1.85248 2.10736 2.12652 2.04930 2.04009 2.16462 2.07846 2.21778 2.08736 1.97791 2.10487 2.05387 2.12445 2.09976 2.11808 2.06530 2.09549 2.09261 2.09509 2.09823 2.08992 2.09503 2.08955 2.09833 2.09530 0.00745 -3.10145 1.38096 -2.73696 -0.68200 -1.80474 0.36053 2.41549 -0.01221 3.12391 -3.10819 0.02794 2.86516 -1.33602 0.75266 0.12687 -2.99588 -3.13836 -1.02163 1.02947 0.02115 2.13787 -2.09421 -0.01079 3.13307 3.11106 -0.02825 -2.71722 0.40653 0.12797 -3.03146 -2.51841 0.63955 0.04268 -3.08255 1.07886 -1.10306 -3.13123 -1.05566 3.04560 1.01743 -3.06026 1.04100 -0.98716 -3.09251 -0.98742 1.07755 -0.99749 1.10760 -3.11061 1.07739 -3.10070 -1.03573 -0.19099 2.98438 2.00877 -1.09904 -2.25150 0.92387 3.10982 0.99762 -1.02058 0.97664 -1.13556 3.12942 -1.03005 3.14093 1.12273 -0.01587 -2.13338 2.10229 3.13112 1.01361 -1.03391 -0.07554 3.06015 3.06375 -0.08374 3.14079 0.00165 0.00479 -3.13435 -3.13971 -0.00877 -0.00414 3.12681 -0.00181 3.14026 3.13724 -0.00388 0.00051 3.13980 -3.13075 0.00854 -0.00188 -3.14123 3.13924 -0.00012 0.00252 -3.14131 -3.13676 0.00260 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00013 -0.00013 -0.00014 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00022 -0.00023 -0.00024 -0.00021 -0.00022 -0.00023 -0.00022 -0.00023 -0.00024 0.00003 0.00005 0.00001 0.00004 0.00002 0.00004 -0.00006 -0.00010 -0.00010 -0.00005 -0.00008 -0.00008 -0.00004 -0.00007 -0.00007 0.00014 0.00016 0.00015 0.00008 0.00010 0.00009 0.00093 0.00103 0.00097 0.00108 0.00004 0.00000 -0.00006 -0.00010 -0.00004 0.00006 0.00006 0.00016 0.00002 0.00001 0.00006 0.00006 -0.00003 0.00003 -0.00013 -0.00007 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00007 -0.00004 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00001 -0.00013 -0.00002 0.00001 0.00000 0.00011 -0.00001 0.00002 0.00011 0.00003 0.00005 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00004 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00017 -0.00014 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00009 0.00000 0.00009 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00009 0.00010 0.00006 0.00006 0.00008 0.00004 -0.00007 -0.00002 -0.00004 0.00001 0.00235 0.00242 0.00241 -0.00023 -0.00019 -0.00013 -0.00013 -0.00010 0.00004 0.00003 0.00007 0.00014 0.00010 -0.00004 -0.00008 -0.00064 -0.00067 -0.00017 -0.00021 -0.00048 -0.00045 -0.00015 -0.00011 0.00006 0.00007 0.00009 0.00004 0.00005 0.00007 0.00005 0.00007 0.00008 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00018 -0.00001 0.00000 0.00016 -0.00002 -0.00001 0.00018 0.00000 0.00001 -0.00017 -0.00019 -0.00018 -0.00022 -0.00024 -0.00023 0.00082 0.00088 0.00086 0.00093 0.00000 -0.00003 -0.00007 -0.00010 0.00000 0.00012 0.00007 0.00019 0.00002 0.00002 0.00005 0.00005 -0.00002 0.00002 -0.00013 -0.00009 0.00003 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00007 -0.00005 2.65682 1.87945 2.35475 2.40869 2.41305 2.78054 2.59216 1.93307 2.78865 2.48164 2.75217 2.60372 1.93838 2.65540 1.92301 1.91938 2.65440 1.92621 1.92565 2.95286 2.91167 2.09024 2.09238 2.88031 2.09244 2.91373 2.09060 2.09288 2.10881 2.11458 2.90518 2.09480 2.09538 2.85189 2.68039 2.68387 2.66430 2.06925 2.66852 2.07184 2.67385 2.07035 2.67280 2.07034 2.07075 1.91841 2.11642 2.05296 2.11293 2.08255 2.11047 2.00110 2.17146 2.10121 2.08404 2.06053 2.08169 1.99814 2.05027 1.99038 1.85927 1.87378 1.93045 1.92967 1.87518 1.97514 1.94406 1.88446 1.91346 1.86697 1.87520 1.96295 1.93078 1.93738 1.88159 1.88417 1.86307 1.90113 1.93993 1.96762 1.89087 1.90118 1.86122 2.13583 1.96221 2.18463 2.14534 2.12252 2.01531 1.88364 1.93285 1.93426 1.93155 1.92972 1.85248 2.10737 2.12653 2.04928 2.04008 2.16462 2.07847 2.21769 2.08736 1.97800 2.10487 2.05388 2.12443 2.09975 2.11810 2.06529 2.09549 2.09261 2.09509 2.09824 2.08991 2.09504 2.08955 2.09833 2.09531 0.00744 -3.10145 1.38104 -2.73686 -0.68194 -1.80468 0.36060 2.41552 -0.01228 3.12389 -3.10823 0.02794 2.86751 -1.33359 0.75507 0.12665 -2.99607 -3.13848 -1.02176 1.02937 0.02119 2.13791 -2.09414 -0.01065 3.13317 3.11103 -0.02834 -2.71786 0.40586 0.12780 -3.03167 -2.51889 0.63910 0.04253 -3.08266 1.07892 -1.10299 -3.13114 -1.05562 3.04565 1.01750 -3.06021 1.04107 -0.98708 -3.09252 -0.98740 1.07756 -0.99751 1.10761 -3.11062 1.07738 -3.10068 -1.03573 -0.19098 2.98440 2.00877 -1.09904 -2.25148 0.92389 3.11000 0.99761 -1.02058 0.97680 -1.13559 3.12941 -1.02988 3.14092 1.12273 -0.01604 -2.13357 2.10211 3.13090 1.01337 -1.03414 -0.07473 3.06104 3.06461 -0.08281 3.14079 0.00162 0.00472 -3.13445 -3.13971 -0.00865 -0.00407 3.12699 -0.00179 3.14028 3.13729 -0.00383 0.00049 3.13982 -3.13089 0.00845 -0.00185 -3.14123 3.13927 -0.00011 0.00249 -3.14131 -3.13683 0.00255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.008872 0.001387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.280391e-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 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 15 16 16 17 18 18 20 20 21 21 22 22 23 23 24 14 36 14 15 17 11 15 30 13 19 16 17 35 19 42 43 19 44 45 11 12 25 26 14 27 13 28 29 31 32 16 33 34 18 20 21 22 37 23 38 24 39 24 40 41 1.4059 0.9946 1.2461 1.2746 1.2769 1.4714 1.3717 1.0229 1.4757 1.3132 1.4564 1.3778 1.0257 1.4052 1.0176 1.0157 1.4047 1.0193 1.019 1.5626 1.5408 1.1061 1.1072 1.5242 1.1073 1.5419 1.1063 1.1075 1.1159 1.119 1.5374 1.1085 1.1088 1.5091 1.4184 1.4202 1.4099 1.095 1.4121 1.0964 1.4149 1.0956 1.4144 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 11 11 15 13 16 16 17 19 19 42 19 19 44 11 11 11 12 12 25 5 5 5 10 10 14 10 10 10 13 13 28 6 6 6 12 12 31 1 1 2 3 3 5 7 7 7 15 15 33 4 4 7 17 17 20 6 6 8 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 36 15 30 30 19 17 35 35 42 43 43 44 45 45 12 25 26 25 26 26 10 14 27 14 27 27 13 28 29 28 29 29 12 31 32 31 32 32 2 11 11 5 16 16 15 33 34 33 34 34 7 18 18 20 21 21 8 9 9 22 37 37 23 38 38 24 39 39 24 40 40 23 41 41 109.9176 121.2601 117.628 121.0626 119.3287 120.9219 114.6542 124.4152 120.3844 119.4073 118.0587 119.2657 114.4836 117.4687 114.0401 106.53 107.36 110.6048 110.5619 107.4398 113.1683 111.3876 107.9703 109.6312 106.9687 107.4433 112.4678 110.6261 111.0034 107.806 107.956 106.747 108.9289 111.14 112.7444 108.3392 108.9273 106.6419 122.375 112.4255 125.1702 122.9176 121.6113 115.4703 107.9259 110.7419 110.8238 110.6698 110.5658 106.1394 120.7428 121.8409 117.4162 116.8885 124.0234 119.0872 127.0696 119.597 113.3257 120.5999 117.6782 121.7217 120.3073 121.3571 118.3328 120.0626 119.8975 120.0399 120.2199 119.7436 120.0364 119.7224 120.2255 120.052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 15 15 15 30 30 30 11 11 30 30 19 19 19 13 13 17 17 17 35 35 35 16 16 35 35 42 42 43 43 44 44 45 45 12 12 12 25 25 25 26 26 26 11 11 11 25 25 25 26 26 26 5 5 10 10 27 27 10 10 10 28 28 28 29 29 29 3 3 3 5 5 5 4 4 7 7 17 17 21 21 17 17 20 20 18 18 37 37 18 18 38 38 20 20 39 39 21 21 40 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 14 14 11 11 11 11 11 11 15 15 15 15 13 13 13 19 19 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 2 11 10 14 27 10 14 27 3 16 3 16 12 31 32 8 9 15 33 34 15 33 34 4 18 4 18 6 9 6 9 6 8 6 8 5 14 27 5 14 27 5 14 27 13 28 29 13 28 29 13 28 29 1 2 1 2 1 2 6 31 32 6 31 32 6 31 32 7 33 34 7 33 34 20 21 20 21 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 0.4266 -177.7002 79.1231 -156.8165 -39.0757 -103.4038 20.6566 138.3973 -0.6996 178.9869 -178.0859 1.6006 164.1616 -76.5481 43.1245 7.2694 -171.6511 -179.8146 -58.5353 58.9842 1.2116 122.491 -119.9895 -0.6185 179.5118 178.2509 -1.6188 -155.6855 23.2924 7.3323 -173.6899 -144.2942 36.6438 2.4452 -176.6168 61.8143 -63.2008 -179.406 -60.485 174.4999 58.2947 -175.34 59.6449 -56.5603 -177.1878 -56.5747 61.7393 -57.1521 63.4609 -178.225 61.7298 -177.6572 -59.3432 -10.9428 170.9926 115.0941 -62.9705 -129.0013 52.9341 178.1798 57.1594 -58.4749 55.9573 -65.0631 179.3026 -59.0178 179.9618 64.3275 -0.9092 -122.2334 120.4523 179.3998 58.0756 -59.2387 -4.3284 175.3339 175.5398 -4.7979 179.9542 0.0944 0.2745 -179.5853 -179.8923 -0.5025 -0.2369 179.1528 -0.1035 179.9238 179.7505 -0.2222 0.0291 179.8971 -179.3788 0.4891 -0.1077 -179.9793 179.8651 -0.0066 0.1446 -179.9835 -179.723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.19159999999977 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7.937716 8.349215 3.260621 2.478171 3.982825 5.152727 3.735113 0.000000 4.704698 6.079460 2.458113 2.783164 2.461470 6.822476 1.456389 8.818587 8.948830 4.619848 3.849551 5.018372 6.146543 4.888466 1.537355 0.000000 7.139818 8.487848 4.042618 1.276947 4.894773 8.725391 1.377837 10.540381 10.700262 6.823344 6.202095 7.221952 8.119818 7.324691 3.735167 2.466138 0.000000 8.507625 9.672666 4.838174 2.437499 6.144666 9.786683 2.467954 11.404369 11.735238 7.853439 7.334813 8.356384 9.118612 8.561182 4.866903 3.829051 1.509136 0.000000 6.878111 6.845049 7.597115 10.074759 6.658928 1.313223 8.907268 1.405184 1.404669 4.945021 6.264640 3.675688 2.408452 6.558079 7.311024 8.060838 9.859791 10.848838 0.000000 9.616701 10.932928 6.226409 2.831416 7.371418 10.915716 3.733357 12.567649 12.761428 9.183498 8.632024 9.594774 10.352155 9.792015 6.154095 4.959891 2.495101 1.418404 11.961107 0.000000 8.911367 9.759307 4.650129 3.738061 6.406553 9.903190 2.940311 11.291627 11.901044 7.778664 7.393223 8.449810 9.089456 8.740032 5.045365 4.394940 2.587108 1.420246 10.903562 2.446960 0.000000 10.916112 12.113480 7.223491 4.240885 8.596906 12.019812 4.920982 13.526725 13.839158 10.272891 9.785878 10.748252 11.417029 11.007127 7.321613 6.243818 3.807323 2.456740 13.010993 1.409881 2.826669 0.000000 10.301726 11.067339 5.919892 4.893344 7.786726 11.109389 4.350680 12.351005 13.050961 9.040170 8.714053 9.741026 10.286905 10.084246 6.418950 5.806171 3.868405 2.456692 12.046896 2.822477 1.412118 2.446832 0.000000 11.228709 12.178292 7.096922 5.098735 8.782309 12.112481 5.172489 13.430351 13.977835 10.212966 9.826102 10.818042 11.391508 11.142384 7.438508 6.603012 4.347868 2.840717 13.054642 2.447141 2.450528 1.414941 1.414382 0.000000 4.367728 4.062645 2.753516 6.945190 2.752058 4.148548 4.992174 5.448191 6.461493 1.106107 2.156073 2.190223 2.801565 3.453267 2.989652 4.345597 6.300207 7.182561 5.177738 8.542835 6.973270 9.548752 8.175657 9.390246 0.000000 3.936051 2.808645 4.089657 8.357333 3.450570 4.190060 6.471152 5.329958 6.377445 1.107236 2.167973 2.190527 2.837387 2.725538 4.187738 5.623297 7.806204 8.776655 5.120394 10.135317 8.598749 11.181152 9.811002 11.039173 1.784251 0.000000 3.202598 2.735160 2.568012 6.854717 2.096750 5.947653 4.930869 7.507175 8.266756 2.162785 1.107272 3.521273 4.723684 2.135660 2.634676 4.109133 6.277840 7.268284 7.093726 8.606741 7.171646 9.676747 8.427215 9.600957 2.430556 2.432300 0.000000 3.588095 4.318725 4.168001 6.634976 2.782379 2.641244 5.382615 4.841910 4.875049 2.190636 2.840868 1.106297 2.155128 3.449281 3.547048 4.303418 6.440869 7.633584 3.943465 8.801798 7.863974 9.995962 9.182080 10.170002 2.562687 3.109872 3.837110 0.000000 3.121417 3.215707 5.163431 8.128793 3.515851 2.668999 6.797464 4.655279 4.727051 2.196335 2.887099 1.107507 2.157987 2.779649 4.629079 5.620787 7.941444 9.164176 3.823607 10.370968 9.343204 11.577722 10.668195 11.716337 3.113818 2.542420 3.865637 1.776670 0.000000 2.154460 3.831682 3.241334 5.114667 1.022935 5.421309 4.017390 7.624601 7.567639 3.169391 2.146474 3.336063 4.802759 2.585820 2.091891 2.611460 5.059097 6.439236 6.733286 7.550473 6.900935 8.852754 8.307061 9.189853 3.563686 4.084430 2.930938 2.826030 3.513076 0.000000 5.708911 5.557152 4.957876 8.133897 4.611105 2.147246 6.558845 3.066565 4.192716 2.770030 4.220124 2.169202 1.115906 5.073940 4.955672 5.911967 7.654093 8.517026 2.863040 9.757905 8.381172 10.740526 9.507985 10.631630 2.546867 3.152602 4.832419 2.503865 3.075158 5.045633 0.000000 5.437750 4.758721 5.841464 9.411642 5.105321 2.169477 7.783279 2.740533 4.000625 2.791094 4.268065 2.179198 1.118995 4.656093 5.800115 6.949759 8.974279 9.933546 2.676096 11.214888 9.804542 12.247743 10.972033 12.141066 3.120378 2.607489 4.873159 3.080792 2.511965 5.475775 1.792379 0.000000 4.786533 6.353442 3.193439 2.779183 2.755719 6.263045 2.119770 8.338205 8.252278 4.711088 4.168442 4.762963 5.801202 5.124852 2.189836 1.108522 2.780454 4.192026 7.479721 5.189461 4.890718 6.512269 6.277724 6.979661 4.486807 5.790335 4.669466 3.870522 5.355492 2.649695 5.588759 6.721283 0.000000 4.530383 6.116567 3.183110 2.778521 2.762312 7.505977 2.121019 9.617130 9.610925 5.205784 4.163345 5.606304 6.876251 4.929510 2.188740 1.108824 2.784821 4.200157 8.783229 5.164227 4.935483 6.493663 6.314406 6.987961 5.108216 6.158577 4.397156 4.912181 6.036834 2.646192 6.773100 7.647320 1.772473 0.000000 6.312416 7.143354 2.143222 3.254370 3.784716 7.777263 1.025745 9.383193 9.942256 5.292250 4.775344 6.026706 6.879181 6.105810 2.416522 2.102270 2.132640 2.698131 8.896869 4.096592 2.636120 5.085554 4.004158 5.052211 4.626512 6.149503 4.626107 5.500567 6.845687 4.356592 6.350570 7.567581 2.857644 2.846116 0.000000 0.994561 2.414821 5.779924 7.989632 3.603435 6.101655 7.027026 8.175320 7.910827 4.244929 3.302031 4.230613 5.653491 1.979515 4.926272 5.642397 8.051186 9.437286 7.262229 10.512936 9.871818 11.826235 11.261796 12.170555 5.207663 4.525201 3.986042 4.328847 3.552032 3.105369 6.394665 5.903592 5.698238 5.380267 7.282400 0.000000 9.530124 11.042098 6.640355 2.440695 7.461489 11.002315 4.004302 12.787347 12.783413 9.434247 8.812257 9.725295 10.548600 9.861480 6.359797 5.001132 2.636542 2.157263 12.073504 1.094998 3.426201 2.193228 3.917068 3.450852 8.892327 10.432263 8.887132 8.859658 10.425508 7.491555 10.036270 11.462536 5.100864 5.049669 4.593292 10.381636 0.000000 8.292907 8.943990 3.773600 4.117722 5.736983 9.200355 2.661243 10.509745 11.263933 6.898974 6.582327 7.673082 8.284629 7.983133 4.368116 4.030603 2.852585 2.199927 10.192321 3.452200 1.096370 3.922642 2.160008 3.431647 6.050018 7.659862 6.295765 7.188353 8.592172 6.353954 7.563361 8.930493 4.617581 4.698160 2.009392 9.265156 4.343660 0.000000 11.782572 13.075227 8.264767 4.880258 9.534990 12.911924 5.876565 14.447551 14.666461 11.280776 10.768834 11.700090 12.373875 11.948885 8.294258 7.133375 4.669349 3.447237 13.895122 2.174377 3.922249 1.095583 3.440703 2.180462 10.580583 12.210243 10.690058 10.905991 12.506899 9.723970 11.709577 13.234641 7.338073 7.303718 6.122200 12.670979 2.531787 5.018203 0.000000 10.754826 11.308110 6.153145 5.865593 8.205396 11.369987 5.013738 12.435359 13.319528 9.216547 8.985157 10.010423 10.464678 10.401429 6.837737 6.443057 4.757617 3.447105 12.252261 3.918048 2.174730 3.440761 1.095579 2.179918 8.288267 9.898260 8.607192 9.549440 10.975332 8.826939 9.630560 11.068075 6.964992 7.019057 4.473799 11.721756 5.012580 2.476037 4.347802 0.000000 12.292429 13.180523 8.066405 6.168571 9.829588 13.063810 6.247839 14.285722 14.897290 11.182422 10.832526 11.812670 12.330822 12.168429 8.476028 7.685858 5.443479 3.936511 13.966581 3.440955 3.442808 2.182628 2.180263 1.095794 10.324166 11.977160 10.566673 11.187200 12.733056 10.263696 11.530454 13.057547 8.064811 8.073052 6.072017 13.236615 4.362068 4.331072 2.515022 2.511533 0.000000 8.580418 8.091188 9.000549 11.896966 8.350640 3.301090 10.551288 1.017617 2.546627 6.268904 7.736514 5.302976 3.843461 8.039200 8.936190 9.827823 11.553681 12.410341 2.111068 13.566018 12.284530 14.513120 13.323853 14.404242 6.398344 6.142428 8.398797 5.796732 5.459976 8.565896 4.068761 3.548992 9.338527 10.612774 10.395490 8.914964 13.783323 11.498452 15.428372 13.385611 15.244803 0.000000 7.621486 7.061221 7.422166 10.625068 7.032885 2.703226 9.100065 1.015693 3.281385 4.863686 6.398955 4.143967 2.615235 6.930174 7.491718 8.470520 10.161720 10.954560 2.099467 12.167779 10.735506 13.080309 11.760465 12.896226 4.828846 4.759976 6.958942 4.699463 4.572748 7.397879 2.564705 2.305565 8.094691 9.311069 8.852205 8.096372 12.463644 9.900396 14.035809 11.777855 13.728557 1.743424 0.000000 8.619925 8.776176 9.489992 11.389875 8.510454 3.202204 10.499227 2.581263 1.019319 7.004750 8.258532 5.655477 4.482747 8.478786 9.129038 9.682817 11.299231 12.264297 2.100479 13.254571 12.399698 14.280297 13.491406 14.394972 7.207778 7.215578 9.137217 5.730851 5.701119 8.460148 4.802735 4.748555 8.954127 10.393004 10.577698 8.921811 13.292146 11.783292 15.087076 13.735031 15.278504 2.518165 3.558302 0.000000 7.237690 7.670957 8.729130 10.402063 7.411427 2.485242 9.641601 3.254934 1.019015 6.214610 7.251325 4.722158 3.948009 7.299091 8.176384 8.660111 10.435761 11.549327 2.048880 12.523287 11.834197 13.657121 13.029152 13.896263 6.600163 6.540249 8.233103 4.676493 4.566807 7.202473 4.533947 4.404506 7.901688 9.241498 9.836314 7.476111 12.461649 11.254863 14.448912 13.377610 14.847592 3.541778 4.112671 1.742307 0.000000 0.2996634 0.0740230 0.0651462 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= 258 258 258 258 259 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 12820 LenP2D= 38910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.82D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 258 258 259 259 260 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1156.85433371286 -1157.02282692580 -0.168493212936 -1157.16934378120 -0.146516855405 -1156.24159184132 0.927751939886 -1157.33154193031 -1.089950088990 -1157.39329044640 -0.061748516098 -1157.41270061221 -0.019410165800 -1157.41320205055 -0.000501438341 -1157.41325574745 -0.000053696901 -1157.41326616535 -0.000010417899 -1157.41338099005 -0.000114824700 -1157.41338109351 -0.000000103465 -1157.41338126886 -0.000000175347 -1157.41338142972 -0.000000160856 -1157.41338145585 -0.000000026136 -1157.41338145665 -0.000000000801 -1157.41338145674 -0.000000000088 -1157.41338145677 -0.000000000029 -1157.41338146 18 1.152784569814e+03 -6.532479712570e+03 2.308369959293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.72816024e-01 -9.74596052e-01 1.42564981e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000524991 -0.009441056 0.030444411 -0.029702429 0.045472484 -0.045306212 0.031853047 0.023314053 -0.057967979 -0.027594218 -0.056684392 0.033162740 0.003542612 -0.001186930 -0.007622005 -0.000203146 -0.001350158 0.003013698 -0.009122505 -0.004473058 0.000228584 0.009654485 -0.000964105 0.017208571 0.007324787 0.004708749 -0.010100363 0.002053907 -0.003884766 -0.008443554 0.008963358 0.015002566 -0.008592554 -0.002415733 -0.000541644 -0.000107402 -0.003540248 -0.001729367 0.006575322 0.027530102 -0.030889106 0.020375524 -0.039478431 -0.020751881 0.050715183 0.005001169 -0.001139019 0.012706496 0.020033435 0.057927041 -0.023326544 -0.009223411 0.000920163 0.004487899 -0.013272059 -0.000262394 0.002817494 0.000597311 -0.005129161 0.007878370 -0.005376771 0.005714898 -0.004751472 0.006729077 -0.003952923 0.006556016 0.002045033 0.002558047 -0.010087004 0.010060728 -0.000669895 -0.005823758 0.000030243 0.002093581 0.001589134 -0.000191567 0.001232416 0.001812625 -0.006762886 -0.008551104 0.016625185 -0.001236666 -0.002255370 -0.002211111 -0.000768212 -0.004056396 -0.003915763 0.002486644 0.000349354 0.003480743 0.002109145 0.000563536 -0.001323978 0.000568519 0.000060205 -0.000396769 0.006576877 0.006842145 -0.007622878 -0.001103335 -0.002889269 -0.004056080 0.003673378 -0.000741105 -0.000886423 0.001670312 -0.000220853 -0.004379436 -0.001334376 -0.000590074 0.002040903 -0.003317435 0.001263632 -0.001458330 0.003450313 -0.001406684 0.002251772 0.000628152 0.000870165 -0.004188458 0.003736457 -0.000458922 -0.001862003 -0.011030515 -0.003889184 0.003077269 0.008534079 0.005715705 -0.010284016 -0.003527619 -0.013891305 -0.001867876 0.000873383 0.007391385 -0.000465972 0.057967979 0.015074819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1157.44668420064 -1157.44670766376 -0.000023463129 -1157.44670769575 -0.000000031986 -1157.44670773143 -0.000000035683 -1157.44670778181 -0.000000050373 -1157.44670778359 -0.000000001784 -1157.44670778374 -0.000000000149 -1157.44670778375 -0.000000000015 -1157.44670778 8 1.151992189147e+03 -6.483209556550e+03 2.284113150985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -18.835284 -18.787398 -18.753157 -18.721953 -14.044130 -14.020298 -14.012545 -14.001342 -13.954312 -10.059470 -10.019274 -9.993994 -9.993462 -9.974886 -9.950378 -9.918595 -9.917703 -9.914435 -9.911308 -9.910676 -9.908477 -9.907824 -9.903792 -9.890052 -1.039143 -0.967030 -0.959910 -0.935729 -0.888001 -0.867959 -0.839444 -0.793650 -0.785697 -0.778946 -0.739698 -0.698588 -0.684899 -0.677278 -0.656609 -0.621800 -0.581105 -0.572140 -0.552272 -0.543500 -0.541957 -0.532223 -0.521111 -0.508348 -0.488799 -0.484042 -0.481484 -0.445483 -0.443748 -0.432988 -0.429757 -0.427287 -0.424638 -0.419066 -0.414253 -0.410256 -0.401272 -0.387880 -0.382733 -0.377479 -0.374784 -0.369588 -0.359697 -0.358029 -0.350627 -0.338767 -0.337743 -0.323379 -0.312689 -0.311842 -0.308939 -0.307000 -0.299791 -0.297523 -0.287803 -0.257636 -0.236214 -0.230380 -0.228360 -0.225093 -0.221778 -0.210385 -0.195086 -0.190871 -0.178684 -0.071787 -0.067539 -0.039495 -0.038908 0.012564 0.015741 0.020035 0.044538 0.051087 0.073035 0.076963 0.088172 0.099497 0.102353 0.104573 0.108972 0.112273 0.114509 0.117292 0.124823 0.128533 0.132655 0.137635 0.140453 0.147948 0.159868 0.163682 0.166410 0.173873 0.178169 0.187145 0.188475 0.196383 0.199110 0.201224 0.206564 0.210333 0.214441 0.221111 0.227033 0.235602 0.241011 0.249029 0.254076 0.258215 0.269005 0.273617 0.278423 0.282738 0.283446 0.286810 0.295278 0.303569 0.308809 0.316020 0.319963 0.330462 0.331956 0.338835 0.345896 0.349127 0.358406 0.366589 0.367542 0.376674 0.382464 0.384840 0.388980 0.390536 0.395257 0.396676 0.401268 0.410629 0.412367 0.415789 0.423843 0.429281 0.437411 0.443218 0.449648 0.461128 0.462456 0.466685 0.475601 0.481806 0.487148 0.494254 0.499659 0.504870 0.514635 0.520715 0.534556 0.537670 0.545106 0.558812 0.564506 0.580846 0.592120 0.597651 0.604788 0.618097 0.624673 0.626885 0.649186 0.661051 0.663861 0.674200 0.674942 0.708283 0.715734 0.718133 0.742232 0.745952 0.753841 0.767669 0.770655 0.788838 0.803826 0.806723 0.816146 0.826467 0.839204 0.859625 0.868772 0.882883 0.891424 0.903814 0.912704 0.917721 0.920230 0.939966 0.949053 0.952279 0.965751 0.980927 0.988042 0.998235 1.020354 1.026491 1.047690 1.051728 1.060905 1.065620 1.078557 1.081549 1.088592 1.104450 1.133220 1.143096 1.151564 1.162233 1.210930 1.236123 1.242589 1.258691 1.295891 1.305034 1.328308 1.351809 1.392456 1.445346 1.479103 1.486366 1.492446 1.508203 1.624735 1.679709 1.693078 1.714557 22.284081 22.377431 22.409722 22.423830 22.502365 22.535989 22.553134 22.585274 22.591796 22.600580 22.637886 22.668214 22.678017 22.679609 22.775379 31.425461 31.490361 31.492463 31.516112 31.565198 41.439008 41.517869 41.540980 41.575529 29.116153 29.116790 29.117823 29.117870 22.044655 22.044685 22.047423 22.047089 22.047321 15.956644 15.957496 15.957213 15.961140 15.957833 15.956681 15.953935 15.958919 15.954870 15.956127 15.955889 15.957142 15.955807 15.954468 15.956973 2.508467 2.412321 2.850959 2.423084 1.857134 2.098702 2.182238 1.977021 1.909982 1.506502 1.590334 1.599764 1.603981 1.618573 1.710148 1.651512 1.728637 1.641612 1.653056 1.599423 1.587262 1.510410 1.388770 1.510009 1.409818 1.260720 1.371271 1.291997 1.523853 1.807598 1.625585 1.518393 1.541852 1.207293 1.523355 1.476479 1.402269 1.637684 1.446859 1.508225 1.217749 1.932707 1.592600 1.594888 1.801601 2.071315 1.346845 1.317149 1.397420 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0.28581 0.51174 0.30317 0.50549 0.23077 0.50551 0.23196 0.48153 0.16418 0.46818 0.13728 0.50897 0.21394 0.51824 0.26872 0.51571 0.25433 0.51578 0.25598 0.51567 0.25404 0.49308 0.19645 0.49462 0.17097 0.49584 0.21152 0.49026 0.19045 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 O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.445342 -0.211557 -0.295423 -0.299068 -0.390386 -0.097107 -0.399839 -0.657425 -0.634527 -0.403629 -0.140725 -0.378426 -0.453702 0.138891 0.198931 -0.461255 0.177589 0.266402 0.203371 -0.345444 -0.339321 -0.225766 -0.243807 -0.228883 0.244916 0.230393 0.298167 0.218893 0.217448 0.359680 0.201315 0.185094 0.263737 0.262524 0.354285 0.394537 0.277095 0.213041 0.229968 0.228241 0.230291 0.310475 0.334417 0.292640 0.319289 0.00000 -1.62119847e+00 -9.52701082e-01 -7.08450258e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1207 -2.4215 -1.8007 5.1075 -118.6806 -127.5369 -137.9855 16.8017 -10.5692 14.2492 9.3871 0.5307 -9.9178 16.8017 -10.5692 14.2492 8.6164 -74.5128 -52.1891 -141.2976 -194.5401 -72.3987 -74.8861 -14.3630 20.8721 -56.1175 -14560.1062 -2916.3915 -1157.0519 96.9395 -334.0103 116.7995 -60.6498 -467.3337 -105.5709 -2660.2553 -2611.3546 -624.7195 255.7743 -198.9054 -146.8714 0 -1157.4467078 9.454E-9 4.98E-6 6.9790833,0.3945943,-7.3736776,12.4916399,-7.8579273,10.5939276 C01 [X(C15H21N5O4)] -1.6211985 -0.9527011 -0.7084503 @ -0.000002025 0.000000279 0.000001458 -0.000005714 0.000003321 -0.000001842 0.000005585 -0.000005024 -0.000013582 -0.000001144 -0.000000061 -0.000004188 0.000019771 -0.000003780 -0.000003614 -0.000011693 0.000009671 -0.000010236 0.000007268 0.000000752 0.000000671 0.000001477 -0.000001707 -0.000005260 0.000007667 -0.000001461 -0.000003143 0.000005362 0.000001466 0.000001518 -0.000009349 -0.000006881 -0.000009062 -0.000000772 -0.000003258 0.000000644 0.000000776 -0.000008869 0.000009301 0.000005559 -0.000005180 0.000007446 -0.000015302 0.000013023 0.000016199 0.000009818 -0.000007189 0.000006853 -0.000009135 0.000002006 0.000007787 0.000004182 -0.000001685 -0.000004354 0.000006185 -0.000002216 0.000009506 -0.000003239 0.000001387 0.000000844 -0.000003039 0.000003960 0.000002688 0.000002286 0.000001343 -0.000000146 0.000000247 0.000000672 0.000000197 0.000001495 0.000001967 0.000001354 0.000000698 0.000001807 0.000001709 -0.000001122 -0.000000719 -0.000000625 -0.000002992 0.000002844 0.000003121 -0.000000486 -0.000000843 -0.000000811 0.000001294 -0.000000805 0.000002618 -0.000005697 -0.000002434 0.000003390 0.000002262 0.000000000 -0.000008895 -0.000001910 -0.000000076 0.000000979 -0.000001966 0.000000116 -0.000000172 -0.000003618 0.000000107 0.000000235 -0.000004253 0.000001487 -0.000002818 -0.000001083 -0.000001253 0.000002143 0.000000345 0.000000126 0.000000432 0.000000454 0.000000988 0.000000501 -0.000000006 0.000001028 0.000000110 -0.000000253 0.000003594 -0.000000238 0.000000638 0.000002219 0.000000330 0.000002116 -0.000002186 -0.000003329 0.000000888 0.000002838 -0.000002601 -0.000001696 0.000002110 -0.000003203 0.000000120 -0.000003484 -0.000003913 314.19159999999977 AuxInfo=1/0/N:24,22,23,12,20,21,10,13,16,18,11,15,17,14,19,8,9,6,7,5,3,4,1,2/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1,24.1/rA:45OO1O1O1NN2NNNCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s10;s10;s6s12;s1s2s11;s3s5;s7s15;s4s7;s17;s6s8s9;s18;s18;s20;s21;s22s23;s10;s10;s11;s12;s12;s5;s13;s13;s16;s16;s7;s1;s20;s21;s22;s23;s24;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000259599 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H21N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.19159999999977 0 1 AuxInfo=1/0/N:24,22,23,12,20,21,10,13,16,18,11,15,17,14,19,8,9,6,7,5,3,4,1,2/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1,24.1/rA:45OO1O1O1NN2NNNCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s10;s10;s6s12;s1s2s11;s3s5;s7s15;s4s7;s17;s6s8s9;s18;s18;s20;s21;s22s23;s10;s10;s11;s12;s12;s5;s13;s13;s16;s16;s7;s1;s20;s21;s22;s23;s24;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5567.inp" -scrdir="/scratch/" chk=000259599-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 000259599 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000258 0.000049 0.085704 0.025796 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.944397e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1889.6575262958 282 660 282 89 89 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 45 45 45 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 0 314.19159999999977 AuxInfo=1/0/N:24,22,23,12,20,21,10,13,16,18,11,15,17,14,19,8,9,6,7,5,3,4,1,2/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1,24.1/rA:45OO1O1O1NN2NNNCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s10;s10;s6s12;s1s2s11;s3s5;s7s15;s4s7;s17;s6s8s9;s18;s18;s20;s21;s22s23;s10;s10;s11;s12;s12;s5;s13;s13;s16;s16;s7;s1;s20;s21;s22;s23;s24;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324959 0.000000 4.814820 5.184394 0.000000 7.146649 8.781856 4.889114 0.000000 2.610501 3.659435 2.325199 5.205239 0.000000 5.648516 5.805742 6.454062 8.920075 5.374856 0.000000 6.077377 7.230489 2.670705 2.308205 3.676806 7.744652 0.000000 7.768703 7.379607 8.010940 10.895089 7.388739 2.433877 9.533676 0.000000 7.629165 7.800288 8.761453 10.780252 7.644896 2.349421 9.848319 2.347495 0.000000 3.487445 3.081701 3.343879 7.322852 2.532947 3.841614 5.520395 5.360121 6.159735 0.000000 2.436138 2.462486 2.834192 6.626568 1.471393 5.057912 4.899344 6.831800 7.360293 1.562586 0.000000 3.582540 3.692332 4.384193 7.523317 3.111280 2.455871 6.056153 4.385400 4.765207 1.540798 2.603335 0.000000 5.086114 4.896249 5.335313 8.488574 4.511596 1.475684 6.998915 2.891814 3.702460 2.562684 3.972734 1.541895 0.000000 1.405925 1.246070 4.270067 7.569629 2.474649 5.383039 6.101775 7.228771 7.506436 2.522930 1.524197 3.085790 4.509692 0.000000 3.941623 4.840193 1.274618 4.281377 1.371717 6.075075 2.421321 7.937715 8.349214 3.260621 2.478171 3.982825 5.152726 3.735113 0.000000 4.704698 6.079461 2.458112 2.783163 2.461470 6.822477 1.456389 8.818588 8.948831 4.619849 3.849551 5.018372 6.146544 4.888466 1.537356 0.000000 7.139818 8.487849 4.042618 1.276946 4.894774 8.725391 1.377837 10.540381 10.700262 6.823345 6.202095 7.221952 8.119818 7.324691 3.735168 2.466137 0.000000 8.507625 9.672666 4.838174 2.437498 6.144666 9.786683 2.467954 11.404370 11.735237 7.853439 7.334812 8.356384 9.118612 8.561181 4.866903 3.829051 1.509136 0.000000 6.878112 6.845050 7.597115 10.074760 6.658928 1.313224 8.907269 1.405184 1.404669 4.945020 6.264641 3.675689 2.408452 6.558080 7.311025 8.060839 9.859791 10.848838 0.000000 9.616700 10.932928 6.226409 2.831416 7.371418 10.915716 3.733357 12.567649 12.761428 9.183499 8.632024 9.594774 10.352155 9.792015 6.154095 4.959891 2.495101 1.418404 11.961108 0.000000 8.911367 9.759307 4.650129 3.738060 6.406552 9.903189 2.940310 11.291627 11.901043 7.778664 7.393222 8.449809 9.089455 8.740031 5.045365 4.394939 2.587107 1.420246 10.903562 2.446959 0.000000 10.916112 12.113480 7.223491 4.240884 8.596906 12.019811 4.920981 13.526724 13.839158 10.272891 9.785878 10.748251 11.417028 11.007126 7.321613 6.243817 3.807322 2.456739 13.010993 1.409881 2.826669 0.000000 10.301726 11.067340 5.919892 4.893343 7.786726 11.109389 4.350680 12.351006 13.050961 9.040171 8.714053 9.741026 10.286905 10.084246 6.418950 5.806171 3.868405 2.456692 12.046896 2.822477 1.412119 2.446832 0.000000 11.228709 12.178292 7.096922 5.098735 8.782309 12.112481 5.172489 13.430352 13.977835 10.212966 9.826102 10.818042 11.391508 11.142384 7.438508 6.603012 4.347868 2.840718 13.054643 2.447141 2.450529 1.414942 1.414382 0.000000 4.367728 4.062645 2.753516 6.945189 2.752057 4.148548 4.992174 5.448191 6.461493 1.106107 2.156074 2.190223 2.801565 3.453267 2.989651 4.345597 6.300207 7.182561 5.177739 8.542835 6.973269 9.548751 8.175657 9.390246 0.000000 3.936051 2.808646 4.089657 8.357333 3.450570 4.190060 6.471152 5.329958 6.377445 1.107236 2.167974 2.190527 2.837386 2.725539 4.187737 5.623298 7.806204 8.776655 5.120394 10.135317 8.598749 11.181152 9.811002 11.039172 1.784251 0.000000 3.202598 2.735160 2.568011 6.854717 2.096750 5.947653 4.930869 7.507175 8.266756 2.162785 1.107271 3.521273 4.723684 2.135661 2.634675 4.109133 6.277840 7.268284 7.093727 8.606741 7.171646 9.676746 8.427215 9.600956 2.430556 2.432300 0.000000 3.588095 4.318725 4.168001 6.634976 2.782379 2.641244 5.382616 4.841910 4.875048 2.190636 2.840868 1.106296 2.155128 3.449281 3.547048 4.303418 6.440870 7.633584 3.943465 8.801798 7.863973 9.995962 9.182081 10.170002 2.562688 3.109872 3.837110 0.000000 3.121417 3.215707 5.163431 8.128792 3.515851 2.669000 6.797464 4.655279 4.727051 2.196335 2.887099 1.107508 2.157987 2.779649 4.629079 5.620787 7.941444 9.164176 3.823608 10.370968 9.343203 11.577721 10.668195 11.716337 3.113818 2.542420 3.865636 1.776670 0.000000 2.154460 3.831683 3.241334 5.114667 1.022935 5.421310 4.017390 7.624602 7.567639 3.169392 2.146474 3.336063 4.802760 2.585820 2.091891 2.611460 5.059098 6.439236 6.733287 7.550473 6.900934 8.852753 8.307062 9.189853 3.563687 4.084430 2.930938 2.826030 3.513076 0.000000 5.708912 5.557153 4.957876 8.133898 4.611105 2.147246 6.558846 3.066564 4.192716 2.770029 4.220125 2.169202 1.115906 5.073940 4.955672 5.911968 7.654094 8.517027 2.863040 9.757906 8.381172 10.740526 9.507985 10.631631 2.546867 3.152602 4.832420 2.503865 3.075159 5.045634 0.000000 5.437750 4.758721 5.841464 9.411642 5.105321 2.169477 7.783280 2.740533 4.000625 2.791093 4.268066 2.179198 1.118995 4.656094 5.800115 6.949759 8.974279 9.933546 2.676096 11.214888 9.804542 12.247743 10.972033 12.141066 3.120378 2.607488 4.873159 3.080792 2.511965 5.475775 1.792379 0.000000 4.786533 6.353443 3.193439 2.779183 2.755719 6.263046 2.119771 8.338206 8.252279 4.711088 4.168442 4.762963 5.801202 5.124852 2.189836 1.108522 2.780454 4.192026 7.479722 5.189461 4.890717 6.512269 6.277724 6.979662 4.486807 5.790335 4.669465 3.870522 5.355492 2.649695 5.588760 6.721284 0.000000 4.530383 6.116567 3.183110 2.778521 2.762313 7.505977 2.121019 9.617131 9.610925 5.205785 4.163345 5.606304 6.876251 4.929510 2.188740 1.108824 2.784821 4.200157 8.783230 5.164227 4.935482 6.493663 6.314406 6.987961 5.108216 6.158577 4.397155 4.912181 6.036834 2.646192 6.773101 7.647320 1.772473 0.000000 6.312416 7.143354 2.143222 3.254369 3.784716 7.777262 1.025744 9.383193 9.942255 5.292250 4.775344 6.026706 6.879181 6.105810 2.416522 2.102270 2.132639 2.698131 8.896870 4.096592 2.636119 5.085554 4.004158 5.052212 4.626512 6.149502 4.626106 5.500567 6.845686 4.356593 6.350570 7.567581 2.857643 2.846116 0.000000 0.994562 2.414822 5.779923 7.989632 3.603435 6.101656 7.027027 8.175320 7.910827 4.244929 3.302031 4.230613 5.653491 1.979515 4.926273 5.642398 8.051186 9.437287 7.262230 10.512936 9.871818 11.826235 11.261796 12.170555 5.207663 4.525201 3.986043 4.328847 3.552032 3.105369 6.394666 5.903593 5.698238 5.380267 7.282401 0.000000 9.530123 11.042098 6.640355 2.440695 7.461489 11.002314 4.004301 12.787347 12.783413 9.434247 8.812257 9.725294 10.548599 9.861479 6.359797 5.001131 2.636542 2.157262 12.073504 1.094998 3.426201 2.193227 3.917067 3.450852 8.892326 10.432263 8.887131 8.859657 10.425507 7.491555 10.036270 11.462535 5.100863 5.049668 4.593291 10.381636 0.000000 8.292907 8.943990 3.773601 4.117722 5.736983 9.200355 2.661243 10.509745 11.263933 6.898975 6.582327 7.673082 8.284629 7.983133 4.368116 4.030603 2.852585 2.199927 10.192322 3.452200 1.096370 3.922642 2.160008 3.431646 6.050018 7.659862 6.295765 7.188354 8.592172 6.353954 7.563362 8.930493 4.617581 4.698160 2.009393 9.265157 4.343659 0.000000 11.782571 13.075227 8.264766 4.880257 9.534989 12.911924 5.876565 14.447551 14.666460 11.280776 10.768833 11.700089 12.373875 11.948884 8.294258 7.133374 4.669348 3.447236 13.895122 2.174377 3.922249 1.095583 3.440703 2.180463 10.580583 12.210243 10.690057 10.905990 12.506898 9.723970 11.709578 13.234640 7.338072 7.303718 6.122200 12.670979 2.531787 5.018203 0.000000 10.754825 11.308110 6.153145 5.865592 8.205396 11.369986 5.013738 12.435359 13.319528 9.216548 8.985156 10.010423 10.464677 10.401429 6.837737 6.443057 4.757617 3.447105 12.252262 3.918048 2.174730 3.440761 1.095578 2.179917 8.288267 9.898259 8.607192 9.549440 10.975331 8.826939 9.630561 11.068076 6.964992 7.019057 4.473799 11.721756 5.012580 2.476036 4.347802 0.000000 12.292429 13.180523 8.066406 6.168571 9.829589 13.063810 6.247839 14.285722 14.897290 11.182423 10.832526 11.812670 12.330822 12.168429 8.476028 7.685858 5.443479 3.936511 13.966582 3.440955 3.442809 2.182629 2.180263 1.095795 10.324166 11.977160 10.566673 11.187200 12.733057 10.263697 11.530455 13.057547 8.064812 8.073053 6.072018 13.236615 4.362069 4.331073 2.515022 2.511533 0.000000 8.580418 8.091188 9.000549 11.896966 8.350640 3.301090 10.551288 1.017617 2.546627 6.268903 7.736515 5.302977 3.843461 8.039200 8.936190 9.827824 11.553682 12.410341 2.111068 13.566019 12.284530 14.513120 13.323854 14.404243 6.398345 6.142427 8.398797 5.796733 5.459976 8.565896 4.068761 3.548992 9.338528 10.612774 10.395490 8.914964 13.783322 11.498453 15.428372 13.385611 15.244803 0.000000 7.621486 7.061221 7.422166 10.625068 7.032885 2.703225 9.100065 1.015693 3.281385 4.863685 6.398955 4.143967 2.615235 6.930174 7.491717 8.470520 10.161720 10.954560 2.099467 12.167780 10.735506 13.080309 11.760465 12.896226 4.828846 4.759975 6.958942 4.699464 4.572749 7.397879 2.564705 2.305565 8.094691 9.311070 8.852205 8.096372 12.463644 9.900396 14.035809 11.777856 13.728558 1.743424 0.000000 8.619925 8.776176 9.489992 11.389875 8.510454 3.202203 10.499226 2.581263 1.019319 7.004749 8.258532 5.655477 4.482747 8.478786 9.129037 9.682817 11.299231 12.264297 2.100479 13.254570 12.399697 14.280296 13.491406 14.394972 7.207778 7.215577 9.137216 5.730851 5.701119 8.460147 4.802735 4.748555 8.954126 10.393004 10.577697 8.921810 13.292145 11.783292 15.087075 13.735030 15.278504 2.518166 3.558302 0.000000 7.237690 7.670957 8.729130 10.402063 7.411427 2.485242 9.641601 3.254934 1.019015 6.214610 7.251326 4.722158 3.948010 7.299090 8.176383 8.660111 10.435761 11.549327 2.048880 12.523287 11.834197 13.657120 13.029152 13.896263 6.600163 6.540248 8.233103 4.676492 4.566807 7.202473 4.533946 4.404506 7.901689 9.241498 9.836314 7.476111 12.461648 11.254863 14.448912 13.377611 14.847593 3.541778 4.112671 1.742306 0.000000 C15H21N5O4 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 0 314.19159999999977 AuxInfo=1/0/N:24,22,23,12,20,21,10,13,16,18,11,15,17,14,19,8,9,6,7,5,3,4,1,2/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1,24.1/rA:45OO1O1O1NN2NNNCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s10;s10;s6s12;s1s2s11;s3s5;s7s15;s4s7;s17;s6s8s9;s18;s18;s20;s21;s22s23;s10;s10;s11;s12;s12;s5;s13;s13;s16;s16;s7;s1;s20;s21;s22;s23;s24;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2996634 0.0740230 0.0651462 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= 17391 NPrTT= 88977 LenC2= 12820 LenP2D= 38910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.82D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 261 261 261 261 261 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1156.88398934876 -1157.03510142442 -0.151112075654 -1157.15874786351 -0.123646439095 -1156.25816073011 0.900587133403 -1157.38064825013 -1.122487520018 -1157.43758513864 -0.056936888516 -1157.44519653799 -0.007611399341 -1157.44660067110 -0.001404133111 -1157.44664961676 -0.000048945667 -1157.44666038803 -0.000010771262 -1157.44671174931 -0.000051361284 -1157.44671138766 0.000000361646 -1157.44671207391 -0.000000686244 -1157.44671227040 -0.000000196490 -1157.44671231288 -0.000000042485 -1157.44671231435 -0.000000001466 -1157.44671231452 -0.000000000168 -1157.44671231454 -0.000000000026 -1157.44671231 18 1.151992251477e+03 -6.483209789755e+03 2.284113299667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490538. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 3.76D+02 9.90D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.78D+02 2.55D+00. 135 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 3.75D-01 6.74D-02. 135 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 3.35D-04 1.24D-03. 92 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 4.39D-08 2.01D-05. 9 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 4.34D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.06D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 643 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.942 -21.382 167.587 -5.738 12.844 201.970 411.829 -45.986 253.480 3.295 35.475 434.066 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3949.100S 2018-02-20T22:22:40.000+01:00 -18.83529 -18.78740 -18.75316 -18.72196 -14.04411 -14.02030 -14.01254 -14.00134 -13.95432 -10.05947 -10.01926 -9.99399 -9.99347 -9.97489 -9.95038 -9.91859 -9.91770 -9.91443 -9.91131 -9.91068 -9.90848 -9.90782 -9.90379 -9.89005 -1.03914 -0.96703 -0.95991 -0.93573 -0.88800 -0.86795 -0.83944 -0.79365 -0.78570 -0.77894 -0.73970 -0.69859 -0.68490 -0.67728 -0.65661 -0.62180 -0.58110 -0.57214 -0.55227 -0.54350 -0.54195 -0.53222 -0.52111 -0.50835 -0.48880 -0.48404 -0.48148 -0.44549 -0.44375 -0.43299 -0.42975 -0.42729 -0.42464 -0.41906 -0.41425 -0.41025 -0.40127 -0.38788 -0.38273 -0.37748 -0.37478 -0.36959 -0.35970 -0.35803 -0.35063 -0.33877 -0.33774 -0.32338 -0.31269 -0.31184 -0.30894 -0.30700 -0.29979 -0.29752 -0.28780 -0.25764 -0.23621 -0.23038 -0.22836 -0.22509 -0.22178 -0.21038 -0.19509 -0.19087 -0.17868 -0.07179 -0.06753 -0.03949 -0.03890 0.01256 0.01574 0.02004 0.04454 0.05109 0.07304 0.07697 0.08819 0.09949 0.10236 0.10457 0.10898 0.11228 0.11452 0.11729 0.12482 0.12854 0.13266 0.13763 0.14044 0.14795 0.15988 0.16369 0.16642 0.17387 0.17818 0.18714 0.18848 0.19639 0.19911 0.20123 0.20656 0.21032 0.21447 0.22111 0.22704 0.23560 0.24101 0.24903 0.25407 0.25830 0.26900 0.27362 0.27848 0.28275 0.28346 0.28684 0.29531 0.30359 0.30883 0.31603 0.31998 0.33049 0.33195 0.33884 0.34593 0.34912 0.35842 0.36657 0.36756 0.37667 0.38246 0.38482 0.38901 0.39056 0.39526 0.39668 0.40128 0.41062 0.41237 0.41579 0.42384 0.42928 0.43742 0.44322 0.44965 0.46114 0.46246 0.46668 0.47560 0.48184 0.48716 0.49426 0.49965 0.50488 0.51465 0.52072 0.53459 0.53766 0.54510 0.55882 0.56449 0.58086 0.59213 0.59765 0.60480 0.61808 0.62467 0.62689 0.64921 0.66104 0.66385 0.67421 0.67496 0.70833 0.71574 0.71814 0.74223 0.74595 0.75385 0.76768 0.77067 0.78884 0.80385 0.80673 0.81616 0.82648 0.83920 0.85962 0.86878 0.88288 0.89143 0.90381 0.91271 0.91772 0.92024 0.93997 0.94905 0.95228 0.96575 0.98098 0.98805 0.99824 1.02035 1.02651 1.04770 1.05173 1.06090 1.06563 1.07857 1.08156 1.08861 1.10445 1.13323 1.14313 1.15157 1.16223 1.21094 1.23613 1.24258 1.25870 1.29593 1.30505 1.32834 1.35182 1.39244 1.44533 1.47911 1.48637 1.49247 1.50819 1.62474 1.67970 1.69308 1.71456 22.28408 22.37743 22.40972 22.42384 22.50237 22.53600 22.55313 22.58527 22.59180 22.60058 22.63789 22.66822 22.67803 22.67961 22.77538 31.42546 31.49036 31.49248 31.51611 31.56520 41.43901 41.51787 41.54098 41.57553 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 O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.445365 -0.211588 -0.295437 -0.299053 -0.390397 -0.097088 -0.400016 -0.657424 -0.634512 -0.403713 -0.140894 -0.378312 -0.453757 0.139027 0.199107 -0.461109 0.177664 0.266357 0.203283 -0.345433 -0.339270 -0.225759 -0.243796 -0.228891 0.244922 0.230380 0.298191 0.218852 0.217468 0.359651 0.201350 0.185114 0.263706 0.262481 0.354306 0.394542 0.277075 0.213011 0.229964 0.228239 0.230297 0.310475 0.334424 0.292634 0.319294 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N N N N C C C C C C C C C C C C C C C -0.050822 -0.211588 -0.295437 -0.299053 -0.030746 -0.097088 -0.045710 -0.012526 -0.022584 0.071590 0.157297 0.058008 -0.067292 0.139027 0.199107 0.065078 0.177664 0.266357 0.203283 -0.068359 -0.126259 0.004205 -0.015557 0.001406 0.00000 -1.73973957e+00 -8.55488379e-01 -5.28400498e-01 2.71942369e+02 -2.13817202e+01 1.67587490e+02 -5.73750344e+00 1.28442740e+01 2.01969914e+02 -5.0948 -0.0005 -0.0003 0.0005 2.7079 3.9745 6.6390 9.6809 24.0110 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.5457 9.4399 23.9618 28.0687 34.0961 40.9729 51.1789 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