Gaussian 09 GINC-KIMIK2069 CBGUSER 000256752 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 343.70119999999974 0 1 AuxInfo=1/0/N:21,17,18,22,14,15,16,12,24,25,19,20,9,23,7,11,26,13,6,5,10,8,1,4,3,2/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.2/rA:43ClONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s6;s4s8;s10;s9s11;s3;s7;s7;s11;s14;s15;s13;s13;s17s18;s16;s4s22;s19;s20;s1s24s25;s5;s3;s9;s12;s14;s15;s16;s17;s18;s19;s20;s21;s2;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16961.inp" -scrdir="/scratch/" chk=000256752.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256752 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 25 25 26 8 39 5 13 28 10 23 6 7 27 8 9 14 15 10 12 29 11 12 16 30 19 20 17 31 18 32 22 33 21 34 21 35 24 36 25 37 38 23 40 41 26 42 26 43 1.7272 1.3703 1.007 1.4877 1.4136 1.0274 1.3906 1.3279 1.5188 1.5253 1.1309 1.3872 1.4273 1.4024 1.4007 1.444 1.3741 1.0927 1.4187 1.4248 1.434 1.0886 1.4189 1.4131 1.3978 1.0881 1.3975 1.0921 1.3703 1.0904 1.3984 1.0886 1.3984 1.0888 1.3907 1.0873 1.3937 1.0866 1.0882 1.4368 1.0883 1.0976 1.3985 1.0904 1.396 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 13 10 3 3 3 6 6 7 5 5 8 5 5 14 2 2 6 6 6 12 4 4 8 10 10 12 9 9 11 3 3 19 7 7 17 7 7 18 11 11 22 14 14 21 15 15 21 13 13 24 13 13 25 17 17 18 16 16 23 4 4 22 19 19 26 20 20 26 1 1 24 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 39 13 28 28 23 6 7 27 7 27 27 8 9 9 14 15 15 6 10 10 12 29 29 8 11 11 12 16 16 11 30 30 19 20 20 17 31 31 18 32 32 22 33 33 21 34 34 21 35 35 24 36 36 25 37 37 18 38 38 23 40 40 22 41 41 26 42 42 26 43 43 24 25 25 111.3656 120.1554 113.621 115.1655 118.0231 110.1984 113.721 106.0458 109.7191 108.1474 108.8019 124.4881 117.4876 118.0173 119.038 121.3185 119.6434 118.8802 119.8484 121.2713 122.2501 118.0167 119.7332 118.1888 122.6937 119.1175 119.032 117.3749 123.593 120.3113 120.7626 118.926 117.7261 122.4805 119.6043 120.0967 120.4167 119.4866 120.1177 119.972 119.908 119.6421 118.8484 121.5095 120.1525 119.8674 119.9799 120.1829 119.8221 119.995 120.0938 120.1899 119.7129 120.0135 120.5433 119.4429 119.8053 120.0909 120.1038 119.218 121.7863 118.9957 123.0481 117.1861 119.7658 119.2115 120.4773 120.311 119.3466 120.3037 120.3496 119.085 119.1909 121.7238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 39 39 13 13 13 28 28 28 5 5 28 28 23 23 10 10 3 3 7 7 27 27 3 3 6 6 27 27 5 5 9 9 5 5 8 8 5 5 15 15 5 5 14 14 2 2 6 6 6 6 29 29 4 4 8 8 10 10 16 16 10 10 12 12 3 3 20 20 3 3 19 19 7 7 31 31 7 7 32 32 11 11 33 33 14 14 34 34 15 15 35 35 13 13 36 36 13 13 37 37 16 16 40 40 19 19 42 42 20 20 43 43 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 8 8 5 5 5 5 5 5 13 13 13 13 10 10 23 23 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 26 26 26 26 6 10 6 7 27 6 7 27 19 20 19 20 8 11 22 41 8 9 8 9 8 9 14 15 14 15 14 15 2 10 2 10 12 29 12 29 17 31 17 31 18 32 18 32 4 11 4 11 11 30 11 30 12 16 12 16 9 30 9 30 22 33 22 33 24 36 24 36 25 37 25 37 21 34 21 34 21 35 21 35 23 40 23 40 18 38 18 38 17 38 17 38 26 42 26 42 26 43 26 43 4 41 4 41 1 25 1 25 1 24 1 24 -179.056 0.8227 171.8097 -64.5242 54.9932 -45.9264 77.7396 -162.743 163.7682 -21.2541 22.0519 -162.9705 179.9246 -0.0609 0.0067 179.9903 47.3756 -133.6131 -78.5837 100.4276 162.876 -18.1127 129.386 -50.6503 -106.6879 73.2759 11.4469 -168.5894 -0.9683 179.1547 -179.9748 0.1482 -178.985 0.9659 0.0919 -179.9572 -179.7389 0.2762 0.2968 -179.6881 179.6055 -0.9425 -0.431 179.021 -0.1304 179.8557 179.7454 -0.2685 -0.2081 179.9123 179.8418 -0.0378 -179.8642 0.0719 0.1504 -179.9135 0.0809 179.9627 -179.851 0.0308 -0.0288 179.9839 179.9042 -0.0832 174.1588 -5.17 -0.9687 179.7025 -174.0279 6.16 0.8587 -178.9535 0.0382 179.885 -179.9768 -0.13 0.231 -179.7821 -179.2214 0.7655 -0.0211 -179.9989 179.9659 -0.0119 -0.2398 179.7383 179.9136 -0.1083 0.1054 -179.8727 -179.8815 0.1404 0.5215 -179.6341 179.8535 -0.302 -0.307 179.8613 179.5072 -0.3245 0.034 -179.9492 -179.9875 0.0293 179.8464 0.0385 0.0017 -179.8062 -179.9551 -0.1474 -0.1235 179.6842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 258 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 43 43 43 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= 18915 NPrTT= 96737 LenC2= 15792 LenP2D= 49425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.05D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.00432 0.00622 0.00980 0.01408 0.01447 0.01494 0.01706 0.01760 0.01768 0.01811 0.01868 0.01889 0.01918 0.01931 0.02007 0.02018 0.02031 0.02049 0.02065 0.02067 0.02087 0.02099 0.02108 0.02110 0.02112 0.02113 0.02114 0.02116 0.02124 0.02136 0.02144 0.02158 0.02168 0.02186 0.02279 0.02706 0.04719 0.05777 0.06196 0.06890 0.13837 0.15812 0.15936 0.15957 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16028 0.16056 0.16269 0.18519 0.19631 0.20281 0.21992 0.22005 0.22017 0.22134 0.22487 0.22729 0.23247 0.23460 0.23716 0.23950 0.24608 0.24900 0.24951 0.25000 0.25134 0.26712 0.28760 0.29887 0.30337 0.31062 0.32995 0.33947 0.34498 0.34681 0.34721 0.34766 0.34771 0.34953 0.34973 0.34991 0.35009 0.35018 0.35052 0.35126 0.35402 0.36528 0.37928 0.39260 0.39557 0.40199 0.40388 0.41297 0.41649 0.41788 0.41875 0.42707 0.43101 0.43684 0.44214 0.45255 0.45325 0.45618 0.45790 0.45910 0.45988 0.46327 0.46403 0.48534 0.49444 0.49631 0.51610 0.57926 0.61634 RFO step: Lambda=-1.57840549D-07. 1 2 3 0.00159663 0.00000154 0.00000000 0.00000118 0.00000076 0.00000076 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 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.46167 2.63920 1.91563 2.76741 2.63632 1.93433 2.61642 2.54484 2.90213 2.92823 2.09819 2.64839 2.71379 2.67472 2.67742 2.71516 2.64145 2.07185 2.71467 2.70472 2.70754 2.06967 2.70081 2.69736 2.67161 2.07604 2.66725 2.07071 2.64491 2.07094 2.67091 2.07108 2.67500 2.07111 2.65933 2.07242 2.66763 2.06567 2.07075 2.70643 2.06731 2.06974 2.66411 2.06763 2.65642 2.06773 1.82260 2.16275 2.03254 2.07401 2.05431 1.93669 1.99504 1.88629 1.91441 1.85765 1.86714 2.16233 2.07636 2.04381 2.09898 2.10434 2.07972 2.15496 2.01541 2.11281 2.15297 2.05182 2.07840 2.00860 2.16533 2.10925 2.05853 2.03084 2.19381 2.08897 2.10260 2.09161 2.07806 2.14314 2.06184 2.10596 2.08908 2.08812 2.09967 2.08256 2.10092 2.08764 2.08813 2.10741 2.09316 2.09440 2.09558 2.09984 2.09114 2.09220 2.11528 2.08506 2.08282 2.10709 2.10614 2.06954 2.08801 2.09735 2.09780 2.08759 2.11420 2.08140 2.14066 2.03847 2.10406 2.08066 2.10038 2.10214 2.08764 2.09551 2.09997 2.08358 2.08581 2.11377 -3.13407 0.00415 2.81945 -1.28774 0.78884 -0.50306 1.67294 -2.53366 -3.12509 -0.00237 0.20143 -2.95903 3.13999 0.00054 0.00006 3.14128 0.62514 -2.55738 -1.59576 1.50490 2.67333 -0.50920 2.36550 -0.79504 -1.72991 1.39274 0.27813 -2.88240 -0.03632 3.10883 -3.13768 0.00746 -3.10653 0.03496 -0.00311 3.13839 3.11782 -0.03127 -0.00510 3.12899 -3.11967 0.03034 0.00319 -3.12999 -0.00245 3.13707 3.13585 -0.00781 -0.00115 -3.13927 3.14055 0.00242 -3.14054 -0.00116 0.00332 -3.14049 0.00102 3.13917 -3.13812 0.00003 0.00119 -3.14084 3.14037 -0.00166 3.11597 -0.01721 -0.00763 -3.14081 -3.10859 0.06432 0.01429 -3.09598 0.00264 3.13488 -3.13146 0.00078 0.00116 -3.13718 3.13425 -0.00409 -0.00067 3.14100 3.14135 -0.00015 0.00176 3.13591 -3.13047 0.00368 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0.00000 -0.00005 0.00002 0.00002 -0.00003 0.00002 -0.00004 0.00001 0.00006 0.00001 0.00006 0.00020 0.00028 0.00005 0.00002 -0.00016 0.00006 0.00005 0.00007 -0.00003 -0.00020 0.00019 0.00010 -0.00022 -0.00007 -0.00003 -0.00003 0.00000 0.00001 0.00007 -0.00005 -0.00009 -0.00003 -0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00001 -0.00004 -0.00001 -0.00006 -0.00003 -0.00002 -0.00010 -0.00002 0.00000 -0.00007 0.00000 -0.00003 0.00000 -0.00015 0.00002 -0.00016 -0.00007 -0.00013 0.00002 -0.00008 0.00009 -0.00002 -0.00010 0.00009 0.00005 0.00001 -0.00005 0.00006 -0.00006 0.00000 0.00021 -0.00022 0.00001 0.00009 -0.00004 -0.00005 -0.00003 0.00002 0.00001 -0.00006 0.00003 0.00003 0.00001 -0.00012 0.00011 0.00008 0.00006 -0.00014 0.00002 -0.00008 0.00005 -0.00001 -0.00001 0.00002 -0.00004 0.00007 -0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00010 0.00005 -0.00015 0.00006 0.00010 -0.00015 0.00000 0.00002 -0.00002 0.00003 -0.00005 0.00001 0.00008 -0.00010 0.00002 0.00001 -0.00003 0.00002 0.00004 -0.00005 0.00001 0.00002 0.00005 -0.00006 0.00000 0.00004 -0.00075 -0.00081 -0.00069 -0.00210 -0.00216 -0.00204 -0.00142 -0.00158 -0.00004 -0.00019 0.00006 -0.00004 0.00002 0.00000 -0.00064 -0.00056 -0.00055 -0.00047 -0.00058 -0.00051 -0.00042 -0.00044 -0.00046 -0.00048 -0.00054 -0.00057 0.00030 0.00026 0.00023 0.00019 -0.00022 -0.00033 -0.00014 -0.00025 0.00003 0.00021 0.00006 0.00024 -0.00008 -0.00013 -0.00010 -0.00016 -0.00020 -0.00011 -0.00017 -0.00007 -0.00002 0.00002 0.00009 0.00013 0.00000 0.00004 -0.00010 -0.00006 0.00014 0.00010 0.00010 0.00006 -0.00003 -0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00010 0.00011 0.00007 -0.00014 -0.00008 -0.00029 0.00005 -0.00002 -0.00013 -0.00019 0.00003 -0.00002 0.00009 0.00004 0.00001 0.00004 -0.00001 0.00002 -0.00012 -0.00006 -0.00005 0.00000 0.00008 0.00002 0.00013 0.00007 -0.00004 -0.00006 -0.00004 -0.00006 -0.00001 -0.00002 0.00020 0.00019 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00005 0.00001 -0.00003 0.00003 0.00007 0.00005 0.00009 3.46186 2.63948 1.91569 2.76743 2.63616 1.93439 2.61648 2.54491 2.90210 2.92803 2.09838 2.64849 2.71358 2.67465 2.67739 2.71513 2.64145 2.07187 2.71474 2.70467 2.70745 2.06964 2.70078 2.69736 2.67157 2.07605 2.66722 2.07075 2.64490 2.07093 2.67088 2.07106 2.67496 2.07110 2.65929 2.07241 2.66758 2.06564 2.07074 2.70633 2.06730 2.06974 2.66404 2.06763 2.65639 2.06773 1.82245 2.16277 2.03238 2.07393 2.05418 1.93672 1.99496 1.88638 1.91440 1.85754 1.86723 2.16238 2.07636 2.04376 2.09904 2.10428 2.07972 2.15517 2.01519 2.11282 2.15306 2.05178 2.07835 2.00857 2.16535 2.10926 2.05847 2.03088 2.19384 2.08898 2.10247 2.09173 2.07813 2.14321 2.06170 2.10598 2.08901 2.08818 2.09966 2.08255 2.10094 2.08760 2.08820 2.10738 2.09314 2.09440 2.09561 2.09985 2.09114 2.09219 2.11538 2.08510 2.08267 2.10715 2.10624 2.06939 2.08801 2.09737 2.09778 2.08762 2.11415 2.08141 2.14074 2.03838 2.10407 2.08066 2.10035 2.10216 2.08768 2.09546 2.09998 2.08360 2.08586 2.11371 -3.13406 0.00419 2.81870 -1.28855 0.78815 -0.50516 1.67078 -2.53570 -3.12651 -0.00395 0.20140 -2.95922 3.14005 0.00050 0.00009 3.14128 0.62450 -2.55794 -1.59631 1.50443 2.67275 -0.50970 2.36508 -0.79548 -1.73037 1.39226 0.27759 -2.88297 -0.03601 3.10909 -3.13746 0.00765 -3.10675 0.03463 -0.00325 3.13813 3.11785 -0.03106 -0.00504 3.12923 -3.11974 0.03021 0.00309 -3.13014 -0.00266 3.13696 3.13569 -0.00788 -0.00117 -3.13925 3.14063 0.00255 -3.14053 -0.00112 0.00322 -3.14056 0.00117 3.13927 -3.13802 0.00009 0.00116 -3.14084 3.14038 -0.00163 3.11593 -0.01725 -0.00752 -3.14071 -3.10852 0.06418 0.01421 -3.09628 0.00269 3.13486 -3.13159 0.00058 0.00120 -3.13720 3.13434 -0.00405 -0.00066 3.14104 3.14135 -0.00014 0.00164 3.13585 -3.13052 0.00368 -0.00358 -3.13778 3.13482 0.00061 -0.00403 -3.14038 3.12916 -0.00719 -0.00930 -3.13782 3.10183 -0.02669 0.00000 -3.14118 3.14149 0.00031 -3.13897 0.00931 -0.00263 -3.13753 -3.13759 -0.00270 -0.00911 3.12579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000019 0.008131 0.001597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.287557e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 25 25 26 8 39 5 13 28 10 23 6 7 27 8 9 14 15 10 12 29 11 12 16 30 19 20 17 31 18 32 22 33 21 34 21 35 24 36 25 37 38 23 40 41 26 42 26 43 1.8318 1.3966 1.0137 1.4645 1.3951 1.0236 1.3846 1.3467 1.5357 1.5496 1.1103 1.4015 1.4361 1.4154 1.4168 1.4368 1.3978 1.0964 1.4365 1.4313 1.4328 1.0952 1.4292 1.4274 1.4138 1.0986 1.4115 1.0958 1.3996 1.0959 1.4134 1.096 1.4156 1.096 1.4073 1.0967 1.4117 1.0931 1.0958 1.4322 1.094 1.0953 1.4098 1.0941 1.4057 1.0942 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 8 5 5 13 10 3 3 3 6 6 7 5 5 8 5 5 14 2 2 6 6 6 12 4 4 8 10 10 12 9 9 11 3 3 19 7 7 17 7 7 18 11 11 22 14 14 21 15 15 21 13 13 24 13 13 25 17 17 18 16 16 23 4 4 22 19 19 26 20 20 26 1 1 24 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 39 13 28 28 23 6 7 27 7 27 27 8 9 9 14 15 15 6 10 10 12 29 29 8 11 11 12 16 16 11 30 30 19 20 20 17 31 31 18 32 32 22 33 33 21 34 34 21 35 35 24 36 36 25 37 37 18 38 38 23 40 40 22 41 41 26 42 42 26 43 43 24 25 25 104.4272 123.9163 116.4558 118.8319 117.703 110.9643 114.3072 108.0765 109.6879 106.4353 106.9794 123.8924 118.9666 117.1019 120.2626 120.5696 119.159 123.4699 115.4745 121.0554 123.3561 117.5604 119.0835 115.0844 124.0644 120.8511 117.9449 116.3588 125.6961 119.6891 120.4698 119.8407 119.0639 122.7929 118.1347 120.6623 119.6956 119.6407 120.3025 119.322 120.3738 119.613 119.6411 120.746 119.9295 120.0004 120.0679 120.3119 119.8135 119.8743 121.1965 119.465 119.3368 120.7274 120.6728 118.5761 119.6339 120.1694 120.1953 119.6102 121.1346 119.2552 122.6506 116.7959 120.5535 119.2128 120.343 120.4435 119.6128 120.0637 120.3192 119.3806 119.508 121.1103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 39 39 13 13 13 28 28 28 5 5 28 28 23 23 10 10 3 3 7 7 27 27 3 3 6 6 27 27 5 5 9 9 5 5 8 8 5 5 15 15 5 5 14 14 2 2 6 6 6 6 29 29 4 4 8 8 10 10 16 16 10 10 12 12 3 3 20 20 3 3 19 19 7 7 31 31 7 7 32 32 11 11 33 33 14 14 34 34 15 15 35 35 13 13 36 36 13 13 37 37 16 16 40 40 19 19 42 42 20 20 43 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 8 8 5 5 5 5 5 5 13 13 13 13 10 10 23 23 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 26 26 26 6 10 6 7 27 6 7 27 19 20 19 20 8 11 22 41 8 9 8 9 8 9 14 15 14 15 14 15 2 10 2 10 12 29 12 29 17 31 17 31 18 32 18 32 4 11 4 11 11 30 11 30 12 16 12 16 9 30 9 30 22 33 22 33 24 36 24 36 25 37 25 37 21 34 21 34 21 35 21 35 23 40 23 40 18 38 18 38 17 38 17 38 26 42 26 42 26 43 26 43 4 41 4 41 1 25 1 25 1 24 1 -179.5688 0.238 161.5425 -73.782 45.1973 -28.8231 95.8524 -145.1683 -179.0546 -0.136 11.5412 -169.5402 179.9083 0.031 0.0036 179.9823 35.8181 -146.5271 -91.4304 86.2244 153.1705 -29.1747 135.5329 -45.5522 -99.1166 79.7982 15.9359 -165.1493 -2.081 178.1227 -179.7761 0.4275 -177.9912 2.0031 -0.1779 179.8164 178.6378 -1.7919 -0.2923 179.278 -178.7438 1.7383 0.183 -179.3349 -0.1406 179.7409 179.6712 -0.4472 -0.0657 -179.8672 179.94 0.1386 -179.9394 -0.0666 0.1901 -179.9371 0.0586 179.8614 -179.801 0.0017 0.068 -179.9567 179.9297 -0.095 178.5321 -0.9862 -0.437 -179.9553 -178.1093 3.685 0.8188 -177.3869 0.1511 179.6151 -179.4194 0.0446 0.0667 -179.7473 179.5795 -0.2345 -0.0386 179.9663 179.9863 -0.0087 0.1011 179.6745 -179.3625 0.2109 -0.2096 -179.7829 179.6043 0.031 -0.2287 -179.9271 179.2902 -0.4082 -0.5324 -179.7827 177.7103 -1.54 0.0009 -179.977 179.9961 0.0182 -179.8494 0.5362 -0.1514 -179.7658 -179.7728 -0.1589 -0.5244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 343.70119999999974 AuxInfo=1/0/N:21,17,18,22,14,15,16,12,24,25,19,20,9,23,7,11,26,13,6,5,10,8,1,4,3,2/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.2/rA:43ClONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s6;s4s8;s10;s9s11;s3;s7;s7;s11;s14;s15;s13;s13;s17s18;s16;s4s22;s19;s20;s1s24s25;s5;s3;s9;s12;s14;s15;s16;s17;s18;s19;s20;s21;s2;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.417394 0.000000 5.920537 2.809812 0.000000 11.058161 2.783204 5.255696 0.000000 6.846538 2.909541 1.487713 5.004565 0.000000 8.244887 2.374497 2.465819 3.711149 1.518777 0.000000 7.058316 3.352986 2.522992 5.537363 1.525283 2.489263 0.000000 8.913627 1.370326 3.005866 2.432336 2.572324 1.387178 3.265757 0.000000 9.116947 3.667005 3.637900 4.197049 2.518933 1.427318 3.401611 2.412801 0.000000 10.301362 2.435720 4.387560 1.390632 3.893681 2.467609 4.548373 1.444030 2.807346 0.000000 10.986916 3.718495 5.127687 2.465356 4.370854 2.854967 5.091832 2.468155 2.427872 1.418725 0.000000 10.420251 4.183189 4.800326 3.744941 3.806000 2.453307 4.595879 2.812887 1.374144 2.450461 1.424791 0.000000 4.511949 4.058290 1.413575 6.625948 2.514826 3.792746 3.143198 4.406419 4.844916 5.799144 6.519243 6.089784 0.000000 7.300150 4.709147 3.652794 6.664791 2.523837 3.456027 1.402396 4.437415 3.920730 5.579810 5.861607 5.117403 3.979964 0.000000 7.425284 3.018423 3.058316 5.325748 2.551390 3.184512 1.400722 3.399259 4.316692 4.640948 5.470396 5.313813 3.649279 2.423199 0.000000 12.378559 4.872955 6.516446 2.831131 5.804576 4.287831 6.477425 3.762816 3.761191 2.437243 1.434022 2.519403 7.914797 7.203559 6.767799 0.000000 7.870732 5.560921 4.819926 7.471936 3.814800 4.647117 2.426198 5.436925 5.118991 6.510698 6.837760 6.191889 5.015093 1.397771 2.796141 8.101920 0.000000 7.984152 4.228450 4.386169 6.309775 3.832671 4.449691 2.424785 4.630666 5.428662 5.728981 6.507450 6.356222 4.755521 2.795626 1.397520 7.719300 2.419759 0.000000 3.990480 4.551312 2.424453 7.154079 3.780674 4.882555 4.323461 5.201613 6.038379 6.548949 7.435120 7.190424 1.418947 5.246154 4.483403 8.771368 6.135801 5.496811 0.000000 3.993508 5.190480 2.477981 7.677170 2.956781 4.409778 3.349285 5.320445 5.190559 6.696627 7.213287 6.532923 1.413090 3.677434 4.151690 8.635925 4.666168 5.045954 2.447713 0.000000 8.195424 5.367413 5.118774 7.319729 4.328529 5.055408 2.803452 5.520370 5.769909 6.578774 7.127522 6.744927 5.343467 2.423429 2.423588 8.339726 1.398418 1.398427 6.245513 5.267866 0.000000 12.993946 5.029735 7.103844 2.430838 6.572381 5.073198 7.179025 4.208975 4.851375 2.764960 2.424454 3.750269 8.514812 8.045780 7.229927 1.370323 8.867261 8.137041 9.210317 9.391456 8.912491 0.000000 12.337952 4.111022 6.514072 1.327938 6.189432 4.796848 6.729264 3.640063 4.990685 2.330775 2.780941 4.203308 7.898814 7.767642 6.554105 2.421669 8.545067 7.462306 8.436103 8.919347 8.411506 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2.931360 2.655650 3.970808 4.006670 4.983846 4.948725 2.070971 4.242827 3.026391 6.302561 5.281666 4.365553 2.565246 3.348720 5.333774 6.701735 5.939355 3.949295 4.497482 4.716580 2.985702 0.000000 8.845968 4.536958 3.883314 5.289491 2.669235 2.167123 3.496837 3.392981 1.092695 3.900006 3.419282 2.138140 4.866499 3.667173 4.658103 4.653063 4.910224 5.688196 6.172491 4.912786 5.796476 5.833503 6.063804 7.247604 6.215319 7.249674 2.250534 4.454333 0.000000 11.137474 5.271823 5.717665 4.629249 4.664475 3.441052 5.421340 3.901531 2.145634 3.432109 2.171556 1.088650 6.938393 5.737184 6.238510 2.755399 6.778340 7.208382 8.090700 7.242119 7.451173 4.114481 4.863567 9.298272 8.574850 9.496607 4.589861 5.955878 2.472940 0.000000 7.316067 5.306420 3.918216 7.109032 2.722477 3.629953 2.166960 4.828299 3.764147 5.898289 5.962793 4.994695 4.183861 1.088076 3.413029 7.294516 2.152879 3.883662 5.549309 3.627545 3.405451 8.275731 8.153517 6.286738 4.684129 5.909653 2.314782 4.680227 3.219020 5.457927 0.000000 7.544920 2.195319 2.867942 4.668805 2.762369 3.145462 2.164056 2.955206 4.459272 4.191752 5.245031 5.335335 3.608988 3.414050 1.092100 6.494541 3.888176 2.160493 4.195447 4.450630 3.412133 6.788800 5.945160 5.366320 5.567910 5.941480 3.833862 2.474662 4.997637 6.351057 4.318263 0.000000 13.007265 5.841891 7.234527 3.921526 6.417377 4.934832 7.103502 4.642470 4.123207 3.425088 2.180469 2.758227 8.601847 7.674576 7.529178 1.090440 8.575753 8.447823 9.538777 9.203437 8.935459 2.151455 3.427319 10.860121 10.570382 11.311243 6.666920 7.133688 4.835442 2.545410 7.639141 7.363105 0.000000 8.296423 6.606095 5.732226 8.410903 4.680461 5.502336 3.411775 6.386810 5.776563 7.397706 7.584409 6.818211 5.829540 2.157381 3.884733 8.807866 1.088592 3.406796 6.978996 5.269179 2.159163 9.649070 9.430809 7.555850 6.016647 7.118344 4.643584 6.278153 5.409819 7.272858 2.475459 4.976761 9.182441 0.000000 8.487559 4.519045 5.074614 6.498515 4.706378 5.203599 3.410058 5.132381 6.259382 6.139383 7.047874 7.081964 5.428789 3.884401 2.156824 8.172969 3.407068 1.088776 5.956447 5.859407 2.159485 8.425950 7.621317 6.803047 6.717911 7.135594 5.559029 4.866716 6.628724 7.974689 4.972437 2.483542 8.968489 4.307023 0.000000 4.847759 4.120432 2.643614 6.632294 4.093459 4.929263 4.687722 4.956469 6.178765 6.216033 7.235867 7.197932 2.178842 5.798510 4.623914 8.496572 6.674940 5.684134 1.087314 3.434820 6.626806 8.785559 7.897068 2.148319 3.898697 3.392711 4.632185 2.354882 6.491302 8.159727 6.202387 4.083288 9.338560 7.602902 6.000909 0.000000 4.846421 5.299570 2.738822 7.607516 2.639067 4.073498 2.955348 5.184205 4.626996 6.498704 6.837232 5.996281 2.176751 2.966314 4.036647 8.258071 4.045897 4.882531 3.437392 1.086630 4.888657 9.129623 8.797519 3.901113 2.147571 3.391426 2.066831 3.716202 4.181345 6.608711 2.685529 4.537631 8.733242 4.541155 5.824114 4.340943 0.000000 8.836187 6.314129 6.174719 8.169069 5.416689 6.108808 3.891637 6.512416 6.780578 7.503864 8.045047 7.695280 6.325798 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2.806618 5.895990 3.729984 8.352441 4.993206 6.172397 5.611883 6.513897 7.309673 7.849992 8.775874 8.509701 2.471146 6.447349 5.825864 10.090250 7.353721 6.810007 1.407257 2.831755 7.518604 10.478950 9.648869 0.000000 2.805049 6.469200 3.758614 8.892405 4.396176 5.850212 4.711024 6.668442 6.694118 8.055455 8.686804 8.050982 2.467648 5.034460 5.303428 10.098257 5.867951 6.095849 2.823052 1.411650 6.355048 10.773965 10.189834 2.451823 0.000000 1.831834 6.739483 4.229878 9.214828 5.213645 6.570198 5.659057 7.166847 7.558530 8.545277 9.326377 8.856100 2.835618 6.205040 6.041618 10.699319 7.032486 6.883887 2.429899 2.435138 7.344965 11.236655 10.521098 1.409787 1.405716 0.000000 6.805891 4.019215 2.094389 5.757838 1.110314 2.134521 2.153780 3.409215 2.618223 4.579986 4.836726 4.001657 2.725223 2.611262 3.442518 6.255164 4.018909 4.599026 4.087444 2.761307 4.833085 7.154963 6.904097 5.093970 4.105054 5.085552 0.000000 6.597619 1.968346 1.023603 4.443071 2.127915 2.587316 3.105310 2.536511 3.972288 3.891890 4.943426 4.953108 2.090767 4.433337 3.260844 6.235332 5.533438 4.641466 2.615609 3.383068 5.621122 6.578965 5.770352 4.016822 4.554971 4.792258 2.944832 0.000000 9.113393 4.625730 4.013836 5.274107 2.712986 2.172864 3.337964 3.404733 1.096378 3.893671 3.437198 2.155394 4.987876 3.371182 4.533550 4.695713 4.571299 5.483352 6.267825 5.102272 5.503492 5.881861 6.086980 7.372337 6.409964 7.418242 2.354418 4.497117 0.000000 11.375261 5.332831 5.850481 4.670170 4.729690 3.480994 5.338513 3.939269 2.169312 3.455965 2.192730 1.095220 7.039689 5.504899 6.196323 2.820344 6.468795 7.065710 8.151225 7.420856 7.189987 4.204497 4.936029 9.383037 8.755870 9.636974 4.674955 5.977722 2.486135 0.000000 7.786580 5.563339 3.994213 7.111058 2.767563 3.587726 2.179655 4.873915 3.570436 5.877503 5.872344 4.815312 4.406170 1.098594 3.438779 7.206440 2.177577 3.917243 5.829615 3.875496 3.440745 8.239308 8.159570 6.628401 4.997151 6.265841 2.355316 4.820870 2.904171 5.202927 0.000000 7.675961 2.756424 2.788016 4.974161 2.767783 3.282073 2.174562 3.262926 4.515040 4.477683 5.464506 5.457873 3.590340 3.433369 1.095774 6.705672 3.922541 2.181051 4.354761 4.296778 3.446701 7.033421 6.239013 5.506794 5.465695 5.971395 3.800453 2.674077 4.971161 6.433145 4.341274 0.000000 13.207813 5.833118 7.347474 3.947342 6.516492 5.008595 7.141673 4.679162 4.200484 3.441168 2.192463 2.817715 8.675096 7.605389 7.616553 1.095893 8.455761 8.464863 9.548451 9.371873 8.856709 2.174449 3.449438 10.890053 10.736436 11.416065 6.772381 7.116159 4.924889 2.647397 7.544771 7.559619 0.000000 8.985204 7.020417 5.830975 8.527742 4.750373 5.497894 3.449034 6.522343 5.546919 7.444145 7.482303 6.572422 6.142445 2.179288 3.922738 8.691287 1.095969 3.440335 7.455789 5.527332 2.179681 9.632831 9.523524 8.128775 6.408863 7.658966 4.699356 6.529612 5.032833 6.893475 2.505070 5.018453 9.005660 0.000000 8.889508 5.091193 5.081324 6.847979 4.751088 5.304559 3.444201 5.425362 6.199388 6.397462 7.168276 7.059054 5.586216 3.914659 2.175217 8.282459 3.438705 1.095983 6.368925 5.830875 2.179561 8.625034 7.940161 7.242988 6.780911 7.420006 5.567699 5.151702 6.453023 7.866320 5.013198 2.510425 9.020262 4.346586 0.000000 4.973459 4.022341 2.659619 6.385348 4.123938 4.897741 4.968921 4.848051 6.187421 6.081980 7.173024 7.195590 2.187987 6.149210 5.004799 8.390236 7.159469 6.198424 1.096676 3.446528 7.183608 8.601308 7.659513 2.166871 3.919693 3.422184 4.581728 2.403010 6.553452 8.176058 6.470090 4.371810 9.284451 8.102314 6.548986 0.000000 4.964322 5.377912 2.751276 7.592529 2.677852 4.163613 2.850212 5.230604 4.826359 6.567422 7.008367 6.221000 2.196407 2.985734 3.814566 8.438326 4.016059 4.661191 3.451055 1.093104 4.751253 9.254184 8.840554 3.924096 2.159589 3.416398 2.239317 3.754562 4.438755 6.864967 2.861229 4.262434 8.994154 4.579674 5.564474 4.365202 0.000000 9.490117 6.843633 6.246451 8.423048 5.485917 6.158860 3.936561 6.741506 6.609420 7.659775 8.031370 7.522675 6.612144 3.441807 3.444871 9.161764 2.180625 2.182855 7.680182 6.335283 1.095794 9.803370 9.433511 8.393911 7.189163 8.165490 5.907187 6.660958 6.481530 8.062179 4.346709 4.352485 9.663891 2.513197 2.512590 8.140559 5.696203 0.000000 9.375384 1.013709 3.753874 1.960248 4.010819 3.239195 4.639410 1.919265 4.333967 2.288987 3.724656 4.545266 4.968721 5.954413 4.334706 4.574237 6.826712 5.466766 5.286273 6.207635 6.621279 4.389492 3.247175 6.669179 7.423614 7.608831 4.973063 2.882200 5.321637 5.618072 6.481114 3.510295 5.642489 7.855261 5.657373 4.664408 6.389587 7.534411 0.000000 14.109333 5.969024 8.184812 3.408102 7.695518 6.182159 8.319674 5.290403 5.894486 3.855998 3.450720 4.714568 9.542890 9.084833 8.430615 2.176948 9.875600 9.275727 10.142116 10.513012 9.965306 1.093975 2.186156 11.529082 11.858549 12.308186 8.221070 7.649966 6.845936 4.954969 9.255204 8.075042 2.525527 10.591272 9.578237 9.622264 10.337610 10.736738 5.367023 0.000000 12.895387 4.542263 7.161254 2.083979 7.056512 5.742307 7.667458 4.464528 6.060788 3.320551 3.910396 5.335258 8.454552 8.732072 7.461058 3.442500 9.511203 8.356673 8.790817 9.630755 9.342155 2.201253 1.095260 10.165488 10.902711 11.130394 7.826302 6.391242 7.148071 6.023374 9.121923 6.822564 4.361140 10.407983 8.465085 8.093684 9.670481 10.129501 3.662964 2.523598 0.000000 2.936404 6.480720 4.608235 8.878733 5.953449 7.035288 6.597304 7.229233 8.213822 8.511846 9.512747 9.353673 3.462161 7.494512 6.696454 10.774468 8.373379 7.661926 2.175593 3.925889 8.451789 11.059206 10.148876 1.094144 3.442036 2.178944 6.111203 4.719590 8.344369 10.253902 7.707977 6.263006 11.613199 9.170201 7.993485 2.497337 5.018118 9.298456 7.150382 12.082080 10.574481 0.000000 2.933223 7.385859 4.649674 9.764413 5.051515 6.530743 5.198547 7.475466 7.227108 8.846699 9.368977 8.606969 3.457977 5.234746 5.872851 10.790123 5.937936 6.503694 3.917203 2.176608 6.538733 11.552375 11.047086 3.441837 1.094197 2.173995 4.609992 5.517920 6.794916 9.222213 5.080484 6.194785 11.359831 6.304258 7.233006 5.013844 2.482829 7.287082 8.364092 12.636405 11.804891 4.343606 0.000000 0.3129559 0.0940646 0.0811721 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= 281 282 282 282 282 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18915 NPrTT= 96737 LenC2= 15714 LenP2D= 48979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.30D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 278 278 278 278 278 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1491.51426736882 -1491.62166226664 -0.107394897820 -1491.81516962833 -0.193507361692 -1491.81888972228 -0.003720093952 -1491.86651016070 -0.047620438413 -1491.86908531362 -0.002575152918 -1491.86923132070 -0.000146007086 -1491.86926196264 -0.000030641934 -1491.86927081713 -0.000008854497 -1491.86934162176 -0.000070804628 -1491.86935405549 -0.000012433732 -1491.86935099802 0.000003057477 -1491.86935454629 -0.000003548279 -1491.86935464536 -0.000000099067 -1491.86935464613 -0.000000000766 -1491.86935464624 -0.000000000115 -1491.86935464626 -0.000000000014 -1491.86935464626 -0.000000000002 -1491.86935465 18 1.486332849558e+03 -7.979746384309e+03 2.758547996188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 402653184 MDV= 402465459 LenX= 402465459 LenY= 402373814 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.67395006e+00 -4.85036862e-01 -1.20522792e-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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.047603798 0.007599879 -0.002959391 -0.002192737 0.011302838 0.028065507 -0.004440058 -0.009061358 0.001868922 -0.022152559 -0.002115441 0.002943793 -0.008075574 0.014245187 -0.004404906 -0.002680358 -0.001991025 -0.017536812 -0.001688282 0.004300519 -0.010228750 0.015249448 0.002012383 -0.002673794 -0.011834269 -0.001937172 0.000544145 -0.007488941 0.001951830 0.010622334 0.006785674 -0.002327488 -0.010344354 0.016664470 0.000643211 -0.003893328 0.019125974 0.005814630 0.001926754 -0.000243909 -0.001043427 -0.002487901 0.001782740 0.005796069 0.010197880 -0.011034198 -0.006028510 -0.015210049 -0.002467139 -0.008596334 -0.006051072 0.001153248 0.000193077 0.008018956 0.003676842 -0.002152631 -0.001433250 0.006515639 -0.002685992 -0.001034599 -0.002384679 -0.009826708 0.003692801 0.008445577 0.006746064 0.018480173 0.014835888 0.002291254 0.000633305 -0.002614762 0.003916064 0.005357936 -0.003188027 -0.002978272 -0.003863991 0.022748511 -0.004001422 0.000496481 0.007597789 -0.001268696 0.012999587 0.001466197 0.000581722 -0.002826705 -0.001247615 -0.000439130 -0.001592396 0.002105536 -0.000912058 -0.004334396 -0.000368051 0.001871733 -0.006386537 -0.001041901 0.000352004 -0.000371654 0.002153077 -0.000617482 -0.003027015 -0.001744788 -0.004043969 -0.002735777 0.000278099 -0.000627299 0.004860714 0.004107798 0.002819813 0.003437028 0.000471869 -0.002782316 -0.002596132 -0.001335901 -0.004730515 0.002032960 0.001367502 -0.002972558 -0.009874729 0.003889625 0.000557086 0.000139537 -0.000910924 -0.000259475 -0.000433881 -0.001741201 0.001586423 0.001532156 -0.001941831 -0.001182510 -0.001549550 0.047603798 0.008267432 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1491.88641660248 -1491.88646415968 -0.000047557197 -1491.88646353752 0.000000622152 -1491.88646437754 -0.000000840011 -1491.88646442215 -0.000000044611 -1491.88646443387 -0.000000011719 -1491.88646443451 -0.000000000641 -1491.88646443462 -0.000000000116 -1491.88646443453 0.000000000088 -1491.88646443 9 1.485372887020e+03 -7.919841125261e+03 2.729057361461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 402653184 MDV= 402465459 LenX= 402465459 LenY= 402373814 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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0.04524 0.21294 1.17433 0.81386 0.74763 0.43231 0.89630 0.81497 0.88780 -0.16953 0.13855 -0.15585 1.17443 0.81389 0.75562 0.39499 0.77038 0.88584 0.91620 0.19480 -0.15300 -0.27890 1.17438 0.81370 0.76395 0.38564 0.91362 0.82858 0.80645 0.07554 0.15629 0.03851 1.17439 0.81397 0.75185 0.57403 0.92804 0.78517 0.89371 0.11340 0.21910 0.15701 1.17427 0.81375 0.75330 0.42588 0.91567 0.82356 0.86994 0.03359 0.20561 0.08774 1.17433 0.81386 0.75742 0.42058 0.91935 0.80373 0.89395 -0.16297 0.11562 -0.22551 1.17433 0.81404 0.74574 0.56876 0.91964 0.80800 0.89992 0.16850 0.22274 0.13985 1.17440 0.81414 0.76924 0.29018 0.83885 0.88157 0.85142 -0.07504 -0.06883 0.04410 1.17438 0.81405 0.75039 0.55604 0.77505 0.91331 0.92809 0.25011 0.06159 0.20962 1.17438 0.81400 0.75207 0.56562 0.76096 0.93094 0.92314 0.22385 0.10789 0.11153 1.17442 0.81400 0.75830 0.54176 0.92126 0.76723 0.91074 0.06447 0.20738 0.16800 1.17442 0.81414 0.75521 0.52423 0.76152 0.91948 0.92289 0.24166 0.09442 0.02040 1.17442 0.81413 0.75551 0.52837 0.75679 0.90799 0.93829 0.23525 -0.01702 0.13972 1.17432 0.81415 0.74551 0.54492 0.91168 0.86517 0.85441 0.14343 0.15640 0.22501 1.17431 0.81414 0.74783 0.51826 0.90001 0.88681 0.85028 0.03655 0.19499 0.22543 1.17442 0.81417 0.75535 0.53827 0.76161 0.92790 0.91210 0.23720 0.12797 -0.00726 1.17439 0.81416 0.75578 0.51647 0.94203 0.78984 0.88265 0.14468 0.18914 -0.02922 1.17443 0.81416 0.77031 0.50024 0.86914 0.78700 0.92378 0.15331 0.20510 0.17600 1.17439 0.81411 0.75427 0.51062 0.90566 0.87502 0.83319 -0.00543 0.17264 0.15517 1.17439 0.81407 0.75205 0.53094 0.91888 0.85892 0.83610 0.06908 0.08172 0.17666 1.17445 0.81405 0.74397 0.64819 0.74124 0.90540 0.89759 -0.03296 0.08965 0.14293 0.51475 0.25114 0.48374 0.15287 0.51554 0.25460 0.51400 0.24792 0.51644 0.26378 0.51320 0.23329 0.51391 0.23267 0.51620 0.25915 0.51598 0.25928 0.51494 0.25877 0.51817 0.23349 0.51585 0.25578 0.44818 0.16138 0.51286 0.25286 0.51608 0.23305 0.51267 0.24112 0.51288 0.24227 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 Cl O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.089244 -0.483359 -0.478417 -0.131812 -0.419085 0.419638 0.525758 0.043332 -0.410667 -0.103325 0.489635 -0.461506 0.479958 -0.432642 -0.364371 -0.327568 -0.228370 -0.233445 -0.434994 -0.348602 -0.241729 -0.179923 -0.373466 -0.189634 -0.212805 -0.124524 0.234112 0.363382 0.229857 0.238080 0.219780 0.253509 0.253418 0.224648 0.224737 0.226287 0.248344 0.228365 0.390442 0.234272 0.250870 0.246215 0.244849 0.00000 3.20380233e+00 -6.57393858e-01 -3.00006588e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.1433 -1.6709 -0.7625 8.3478 -161.8663 -154.0056 -145.7017 15.8711 -2.7898 9.3616 -8.0084 -0.1478 8.1562 15.8711 -2.7898 9.3616 577.4815 -84.8942 9.2730 46.0762 -39.7638 -2.7794 69.6441 -32.3434 30.0160 -5.4424 -12845.3428 -3285.3347 -1125.4719 1058.7897 -173.9631 487.5167 12.0417 -153.3430 6.3751 -2845.3422 -2219.0785 -722.8673 181.3390 -78.9638 162.2435 0 -1491.8864644 8.65E-9 3.131E-5 -5.9540528,-0.1098562,6.063909,11.7998008,-2.0741745,6.960101 C01 [X(C22H17Cl1N2O1)] 3.2038023 -0.6573939 -0.3000066 @ -0.000024490 0.000009427 -0.000002173 -0.000033317 0.000052686 0.000114553 -0.000109335 0.000014941 -0.000036044 -0.000039163 0.000027178 0.000043417 0.000004900 -0.000047270 0.000091742 0.000007856 -0.000050904 -0.000103923 0.000009813 0.000020780 -0.000036874 0.000069323 -0.000035145 -0.000110434 -0.000022335 0.000032375 0.000068951 -0.000025751 -0.000014632 0.000010690 0.000035665 -0.000001953 -0.000020737 0.000017550 0.000003769 0.000015587 0.000115825 -0.000007057 0.000015036 -0.000013516 -0.000002522 0.000035207 -0.000002471 -0.000007982 -0.000003919 -0.000020735 -0.000008082 -0.000009860 0.000007108 0.000000393 0.000007221 -0.000004685 -0.000002951 -0.000016003 -0.000025198 -0.000024477 -0.000019147 -0.000004901 0.000015825 0.000010990 0.000000465 0.000014630 -0.000001014 -0.000020207 0.000002685 0.000022866 0.000051990 -0.000016449 -0.000057841 0.000004345 -0.000014181 -0.000015370 0.000028438 0.000007422 0.000012323 0.000025311 0.000004819 0.000009411 -0.000014676 -0.000007056 -0.000077358 -0.000004270 -0.000003426 0.000029169 0.000001102 -0.000010980 0.000002559 -0.000018799 -0.000004055 0.000002521 0.000009236 0.000006507 0.000002207 0.000003671 0.000008857 -0.000000345 0.000002983 0.000000912 0.000006496 -0.000000421 0.000008997 0.000007953 0.000000572 0.000001538 -0.000003492 -0.000013937 0.000006725 -0.000003068 -0.000010111 0.000009152 -0.000008393 -0.000001976 0.000008818 0.000003375 0.000017863 0.000003841 0.000015830 -0.000006027 -0.000003265 -0.000004937 -0.000007548 -0.000000549 0.000003824 0.000003796 0.000000761 -0.000001229 0.000006054 -0.000000104 0.000000229 343.70119999999974 AuxInfo=1/0/N:21,17,18,22,14,15,16,12,24,25,19,20,9,23,7,11,26,13,6,5,10,8,1,4,3,2/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.2/rA:43ClONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s6;s4s8;s10;s9s11;s3;s7;s7;s11;s14;s15;s13;s13;s17s18;s16;s4s22;s19;s20;s1s24s25;s5;s3;s9;s12;s14;s15;s16;s17;s18;s19;s20;s21;s2;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000256752 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H17ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.70119999999974 0 1 AuxInfo=1/0/N:21,17,18,22,14,15,16,12,24,25,19,20,9,23,7,11,26,13,6,5,10,8,1,4,3,2/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.2/rA:43ClONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s6;s4s8;s10;s9s11;s3;s7;s7;s11;s14;s15;s13;s13;s17s18;s16;s4s22;s19;s20;s1s24s25;s5;s3;s9;s12;s14;s15;s16;s17;s18;s19;s20;s21;s2;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17648.inp" -scrdir="/scratch/" chk=000256752-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256752 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000049 0.068400 0.022274 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.540615e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2213.5244281415 302 704 302 94 94 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 43 43 43 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 0 343.70119999999974 AuxInfo=1/0/N:21,17,18,22,14,15,16,12,24,25,19,20,9,23,7,11,26,13,6,5,10,8,1,4,3,2/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.2/rA:43ClONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s6;s4s8;s10;s9s11;s3;s7;s7;s11;s14;s15;s13;s13;s17s18;s16;s4s22;s19;s20;s1s24s25;s5;s3;s9;s12;s14;s15;s16;s17;s18;s19;s20;s21;s2;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.533679 0.000000 6.061586 2.772725 0.000000 11.012498 2.624491 5.137309 0.000000 7.012540 3.030388 1.464450 4.972577 0.000000 8.386678 2.464450 2.472335 3.683680 1.535740 0.000000 7.371569 3.707444 2.532566 5.639830 1.549551 2.522504 0.000000 8.995261 1.396605 2.952266 2.380788 2.592873 1.401468 3.410016 0.000000 9.326756 3.735789 3.729101 4.178353 2.560665 1.436078 3.323593 2.420791 0.000000 10.367229 2.396052 4.357580 1.384551 3.907806 2.471042 4.642317 1.436804 2.797326 0.000000 11.138070 3.730481 5.190590 2.491740 4.430047 2.896644 5.134937 2.498991 2.446257 1.436541 0.000000 10.633396 4.237622 4.910462 3.758342 3.872601 2.494710 4.560809 2.844244 1.397793 2.457489 1.431275 0.000000 4.667451 4.029802 1.395083 6.470017 2.524047 3.787318 3.274123 4.342152 4.913596 5.737222 6.543710 6.167612 0.000000 7.776627 5.050208 3.717078 6.735569 2.571984 3.446056 1.415403 4.543564 3.744268 5.617849 5.812901 4.964050 4.210172 0.000000 7.716104 3.521072 3.040224 5.556781 2.577141 3.274808 1.416829 3.647199 4.283508 4.841692 5.588110 5.328362 3.752709 2.442326 0.000000 12.506845 4.830586 6.567263 2.851484 5.860240 4.325552 6.516862 3.772268 3.796511 2.438061 1.432767 2.548423 7.923001 7.152582 6.876217 0.000000 8.474879 5.989830 4.900396 7.609276 3.877511 4.656168 2.458255 5.591484 4.918654 6.584794 6.777773 5.994996 5.298299 1.413752 2.826800 8.031118 0.000000 8.414966 4.766659 4.403507 6.585354 3.876247 4.527196 2.453087 4.886988 5.338440 5.933341 6.583999 6.298422 4.937056 2.818688 1.411450 7.784476 2.445400 0.000000 4.117001 4.496777 2.434349 6.952512 3.810668 4.869456 4.564860 5.121112 6.080006 6.453453 7.417325 7.230186 1.429205 5.582486 4.769109 8.721961 6.585768 5.906362 0.000000 4.122370 5.222623 2.478042 7.589907 2.985335 4.453009 3.393354 5.314134 5.324147 6.699764 7.310424 6.683887 1.427383 3.862976 4.108880 8.729779 4.867264 5.059887 2.450303 0.000000 8.777670 5.874579 5.180468 7.544855 4.390127 5.101278 2.840773 5.736967 5.609816 6.723861 7.123950 6.594794 5.606872 2.447502 2.452096 8.321690 1.413385 1.415552 6.728777 5.391887 0.000000 13.043626 4.924509 7.097361 2.438390 6.607461 5.100031 7.252293 4.198563 4.889280 2.763084 2.448184 3.797260 8.460407 8.054497 7.386338 1.399626 8.885752 8.283022 9.088416 9.424951 8.991732 0.000000 12.314512 3.970118 6.443193 1.346668 6.194101 4.803675 6.836777 3.616769 5.007606 2.337541 2.815245 4.241190 7.780280 7.834793 6.772665 2.447639 8.661864 7.711779 8.255133 8.878710 8.607879 1.432179 0.000000 2.806618 5.895990 3.729984 8.352441 4.993205 6.172397 5.611883 6.513896 7.309673 7.849992 8.775874 8.509700 2.471146 6.447348 5.825863 10.090250 7.353720 6.810006 1.407257 2.831755 7.518604 10.478950 9.648868 0.000000 2.805048 6.469200 3.758615 8.892406 4.396176 5.850212 4.711025 6.668442 6.694119 8.055455 8.686805 8.050982 2.467648 5.034461 5.303428 10.098258 5.867952 6.095849 2.823052 1.411651 6.355048 10.773966 10.189834 2.451823 0.000000 1.831834 6.739483 4.229879 9.214828 5.213645 6.570198 5.659058 7.166847 7.558531 8.545277 9.326377 8.856100 2.835618 6.205041 6.041618 10.699320 7.032486 6.883887 2.429899 2.435139 7.344966 11.236656 10.521098 1.409787 1.405716 0.000000 6.805892 4.019215 2.094389 5.757838 1.110314 2.134520 2.153780 3.409215 2.618222 4.579986 4.836726 4.001656 2.725224 2.611262 3.442518 6.255164 4.018908 4.599025 4.087444 2.761307 4.833085 7.154963 6.904096 5.093970 4.105055 5.085553 0.000000 6.597619 1.968346 1.023603 4.443071 2.127915 2.587316 3.105311 2.536511 3.972288 3.891890 4.943426 4.953108 2.090767 4.433337 3.260844 6.235332 5.533438 4.641466 2.615609 3.383068 5.621123 6.578965 5.770352 4.016821 4.554972 4.792258 2.944833 0.000000 9.113393 4.625730 4.013835 5.274107 2.712986 2.172864 3.337964 3.404733 1.096377 3.893671 3.437198 2.155394 4.987876 3.371182 4.533551 4.695712 4.571299 5.483352 6.267825 5.102272 5.503492 5.881862 6.086979 7.372337 6.409964 7.418242 2.354417 4.497117 0.000000 11.375261 5.332831 5.850480 4.670170 4.729690 3.480994 5.338513 3.939270 2.169312 3.455966 2.192730 1.095221 7.039689 5.504899 6.196324 2.820345 6.468794 7.065710 8.151225 7.420856 7.189987 4.204497 4.936029 9.383036 8.755870 9.636974 4.674955 5.977722 2.486135 0.000000 7.786580 5.563339 3.994213 7.111058 2.767563 3.587725 2.179656 4.873915 3.570436 5.877503 5.872344 4.815311 4.406170 1.098595 3.438780 7.206440 2.177577 3.917243 5.829615 3.875496 3.440746 8.239309 8.159570 6.628401 4.997152 6.265841 2.355315 4.820870 2.904170 5.202927 0.000000 7.675961 2.756423 2.788015 4.974161 2.767783 3.282073 2.174561 3.262925 4.515039 4.477683 5.464506 5.457872 3.590340 3.433368 1.095773 6.705672 3.922540 2.181051 4.354761 4.296778 3.446701 7.033421 6.239013 5.506793 5.465695 5.971395 3.800452 2.674077 4.971160 6.433145 4.341274 0.000000 13.207812 5.833118 7.347473 3.947342 6.516492 5.008595 7.141673 4.679163 4.200484 3.441167 2.192462 2.817715 8.675096 7.605390 7.616553 1.095892 8.455760 8.464863 9.548451 9.371873 8.856708 2.174449 3.449438 10.890052 10.736436 11.416065 6.772381 7.116159 4.924888 2.647397 7.544770 7.559618 0.000000 8.985203 7.020417 5.830975 8.527743 4.750373 5.497894 3.449035 6.522343 5.546919 7.444145 7.482304 6.572423 6.142445 2.179288 3.922738 8.691288 1.095970 3.440335 7.455789 5.527332 2.179681 9.632832 9.523524 8.128775 6.408863 7.658966 4.699356 6.529613 5.032833 6.893475 2.505071 5.018453 9.005661 0.000000 8.889507 5.091193 5.081323 6.847979 4.751088 5.304559 3.444200 5.425362 6.199387 6.397462 7.168276 7.059053 5.586216 3.914658 2.175216 8.282460 3.438704 1.095983 6.368924 5.830875 2.179561 8.625034 7.940161 7.242987 6.780911 7.420006 5.567698 5.151702 6.453022 7.866320 5.013198 2.510424 9.020262 4.346586 0.000000 4.973459 4.022341 2.659620 6.385348 4.123938 4.897741 4.968921 4.848051 6.187422 6.081980 7.173025 7.195589 2.187988 6.149210 5.004799 8.390236 7.159469 6.198425 1.096677 3.446528 7.183609 8.601309 7.659513 2.166871 3.919693 3.422184 4.581729 2.403010 6.553452 8.176058 6.470091 4.371810 9.284451 8.102315 6.548986 0.000000 4.964321 5.377912 2.751276 7.592530 2.677852 4.163613 2.850213 5.230604 4.826359 6.567422 7.008367 6.221000 2.196407 2.985735 3.814566 8.438326 4.016059 4.661191 3.451054 1.093103 4.751254 9.254185 8.840554 3.924095 2.159589 3.416398 2.239317 3.754562 4.438756 6.864967 2.861230 4.262434 8.994154 4.579675 5.564473 4.365202 0.000000 9.490117 6.843633 6.246450 8.423048 5.485917 6.158859 3.936561 6.741505 6.609419 7.659775 8.031370 7.522674 6.612144 3.441807 3.444871 9.161764 2.180625 2.182855 7.680182 6.335283 1.095794 9.803370 9.433511 8.393910 7.189163 8.165490 5.907186 6.660958 6.481530 8.062179 4.346709 4.352485 9.663890 2.513197 2.512589 8.140559 5.696204 0.000000 9.375384 1.013709 3.753874 1.960247 4.010819 3.239196 4.639410 1.919265 4.333967 2.288987 3.724656 4.545265 4.968722 5.954413 4.334707 4.574237 6.826711 5.466766 5.286274 6.207635 6.621280 4.389492 3.247174 6.669179 7.423614 7.608832 4.973063 2.882200 5.321637 5.618072 6.481114 3.510296 5.642488 7.855262 5.657373 4.664409 6.389587 7.534411 0.000000 14.109332 5.969023 8.184811 3.408101 7.695518 6.182159 8.319673 5.290403 5.894485 3.855998 3.450719 4.714568 9.542890 9.084833 8.430615 2.176947 9.875599 9.275727 10.142115 10.513012 9.965306 1.093974 2.186156 11.529081 11.858549 12.308186 8.221070 7.649966 6.845935 4.954969 9.255203 8.075041 2.525527 10.591272 9.578237 9.622264 10.337610 10.736737 5.367022 0.000000 12.895386 4.542263 7.161254 2.083978 7.056512 5.742306 7.667457 4.464527 6.060787 3.320550 3.910396 5.335257 8.454552 8.732071 7.461058 3.442499 9.511201 8.356673 8.790816 9.630755 9.342154 2.201252 1.095259 10.165487 10.902711 11.130394 7.826301 6.391241 7.148070 6.023373 9.121922 6.822564 4.361140 10.407982 8.465085 8.093684 9.670481 10.129500 3.662963 2.523598 0.000000 2.936404 6.480720 4.608235 8.878733 5.953449 7.035288 6.597305 7.229233 8.213823 8.511847 9.512747 9.353672 3.462161 7.494512 6.696454 10.774468 8.373379 7.661925 2.175593 3.925890 8.451790 11.059206 10.148876 1.094145 3.442037 2.178943 6.111203 4.719590 8.344369 10.253902 7.707978 6.263006 11.613199 9.170201 7.993484 2.497336 5.018118 9.298455 7.150382 12.082079 10.574481 0.000000 2.933222 7.385860 4.649675 9.764414 5.051515 6.530743 5.198547 7.475466 7.227109 8.846699 9.368977 8.606969 3.457977 5.234746 5.872851 10.790123 5.937936 6.503694 3.917203 2.176609 6.538733 11.552376 11.047086 3.441837 1.094197 2.173995 4.609992 5.517920 6.794917 9.222213 5.080484 6.194786 11.359832 6.304258 7.233006 5.013845 2.482829 7.287082 8.364093 12.636406 11.804891 4.343606 0.000000 C22H17ClN2O 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 0 343.70119999999974 AuxInfo=1/0/N:21,17,18,22,14,15,16,12,24,25,19,20,9,23,7,11,26,13,6,5,10,8,1,4,3,2/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.2/rA:43ClONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s6;s4s8;s10;s9s11;s3;s7;s7;s11;s14;s15;s13;s13;s17s18;s16;s4s22;s19;s20;s1s24s25;s5;s3;s9;s12;s14;s15;s16;s17;s18;s19;s20;s21;s2;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3129559 0.0940646 0.0811721 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= 18915 NPrTT= 96737 LenC2= 15714 LenP2D= 48979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.30D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 277 278 278 279 280 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1491.56219810835 -1491.68091255911 -0.118714450762 -1491.84442346848 -0.163510909366 -1491.83795633598 0.006467132501 -1491.87960510099 -0.041648765009 -1491.88600813965 -0.006403038666 -1491.88621193097 -0.000203791320 -1491.88623708722 -0.000025156249 -1491.88624702998 -0.000009942757 -1491.88650882693 -0.000261796949 -1491.88652062082 -0.000011793889 -1491.88651686501 0.000003755813 -1491.88652114720 -0.000004282199 -1491.88652126859 -0.000000121385 -1491.88652126952 -0.000000000932 -1491.88652126967 -0.000000000148 -1491.88652126970 -0.000000000033 -1491.88652127 17 1.485372594630e+03 -7.919840620938e+03 2.729057076897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296368 IEndB= 296368 NGot= 402653184 MDV= 402464963 LenX= 402464963 LenY= 402373318 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652448 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= 730000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 8.04D+02 1.35D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.67D+02 1.97D+00. 129 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 9.05D-01 1.46D-01. 129 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 1.01D-03 4.33D-03. 109 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.96D-07 3.07D-05. 18 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 2.18D-11 3.69D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 6.03D-15 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 646 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.310 24.824 232.911 -7.542 -38.639 211.833 644.117 62.479 428.281 -27.288 -142.628 491.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8441S 2018-02-23T19:18:35.000+01:00 -100.68145 -18.80373 -14.03147 -14.00178 -9.98414 -9.96319 -9.96239 -9.95891 -9.94566 -9.94538 -9.94240 -9.94049 -9.93788 -9.93774 -9.92966 -9.92420 -9.91647 -9.90879 -9.90846 -9.90711 -9.90667 -9.90437 -9.90364 -9.90299 -9.89800 -9.89597 -9.16048 -6.98612 -6.97245 -6.97239 -0.98811 -0.89155 -0.85671 -0.79694 -0.78483 -0.77650 -0.75518 -0.73906 -0.71759 -0.69315 -0.68371 -0.67523 -0.67294 -0.65049 -0.62159 -0.60405 -0.59010 -0.56271 -0.55157 -0.54772 -0.53732 -0.52136 -0.51374 -0.49705 -0.47968 -0.47290 -0.46768 -0.45459 -0.43572 -0.42474 -0.41826 -0.41427 -0.40816 -0.40206 -0.39804 -0.39113 -0.38707 -0.38263 -0.38063 -0.37443 -0.37198 -0.36580 -0.35738 -0.34602 -0.34356 -0.33675 -0.32645 -0.32305 -0.31747 -0.31207 -0.30753 -0.30319 -0.29749 -0.28680 -0.27639 -0.25001 -0.24936 -0.24700 -0.23515 -0.22717 -0.22355 -0.21919 -0.20567 -0.16026 -0.10438 -0.07086 -0.04218 -0.03846 -0.03174 -0.02869 -0.01195 0.00442 0.02106 0.04822 0.07847 0.08800 0.09299 0.09661 0.10060 0.10617 0.10980 0.11183 0.11222 0.11671 0.11706 0.12944 0.13360 0.13641 0.14431 0.14761 0.15710 0.16022 0.16559 0.17175 0.17703 0.17832 0.17990 0.18980 0.19982 0.20677 0.21384 0.21922 0.22076 0.22646 0.23208 0.23556 0.24173 0.24834 0.25120 0.26513 0.26589 0.27463 0.27746 0.28387 0.28919 0.29184 0.29710 0.30356 0.30736 0.31048 0.31839 0.32461 0.32693 0.33144 0.33182 0.33774 0.34046 0.34439 0.34751 0.35132 0.35552 0.36018 0.36368 0.36729 0.37388 0.37564 0.37760 0.38268 0.38853 0.39022 0.39226 0.39679 0.40245 0.40412 0.41584 0.41697 0.41966 0.42575 0.42777 0.42911 0.43281 0.44012 0.45084 0.45317 0.46433 0.46699 0.46954 0.48391 0.49131 0.49909 0.51384 0.51923 0.53144 0.53375 0.53711 0.54576 0.55782 0.56085 0.57505 0.57790 0.59039 0.60660 0.61575 0.61994 0.62192 0.62813 0.63138 0.64084 0.64480 0.64738 0.65711 0.66522 0.69369 0.69905 0.70226 0.70516 0.71584 0.72040 0.74183 0.74475 0.75305 0.76733 0.77013 0.79243 0.80216 0.81661 0.85211 0.86984 0.87848 0.89913 0.90900 0.91365 0.91945 0.92286 0.94789 0.95169 0.95578 0.96755 0.97154 0.97700 0.98523 1.00203 1.01835 1.02429 1.04361 1.05989 1.06905 1.10240 1.10940 1.11969 1.12282 1.13563 1.14234 1.15126 1.17345 1.19120 1.20478 1.21183 1.23234 1.26043 1.27677 1.29877 1.32749 1.35983 1.38340 1.39609 1.43342 1.47460 1.48082 1.51841 1.61859 1.78615 5.89589 5.92634 5.93119 8.82347 22.25421 22.30090 22.37109 22.43974 22.52836 22.53692 22.55079 22.55657 22.57526 22.58193 22.59694 22.63520 22.63864 22.65931 22.68463 22.68902 22.70306 22.70867 22.72758 22.76596 22.78640 22.79684 31.51574 31.58625 41.53420 217.72454 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 Cl O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.089243 -0.483352 -0.478352 -0.131800 -0.419468 0.419624 0.525719 0.043488 -0.410638 -0.103398 0.489616 -0.461514 0.480117 -0.432710 -0.364246 -0.327552 -0.228333 -0.233430 -0.434986 -0.348723 -0.241763 -0.179929 -0.373442 -0.189586 -0.212778 -0.124513 0.234168 0.363395 0.229827 0.238076 0.219781 0.253539 0.253406 0.224639 0.224726 0.226297 0.248334 0.228384 0.390438 0.234274 0.250886 0.246184 0.244837 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 Cl O N N C C C C C C C C C C C C C C C C C C C C C C -0.089243 -0.092914 -0.114957 -0.131800 -0.185300 0.419624 0.525719 0.043488 -0.180811 -0.103398 0.489616 -0.223439 0.480117 -0.212929 -0.110707 -0.074146 -0.003694 -0.008704 -0.208689 -0.100389 -0.013379 0.054345 -0.122556 0.056597 0.032059 -0.124513 0.00000 -3.23932133e+00 3.97161693e-01 -3.69915769e-01 3.78309646e+02 2.48235338e+01 2.32910934e+02 -7.54176640e+00 -3.86386657e+01 2.11832665e+02 -6.8992 -3.3847 -0.0009 -0.0007 -0.0004 3.3321 18.5163 24.6777 33.9677 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3750 24.6259 33.9538 36.7187 49.1210 52.7225 89.2881 114.1034 140.6931 158.9465 197.0527 202.1628 216.3703 234.2020 244.0471 288.8264 309.2101 324.2666 332.0964 385.4610 400.7221 413.0041 427.4133 471.6207 492.1392 493.8515 496.3618 509.7650 518.2350 557.9807 572.4839 577.3394 589.9348 614.5458 616.7814 637.9408 654.5727 678.4205 689.5111 690.8942 705.2288 745.4930 761.8843 776.8681 788.5576 793.8024 800.2050 809.5843 821.8447 839.5333 846.5865 852.6282 874.0148 919.0910 922.8457 938.7169 943.4337 957.8301 966.3294 975.6312 984.2184 989.9288 989.9910 995.6043 1024.3669 1040.1743 1071.5228 1075.7430 1080.2849 1100.6195 1123.3570 1148.6370 1172.1365 1178.5591 1184.3258 1187.9956 1189.6790 1214.6801 1232.8932 1248.1194 1267.5378 1286.1461 1292.3275 1302.4240 1328.4921 1339.7091 1368.7051 1371.7976 1376.0491 1387.2997 1412.3960 1415.0589 1442.2043 1445.7595 1455.1854 1477.7455 1485.4440 1500.5943 1517.1286 1568.0917 1585.8594 1592.6015 1595.4679 1608.3054 1617.4733 1642.4260 2957.2177 3101.2460 3124.9351 3126.0098 3128.2636 3135.9808 3136.4964 3142.8061 3147.6699 3152.9509 3153.0204 3162.9369 3165.7529 3173.8594 3173.9411 3190.6569 3493.9741 7.6636 4.9569 4.2033 5.6838 6.1753 3.9647 7.1566 6.7065 8.6115 5.3529 5.4161 7.3432 5.1191 4.4630 6.0913 5.3308 5.1731 5.3014 5.7493 8.7154 2.8087 2.9961 3.8212 4.2862 3.4374 4.9671 4.2044 3.4663 4.2404 1.4608 6.6760 3.3099 3.6267 6.3035 6.1837 5.7508 6.4345 4.7904 3.0967 5.2733 1.7081 2.8017 1.2733 1.4486 1.9661 1.3654 3.4078 1.7472 3.6416 4.4436 1.7245 1.2790 5.9910 1.4650 1.3564 1.3482 1.4002 1.3802 3.7740 1.3951 4.1460 5.0251 1.4563 1.3213 2.3380 2.3465 2.6473 1.9621 2.8955 2.0847 1.6650 1.3390 1.0898 2.0565 1.3595 1.2364 1.6311 1.5579 2.1368 2.1816 1.5417 1.4274 1.7957 1.5122 2.0232 1.4218 3.1412 2.7469 2.3042 5.0572 2.3597 2.9929 2.2142 4.7845 3.6793 2.1990 2.3156 3.5687 1.9102 7.0679 4.5420 5.7646 6.0095 6.0154 6.4699 6.3229 1.0838 1.0882 1.0856 1.0892 1.0870 1.0910 1.0879 1.0922 1.0954 1.0875 1.0970 1.1013 1.0953 1.0983 1.0964 1.0636 1.0787 0.0015 0.0018 0.0029 0.0045 0.0088 0.0065 0.0336 0.0514 0.1004 0.0797 0.1239 0.1768 0.1412 0.1442 0.2138 0.2620 0.2914 0.3284 0.3736 0.7630 0.2657 0.3011 0.4113 0.5617 0.4905 0.7137 0.6103 0.5307 0.6710 0.2680 1.2891 0.6500 0.7437 1.4026 1.3860 1.3789 1.6243 1.2990 0.8674 1.4830 0.5005 0.9174 0.4355 0.5151 0.7203 0.5069 1.2857 0.6747 1.4492 1.8453 0.7282 0.5478 2.6964 0.7291 0.6806 0.7000 0.7343 0.7460 2.0763 0.7824 2.3663 2.9014 0.8410 0.7717 1.4454 1.4958 1.7909 1.3378 1.9909 1.4879 1.2379 1.0408 0.8822 1.6830 1.1235 1.0281 1.3602 1.3543 1.9136 2.0024 1.4594 1.3912 1.7669 1.5114 2.1038 1.5035 3.4671 3.0456 2.5707 5.7345 2.7734 3.5309 2.7134 5.8922 4.5904 2.8292 3.0104 4.7346 2.5905 10.2396 6.7302 8.6146 9.0130 9.1675 9.9728 10.0493 5.5843 6.1664 6.2462 6.2708 6.2675 6.3213 6.3054 6.3562 6.3946 6.3697 6.4253 6.4912 6.4672 6.5186 6.5076 6.3798 7.7584 0.2044 0.4317 0.0666 0.6448 0.3806 0.1949 0.6005 0.5699 1.6171 0.3033 1.2073 2.0005 0.9852 4.0744 2.1744 2.5622 0.2432 0.6556 3.8734 15.9521 0.5599 0.0534 2.7015 8.7086 27.7744 3.1556 3.8142 9.7087 5.9411 76.0358 4.1640 23.0125 16.4884 0.8974 5.5588 17.8080 5.8044 10.0763 0.1995 15.7435 58.7889 77.1881 70.2510 24.4331 35.6679 13.2586 17.2508 91.9701 18.2493 3.4327 39.5081 2.9774 3.7070 3.7853 0.2560 0.1458 0.2717 0.3916 3.2933 0.7438 15.0923 0.6554 1.3507 0.6092 7.0011 1.8058 29.6604 15.1136 50.0784 13.3018 8.6263 3.2891 1.3164 13.2193 8.0956 3.1139 36.6204 12.4290 4.1673 8.0816 85.3128 30.1084 73.7852 5.1980 81.1673 28.5276 12.6586 8.3609 114.4547 8.2891 17.1411 0.9108 5.2445 61.8383 36.1278 15.7039 136.6269 49.9898 397.3303 20.8067 16.3841 4.1840 1.4379 6.2057 190.8425 1.2652 22.3673 12.6361 0.0337 12.5305 6.8169 15.7247 5.6471 19.9977 23.2342 12.3193 16.2808 30.6095 10.1983 44.3785 5.5957 158.4268 237.2051 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.18 0.17 0.02 -0.16 -0.10 -0.02 -0.10 -0.13 -0.01 -0.04 -0.01 -0.02 -0.08 -0.09 -0.03 -0.04 -0.05 0.03 -0.09 -0.07 -0.01 -0.07 -0.05 -0.07 0.06 0.01 -0.03 0.00 0.00 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