Gaussian 09 GINC-KIMIK2035 CBGUSER 000211445 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 375.2135095999997 0 1 AuxInfo=1/0/N:27,28,19,20,25,26,22,16,23,15,13,14,12,21,10,11,9,17,18,24,1,2,3,8,6,7,4,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19)(21,22,23)(25,26)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,25.1,26.1/rA:50FFFOOO1O1NCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s8s10;s8s11;s12;s12;s4s6s10;s5s7s11;s13;s14;s15;s16;s21s22;s1s2s3s21;s4;s5;s25;s26;s9;s8;s15;s16;s19;s19;s19;s20;s20;s20;s22;s23;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8505.inp" -scrdir="/scratch/" chk=000211445.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 000211445 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 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 19 19 19 20 20 20 21 21 22 22 23 25 25 25 26 26 26 27 27 27 28 28 28 24 24 24 17 25 18 26 17 18 13 14 30 10 11 12 29 13 17 14 18 15 16 19 20 21 31 22 32 33 34 35 36 37 38 23 24 23 39 40 27 41 42 28 43 44 45 46 47 48 49 50 1.3437 1.3465 1.3471 1.3879 1.4632 1.3884 1.4633 1.2136 1.2111 1.4138 1.4155 1.0183 1.5176 1.5156 1.5237 1.1308 1.3629 1.4641 1.3615 1.4667 1.3992 1.4046 1.4876 1.4875 1.4033 1.0907 1.3958 1.0961 1.1078 1.1088 1.0947 1.1089 1.1077 1.0946 1.3997 1.5021 1.3989 1.0898 1.0899 1.5146 1.1054 1.1042 1.5143 1.1041 1.1052 1.0959 1.1012 1.0969 1.0957 1.0974 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 17 18 13 13 14 10 10 10 11 11 12 9 9 13 9 9 14 9 9 15 8 8 10 8 8 11 12 12 21 12 12 22 4 4 6 5 5 7 13 13 13 33 33 34 14 14 14 36 36 37 15 15 23 16 16 23 21 21 22 1 1 1 2 2 3 4 4 4 27 27 41 5 5 5 28 28 43 25 25 25 45 45 46 26 26 26 48 48 49 4 5 8 8 8 9 9 9 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 14 30 30 11 12 29 12 29 29 13 17 17 14 18 18 15 16 16 10 19 19 11 20 20 21 31 31 22 32 32 6 10 10 7 11 11 33 34 35 34 35 35 36 37 38 37 38 38 23 24 24 23 39 39 22 40 40 2 3 21 3 21 21 27 41 42 41 42 42 28 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 117.284 117.2604 121.7195 119.0659 118.9853 112.0831 108.7778 108.4819 110.9615 107.8643 108.5806 121.3094 113.6473 125.0386 121.586 113.4858 124.9266 121.4682 119.0189 119.5073 119.8634 114.9316 125.1951 119.7258 115.0158 125.2554 119.9632 119.7204 120.3163 120.2541 119.5521 120.1873 119.9333 112.235 127.8229 120.2457 111.8304 127.9177 110.5824 110.3856 115.4605 104.2569 107.832 107.6793 110.2992 110.7125 115.4651 104.1863 107.8508 107.6747 120.4947 118.2875 121.2179 120.4449 119.8224 119.7327 119.3314 121.2708 119.3977 103.2435 103.1761 116.7659 103.3317 114.3801 114.271 109.68 108.6547 100.9791 112.5265 113.3496 110.9537 109.6701 100.9716 108.6125 113.3379 112.5456 110.9993 111.5453 110.934 111.7365 107.4266 107.9647 107.0109 111.62 111.7195 110.9917 107.9602 107.4332 106.8849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 17 17 17 26 26 18 18 18 14 14 30 30 13 13 30 30 11 11 12 12 29 29 10 10 12 12 29 29 10 10 11 11 29 29 9 9 17 17 9 9 13 13 9 9 18 18 9 9 14 14 9 9 16 16 9 9 15 15 8 8 8 10 10 10 8 8 8 11 11 11 12 12 31 31 12 12 32 32 15 15 24 24 15 15 15 23 23 23 16 16 39 39 4 4 4 41 41 41 42 42 42 5 5 5 43 43 43 44 44 44 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 17 17 25 25 25 18 18 26 26 26 13 13 13 13 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 23 23 23 23 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 6 10 27 41 42 7 11 28 43 44 10 19 10 19 11 20 11 20 13 17 13 17 13 17 14 18 14 18 14 18 15 16 15 16 15 16 8 19 8 19 4 6 4 6 8 20 8 20 5 7 5 7 21 31 21 31 22 32 22 32 33 34 35 33 34 35 36 37 38 36 37 38 23 24 23 24 23 39 23 39 22 40 22 40 1 2 3 1 2 3 21 40 21 40 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 2.9363 -178.0608 79.641 -43.7386 -160.4806 -4.5888 176.2417 -78.5682 161.5749 44.8014 8.4321 -170.4836 -177.1269 3.9574 -9.1449 170.2566 176.4097 -4.1887 -19.8523 160.9021 103.2207 -76.0249 -138.8426 41.9118 19.1787 -161.2529 -102.6533 76.9152 138.5321 -41.8995 -85.3253 93.8049 38.4183 -142.4515 156.8005 -24.0693 7.1713 -174.0319 -173.6727 5.1241 174.3627 -6.7313 -4.8501 174.056 -5.8058 174.8583 174.677 -4.6589 -165.5376 15.3719 14.014 -165.0766 179.7378 -0.4047 0.6118 -179.5308 -179.8649 -0.7851 -0.7173 178.3624 119.2296 -125.9241 -3.5283 -59.6198 55.2266 177.6224 119.9147 -125.2997 -2.644 -60.7217 54.0639 176.7196 -0.0611 179.9318 -179.9178 0.0751 0.2696 -179.6794 -178.8043 1.2467 -0.3878 179.6638 179.6195 -0.3289 179.1962 -60.1205 58.6997 -0.8109 119.8723 -121.3075 0.2833 -179.7673 -179.7677 0.1817 171.952 -68.3272 50.995 -66.9766 52.7443 172.0664 59.9458 179.6667 -61.0112 -171.4364 -50.4447 68.7457 -59.4519 61.5398 -179.2698 67.5399 -171.4684 -52.2781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 300 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 19081 LenP2D= 58185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.34D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00092 0.00167 0.00320 0.00573 0.00671 0.00717 0.00856 0.00898 0.01061 0.01216 0.01340 0.01440 0.01502 0.01537 0.01539 0.01558 0.01757 0.01837 0.01856 0.01940 0.02000 0.02050 0.02054 0.02088 0.02089 0.02112 0.02120 0.02131 0.05083 0.05088 0.05400 0.05585 0.05613 0.05638 0.05674 0.05762 0.05834 0.05973 0.06173 0.06350 0.06780 0.07241 0.07268 0.07347 0.07414 0.10210 0.10523 0.11611 0.11673 0.13769 0.13778 0.15342 0.15647 0.15831 0.15936 0.15991 0.15997 0.16000 0.16000 0.16001 0.16003 0.16004 0.16007 0.16009 0.16021 0.16036 0.16041 0.16121 0.16219 0.20240 0.21838 0.22010 0.22072 0.23243 0.23420 0.23591 0.23802 0.24222 0.24523 0.24786 0.24929 0.24963 0.24997 0.25000 0.25013 0.25082 0.25376 0.26050 0.26612 0.28245 0.29915 0.30128 0.30762 0.30907 0.30957 0.31317 0.32617 0.32710 0.32745 0.32780 0.33095 0.33115 0.33229 0.33269 0.33358 0.33523 0.33560 0.33738 0.33983 0.34000 0.34065 0.34140 0.34160 0.34243 0.34276 0.34519 0.34785 0.34852 0.34889 0.35291 0.36373 0.36581 0.36932 0.40741 0.41502 0.41614 0.41731 0.43555 0.44564 0.45264 0.45404 0.45622 0.46043 0.46834 0.47561 0.47817 0.49895 0.54542 0.55226 0.64322 0.69757 0.92391 0.98902 RFO step: Lambda=-8.52104740D-09. 1 2 3 0.00183624 0.00000433 0.00000000 0.00000404 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 2.67090 2.70070 2.69438 2.66386 2.82480 2.66329 2.82532 2.38881 2.38561 2.65310 2.65566 1.92882 2.90673 2.89619 2.91635 2.08466 2.61501 2.77919 2.61348 2.78270 2.67037 2.68010 2.86162 2.86149 2.67348 2.06937 2.66751 2.06783 2.08448 2.07971 2.08984 2.07965 2.08471 2.08989 2.67085 2.83060 2.66713 2.06914 2.06730 2.89456 2.08597 2.08321 2.89437 2.08320 2.08608 2.09024 2.08359 2.08626 2.09027 2.08620 2.08348 2.01863 2.01772 2.17681 2.04668 2.04654 1.94595 1.92804 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0.00039 0.00043 0.00040 -0.00041 -0.00048 -0.00045 -0.00052 -0.00039 -0.00046 0.00127 0.00135 0.00131 0.00138 0.00125 0.00133 -0.00015 -0.00015 -0.00011 -0.00012 0.00009 0.00009 0.00006 0.00006 0.00009 0.00005 0.00016 0.00012 -0.00001 -0.00002 -0.00008 -0.00008 0.00007 0.00026 -0.00001 0.00019 -0.00005 -0.00009 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00048 -0.00048 -0.00044 -0.00044 -0.00044 -0.00040 0.00003 -0.00050 -0.00017 -0.00070 -0.00005 -0.00009 -0.00001 -0.00005 -0.00006 0.00011 0.00048 0.00064 -0.00502 -0.00525 -0.00508 -0.00554 -0.00578 -0.00561 0.00007 -0.00010 0.00010 -0.00006 -0.00035 -0.00029 -0.00034 -0.00041 -0.00035 -0.00040 -0.00037 -0.00032 -0.00037 0.00054 0.00049 0.00046 0.00054 0.00050 0.00046 0.00060 0.00055 0.00052 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 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-0.00002 -0.00007 -0.00006 -0.00006 0.00011 0.00009 0.00011 0.00009 -0.00011 -0.00009 -0.00011 -0.00009 -0.00020 -0.00012 -0.00026 -0.00018 -0.00024 -0.00015 0.00020 0.00011 0.00026 0.00016 0.00023 0.00014 0.00011 0.00010 0.00004 0.00002 0.00008 0.00006 0.00007 0.00008 -0.00003 -0.00001 0.00022 0.00019 0.00031 0.00028 -0.00006 -0.00008 0.00004 0.00002 0.00011 0.00009 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00094 -0.00090 -0.00090 -0.00095 -0.00092 -0.00091 -0.00030 -0.00033 -0.00029 -0.00028 -0.00031 -0.00028 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 0.00004 0.00002 0.00005 -0.00107 -0.00110 -0.00104 -0.00108 -0.00112 -0.00105 -0.00002 -0.00005 0.00000 -0.00003 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00004 0.00003 0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 0.00014 0.00002 -0.00023 -0.00008 0.00001 -0.00008 0.00005 0.00001 0.00004 0.00002 -0.00001 0.00000 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-0.00001 -0.00002 0.00005 -0.00005 0.00001 -0.00002 0.00003 -0.00002 -0.00006 -0.00010 0.00024 0.00029 0.00027 0.00005 0.00002 -0.00020 -0.00020 -0.00023 -0.00012 -0.00013 -0.00005 -0.00006 0.00015 0.00020 0.00008 0.00014 0.00024 0.00029 0.00016 0.00021 0.00019 0.00024 -0.00021 -0.00037 -0.00020 -0.00035 -0.00016 -0.00032 0.00139 0.00145 0.00135 0.00141 0.00133 0.00139 -0.00008 -0.00007 -0.00014 -0.00013 0.00032 0.00028 0.00037 0.00034 0.00003 -0.00003 0.00021 0.00014 0.00010 0.00007 -0.00006 -0.00009 0.00005 0.00027 -0.00001 0.00021 -0.00004 -0.00009 0.00001 -0.00003 -0.00096 -0.00092 -0.00092 -0.00097 -0.00093 -0.00093 -0.00078 -0.00081 -0.00074 -0.00071 -0.00075 -0.00068 0.00003 -0.00051 -0.00019 -0.00073 -0.00004 -0.00009 0.00001 -0.00004 -0.00005 0.00015 0.00049 0.00070 -0.00608 -0.00635 -0.00612 -0.00662 -0.00689 -0.00666 0.00006 -0.00015 0.00011 -0.00009 -0.00032 -0.00028 -0.00033 -0.00039 -0.00035 -0.00039 -0.00034 -0.00029 -0.00034 0.00052 0.00049 0.00044 0.00052 0.00050 0.00045 0.00056 0.00054 0.00049 2.67104 2.70072 2.69416 2.66377 2.82481 2.66321 2.82537 2.38881 2.38565 2.65311 2.65565 1.92882 2.90672 2.89622 2.91633 2.08466 2.61499 2.77923 2.61347 2.78272 2.67040 2.68004 2.86162 2.86149 2.67344 2.06937 2.66754 2.06782 2.08450 2.07969 2.08985 2.07968 2.08468 2.08989 2.67090 2.83064 2.66711 2.06914 2.06731 2.89456 2.08597 2.08321 2.89436 2.08320 2.08607 2.09024 2.08360 2.08627 2.09027 2.08621 2.08348 2.01866 2.01777 2.17680 2.04668 2.04656 1.94594 1.92808 1.88729 1.95027 1.89145 1.85716 2.10049 1.99491 2.18747 2.10475 1.98839 2.18962 2.11272 2.09859 2.07171 2.06156 1.99004 2.23119 2.06121 1.98992 2.23173 2.10129 2.09431 2.08759 2.10791 2.07296 2.10228 2.12174 2.00355 2.15780 2.12573 2.00214 2.15526 1.93640 1.93825 1.93559 1.85333 1.89635 1.90151 1.94014 1.93497 1.93612 1.85254 1.90199 1.89558 2.10785 2.07038 2.10462 2.10250 2.09279 2.08789 2.07511 2.09796 2.11011 1.84634 1.85479 1.98185 1.82724 1.97209 1.96899 1.93583 1.89518 1.80793 1.94034 1.95550 1.92410 1.93590 1.80770 1.89452 1.95619 1.94020 1.92432 1.91599 1.93064 1.93790 1.88844 1.88841 1.90128 1.91569 1.93837 1.93076 1.88852 1.88818 1.90111 0.03965 -3.11621 1.47664 -0.66037 -2.70557 -0.04267 3.10994 -1.47180 2.70969 0.66464 0.21175 -2.90170 -3.10862 0.06112 -0.22405 2.89215 3.09630 -0.07068 -0.45457 2.71258 1.72511 -1.39092 -2.53221 0.63495 0.44309 -2.72848 -1.72415 1.38746 2.51824 -0.65333 -1.36031 1.76159 0.81691 -2.34438 2.87831 -0.28298 0.15749 -3.01665 -3.01266 0.09638 3.08905 -0.06714 -0.02550 3.10149 -0.13508 3.03589 3.04016 -0.07206 -3.09924 0.05358 0.01067 -3.11969 3.11776 -0.02551 -0.00444 3.13548 -3.12036 0.01140 0.00200 3.13376 1.95755 -2.26868 -0.15167 -1.15262 0.90434 3.02135 2.27072 -1.95620 0.15144 -0.89924 1.15702 -3.01852 0.00558 3.11943 -3.13434 -0.02049 -0.00063 -3.13891 -3.13222 0.01268 -0.00412 3.14031 -3.11742 0.02701 2.95844 -1.22182 0.84669 -0.21085 1.89208 -2.32260 0.00165 3.14038 3.13995 -0.00451 3.06853 -1.13188 0.98124 -1.10410 0.97867 3.09179 1.05762 3.14039 -1.02968 -3.07006 -0.98252 1.13078 -1.05897 1.02858 -3.14131 1.10345 -3.09219 -0.97889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.016048 0.001836 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.993877e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 19 19 19 20 20 20 21 21 22 22 23 25 25 25 26 26 26 27 27 27 28 28 28 24 24 24 17 25 18 26 17 18 13 14 30 10 11 12 29 13 17 14 18 15 16 19 20 21 31 22 32 33 34 35 36 37 38 23 24 23 39 40 27 41 42 28 43 44 45 46 47 48 49 50 1.4134 1.4291 1.4258 1.4097 1.4948 1.4094 1.4951 1.2641 1.2624 1.404 1.4053 1.0207 1.5382 1.5326 1.5433 1.1032 1.3838 1.4707 1.383 1.4725 1.4131 1.4182 1.5143 1.5142 1.4147 1.0951 1.4116 1.0942 1.1031 1.1005 1.1059 1.1005 1.1032 1.1059 1.4134 1.4979 1.4114 1.0949 1.094 1.5317 1.1038 1.1024 1.5316 1.1024 1.1039 1.1061 1.1026 1.104 1.1061 1.104 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 17 18 13 13 14 10 10 10 11 11 12 9 9 13 9 9 14 9 9 15 8 8 10 8 8 11 12 12 21 12 12 22 4 4 6 5 5 7 13 13 13 33 33 34 14 14 14 36 36 37 15 15 23 16 16 23 21 21 22 1 1 1 2 2 3 4 4 4 27 27 41 5 5 5 28 28 43 25 25 25 45 45 46 26 26 26 48 48 49 4 5 8 8 8 9 9 9 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 14 30 30 11 12 29 12 29 29 13 17 17 14 18 18 15 16 16 10 19 19 11 20 20 21 31 31 22 32 32 6 10 10 7 11 11 33 34 35 34 35 35 36 37 38 37 38 38 23 24 24 23 39 39 22 40 40 2 3 21 3 21 21 27 41 42 41 42 42 28 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 115.6592 115.6068 124.722 117.2662 117.2581 111.4945 110.4688 108.1319 111.7468 108.3705 106.4078 120.3459 114.3046 125.3316 120.5905 113.9272 125.4576 121.0563 120.2356 118.6987 118.1175 114.0228 127.8366 118.0973 114.0124 127.8713 120.3953 119.9943 119.6103 120.7748 118.7702 120.4526 121.5638 114.7936 123.6373 121.7929 114.7129 123.4909 110.9471 111.0515 110.9021 106.1878 108.6544 108.9488 111.1621 110.8651 110.9304 106.1445 108.9782 108.6068 120.7723 118.6109 120.5982 120.4648 119.9076 119.6273 118.8935 120.2045 120.9018 105.7988 106.2654 113.5599 104.6867 112.9857 112.8146 110.9184 108.587 103.5853 111.1727 112.0401 110.2415 110.9218 103.5721 108.549 112.081 111.1641 110.2545 109.7753 110.6176 111.0351 108.1987 108.1981 108.9365 109.7581 111.0632 110.6237 108.2055 108.1831 108.9265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 17 17 17 26 26 18 18 18 14 14 30 30 13 13 30 30 11 11 12 12 29 29 10 10 12 12 29 29 10 10 11 11 29 29 9 9 17 17 9 9 13 13 9 9 18 18 9 9 14 14 9 9 16 16 9 9 15 15 8 8 8 10 10 10 8 8 8 11 11 11 12 12 31 31 12 12 32 32 15 15 24 24 15 15 15 23 23 23 16 16 39 39 4 4 4 41 41 41 42 42 42 5 5 5 43 43 43 44 44 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 17 17 25 25 25 18 18 26 26 26 13 13 13 13 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 23 23 23 23 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 6 10 27 41 42 7 11 28 43 44 10 19 10 19 11 20 11 20 13 17 13 17 13 17 14 18 14 18 14 18 15 16 15 16 15 16 8 19 8 19 4 6 4 6 8 20 8 20 5 7 5 7 21 31 21 31 22 32 22 32 33 34 35 33 34 35 36 37 38 36 37 38 23 24 23 24 23 39 23 39 22 40 22 40 1 2 3 1 2 3 21 40 21 40 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 2.2753 -178.5402 84.5914 -37.8531 -155.0331 -2.4477 178.185 -84.3165 155.2656 38.0941 12.1392 -166.2479 -178.1076 3.5052 -12.8458 165.6965 177.4003 -4.0573 -26.0589 155.4027 98.8326 -79.7057 -145.0957 36.3659 25.3994 -156.3093 -98.7753 79.5161 144.294 -37.4146 -78.0197 100.8485 46.7281 -134.4037 164.8386 -16.2932 9.0281 -172.8372 -172.6048 5.5299 176.9715 -3.8632 -1.4823 177.683 -7.7411 173.9456 174.1763 -4.1369 -177.5791 3.0658 0.6151 -178.74 178.6316 -1.4771 -0.2536 179.6377 -178.7811 0.6582 0.1136 179.5528 112.2142 -129.9328 -8.6374 -65.9846 51.8684 173.1638 130.147 -112.036 8.7193 -51.4819 66.3351 -172.9096 0.3182 178.7597 -179.5735 -1.1319 -0.0339 -179.8413 -179.4637 0.7289 -0.233 179.9182 -178.6435 1.5077 169.8546 -69.6412 48.8622 -11.7011 108.8032 -132.6935 0.0915 179.9392 179.8995 -0.2528 175.8325 -64.836 56.2395 -63.2379 56.0937 177.1692 60.6163 179.9479 -58.9767 -175.9313 -56.3225 64.7634 -60.7042 58.9046 -180.0095 63.1908 -177.2004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.2135095999997 AuxInfo=1/0/N:27,28,19,20,25,26,22,16,23,15,13,14,12,21,10,11,9,17,18,24,1,2,3,8,6,7,4,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19)(21,22,23)(25,26)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,25.1,26.1/rA:50FFFOOO1O1NCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s8s10;s8s11;s12;s12;s4s6s10;s5s7s11;s13;s14;s15;s16;s21s22;s1s2s3s21;s4;s5;s25;s26;s9;s8;s15;s16;s19;s19;s19;s20;s20;s20;s22;s23;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.108866 0.000000 2.108431 2.112878 0.000000 8.068739 7.896781 6.874008 0.000000 7.138628 5.383970 6.461307 7.227916 0.000000 7.609891 7.458596 6.926803 2.253872 6.443439 0.000000 7.179997 5.925654 6.850133 6.422048 2.255742 5.028998 0.000000 6.980917 5.782190 5.351519 4.190629 4.197604 4.804585 4.796289 0.000000 6.221942 5.375152 5.358821 3.726518 3.708903 2.853044 2.864981 2.860730 0.000000 6.781904 6.126940 5.592606 2.368030 4.879195 2.407344 4.293184 2.403173 1.517579 0.000000 6.479693 5.160660 5.485881 4.873290 2.365080 4.296680 2.408572 2.401758 1.515629 2.515873 0.000000 4.850496 4.307795 4.298999 4.285223 4.253918 3.256178 3.373518 3.747063 1.523704 2.472530 2.504220 0.000000 7.061569 6.240421 5.525545 2.778720 5.063210 3.638216 5.058072 1.413790 2.512015 1.362911 2.840340 3.403483 0.000000 6.791025 5.327478 5.434303 5.053128 2.783345 5.066113 3.628056 1.415488 2.512457 2.842142 1.361492 3.433194 2.471177 0.000000 3.690009 2.989178 2.976796 5.085269 4.314175 4.489746 4.075432 3.769110 2.550514 3.275817 2.932562 1.399157 3.753970 3.475797 0.000000 5.061187 4.994994 4.988712 4.571362 5.285139 3.031504 3.906491 5.050770 2.524117 3.326086 3.717005 1.404643 4.478994 4.776714 2.422113 0.000000 7.380379 7.083448 6.382801 1.387901 6.118700 1.213570 5.108564 3.783503 2.495777 1.464062 3.805842 3.111406 2.508429 4.290497 4.134497 3.374551 0.000000 6.823382 5.369782 6.194370 6.109738 1.388425 5.116741 1.211070 3.785346 2.494054 3.808218 1.466739 3.156717 4.292817 2.508307 3.592014 4.089120 4.907280 0.000000 7.876589 7.250325 6.175518 2.585554 6.477899 4.274149 6.525518 2.446426 3.917673 2.531351 4.316904 4.667529 1.487632 3.772285 4.925830 5.597957 3.062833 5.767445 0.000000 7.397865 5.642281 6.018661 6.460078 2.599008 6.535757 4.257471 2.448873 3.917934 4.318048 2.530673 4.711374 3.772344 1.487497 4.508964 6.063902 5.763438 3.061457 4.863075 0.000000 2.424763 2.395578 2.394686 5.994946 5.371519 5.320681 5.060626 5.082418 3.835449 4.505529 4.291644 2.426565 5.008939 4.833213 1.403317 2.791908 5.121795 4.743772 6.027871 5.741853 0.000000 4.231057 4.662253 4.663937 5.564750 6.172092 4.165399 4.921300 6.087799 3.814153 4.538771 4.855763 2.428372 5.568348 5.832606 2.797105 1.395816 4.529590 5.124885 6.584371 7.021844 2.415454 0.000000 2.832666 3.485091 3.493427 6.212806 6.215883 5.195681 5.427934 6.110564 4.335803 5.031713 5.096038 2.812396 5.799617 5.864900 2.433482 2.425733 5.294978 5.406922 6.781155 6.893421 1.399666 1.398935 0.000000 1.343672 1.346451 1.347149 7.087176 5.958034 6.701378 6.119019 5.661842 5.043851 5.608791 5.202229 3.787300 5.822102 5.452877 2.494653 4.293607 6.360819 5.640577 6.713783 6.077301 1.502059 3.803961 2.528744 0.000000 8.923323 9.009029 7.899737 1.463171 8.528259 2.676435 7.486655 5.653414 4.926853 3.725040 6.196226 5.327434 4.241558 6.485305 6.203507 5.277826 2.434937 7.332472 3.890959 7.905314 6.937434 6.124640 6.910693 8.079468 0.000000 7.780984 6.007926 7.415869 8.528049 1.463297 7.509584 2.682434 5.660491 4.908871 6.202035 3.723126 5.294052 6.495921 4.245698 5.357487 6.112967 7.342335 2.435184 7.925054 3.902970 6.210600 6.866994 6.915768 6.737902 9.766073 0.000000 8.292901 8.724256 7.469087 2.434639 9.096227 3.150464 7.993764 6.349099 5.401164 4.370718 6.781325 5.372487 4.967445 7.148804 6.108047 5.086695 3.119601 7.884018 4.680429 8.597734 6.547357 5.609907 6.328839 7.639246 1.514588 10.299774 0.000000 6.920911 5.229309 6.923159 9.025894 2.434384 7.862424 3.150926 6.358000 5.306458 6.711346 4.348732 5.255353 7.114305 4.997896 5.120064 5.908488 7.787823 3.108984 8.568608 4.793786 5.654293 6.372184 6.259213 6.056173 10.215547 1.514335 10.540495 0.000000 6.990036 6.217228 6.346410 3.969377 3.971660 2.552842 2.522351 3.772514 1.130769 2.160941 2.151105 2.167559 3.326417 3.317824 3.429204 2.614325 2.622185 2.607814 4.637863 4.624448 4.572524 3.995058 4.804047 5.894269 4.967254 4.969334 5.529109 5.426158 0.000000 7.413063 6.162256 5.611599 4.786498 4.793507 5.696289 5.685923 1.018320 3.875241 3.314198 3.312236 4.673443 2.105855 2.106552 4.511442 5.992300 4.605760 4.606722 2.577904 2.580060 5.738391 6.956648 6.858153 6.108765 6.227127 6.234554 6.934171 6.965698 4.786562 0.000000 4.023672 2.862029 2.841567 5.300112 3.906945 5.047904 4.229522 3.086666 2.757905 3.333726 2.645692 2.158768 3.424389 2.786637 1.090664 3.410741 4.470677 3.455135 4.587366 3.643349 2.168871 3.887767 3.421937 2.692787 6.563624 5.075605 6.618378 4.986139 3.789309 3.694687 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6.325845 3.661727 3.797501 5.175287 9.238950 8.726447 8.538206 7.931541 9.005894 1.809905 0.000000 9.442678 7.506845 8.679414 9.202201 2.055264 8.218283 3.732958 6.154251 5.778107 6.922449 4.458775 6.421663 7.093007 4.772337 6.673155 7.198680 8.063467 3.289508 8.440308 4.219996 7.634776 8.095314 8.301918 8.217307 10.424489 1.102384 11.248039 2.197861 5.792131 6.611890 6.380104 7.320991 8.765823 9.248006 8.560018 3.775367 3.692563 5.181610 8.825912 9.156490 10.221952 11.039943 0.000000 9.072386 7.425905 8.557365 8.452099 2.122258 7.097121 2.407412 6.163309 4.972540 6.276523 4.009501 5.569570 6.791687 4.818542 6.132697 6.064484 7.192156 2.577954 8.236255 4.835171 7.061075 6.999858 7.461948 7.920413 9.518528 1.103905 10.290931 2.187554 4.698553 6.855368 6.126574 5.999208 8.509143 8.935048 8.585132 4.534288 4.448277 5.922607 7.591113 8.334861 9.177554 10.232382 1.810093 0.000000 9.307161 10.062147 8.636155 3.447341 10.291747 4.089799 8.915495 7.552332 6.550983 5.533525 7.962240 6.622258 6.164553 8.375172 7.345210 6.364235 4.190998 8.998319 5.866938 9.836245 7.783693 6.870337 7.573629 8.835491 2.171668 11.418799 1.106109 11.982457 6.496626 8.126619 7.811500 6.068876 5.693486 5.130521 6.846232 10.468144 10.297153 10.051033 6.990380 8.178719 2.547452 2.542556 12.204502 11.175948 0.000000 7.673620 8.379560 7.115004 2.794609 8.851670 2.821898 7.413281 6.387360 5.065248 4.261264 6.538620 4.927937 5.078831 7.066553 5.654556 4.612033 3.021282 7.527693 5.142190 8.560408 6.049506 5.094043 5.805902 7.174112 2.179753 9.948957 1.102591 10.390578 5.067299 7.071298 6.222367 4.414251 5.235031 4.446192 6.153848 9.074829 9.094318 8.864446 5.281593 6.455120 2.513095 3.108711 10.794394 9.749471 1.789125 0.000000 8.103334 8.817582 7.179980 2.733557 9.550650 3.994609 8.470993 6.354958 5.829853 4.662214 7.135971 5.821603 5.012512 7.332946 6.268013 5.859710 3.627491 8.342427 4.552391 8.734900 6.711506 6.336089 6.753381 7.581136 2.186090 10.800523 1.104001 11.306312 6.074415 6.813522 6.585185 5.857424 4.606155 3.646575 5.428372 9.355297 9.320161 8.818223 6.691594 7.377179 3.107014 2.550307 11.549956 10.726874 1.790260 1.795710 0.000000 8.801403 6.965789 8.649074 10.292846 3.447480 8.920774 4.088923 7.543815 6.539519 7.958860 5.530045 6.632283 8.369385 6.158733 6.767355 7.063408 8.997994 4.187530 9.831966 5.865291 7.316221 7.588566 7.713843 7.830776 11.421256 2.171370 11.980268 1.106122 6.497877 8.115658 6.744949 7.268326 10.314896 10.447410 10.041744 5.109276 5.720816 6.838760 8.147422 8.352961 11.182649 12.208629 2.543374 2.546706 12.910871 11.321236 12.307064 0.000000 7.611082 5.579148 7.211093 9.545976 2.734755 8.481567 3.993490 6.337886 5.821017 7.129766 4.657667 5.844231 7.318493 5.002071 5.675109 6.550882 8.341063 3.624780 8.717056 4.547115 6.248551 7.050965 6.919136 6.548505 10.799826 2.186332 11.310591 1.103967 6.078011 6.791335 5.446683 6.981781 9.319911 9.323700 8.793577 3.626717 4.629608 5.413812 7.794337 7.578023 10.729935 11.545412 2.550792 3.107144 12.313766 10.703939 11.489699 1.790327 0.000000 7.202127 5.524484 7.112969 8.850045 2.794229 7.427022 2.818887 6.369496 5.053298 6.531508 4.255043 4.936575 7.051634 5.067327 5.077841 5.324571 7.528444 3.016307 8.542978 5.136363 5.587837 5.811331 5.940624 6.226387 9.952739 2.179696 10.389669 1.102528 5.072849 7.049245 5.192190 5.618550 9.097704 9.041030 8.840250 4.428088 5.255120 6.140117 6.411473 6.618105 9.762040 10.797796 3.108986 2.513090 11.324638 9.682439 10.694352 1.788909 1.795520 0.000000 0.1701344 0.1395926 0.1030601 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= 313 313 315 315 315 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 18879 LenP2D= 57221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.93D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 309 310 311 312 312 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1428.21704145077 -1428.39557001273 -0.178528561969 -1428.44751621439 -0.051946201659 -1427.75073613223 0.696780082168 -1428.74579099531 -0.995054863080 -1428.79215538073 -0.046364385420 -1428.79597338247 -0.003818001743 -1428.79617651980 -0.000203137329 -1428.79619740052 -0.000020880727 -1428.79620597516 -0.000008574632 -1428.79615975963 0.000046215529 -1428.79616482552 -0.000005065894 -1428.79616242401 0.000002401515 -1428.79616525112 -0.000002827110 -1428.79616533852 -0.000000087402 -1428.79616533991 -0.000000001387 -1428.79616534037 -0.000000000467 -1428.79616534054 -0.000000000167 -1428.79616534051 0.000000000029 -1428.79616534 19 1.423842044604e+03 -8.971236851786e+03 3.307904604117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 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. -5.76858011e-01 1.52444244e+00 1.20505142e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 9 9 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012106595 -0.065421760 -0.028290165 0.071404477 0.023997582 0.006111732 -0.045410144 0.024714709 0.055014707 -0.003455688 0.004576981 0.014988756 0.002320764 0.001370198 0.016125898 0.008870589 -0.014923716 -0.070961740 -0.007500719 -0.008782024 -0.073244607 -0.000005732 -0.005785538 -0.017720565 0.002662981 0.010402377 -0.013613381 0.005138006 -0.001824314 -0.015418835 -0.006638322 -0.002783867 -0.015403808 0.000832684 0.006877145 -0.006390114 0.008966616 0.004293255 0.020389437 -0.009502549 0.004061335 0.018729067 0.002012390 0.001249734 0.005835341 -0.003339368 0.003275839 -0.010196489 -0.001656030 0.014710446 0.058601132 0.000155513 0.009515831 0.059695518 -0.021365842 0.002450770 0.004807714 0.021170076 0.002520566 0.005611533 0.001547697 -0.006075080 0.005273416 -0.003547400 -0.003998253 -0.007409093 -0.000470798 -0.010818172 -0.001258880 -0.012703047 0.017080305 -0.030221726 -0.004006149 0.007841793 0.001101390 0.004922339 0.007578668 0.002106545 -0.001130089 -0.009526328 -0.005257738 -0.000162523 -0.009491185 -0.005896676 -0.000976059 -0.008640059 0.012111373 -0.000162725 0.001069278 0.000108255 0.001783649 0.000707274 0.002533130 0.001810546 -0.000107319 0.001632801 0.001825038 -0.002000137 0.002373251 0.002968414 0.003499748 0.001163507 0.008049414 0.001106878 0.006058401 -0.002597333 0.003307572 0.000754871 -0.002183188 -0.001965286 0.002370316 -0.008083625 0.001778407 0.005556572 -0.001022091 -0.001858055 -0.002887295 0.000973396 -0.003617768 0.002129689 -0.002993108 -0.000795729 -0.000293360 -0.004995264 -0.001189561 -0.005037971 0.005165803 -0.001164928 -0.004844437 0.003012343 -0.000967068 -0.000408963 -0.005993350 0.001060643 -0.002314275 0.001215263 0.000771819 -0.001743472 -0.001061174 0.000285689 0.005729996 0.006323578 0.000682638 -0.001920629 0.000804559 -0.000265163 0.005536635 -0.000867221 0.001213834 -0.001716764 0.073244607 0.016649314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1428.83543382221 -1428.83545674166 -0.000022919455 -1428.83558436959 -0.000127627932 -1428.83558267013 0.000001699459 -1428.83558483698 -0.000002166842 -1428.83558869678 -0.000003859801 -1428.83558951766 -0.000000820880 -1428.83558953003 -0.000000012369 -1428.83558953014 -0.000000000115 -1428.83558953027 -0.000000000133 -1428.83558953033 -0.000000000062 -1428.83558953 11 1.422124744559e+03 -8.862808990777e+03 3.254908001959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 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. (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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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13102 0.86124 1.03036 0.90950 1.39348 1.10577 1.41287 0.49403 0.32810 0.49987 1.13104 0.86125 1.03019 0.91488 1.10222 1.40668 1.39655 0.33254 0.50735 0.48932 1.13103 0.86125 1.02936 0.91548 1.34057 1.37895 1.18854 0.46611 0.49222 0.37204 1.13240 0.85928 0.94775 0.90861 0.97986 1.24907 1.18504 0.17723 0.46592 0.39384 1.13240 0.85928 0.94765 0.90880 0.97778 1.24934 1.18676 0.17531 0.46718 0.39561 1.13251 0.85917 0.97021 0.87201 1.29128 1.04713 1.04173 0.44899 0.38989 0.22272 1.13252 0.85916 0.97217 0.86789 1.29408 1.04110 1.04239 0.44596 0.38388 0.22139 1.15914 0.83109 0.82449 0.75711 0.97609 1.15057 0.99379 0.11508 0.47420 0.17620 1.17423 0.81393 0.71036 0.75680 0.84397 0.86173 0.94958 0.05508 0.06048 0.21433 1.17425 0.81394 0.73610 0.45141 0.87400 0.86003 0.88855 -0.03775 0.20480 -0.08636 1.17425 0.81394 0.73509 0.46499 0.87508 0.86007 0.88862 -0.03219 0.20531 -0.07841 1.17444 0.81378 0.75824 0.39415 0.76380 0.89871 0.90527 0.19570 -0.17762 -0.27790 1.17445 0.81388 0.76319 0.35734 0.83146 0.78326 0.91977 -0.04779 0.15770 0.00994 1.17444 0.81387 0.76196 0.36636 0.82982 0.78572 0.92075 -0.05635 0.16336 0.00885 1.17434 0.81381 0.74832 0.60269 0.77230 0.91273 0.93706 0.22913 0.04028 0.24954 1.17442 0.81397 0.75857 0.57616 0.74468 0.93150 0.92633 0.20848 0.08777 0.18531 1.17459 0.81370 0.79621 0.28667 0.83883 0.75043 0.86436 0.04854 0.16800 0.11770 1.17458 0.81367 0.79523 0.28980 0.84083 0.75128 0.86252 0.05208 0.16657 0.12414 1.17418 0.81426 0.72641 0.71519 0.90701 0.94263 0.88930 0.16907 0.25184 0.16821 1.17418 0.81426 0.72598 0.71633 0.90860 0.94209 0.88876 0.17222 0.25112 0.16915 1.17427 0.81402 0.75293 0.39137 0.84181 0.91610 0.87962 0.20312 -0.15329 -0.13466 1.17440 0.81412 0.75481 0.52544 0.76583 0.92249 0.92156 0.23987 -0.01213 0.10586 1.17438 0.81404 0.75174 0.58643 0.76115 0.95513 0.89538 0.22439 0.17540 0.05823 1.17491 0.81363 0.81242 0.39179 0.69857 0.74409 0.83224 0.08744 0.10464 0.11358 1.17445 0.81419 0.75062 0.60118 0.74931 0.92744 0.89434 0.07308 0.12025 0.15180 1.17445 0.81418 0.75066 0.60088 0.74399 0.92811 0.89872 0.07275 0.11943 0.15307 1.17423 0.81439 0.72795 0.67394 0.91504 0.87216 0.92979 0.20283 0.13467 0.22158 1.17423 0.81439 0.72788 0.67447 0.91624 0.87084 0.93030 0.20428 0.13205 0.22157 0.50741 0.19009 0.49691 0.21089 0.51443 0.22584 0.51182 0.22113 0.50333 0.23317 0.50416 0.22662 0.51273 0.29378 0.50403 0.22501 0.50333 0.23289 0.51268 0.29386 0.51518 0.25128 0.51241 0.22482 0.50996 0.25269 0.51662 0.26748 0.51668 0.26790 0.50999 0.25276 0.50727 0.27708 0.50801 0.23630 0.50906 0.27020 0.50726 0.27762 0.50901 0.27008 0.50785 0.23397 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 F F F O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.166244 -0.172025 -0.175557 -0.299002 -0.300113 -0.275644 -0.260545 -0.457740 -0.440497 0.121018 0.093263 0.551437 0.236805 0.231220 -0.480207 -0.407196 0.140972 0.129301 -0.758101 -0.762699 0.314713 -0.212249 -0.396275 0.226678 -0.256638 -0.256243 -0.666593 -0.666249 0.302497 0.292198 0.259726 0.267052 0.263502 0.269225 0.193494 0.270959 0.263778 0.193462 0.233538 0.262764 0.237350 0.215903 0.215420 0.237245 0.215647 0.255697 0.220738 0.215120 0.220910 0.258185 0.00000 -4.12672328e-01 1.77965456e+00 1.16099865e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0489 4.5234 2.9510 5.5018 -138.1369 -168.4228 -160.2514 4.0406 0.4916 21.8310 17.4668 -12.8191 -4.6477 4.0406 0.4916 21.8310 -25.3446 148.9002 26.7506 -25.9540 89.8304 -24.9383 -15.6628 58.4169 -49.9107 1.5517 -6078.1405 -5168.5381 -2245.6898 177.9637 -140.7905 249.3431 389.2675 -119.4765 308.7221 -1967.3421 -1563.3859 -1212.3788 9.4983 -55.7212 82.7862 0 -1428.8355895 8.089E-9 6.466E-6 12.9861418,-9.530662,-3.4554798,3.0040889,0.3654888,16.2307822 C01 [X(C20H22F3N1O4)] -0.4126723 1.7796546 1.1609986 @ -0.000005928 -0.000007328 -0.000010206 -0.000025156 -0.000005805 -0.000011507 -0.000000129 -0.000001512 -0.000009744 0.000007370 0.000003147 0.000005968 -0.000008889 -0.000003494 0.000015482 0.000003803 0.000000144 -0.000005089 -0.000005251 -0.000002950 -0.000011740 0.000011564 -0.000000743 -0.000003990 0.000006178 -0.000007652 -0.000002803 0.000002722 -0.000004879 -0.000002774 -0.000007832 0.000010720 -0.000003057 -0.000002056 0.000008930 0.000005672 -0.000007951 -0.000002337 0.000002665 -0.000005628 -0.000000742 0.000010328 -0.000002454 -0.000006925 -0.000000507 -0.000002232 -0.000000547 -0.000004627 -0.000007545 0.000004420 0.000005082 0.000005245 0.000004083 0.000010900 -0.000001645 -0.000010011 0.000003582 -0.000002108 0.000006390 -0.000000075 -0.000006721 0.000012848 -0.000020965 -0.000001302 0.000006862 -0.000004951 0.000001070 -0.000005931 0.000006255 0.000030320 -0.000000589 0.000024016 -0.000004962 0.000004347 -0.000002374 0.000009010 0.000003356 -0.000002280 -0.000002804 0.000003990 0.000000312 0.000004227 0.000001601 0.000001211 0.000001271 -0.000000884 0.000000022 -0.000001494 -0.000006104 0.000003451 0.000001545 -0.000001583 -0.000001110 -0.000000730 0.000003651 -0.000002520 0.000003612 0.000005665 0.000006713 0.000000492 0.000005249 -0.000002559 0.000002082 -0.000008540 0.000004517 0.000003503 -0.000007230 0.000004298 0.000004523 -0.000009758 -0.000001309 -0.000000306 -0.000003258 0.000001737 -0.000000515 0.000003614 -0.000004914 -0.000001946 0.000000724 -0.000007796 0.000001355 0.000004635 0.000002097 0.000001946 0.000002797 0.000000621 0.000001377 -0.000002020 0.000000345 0.000002163 0.000000448 0.000002801 0.000000876 0.000003279 -0.000000489 0.000001454 0.000002779 -0.000002268 0.000000774 0.000001782 0.000000836 -0.000000011 -0.000002599 0.000000542 -0.000001302 -0.000002223 0.000001939 -0.000001585 0.000000182 -0.000001741 375.2135095999997 AuxInfo=1/0/N:27,28,19,20,25,26,22,16,23,15,13,14,12,21,10,11,9,17,18,24,1,2,3,8,6,7,4,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19)(21,22,23)(25,26)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,25.1,26.1/rA:50FFFOOO1O1NCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s8s10;s8s11;s12;s12;s4s6s10;s5s7s11;s13;s14;s15;s16;s21s22;s1s2s3s21;s4;s5;s25;s26;s9;s8;s15;s16;s19;s19;s19;s20;s20;s20;s22;s23;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000211445 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H22F3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.2135095999997 0 1 AuxInfo=1/0/N:27,28,19,20,25,26,22,16,23,15,13,14,12,21,10,11,9,17,18,24,1,2,3,8,6,7,4,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19)(21,22,23)(25,26)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,25.1,26.1/rA:50FFFOOO1O1NCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s8s10;s8s11;s12;s12;s4s6s10;s5s7s11;s13;s14;s15;s16;s21s22;s1s2s3s21;s4;s5;s25;s26;s9;s8;s15;s16;s19;s19;s19;s20;s20;s20;s22;s23;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2007.inp" -scrdir="/scratch/" chk=000211445-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 000211445 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 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000045 0.154893 0.024436 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.075951e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2756.9406636901 324 760 324 104 104 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.2135095999997 AuxInfo=1/0/N:27,28,19,20,25,26,22,16,23,15,13,14,12,21,10,11,9,17,18,24,1,2,3,8,6,7,4,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19)(21,22,23)(25,26)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,25.1,26.1/rA:50FFFOOO1O1NCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s8s10;s8s11;s12;s12;s4s6s10;s5s7s11;s13;s14;s15;s16;s21s22;s1s2s3s21;s4;s5;s25;s26;s9;s8;s15;s16;s19;s19;s19;s20;s20;s20;s22;s23;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267157 0.000000 2.271438 2.260230 0.000000 8.109553 8.109993 6.859508 0.000000 7.813414 6.034891 6.899233 7.284404 0.000000 7.617667 7.587025 6.898806 2.334649 6.391158 0.000000 7.363326 6.117722 6.887446 6.397809 2.335529 4.865005 0.000000 6.873030 5.758948 5.057144 4.262969 4.267620 4.798522 4.799029 0.000000 6.276867 5.502452 5.297091 3.801098 3.792857 2.826877 2.813107 2.831183 0.000000 6.771444 6.240550 5.468841 2.426684 4.937810 2.412571 4.262105 2.391069 1.538174 0.000000 6.651152 5.360533 5.487337 4.937114 2.426920 4.261884 2.411147 2.391292 1.532599 2.538188 0.000000 4.885549 4.396513 4.284037 4.446539 4.466375 3.304639 3.295000 3.694199 1.543268 2.531380 2.546209 0.000000 6.964485 6.273099 5.274584 2.866224 5.135814 3.685693 5.069937 1.403959 2.536065 1.383801 2.869421 3.429048 0.000000 6.863664 5.430857 5.307496 5.130469 2.868183 5.066548 3.684868 1.405314 2.533541 2.868339 1.382994 3.446550 2.488702 0.000000 3.728008 3.099716 2.926645 5.177478 4.733808 4.507323 4.134071 3.647867 2.574599 3.273346 3.032413 1.413097 3.685171 3.488537 0.000000 5.060441 5.020100 5.035234 4.874212 5.397116 3.216535 3.704357 5.052495 2.568541 3.472259 3.735093 1.418247 4.595034 4.798475 2.435783 0.000000 7.399198 7.243788 6.328473 1.409653 6.143302 1.264103 5.049546 3.782347 2.528053 1.470685 3.824017 3.223923 2.536077 4.316859 4.180699 3.626343 0.000000 7.166571 5.702137 6.344847 6.147652 1.409353 5.048327 1.262413 3.786653 2.519498 3.826578 1.472543 3.234660 4.322912 2.538468 3.798455 4.087968 4.911918 0.000000 7.719652 7.248203 5.863466 2.753516 6.542837 4.428947 6.568463 2.448516 3.986170 2.603619 4.363216 4.742550 1.514306 3.782635 4.864727 5.799817 3.165315 5.812678 0.000000 7.553645 5.792752 5.931654 6.532472 2.756439 6.560403 4.429749 2.449431 3.983634 4.360540 2.603223 4.771640 3.781173 1.514234 4.582655 6.115244 5.802705 3.167972 4.825740 0.000000 2.435925 2.440907 2.435740 6.136917 5.827139 5.387753 5.111817 4.971433 3.875373 4.533629 4.391313 2.453844 4.961734 4.846785 1.414744 2.810057 5.214489 4.956030 5.984156 5.807733 0.000000 4.203910 4.642920 4.768236 5.885659 6.375482 4.369143 4.770369 6.076579 3.872291 4.680418 4.902053 2.460219 5.670506 5.859136 2.819207 1.411585 4.784027 5.179912 6.766603 7.077588 2.432543 0.000000 2.795108 3.456241 3.612394 6.460689 6.572544 5.343863 5.392566 6.055019 4.395891 5.127258 5.179491 2.852838 5.835326 5.890993 2.458678 2.450469 5.481098 5.557463 6.857785 6.957734 1.413354 1.411384 0.000000 1.413378 1.429149 1.425807 7.179710 6.517966 6.741343 6.233775 5.519280 5.077856 5.604507 5.317166 3.811175 5.724514 5.463012 2.504934 4.307480 6.410879 5.900994 6.580147 6.144840 1.497887 3.813341 2.529121 0.000000 8.984528 9.249558 7.955435 1.494822 8.551023 2.732452 7.407829 5.755488 4.985332 3.787259 6.248498 5.482798 4.360274 6.572888 6.311262 5.578807 2.458964 7.340229 4.124373 7.993368 7.105542 6.466907 7.186945 8.208989 0.000000 8.606621 6.785886 7.984562 8.555309 1.495096 7.402751 2.734998 5.760584 4.976141 6.250684 3.787803 5.496324 6.580058 4.362283 5.814704 6.180245 7.338719 2.458241 8.007091 4.127452 6.731875 7.047611 7.305167 7.416046 9.736147 0.000000 8.421288 9.055663 7.631964 2.493131 9.301879 3.295450 8.026930 6.476441 5.550239 4.490713 6.939638 5.630831 5.098611 7.311121 6.310973 5.509610 3.217552 8.030908 4.862652 8.769053 6.818914 6.089291 6.727987 7.861482 1.531735 10.471974 0.000000 7.951232 6.088845 7.649189 9.301200 2.493325 8.033883 3.294529 6.465388 5.539542 6.935415 4.486724 5.644839 7.302802 5.091140 5.737407 6.200086 8.030269 3.214104 8.760851 4.859504 6.368293 6.785844 6.870609 6.899104 10.473375 1.531636 11.024016 0.000000 7.016670 6.321474 6.266230 3.987888 3.982491 2.462187 2.462020 3.760093 1.103156 2.153848 2.152090 2.135515 3.352351 3.348888 3.425569 2.594623 2.610885 2.609078 4.716779 4.710851 4.581385 3.999613 4.821984 5.904527 4.950066 4.946754 5.598014 5.600156 0.000000 7.255445 6.086584 5.249069 4.857910 4.863188 5.700263 5.700895 1.020688 3.847847 3.300810 3.300698 4.615244 2.079879 2.081012 4.367983 5.990312 4.603616 4.607891 2.534061 2.535303 5.594063 6.934032 6.777708 5.915851 6.344252 6.350034 7.058734 7.044645 4.778273 0.000000 4.076163 3.026869 2.698863 5.309595 4.433882 5.020489 4.386152 2.914132 2.782033 3.278988 2.790094 2.177885 3.278074 2.812605 1.095066 3.432883 4.448172 3.735685 4.412445 3.746492 2.175228 3.914196 3.445279 2.697706 6.596422 5.654874 6.732191 5.665705 3.802514 3.488522 0.000000 6.128318 6.081400 6.095510 4.743228 5.614195 2.698121 3.629932 5.479648 2.747654 3.597588 4.013650 2.168563 4.891010 5.201485 3.422976 1.094248 3.445344 4.233178 6.076891 6.560220 3.904254 2.180748 3.443341 5.401628 5.265797 6.302609 5.312792 6.476719 2.328328 6.468157 4.332338 0.000000 8.737456 8.267009 6.942162 2.568498 6.955275 4.449757 6.914147 3.139422 4.441214 2.990485 4.845712 5.402858 2.168916 4.350208 5.735862 6.359971 3.233561 6.218939 1.103059 5.362241 6.901736 7.428805 7.678474 7.601215 3.784013 8.380511 4.792616 9.277804 4.969524 3.241239 5.354767 6.463192 0.000000 7.367795 7.222423 5.603413 2.477293 7.281013 4.341519 7.077208 3.247526 4.331407 2.910709 4.979421 4.796239 2.168312 4.552108 4.859671 5.697510 3.128111 6.433077 1.100537 5.681849 5.791984 6.512114 6.564230 6.368382 3.679652 8.727781 4.128137 9.366851 5.054581 3.380987 4.550312 6.014457 1.762042 0.000000 7.899672 7.283621 5.855537 3.848022 6.738784 5.492106 7.112404 2.498921 4.687999 3.479757 4.769828 5.393264 2.170503 3.892069 5.277686 6.568738 4.233895 6.210567 1.105898 4.631885 6.364012 7.469354 7.391025 6.735941 5.178637 8.230097 5.855939 8.961991 5.518359 2.127335 4.624674 6.950188 1.794470 1.795723 0.000000 7.137927 5.183462 5.700739 7.281211 2.461251 7.083758 4.331083 3.250731 4.334179 4.984362 2.910354 4.840605 4.554868 2.169609 4.484104 6.128083 6.434695 3.119931 5.683733 1.100505 5.551995 6.945222 6.708479 5.762435 8.727462 3.659235 9.390175 4.107438 5.053349 3.382506 3.672520 6.664054 6.314275 6.441082 5.497777 0.000000 8.561910 6.773246 7.009079 6.930859 2.590663 6.886239 4.464466 3.138314 4.432819 4.833900 2.991232 5.427897 4.344330 2.167914 5.450402 6.694624 6.193839 3.247701 5.360682 1.103180 6.717636 7.758707 7.779793 7.155160 8.347841 3.811748 9.266016 4.817289 4.956471 3.242646 4.713964 6.993502 5.704497 6.310632 5.209769 1.761612 0.000000 7.765999 6.054040 5.921811 6.729229 3.850194 7.107115 5.491766 2.499955 4.687223 4.768609 3.479265 5.418688 3.890800 2.170815 5.058527 6.815790 6.202460 4.235897 4.631055 1.105923 6.226171 7.719790 7.477020 6.375602 8.217895 5.180577 8.975517 5.846323 5.514172 2.128549 4.088024 7.324006 5.207564 5.497405 4.191588 1.796046 1.794053 0.000000 4.844721 5.523374 5.706458 6.476929 7.208096 4.781942 5.402288 7.096562 4.743187 5.523882 5.834208 3.449388 6.605663 6.869368 3.914130 2.175488 5.408100 5.990143 7.658556 8.101776 3.426209 1.094940 2.172288 4.697743 6.845458 7.748642 6.348004 7.441256 4.679167 7.975770 5.009125 2.512154 8.252735 7.348000 8.421487 7.963163 8.733387 8.778317 0.000000 2.434933 3.657409 3.907424 7.381351 7.510972 6.298375 6.356457 7.054002 5.489824 6.182330 6.239438 3.946778 6.847206 6.909041 3.448593 3.446134 6.473390 6.559855 7.791699 7.905859 2.179460 2.185105 1.093968 2.747918 8.016856 8.158318 7.403049 7.576189 5.895406 7.722476 4.345198 4.353934 8.640270 7.420615 8.286927 7.585113 8.758013 8.386063 2.514540 0.000000 9.425894 9.621564 8.540872 2.122466 8.442444 2.403204 7.106213 6.151868 4.982387 4.007294 6.271159 5.565207 4.812981 6.777396 6.587551 5.500794 2.578177 7.191957 4.830023 8.212141 7.410528 6.466886 7.369161 8.637859 1.103847 9.515354 2.187706 10.296239 4.703215 6.841843 6.962479 4.981694 4.421680 4.552759 5.916426 8.925552 8.463339 8.561722 6.742622 8.222424 0.000000 9.822256 10.047291 8.636398 2.055212 9.198156 3.729870 8.229280 6.143474 5.786539 4.457219 6.918801 6.405095 4.767213 7.080900 7.159505 6.616512 3.289476 8.066988 4.214647 8.418922 8.001145 7.521799 8.177133 9.021076 1.102388 10.427520 2.197443 11.249315 5.798425 6.598696 7.325889 6.325845 3.661728 3.797501 5.175287 9.238951 8.726447 8.538206 7.931541 9.005895 1.809905 0.000000 9.442678 7.506845 8.679414 9.202201 2.055264 8.218284 3.732959 6.154252 5.778107 6.922449 4.458776 6.421664 7.093007 4.772336 6.673155 7.198681 8.063467 3.289508 8.440308 4.219996 7.634776 8.095314 8.301918 8.217307 10.424490 1.102384 11.248039 2.197861 5.792132 6.611890 6.380104 7.320991 8.765823 9.248006 8.560017 3.775367 3.692563 5.181610 8.825912 9.156490 10.221952 11.039943 0.000000 9.072386 7.425905 8.557365 8.452100 2.122258 7.097121 2.407413 6.163309 4.972540 6.276523 4.009501 5.569571 6.791687 4.818542 6.132697 6.064484 7.192155 2.577954 8.236255 4.835171 7.061075 6.999858 7.461949 7.920413 9.518529 1.103904 10.290931 2.187554 4.698554 6.855368 6.126574 5.999208 8.509143 8.935048 8.585132 4.534288 4.448276 5.922607 7.591113 8.334861 9.177554 10.232382 1.810093 0.000000 9.307161 10.062147 8.636155 3.447341 10.291747 4.089799 8.915494 7.552331 6.550984 5.533525 7.962240 6.622258 6.164552 8.375172 7.345210 6.364235 4.190998 8.998320 5.866938 9.836244 7.783693 6.870336 7.573628 8.835491 2.171668 11.418798 1.106109 11.982457 6.496625 8.126618 7.811500 6.068876 5.693487 5.130521 6.846232 10.468144 10.297153 10.051033 6.990380 8.178719 2.547451 2.542556 12.204502 11.175948 0.000000 7.673619 8.379560 7.115003 2.794609 8.851670 2.821899 7.413280 6.387359 5.065249 4.261265 6.538620 4.927936 5.078830 7.066553 5.654556 4.612033 3.021283 7.527693 5.142190 8.560407 6.049506 5.094042 5.805901 7.174112 2.179754 9.948957 1.102591 10.390578 5.067299 7.071298 6.222368 4.414251 5.235032 4.446192 6.153847 9.074829 9.094318 8.864446 5.281593 6.455121 2.513095 3.108711 10.794394 9.749472 1.789125 0.000000 8.103334 8.817582 7.179980 2.733556 9.550651 3.994609 8.470993 6.354958 5.829853 4.662214 7.135971 5.821603 5.012511 7.332947 6.268013 5.859710 3.627492 8.342427 4.552390 8.734899 6.711506 6.336088 6.753381 7.581136 2.186090 10.800522 1.104001 11.306312 6.074414 6.813522 6.585186 5.857424 4.606156 3.646575 5.428372 9.355297 9.320161 8.818222 6.691594 7.377179 3.107014 2.550307 11.549956 10.726874 1.790260 1.795710 0.000000 8.801403 6.965788 8.649074 10.292846 3.447480 8.920774 4.088923 7.543815 6.539519 7.958860 5.530045 6.632283 8.369385 6.158732 6.767355 7.063408 8.997994 4.187529 9.831965 5.865291 7.316221 7.588566 7.713843 7.830776 11.421256 2.171370 11.980268 1.106122 6.497877 8.115658 6.744948 7.268325 10.314895 10.447410 10.041743 5.109276 5.720816 6.838760 8.147422 8.352961 11.182649 12.208629 2.543374 2.546706 12.910870 11.321235 12.307064 0.000000 7.611082 5.579148 7.211093 9.545976 2.734755 8.481567 3.993490 6.337887 5.821017 7.129766 4.657667 5.844231 7.318493 5.002071 5.675109 6.550882 8.341062 3.624780 8.717055 4.547115 6.248551 7.050965 6.919137 6.548506 10.799827 2.186331 11.310590 1.103967 6.078011 6.791335 5.446683 6.981781 9.319911 9.323700 8.793576 3.626717 4.629608 5.413812 7.794337 7.578023 10.729936 11.545412 2.550791 3.107144 12.313766 10.703939 11.489699 1.790326 0.000000 7.202127 5.524484 7.112969 8.850045 2.794228 7.427022 2.818887 6.369495 5.053297 6.531508 4.255042 4.936575 7.051634 5.067326 5.077841 5.324571 7.528443 3.016307 8.542977 5.136362 5.587836 5.811331 5.940624 6.226387 9.952739 2.179696 10.389668 1.102528 5.072849 7.049244 5.192189 5.618549 9.097703 9.041029 8.840249 4.428088 5.255120 6.140117 6.411473 6.618105 9.762039 10.797795 3.108986 2.513090 11.324638 9.682438 10.694352 1.788909 1.795520 0.000000 C20H22F3NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.2135095999997 AuxInfo=1/0/N:27,28,19,20,25,26,22,16,23,15,13,14,12,21,10,11,9,17,18,24,1,2,3,8,6,7,4,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19)(21,22,23)(25,26)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,25.1,26.1/rA:50FFFOOO1O1NCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s8s10;s8s11;s12;s12;s4s6s10;s5s7s11;s13;s14;s15;s16;s21s22;s1s2s3s21;s4;s5;s25;s26;s9;s8;s15;s16;s19;s19;s19;s20;s20;s20;s22;s23;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1701344 0.1395926 0.1030601 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= 22578 NPrTT= 116094 LenC2= 18879 LenP2D= 57221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.93D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 307 308 309 310 310 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1428.24501853765 -1428.38445111561 -0.139432577962 -1428.38329192984 0.001159185776 -1427.76355121487 0.619740714966 -1427.76330913016 0.000242084710 -1426.60265914130 1.160649988864 -1427.86365129499 -1.260992153693 -1428.74633466447 -0.882683369486 -1428.78815623360 -0.041821569122 -1428.82866521826 -0.040508984660 -1428.83445085898 -0.005785640726 -1428.83546707794 -0.001016218954 -1428.83552251034 -0.000055432407 -1428.83553240149 -0.000009891145 -1428.83553500413 -0.000002602642 -1428.83553531488 -0.000000310751 -1428.83553535985 -0.000000044975 -1428.83553536777 -0.000000007913 -1428.83553536819 -0.000000000421 -1428.83553536833 -0.000000000146 -1428.83553536829 0.000000000049 -1428.83553537 21 1.422125057238e+03 -8.862810038517e+03 3.254908782220e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 939524096 MDV= 939308035 LenX= 939308035 LenY= 939202618 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523268 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= 710000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 6.30D+02 1.40D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 3.88D+02 3.35D+00. 150 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 1.25D+00 8.29D-02. 150 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 4.92D-04 2.17D-03. 101 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 7.86D-08 2.53D-05. 11 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 1.27D-11 2.22D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 4.19D-15 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 715 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.524 11.774 215.228 -5.164 -19.356 246.627 418.526 9.208 355.876 -31.668 -33.325 588.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10615.500S 2017-11-19T19:41:54.000+01:00 -24.29784 -24.29194 -24.28853 -18.79680 -18.79555 -18.74723 -18.74591 -14.06388 -10.14189 -10.02035 -10.01898 -9.97877 -9.97858 -9.95315 -9.95147 -9.93547 -9.92300 -9.92297 -9.92176 -9.92019 -9.91996 -9.91826 -9.91380 -9.91370 -9.91278 -9.90821 -9.89124 -9.88883 -1.17617 -1.10332 -1.09451 -0.99413 -0.99291 -0.91634 -0.91527 -0.91144 -0.79804 -0.75885 -0.75869 -0.71551 -0.69930 -0.69730 -0.68422 -0.67217 -0.65875 -0.62947 -0.61089 -0.59854 -0.59658 -0.56771 -0.55740 -0.55369 -0.53685 -0.50312 -0.50210 -0.49424 -0.49346 -0.47979 -0.47559 -0.45449 -0.44492 -0.43645 -0.42840 -0.42054 -0.41586 -0.40984 -0.40460 -0.39788 -0.39510 -0.38962 -0.38807 -0.38552 -0.38142 -0.37986 -0.37911 -0.37638 -0.37303 -0.36605 -0.35715 -0.35384 -0.35085 -0.34786 -0.34666 -0.34451 -0.33963 -0.33812 -0.33285 -0.33269 -0.32791 -0.32256 -0.32074 -0.31390 -0.31158 -0.30399 -0.28701 -0.28555 -0.24944 -0.24717 -0.24283 -0.23659 -0.22714 -0.22088 -0.21982 -0.18936 -0.09437 -0.06169 -0.04909 -0.04409 0.02825 0.03124 0.03347 0.04137 0.05172 0.05382 0.05703 0.06031 0.08154 0.08480 0.09544 0.09732 0.09911 0.10558 0.10768 0.11180 0.11477 0.13015 0.13353 0.13718 0.13926 0.14139 0.14688 0.15191 0.15872 0.15998 0.16081 0.16165 0.16738 0.17192 0.17313 0.17535 0.18245 0.19335 0.19570 0.19796 0.19928 0.20343 0.20845 0.21181 0.21689 0.22060 0.22555 0.23155 0.23746 0.24127 0.24444 0.24985 0.25280 0.25632 0.26309 0.26713 0.27025 0.27369 0.27879 0.28276 0.28332 0.28663 0.28698 0.29918 0.30605 0.30876 0.31459 0.31578 0.31934 0.32883 0.33208 0.33794 0.34489 0.34910 0.35067 0.36505 0.37159 0.37949 0.38120 0.38625 0.39033 0.39446 0.39745 0.40555 0.40823 0.41222 0.41472 0.41825 0.42513 0.43810 0.44427 0.45476 0.45852 0.47155 0.48016 0.48545 0.49399 0.50041 0.50314 0.51119 0.51760 0.53193 0.53867 0.54381 0.55603 0.56255 0.56712 0.58530 0.59904 0.61632 0.61783 0.64803 0.65343 0.66127 0.68994 0.69496 0.70012 0.72406 0.73631 0.74804 0.75871 0.76989 0.77255 0.77990 0.78844 0.79443 0.80556 0.81356 0.82970 0.84881 0.85211 0.85657 0.86405 0.87475 0.87893 0.88757 0.89755 0.90808 0.91043 0.93370 0.94375 0.94518 0.95595 0.95749 0.96866 0.97545 1.00638 1.01710 1.03623 1.04169 1.04345 1.04852 1.05500 1.06068 1.06883 1.07477 1.08141 1.08445 1.08721 1.09527 1.10054 1.10161 1.11048 1.11780 1.12343 1.13018 1.13321 1.14004 1.14380 1.15945 1.17190 1.17687 1.21101 1.22604 1.25394 1.28100 1.29025 1.31114 1.31861 1.36507 1.36683 1.41414 1.43383 1.48621 1.53921 1.72708 1.74104 1.77669 1.78264 1.78828 1.86982 2.19752 22.24938 22.38342 22.42575 22.43790 22.49469 22.49790 22.56384 22.58248 22.59591 22.59839 22.61785 22.62013 22.62549 22.64126 22.67166 22.71113 22.71974 22.73101 22.74008 22.79435 31.49549 41.53329 41.53983 41.57936 41.58346 52.90993 52.94516 53.07177 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 F F F O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.166257 -0.172023 -0.175560 -0.299063 -0.300162 -0.275792 -0.260594 -0.458076 -0.441016 0.120893 0.093123 0.551685 0.237465 0.231600 -0.479864 -0.407171 0.141164 0.129378 -0.758239 -0.762797 0.314329 -0.212266 -0.396196 0.226715 -0.256482 -0.256059 -0.666668 -0.666412 0.302673 0.292204 0.259652 0.266960 0.263495 0.269211 0.193502 0.270950 0.263786 0.193462 0.233550 0.262763 0.237326 0.215848 0.215352 0.237191 0.215656 0.255687 0.220758 0.215139 0.220954 0.258223 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F F O O O O N C C C C C C C C C C C C C C C C C C C C -0.166257 -0.172023 -0.175560 -0.299063 -0.300162 -0.275792 -0.260594 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