Gaussian 09 GINC-KIMIK2068 CBGUSER 000273798 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.2160999999998 0 1 AuxInfo=1/0/N:21,19,22,20,17,15,18,16,9,6,7,12,11,8,14,10,5,13,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.3,20.2,22.1/rA:38O1NN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s6;s2;s7s10;s3s4;s1s2s9;s3s8;s8;s10;s11;s14;s15;s16;s17s20;s18s19;s5;s6;s6;s7;s7;s9;s9;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7002.inp" -scrdir="/scratch/" chk=000273798.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 000273798 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 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 13 5 10 13 12 14 5 6 8 12 7 23 9 24 25 11 26 27 14 15 13 28 29 11 16 17 30 18 19 31 20 32 21 33 22 34 22 35 21 36 37 38 1.2144 1.5054 1.4311 1.4067 1.3037 1.4471 1.5475 1.5436 1.5216 1.5553 1.5556 1.1192 1.5322 1.1102 1.1108 1.503 1.107 1.1055 1.4323 1.3802 1.5155 1.1112 1.1126 1.4249 1.3889 1.3831 1.0852 1.3857 1.4101 1.0872 1.4057 1.0917 1.409 1.0873 1.4077 1.0889 1.3947 1.0895 1.3946 1.0899 1.0882 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 12 5 5 5 6 6 8 2 2 2 4 4 7 4 4 4 9 9 24 5 5 5 11 11 26 4 4 14 6 6 6 13 13 28 2 2 11 7 7 10 3 3 4 1 1 2 3 3 8 8 8 19 10 10 20 11 11 21 14 14 22 15 15 22 16 16 21 17 17 20 18 18 19 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 20 20 20 21 21 21 22 22 22 10 13 13 14 6 8 12 8 12 12 4 7 23 7 23 23 9 24 25 24 25 25 11 26 27 26 27 27 14 15 15 13 28 29 28 29 29 11 16 16 10 17 17 4 30 30 2 9 9 8 18 18 19 31 31 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 20 37 37 19 38 38 109.9859 121.0763 127.3088 107.6726 111.7208 111.4426 111.5859 111.8403 109.9553 99.7282 109.0701 105.1613 108.3609 115.2876 108.6291 110.1038 114.9185 109.5094 109.2611 108.6664 109.2761 104.715 104.7822 112.5587 110.8399 111.4009 111.4704 105.919 107.5365 132.0818 120.3813 114.0927 110.5759 109.897 108.4524 108.3401 105.0661 109.5344 128.3756 122.0864 110.5252 129.7072 119.7674 114.296 124.9514 120.7524 121.9451 124.5575 113.4358 110.7561 127.6757 121.5676 118.1453 121.58 120.2747 117.2659 120.9771 121.7564 118.6331 121.0987 120.268 117.4397 121.1091 121.4512 121.2306 119.0636 119.7058 121.2471 118.8946 119.8582 120.9992 119.144 119.8567 121.2353 119.0186 119.7461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 10 10 10 13 13 13 5 5 13 13 5 5 10 10 14 14 12 12 6 6 6 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 6 6 12 12 5 5 6 6 8 8 2 2 2 4 4 4 23 23 23 4 4 4 24 24 24 25 25 25 5 5 26 26 27 27 4 4 15 15 4 4 14 14 6 6 28 28 29 29 2 2 16 16 2 2 11 11 7 7 10 10 3 3 8 8 8 8 31 31 10 10 32 32 11 11 33 33 14 14 34 34 15 15 35 35 16 16 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 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 5 5 5 5 5 5 10 10 10 10 13 13 13 13 12 12 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 21 21 21 21 4 7 23 4 7 23 11 16 11 16 1 9 1 9 4 30 8 18 2 7 23 2 7 23 2 7 23 9 24 25 9 24 25 9 24 25 14 15 14 15 14 15 3 30 3 30 3 30 11 26 27 11 26 27 11 26 27 13 28 29 13 28 29 13 28 29 10 17 10 17 10 17 3 18 3 18 19 31 19 31 1 2 1 2 1 2 7 17 7 17 20 32 20 32 21 33 21 33 22 34 22 34 22 35 22 35 21 36 21 36 20 37 20 37 19 38 19 38 18 38 18 38 17 37 17 37 -124.119 0.0709 117.7911 42.3423 166.5323 -75.7475 -0.7131 179.967 -166.1121 14.5679 -174.4644 8.267 -10.5219 172.2095 -0.7549 179.1073 0.1084 -179.6267 -53.5806 -171.574 64.3406 -179.5033 62.5033 -61.5821 69.9713 -48.0221 -172.1075 17.3547 -105.2614 140.5799 143.0588 20.4426 -93.7161 -107.1137 130.2702 16.1114 -118.8156 61.419 115.3276 -64.4378 -0.8881 179.3465 118.866 -61.0026 -116.5876 63.5438 1.0453 -178.8232 0.549 -120.6671 120.9134 120.7077 -0.5084 -118.9279 -115.9843 122.7996 4.3801 33.1466 -89.4153 155.0448 156.2146 33.6527 -81.8872 -90.0705 147.3676 31.8277 -1.0082 179.1602 120.9676 -58.864 -120.9526 59.2159 0.5671 -179.6791 -179.6348 0.1191 179.7141 -0.2377 -0.0266 -179.9784 135.362 -47.4524 -100.9232 76.2624 12.611 -170.2034 1.0947 -179.0546 -179.5345 0.3162 178.8889 -1.3769 -0.3547 179.3796 179.7554 -0.0645 -0.0629 -179.8828 179.6083 -0.4113 -0.1009 179.8796 -0.0781 179.9767 179.8743 -0.0709 0.154 -179.9164 -179.5781 0.3516 -0.1321 179.9893 179.6894 -0.1892 -0.0047 179.9849 -179.9851 0.0045 0.096 -179.8935 -179.9592 0.0514 0.0873 179.9651 -179.8416 0.0361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12206 LenP2D= 39972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.84D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00444 0.00774 0.00866 0.00978 0.01244 0.01333 0.01438 0.01763 0.01782 0.01820 0.02026 0.02040 0.02075 0.02077 0.02082 0.02087 0.02129 0.02148 0.02155 0.02172 0.02182 0.02211 0.02260 0.02490 0.02747 0.03723 0.03850 0.04124 0.04475 0.04609 0.04951 0.05619 0.05893 0.06079 0.06468 0.07859 0.08200 0.08480 0.08873 0.09492 0.09971 0.10340 0.12215 0.14453 0.15102 0.15744 0.15999 0.16000 0.16000 0.16000 0.16002 0.16007 0.16025 0.18366 0.20626 0.21556 0.21973 0.22001 0.22608 0.22635 0.23569 0.24172 0.24542 0.24661 0.24986 0.25227 0.25758 0.26605 0.26990 0.28959 0.29115 0.29588 0.30637 0.31705 0.32164 0.32428 0.32477 0.32496 0.32676 0.32932 0.33095 0.34629 0.34790 0.34829 0.34887 0.34959 0.35049 0.35127 0.35285 0.35774 0.35979 0.37189 0.37836 0.39900 0.41482 0.41534 0.41826 0.43399 0.44070 0.45401 0.45594 0.46726 0.47062 0.48133 0.52594 0.61666 0.85990 RFO step: Lambda=-2.27691756D-07. 1 2 0.00099683 0.00000075 0.00000513 0.00000512 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 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 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.39649 2.82902 2.69356 2.62982 2.49393 2.73884 2.97034 2.98333 2.88309 2.90798 2.95248 2.09321 2.94269 2.08586 2.08739 2.87880 2.08829 2.08696 2.69174 2.65247 2.88878 2.09520 2.08204 2.68080 2.66693 2.65322 2.06960 2.65587 2.68520 2.07300 2.67653 2.06261 2.68150 2.07084 2.67910 2.06782 2.67837 2.07050 2.67469 2.07059 2.06984 2.07034 1.93749 2.10525 2.23850 1.85286 1.90456 1.94181 1.93147 1.99450 1.95117 1.73586 1.90395 1.83039 1.90446 2.02950 1.86599 1.92728 1.98683 1.90618 1.90372 1.90412 1.89881 1.85994 1.81975 1.94533 1.93231 1.95216 1.94986 1.86608 1.87809 2.30412 2.10097 1.97045 1.91434 1.93218 1.89227 1.87812 1.87338 1.91092 2.24170 2.13055 1.92605 2.26432 2.09282 2.01285 2.11635 2.15399 2.15753 2.16863 1.95702 1.94511 2.21252 2.12554 2.06563 2.12362 2.09390 2.04766 2.10148 2.13405 2.07781 2.10442 2.10095 2.05449 2.10312 2.12556 2.11005 2.08731 2.08582 2.11761 2.07785 2.08773 2.09991 2.09140 2.09187 2.10968 2.08829 2.08521 -2.17068 0.01481 2.07967 0.90930 3.09479 -1.12353 -0.00578 3.13083 -3.07984 0.05677 -3.12361 0.01598 -0.05528 3.08431 -0.00348 3.13831 0.00641 3.14103 -0.93577 -3.00021 1.12144 3.13086 1.06642 -1.09512 1.21829 -0.84615 -3.00769 0.15638 -1.97633 2.28043 2.34264 0.20993 -1.81650 -1.98593 2.16455 0.13812 -2.03186 1.10517 2.08485 -1.06130 0.00423 3.14126 2.04349 -1.09831 -2.11279 1.02860 -0.00042 3.14097 -0.01735 -2.12632 2.08206 2.08692 -0.02205 -2.09685 -2.06671 2.10751 0.03270 0.74143 -1.37082 2.84825 2.87528 0.76303 -1.30108 -1.38533 2.78560 0.72149 0.01497 -3.12374 2.11937 -1.01933 -2.07262 1.07186 -0.00675 3.14141 3.13877 0.00375 -3.13914 0.01060 -0.00259 -3.13604 2.28098 -0.85860 -1.87747 1.26614 0.14361 -2.99597 -0.00630 3.13273 3.13990 -0.00425 -3.13422 0.00575 0.00182 -3.14140 -3.14063 0.00247 0.00409 -3.13600 -3.13687 0.00276 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0.00065 0.00084 0.00065 0.00113 0.00095 0.00053 0.00022 0.00022 -0.00009 -0.00021 -0.00026 0.00018 0.00014 -0.00018 0.00001 -0.00036 -0.00017 -0.00013 0.00005 -0.00050 -0.00034 -0.00020 -0.00003 0.00032 0.00031 -0.00005 -0.00006 0.00030 0.00027 0.00010 0.00007 -0.00043 -0.00027 -0.00006 0.00009 -0.00012 -0.00013 -0.00008 -0.00008 0.00006 0.00004 0.00007 0.00005 -0.00008 -0.00003 -0.00006 -0.00001 0.00012 0.00008 -0.00003 -0.00008 -0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00005 0.00002 -0.00003 2.39667 2.82899 2.69347 2.62956 2.49402 2.73881 2.96992 2.98382 2.88306 2.90785 2.95256 2.09321 2.94284 2.08584 2.08737 2.87883 2.08826 2.08697 2.69166 2.65247 2.88865 2.09520 2.08200 2.68070 2.66691 2.65318 2.06955 2.65589 2.68513 2.07298 2.67646 2.06263 2.68147 2.07081 2.67901 2.06781 2.67838 2.07048 2.67467 2.07059 2.06981 2.07033 1.93756 2.10526 2.23836 1.85278 1.90447 1.94241 1.93174 1.99397 1.95094 1.73585 1.90387 1.83032 1.90471 2.02916 1.86614 1.92740 1.98675 1.90604 1.90371 1.90397 1.89900 1.86015 1.81972 1.94522 1.93216 1.95245 1.94967 1.86626 1.87809 2.30408 2.10100 1.97041 1.91421 1.93220 1.89228 1.87806 1.87360 1.91091 2.24171 2.13055 1.92606 2.26427 2.09285 2.01289 2.11608 2.15422 2.15745 2.16855 1.95719 1.94515 2.21248 2.12554 2.06560 2.12364 2.09392 2.04764 2.10151 2.13403 2.07779 2.10435 2.10104 2.05448 2.10313 2.12558 2.11006 2.08732 2.08581 2.11763 2.07780 2.08776 2.09990 2.09145 2.09184 2.10969 2.08829 2.08520 -2.16958 0.01540 2.08050 0.90932 3.09430 -1.12379 -0.00585 3.13042 -3.07874 0.05754 -3.12307 0.01633 -0.05602 3.08338 -0.00370 3.13987 0.00621 3.14116 -0.93633 -3.00039 1.12121 3.13061 1.06655 -1.09504 1.21757 -0.84649 -3.00808 0.15722 -1.97514 2.28144 2.34381 0.21146 -1.81514 -1.98523 2.16560 0.13900 -2.03298 1.10441 2.08377 -1.06203 0.00365 3.14104 2.04478 -1.09884 -2.11158 1.02799 0.00009 3.13966 -0.01819 -2.12742 2.08091 2.08573 -0.02350 -2.09836 -2.06785 2.10610 0.03125 0.74075 -1.37140 2.84748 2.87425 0.76210 -1.30221 -1.38609 2.78495 0.72064 0.01580 -3.12309 2.12020 -1.01868 -2.07149 1.07281 -0.00623 -3.14156 3.13899 0.00366 -3.13935 0.01034 -0.00241 -3.13590 2.28079 -0.85859 -1.87783 1.26597 0.14347 -2.99592 -0.00680 3.13239 3.13971 -0.00428 -3.13390 0.00605 0.00178 -3.14145 -3.14033 0.00274 0.00418 -3.13592 -3.13730 0.00248 -0.00298 3.13680 0.00070 -3.13847 3.13433 -0.00484 0.00070 3.14155 -3.13922 0.00163 -0.00178 3.14048 3.13833 -0.00260 0.00123 3.14004 -3.13854 0.00028 -0.00012 -3.13894 3.13906 0.00023 -0.00070 3.14023 -3.14154 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000020 0.005653 0.000997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.071426e-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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 13 5 10 13 12 14 5 6 8 12 7 23 9 24 25 11 26 27 14 15 13 28 29 11 16 17 30 18 19 31 20 32 21 33 22 34 22 35 21 36 37 38 1.2682 1.4971 1.4254 1.3916 1.3197 1.4493 1.5718 1.5787 1.5257 1.5388 1.5624 1.1077 1.5572 1.1038 1.1046 1.5234 1.1051 1.1044 1.4244 1.4036 1.5287 1.1087 1.1018 1.4186 1.4113 1.404 1.0952 1.4054 1.4209 1.097 1.4164 1.0915 1.419 1.0958 1.4177 1.0942 1.4173 1.0957 1.4154 1.0957 1.0953 1.0956 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 10 12 5 5 5 6 6 8 2 2 2 4 4 7 4 4 4 9 9 24 5 5 5 11 11 26 4 4 14 6 6 6 13 13 28 2 2 11 7 7 10 3 3 4 1 1 2 3 3 8 8 8 19 10 10 20 11 11 21 14 14 22 15 15 22 16 16 21 17 17 20 18 18 19 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 20 20 20 21 21 21 22 22 22 10 13 13 14 6 8 12 8 12 12 4 7 23 7 23 23 9 24 25 24 25 25 11 26 27 26 27 27 14 15 15 13 28 29 28 29 29 11 16 16 10 17 17 4 30 30 2 9 9 8 18 18 19 31 31 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 20 37 37 19 38 38 111.0101 120.6219 128.2568 106.1609 109.123 111.2573 110.6649 114.2762 111.794 99.4573 109.0883 104.8738 109.1176 116.282 106.9134 110.4249 113.8372 109.2162 109.0753 109.0982 108.7937 106.5669 104.2639 111.4594 110.7133 111.8507 111.7187 106.9186 107.6065 132.0162 120.3768 112.8987 109.6834 110.7058 108.4192 107.6086 107.3368 109.4874 128.4402 122.0718 110.3546 129.7358 119.9095 115.3276 121.2578 123.4146 123.6176 124.2534 112.1289 111.4464 126.7678 121.7845 118.352 121.6745 119.9719 117.322 120.4058 122.2721 119.0499 120.5745 120.3756 117.7139 120.5001 121.7859 120.8967 119.5942 119.5089 121.3302 119.0518 119.618 120.3162 119.8283 119.8556 120.8758 119.6504 119.4736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 10 10 10 13 13 13 5 5 13 13 5 5 10 10 14 14 12 12 6 6 6 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 6 6 12 12 5 5 6 6 8 8 2 2 2 4 4 4 23 23 23 4 4 4 24 24 24 25 25 25 5 5 26 26 27 27 4 4 15 15 4 4 14 14 6 6 28 28 29 29 2 2 16 16 2 2 11 11 7 7 10 10 3 3 8 8 8 8 31 31 10 10 32 32 11 11 33 33 14 14 34 34 15 15 35 35 16 16 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 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 5 5 5 5 5 5 10 10 10 10 13 13 13 13 12 12 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 21 21 21 4 7 23 4 7 23 11 16 11 16 1 9 1 9 4 30 8 18 2 7 23 2 7 23 2 7 23 9 24 25 9 24 25 9 24 25 14 15 14 15 14 15 3 30 3 30 3 30 11 26 27 11 26 27 11 26 27 13 28 29 13 28 29 13 28 29 10 17 10 17 10 17 3 18 3 18 19 31 19 31 1 2 1 2 1 2 7 17 7 17 20 32 20 32 21 33 21 33 22 34 22 34 22 35 22 35 21 36 21 36 20 37 20 37 19 38 19 38 18 38 18 38 17 37 17 -124.3706 0.8484 119.1566 52.0992 177.3182 -64.3736 -0.3309 179.3833 -176.4617 3.2525 -178.9696 0.9158 -3.1675 176.7179 -0.1996 179.8118 0.3674 179.9678 -53.6159 -171.8995 64.2536 179.385 61.1013 -62.7455 69.8028 -48.4808 -172.3277 8.9601 -113.2354 130.6587 134.2235 12.0281 -104.0778 -113.7853 124.0193 7.9134 -116.4169 63.3216 119.4533 -60.8081 0.2424 179.981 117.0832 -62.9285 -121.054 58.9343 -0.0238 179.9645 -0.9943 -121.8293 119.2931 119.5718 -1.2632 -120.1408 -118.4136 120.7514 1.8738 42.4809 -78.5422 163.1929 164.7413 43.7183 -74.5466 -79.3738 159.6032 41.3383 0.8575 -178.9769 121.4309 -58.4036 -118.7525 61.413 -0.387 -180.0103 179.8382 0.2148 -179.8596 0.6072 -0.1484 -179.6816 130.6903 -49.1942 -107.5709 72.5446 8.2281 -171.6564 -0.361 179.4922 179.9032 -0.2436 -179.5776 0.3293 0.1045 -179.9887 -179.9449 0.1415 0.2341 -179.6795 -179.7297 0.158 -0.1673 179.7204 0.0472 -179.814 179.5885 -0.2726 0.0368 179.9951 -179.8681 0.0901 -0.0971 179.9379 179.8167 -0.1483 0.0632 179.9068 -179.8229 0.0206 -0.0049 -179.8487 179.8563 0.0125 -0.0401 179.9248 -179.9981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 AuxInfo=1/0/N:21,19,22,20,17,15,18,16,9,6,7,12,11,8,14,10,5,13,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.3,20.2,22.1/rA:38O1NN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s6;s2;s7s10;s3s4;s1s2s9;s3s8;s8;s10;s11;s14;s15;s16;s17s20;s18s19;s5;s6;s6;s7;s7;s9;s9;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293766 0.000000 5.698054 4.286812 0.000000 4.048013 2.486594 2.405655 0.000000 3.654779 1.505412 3.494899 1.547460 0.000000 3.599405 2.910892 3.452122 1.543625 2.558408 0.000000 4.699739 2.431259 3.603287 2.621257 1.555580 3.971326 0.000000 5.544988 3.846734 2.369507 1.521629 2.536053 2.538849 3.131728 0.000000 2.420686 2.443651 4.701771 2.592948 2.795018 1.532190 4.310681 3.828119 0.000000 2.925371 1.431067 4.755761 3.522062 2.405592 4.230175 2.406473 4.756967 3.826434 0.000000 4.282489 2.332817 4.426942 3.592575 2.423181 4.724412 1.502971 4.457871 4.702016 1.424922 0.000000 4.395150 3.086473 1.303730 1.555279 2.566005 2.537789 3.016646 2.352452 3.558348 3.675247 3.653346 0.000000 1.214429 1.406684 4.802990 2.911615 2.535978 2.557402 3.766314 4.378049 1.515544 2.543027 3.686557 3.516562 0.000000 6.311441 4.668258 1.447061 2.383333 3.490141 3.461305 3.658702 1.432314 4.854455 5.327426 4.862742 2.222418 5.244621 0.000000 6.407687 4.687581 3.668403 2.652400 3.284245 3.310795 3.859964 1.380181 4.451246 5.662812 5.303724 3.725637 5.198937 2.440496 0.000000 2.978949 2.538634 5.849018 4.776999 3.761866 5.283888 3.729949 6.090204 4.639271 1.388855 2.462074 4.747529 3.158463 6.587541 7.031279 0.000000 5.329082 3.634156 5.316987 4.889381 3.787178 6.073377 2.613033 5.631253 6.043853 2.429047 1.383092 4.720606 4.921478 5.836559 6.459949 2.849463 0.000000 7.689729 5.993059 2.542713 3.710778 4.719628 4.691376 4.697701 2.459647 6.129830 6.597367 5.971898 3.564512 6.605589 1.385728 2.855797 7.872295 6.814125 0.000000 7.775215 6.008171 4.203828 3.876155 4.561551 4.574542 4.845819 2.393602 5.816041 6.872310 6.332967 4.642000 6.572414 2.769742 1.410093 8.251983 7.352690 2.441931 0.000000 4.360005 3.762561 6.536999 5.808792 4.745223 6.519411 4.276047 6.985790 6.000798 2.386153 2.790083 5.601370 4.543108 7.324267 7.931143 1.405706 2.440125 8.515900 9.047722 0.000000 5.346395 4.181647 6.313483 5.857197 4.757719 6.850414 3.851920 6.797599 6.586737 2.765720 2.401220 5.593016 5.256837 7.008462 7.692440 2.440246 1.408983 8.059765 8.662644 1.394611 0.000000 8.322823 6.550009 3.775432 4.278994 5.139699 5.129789 5.194620 2.784386 6.518574 7.267745 6.617041 4.579215 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13241 0.85927 0.96936 0.83538 1.13181 1.25613 1.03204 0.25711 0.38527 0.34718 1.15923 0.83091 0.82052 0.75319 0.95984 0.98134 1.13437 0.15515 0.09244 0.36989 1.15985 0.83019 0.89296 0.77737 0.90345 0.91548 1.07388 -0.00262 0.19700 0.26228 1.17430 0.81372 0.72245 0.58368 0.87091 0.87979 0.86316 -0.04921 0.03744 -0.02229 1.17441 0.81395 0.72935 0.62225 0.78871 0.87291 0.90869 0.02751 0.06854 0.16596 1.17426 0.81415 0.71927 0.65787 0.89561 0.84027 0.93511 0.14510 0.05154 0.25408 1.17420 0.81408 0.71864 0.69893 0.89575 0.86341 0.94182 0.10097 0.13883 0.22931 1.17434 0.81375 0.74992 0.42437 0.87158 0.82759 0.91004 -0.04758 0.09049 -0.09620 1.17421 0.81414 0.72219 0.66285 0.86293 0.91031 0.92466 0.06810 0.17955 0.19135 1.17437 0.81386 0.76513 0.32291 0.90424 0.85581 0.82835 -0.06077 -0.03244 0.17488 1.17432 0.81389 0.75526 0.36787 0.88751 0.92581 0.80273 -0.09381 -0.09455 0.19004 1.17450 0.81388 0.77437 0.53473 0.89843 0.77570 0.87336 0.15432 0.16934 0.17638 1.17446 0.81404 0.78845 0.23815 0.90850 0.84787 0.76356 0.05331 0.14210 0.15950 1.17441 0.81379 0.76534 0.40186 0.89105 0.85260 0.83801 -0.01463 0.14396 0.18386 1.17432 0.81400 0.74927 0.54451 0.89120 0.83764 0.91437 0.10605 0.23016 0.17661 1.17432 0.81404 0.75072 0.53461 0.89501 0.96250 0.78552 0.07115 0.13555 0.22710 1.17433 0.81406 0.74986 0.54382 0.91428 0.94140 0.78533 0.07073 0.17630 0.23172 1.17435 0.81403 0.75297 0.54694 0.88795 0.83006 0.91492 0.08285 0.20518 0.10338 1.17439 0.81411 0.75537 0.51901 0.88788 0.81804 0.91224 0.09428 0.13455 0.13172 1.17439 0.81411 0.75491 0.53004 0.93079 0.91593 0.77260 0.14595 -0.05598 0.23615 1.17437 0.81415 0.75379 0.51350 0.90958 0.93488 0.78036 0.05225 0.08835 0.22567 1.17439 0.81413 0.75537 0.52893 0.90464 0.82612 0.88852 0.15956 0.17115 -0.00162 0.51369 0.23393 0.51237 0.24515 0.51149 0.23862 0.50882 0.22612 0.51157 0.24763 0.50746 0.26473 0.50480 0.24278 0.51642 0.19481 0.51973 0.23351 0.50786 0.19087 0.51966 0.23460 0.51435 0.22401 0.51841 0.24993 0.51820 0.24994 0.51946 0.25122 0.51776 0.24713 -3.1321 0.7518 -3.1942 4.5363 -124.7367 -125.3679 -129.5817 9.2123 6.1557 0.8270 1.8254 1.1942 -3.0197 9.2123 6.1557 0.8270 -33.6749 24.0043 -19.8741 -25.0265 61.1204 -6.2193 -11.2079 -14.7471 -8.5215 3.5164 -5380.7449 -1956.7227 -721.0498 -49.3151 93.6319 148.4793 27.3478 6.5359 0.5670 -1323.6413 -1110.7656 -457.6141 50.9266 -53.7193 -4.6397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:21,19,22,20,17,15,18,16,9,6,7,12,11,8,14,10,5,13,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.3,20.2,22.1/rA:38O1NN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s6;s2;s7s10;s3s4;s1s2s9;s3s8;s8;s10;s11;s14;s15;s16;s17s20;s18s19;s5;s6;s6;s7;s7;s9;s9;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345020 0.000000 5.900445 4.282351 0.000000 4.164522 2.500181 2.418113 0.000000 3.695145 1.497053 3.499850 1.571838 0.000000 3.637373 2.893431 3.550968 1.578713 2.566878 0.000000 4.763456 2.425489 3.614944 2.662055 1.562384 4.007204 0.000000 5.651120 3.857714 2.374685 1.525666 2.556800 2.607778 3.161210 0.000000 2.475364 2.424098 4.834123 2.627601 2.733110 1.557206 4.269063 3.842555 0.000000 2.977608 1.425368 4.750271 3.545378 2.408931 4.220862 2.415907 4.776210 3.813858 0.000000 4.337378 2.322339 4.418658 3.627181 2.436115 4.740946 1.523397 4.488606 4.678144 1.418616 0.000000 4.580797 3.074297 1.319732 1.538834 2.558492 2.581523 3.039586 2.338203 3.665645 3.676753 3.661128 0.000000 1.268170 1.391642 4.931943 2.975432 2.510028 2.571816 3.758117 4.425992 1.528677 2.534716 3.676851 3.633039 0.000000 6.457371 4.655104 1.449330 2.381440 3.484476 3.553151 3.655542 1.424405 4.922093 5.316676 4.854409 2.215177 5.321760 0.000000 6.484890 4.723355 3.694682 2.676673 3.327641 3.375364 3.907302 1.403629 4.418029 5.709223 5.364693 3.734313 5.223798 2.453807 0.000000 3.017229 2.554325 5.853805 4.812273 3.785123 5.274283 3.763600 6.125459 4.653649 1.411277 2.475942 4.761100 3.165081 6.592428 7.096539 0.000000 5.400473 3.645162 5.302832 4.937560 3.821096 6.107744 2.650770 5.675488 6.045115 2.443374 1.404024 4.735608 4.934112 5.831680 6.540386 2.868151 0.000000 7.851269 5.996922 2.552308 3.730035 4.731244 4.808677 4.699584 2.472458 6.210176 6.598896 5.971243 3.576722 6.696040 1.405424 2.874522 7.889639 6.810147 0.000000 7.874637 6.045552 4.237655 3.910374 4.605091 4.668062 4.886245 2.425606 5.812239 6.917118 6.388234 4.663767 6.615800 2.798802 1.420946 8.316996 7.423203 2.465989 0.000000 4.411524 3.785154 6.534663 5.853527 4.781034 6.526223 4.321777 7.030210 6.024235 2.415100 2.815195 5.618459 4.561839 7.329263 8.011160 1.416360 2.458540 8.528861 9.123891 0.000000 5.424270 4.210829 6.305255 5.912781 4.803584 6.883094 3.901706 6.849301 6.613125 2.800437 2.433027 5.615126 5.287129 7.011332 7.782133 2.468631 1.418990 8.063923 8.742990 1.415383 0.000000 8.464995 6.578177 3.799433 4.314503 5.174900 5.250728 5.218555 2.815366 6.570174 7.296282 6.647700 4.601883 7.239635 2.416275 2.469054 8.661375 7.541259 1.417718 1.417334 9.351620 8.867301 0.000000 4.036321 2.134080 4.327331 2.170409 1.107677 2.790856 2.208142 2.784535 2.719873 3.137483 3.180913 3.487165 2.836109 3.991910 3.075309 4.449469 4.516181 5.098139 4.401537 5.471735 5.506933 5.246202 0.000000 4.551609 3.829023 4.025302 2.204034 3.248040 1.103792 4.655895 2.605032 2.183577 5.188379 5.594399 3.333351 3.495863 3.667950 2.958819 6.297786 6.973118 4.712895 4.168333 7.545453 7.840721 4.899788 3.171185 0.000000 3.781548 3.444790 3.476408 2.202791 3.367622 1.104600 4.677376 3.212420 2.180212 4.635333 5.242869 2.545946 2.970340 3.791723 4.152251 5.525073 6.535151 5.037882 5.307759 6.761484 7.199350 5.672702 3.799256 1.770253 0.000000 5.480352 3.201219 2.856699 2.689895 2.219354 4.226464 1.105077 2.853084 4.834646 3.184276 2.189765 2.658773 4.458968 2.928374 3.741950 4.462570 3.013100 3.861308 4.495932 4.897369 4.325204 4.545047 2.960520 4.821342 4.753719 0.000000 5.475873 3.175841 4.444352 3.395951 2.209352 4.679226 1.104371 3.571461 4.850947 3.165041 2.187581 4.009234 4.455881 4.186778 3.942360 4.444578 3.027349 5.022408 4.805141 4.889895 4.330987 5.278338 2.339798 5.157828 5.488003 1.775146 0.000000 3.097361 2.780350 5.413610 3.028903 2.824630 2.194822 4.330846 3.971449 1.108733 4.151638 4.883826 4.339171 2.153417 5.241951 4.212784 5.069599 6.257145 6.430295 5.613348 6.400208 6.906737 6.568236 2.366683 2.419946 3.075371 5.016171 4.667424 0.000000 2.580165 3.337286 5.583506 3.560590 3.820621 2.202725 5.341509 4.730760 1.101766 4.639295 5.642672 4.426442 2.137698 5.743481 5.272157 5.262933 6.972348 7.009312 6.624398 6.670480 7.410518 7.375258 3.802175 2.627476 2.416474 5.879474 5.946778 1.780786 0.000000 4.118533 2.987181 2.107389 2.328867 3.007798 3.007307 3.447148 3.402453 3.788206 3.369460 3.606810 1.095187 3.424393 3.266711 4.781493 4.192677 4.569155 4.580248 5.756172 5.034717 5.200522 5.674203 4.033818 3.942796 2.722447 3.201473 4.521193 4.628602 4.415835 0.000000 6.258359 4.651911 4.563407 3.007511 3.353161 3.372086 4.142971 2.188741 4.091525 5.744433 5.542196 4.343505 5.013558 3.459170 1.096986 7.103704 6.782016 3.971378 2.186298 8.098255 7.969120 3.459215 2.758970 2.834129 4.313002 4.258988 4.040858 3.634736 4.914384 5.301268 0.000000 2.384867 2.855228 6.381079 5.176622 4.286869 5.318138 4.590900 6.602838 4.483267 2.177682 3.460691 5.186081 2.957399 7.149771 7.566821 1.091488 3.959452 8.503472 8.859847 2.201886 3.467808 9.268426 4.868043 6.346288 5.474226 5.312266 5.288867 4.967355 4.882129 4.527381 7.494392 0.000000 6.418218 4.498703 5.489252 5.405850 4.368259 6.731435 2.944103 5.879483 6.827581 3.441666 2.176551 5.166689 5.847268 5.896862 6.654343 3.963979 1.095839 6.685485 7.357654 3.452526 2.187922 7.371051 5.001271 7.512861 7.192912 3.050120 3.081461 6.977548 7.809627 5.146708 6.978436 5.055284 0.000000 8.556536 6.733939 2.836733 4.552631 5.561417 5.640084 5.379060 3.462365 7.071794 7.202813 6.517492 4.071079 7.461741 2.175697 3.968652 8.419582 7.207190 1.094244 3.466151 8.950422 8.418610 2.200365 6.045375 5.620134 5.716194 4.418184 5.761358 7.386001 7.837178 4.943781 5.065552 9.062510 7.005517 0.000000 8.626300 6.839266 5.332730 4.836879 5.396791 5.453633 5.687026 3.420065 6.475599 7.740545 7.206631 5.714646 7.364788 3.894385 2.181123 9.147079 8.230066 3.452124 1.095661 9.961501 9.566479 2.176951 5.010350 4.823402 6.158388 5.393279 5.442619 6.124594 7.250755 6.800927 2.510075 9.678209 8.127969 4.366271 0.000000 4.908343 4.705460 7.485927 6.842573 5.811286 7.402530 5.416187 8.071545 6.803303 3.410541 3.910862 6.554908 5.292959 8.352867 9.071394 2.171145 3.447792 9.564505 10.202124 1.095708 2.176417 10.420996 6.479767 8.443870 7.563018 5.977879 5.969535 7.211590 7.336956 5.872344 9.137681 2.531467 4.353364 9.952381 11.043680 0.000000 6.456637 5.305038 7.127741 6.930137 5.842339 7.951566 4.817938 7.789673 7.708164 3.895711 3.426498 6.548019 6.373875 7.853551 8.709732 3.455291 2.181605 8.820724 9.592262 2.178652 1.095311 9.641437 6.530546 8.904775 8.244734 5.137001 5.148668 7.993525 8.498568 6.120820 8.932683 4.369760 2.517934 9.093066 10.405839 2.502163 0.000000 9.560532 7.656308 4.715533 5.408332 6.240283 6.318284 6.185308 3.910811 7.646081 8.331277 7.608900 5.625715 8.334526 3.413677 3.455008 9.693825 8.417188 2.178759 2.176500 10.326953 9.766141 1.095577 6.281425 5.911542 6.706975 5.465469 6.166616 7.615563 8.431299 6.678655 4.353817 10.330343 8.149551 2.536191 2.496061 11.398141 10.485823 0.000000 0.5429985 0.2112094 0.1734377 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= 246 246 247 247 247 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12171 LenP2D= 39797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.26D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 246 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -916.789138110892 -916.751861240407 0.037276870484 -917.006497416582 -0.254636176174 -917.035114939543 -0.028617522962 -917.123172444573 -0.088057505030 -917.127198243838 -0.004025799265 -917.127820326564 -0.000622082725 -917.127946401053 -0.000126074489 -917.127963666459 -0.000017265405 -917.128185456502 -0.000221790043 -917.128192922084 -0.000007465582 -917.128191481668 0.000001440416 -917.128193282670 -0.000001801001 -917.128193338524 -0.000000055855 -917.128193340636 -0.000000002112 -917.128193340706 -0.000000000070 -917.128193340758 -0.000000000052 -917.128193340775 -0.000000000017 -917.128193341 18 9.132861105364e+02 -5.594042886476e+03 2.033037187864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. -1.23226273e+00 2.95794314e-01 -1.25670839e+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 8 7 7 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 0.062277969 -0.034376941 0.028809841 -0.007885669 0.005535047 0.004306494 -0.009250245 0.010437012 0.011815055 -0.006838217 0.009856942 0.005768588 0.004547543 -0.006978486 -0.008283618 -0.014497999 -0.012974632 0.003519987 -0.007709457 0.005091352 -0.005619886 0.008494803 0.006493664 0.019781429 0.000767551 -0.015312078 -0.003182332 -0.017903664 -0.001448929 -0.006654362 -0.000127553 -0.015735295 0.000945341 0.002701606 -0.008447962 -0.021782304 -0.046223080 0.035090605 -0.029058111 0.017818108 -0.010602390 -0.002761245 -0.001818302 -0.003127578 -0.008864962 0.010934045 -0.010848681 0.003948756 0.002722528 0.007680182 0.000381382 -0.005717632 0.006321414 0.006265666 -0.003221575 -0.004619834 -0.012489326 0.008947190 -0.004767604 0.003427496 0.003425828 0.013062408 -0.000327881 -0.009654552 0.008251360 0.004882094 -0.000010794 0.001289565 0.006352605 0.002561024 0.001615394 0.000933212 0.001522457 0.001559280 -0.002649534 -0.000531982 -0.002290219 0.000057790 -0.000254022 -0.000799485 -0.000097788 0.000482778 0.003581855 0.000523983 0.002517099 0.005963932 -0.001936068 0.003148887 0.001590886 0.008158856 0.001226391 -0.003715107 -0.005344710 -0.000461239 0.000276073 -0.000350152 -0.002380533 0.005026342 -0.001054830 -0.000569590 0.001866132 0.003048116 -0.002910473 0.000065825 -0.003241322 0.003731000 0.000035410 0.001060739 0.003449978 0.003833339 0.000497285 -0.003310207 0.001521201 -0.000786285 0.062277969 0.011582316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -917.138925658419 -917.138960822705 -0.000035164286 -917.138959086645 0.000001736060 -917.139155246315 -0.000196159670 -917.139159505641 -0.000004259326 -917.139155964008 0.000003541633 -917.139160902952 -0.000004938944 -917.139160999088 -0.000000096136 -917.139160999720 -0.000000000632 -917.139160999898 -0.000000000177 -917.139160999948 -0.000000000051 -917.139161000 11 9.125539292361e+02 -5.568481733448e+03 2.020648824425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.737988 -14.050480 -14.013871 -10.004576 -9.973420 -9.949802 -9.948825 -9.948396 -9.941785 -9.926614 -9.926411 -9.925578 -9.922170 -9.921187 -9.921124 -9.920094 -9.919729 -9.919407 -9.909935 -9.906961 -9.905702 -9.903946 -0.953995 -0.895427 -0.884403 -0.784196 -0.781008 -0.756413 -0.733956 -0.702097 -0.681833 -0.678083 -0.673599 -0.649482 -0.601909 -0.584431 -0.573278 -0.571326 -0.543079 -0.535858 -0.520629 -0.498391 -0.466525 -0.458058 -0.446719 -0.439275 -0.434448 -0.427037 -0.423049 -0.410660 -0.401762 -0.395204 -0.392204 -0.380249 -0.376566 -0.366596 -0.365703 -0.360211 -0.356439 -0.347206 -0.340756 -0.336982 -0.323430 -0.319391 -0.316930 -0.311161 -0.305241 -0.302017 -0.301799 -0.262740 -0.239549 -0.225277 -0.224011 -0.222093 -0.204706 -0.191405 -0.087678 -0.055963 -0.051763 -0.039329 -0.019275 -0.004127 0.054513 0.066444 0.078977 0.080719 0.085668 0.094438 0.095430 0.105739 0.106968 0.113674 0.118903 0.124473 0.128140 0.131330 0.135698 0.141623 0.143544 0.147800 0.152861 0.158895 0.159467 0.168026 0.176437 0.181817 0.188801 0.200477 0.204258 0.208732 0.214525 0.220321 0.231189 0.233355 0.246524 0.247188 0.257353 0.264469 0.270523 0.272473 0.277364 0.281522 0.287548 0.293541 0.300827 0.308581 0.314150 0.320865 0.322511 0.326507 0.334489 0.337470 0.343678 0.349596 0.353165 0.356299 0.365198 0.365891 0.370250 0.373670 0.383268 0.384107 0.388739 0.392826 0.403020 0.407193 0.413361 0.417812 0.422749 0.424053 0.429758 0.432568 0.443906 0.452955 0.457617 0.465938 0.473359 0.482417 0.490065 0.499714 0.505615 0.512520 0.519055 0.528147 0.536962 0.552927 0.558386 0.565757 0.579868 0.588592 0.594203 0.602944 0.615250 0.620752 0.626145 0.644302 0.654559 0.677998 0.687368 0.695728 0.702333 0.712033 0.723294 0.730704 0.749030 0.785057 0.811419 0.824543 0.832000 0.852878 0.870558 0.879249 0.895222 0.900364 0.912154 0.916484 0.932037 0.939461 0.960471 0.974320 0.988351 1.003020 1.007777 1.016676 1.039280 1.050241 1.075139 1.091253 1.102222 1.123853 1.141263 1.156964 1.164531 1.179210 1.190461 1.193896 1.220603 1.227118 1.238782 1.258995 1.278307 1.348678 1.362736 1.431130 1.457357 1.475490 1.514366 1.532912 1.620436 1.680788 22.291221 22.338195 22.446765 22.510387 22.534539 22.545210 22.569355 22.583388 22.587649 22.608691 22.640179 22.656113 22.667441 22.669394 22.686047 22.707002 22.730435 22.778442 22.785337 31.539963 31.547005 41.556650 29.117446 22.043811 22.046499 15.957047 15.958563 15.954092 15.953329 15.956097 15.952781 15.957400 15.951958 15.955021 15.956156 15.956272 15.955545 15.955499 15.953499 15.954728 15.955020 15.956028 15.956247 15.954573 2.343121 1.887480 1.942997 1.537757 1.547718 1.581500 1.511360 1.585055 1.691683 1.644736 1.679693 1.586355 1.637294 1.502203 1.510396 1.500654 1.428470 1.489267 1.420233 1.350820 1.263889 1.199963 1.163879 1.252682 1.371855 1.375551 1.329940 1.389531 1.297933 1.304723 1.288104 1.394550 1.295464 1.311953 1.384954 1.299195 1.509746 1.459041 1.215166 1.575746 1.390927 1.428842 1.422362 1.304900 1.510616 1.393695 1.347911 1.544305 1.199218 1.221940 1.575478 1.505937 2.364847 1.645720 1.588670 1.462002 1.722057 1.401796 1.668432 1.880007 1.153357 1.490949 1.451276 1.414962 1.467136 1.306025 1.378024 1.611162 1.390849 1.243007 1.277431 1.339261 1.338168 1.382997 1.248775 1.295076 1.257590 1.377781 1.549642 1.390185 1.443094 1.639132 1.333589 1.544962 1.631770 1.350532 1.478416 1.261974 1.128961 1.396225 1.375025 1.479379 1.386339 1.548056 1.309559 1.712234 1.519829 1.581771 1.290374 1.418775 1.704163 1.652772 1.575611 1.796549 1.528445 1.903173 1.805884 1.892578 1.866573 1.685406 2.079463 1.759589 1.889234 1.767726 1.837643 1.750061 1.766395 1.938277 1.581444 1.859602 1.933130 1.853797 1.833540 1.891214 2.006474 1.902975 2.086869 1.694207 2.160698 1.708247 2.131227 2.265344 1.904242 2.404671 1.799833 1.904887 2.239649 1.981620 2.091829 2.104073 2.589699 2.586943 1.795436 2.156020 1.980024 1.955821 2.115021 1.986709 2.034273 2.841934 2.708121 2.878454 2.307069 1.888756 2.067850 2.157793 2.139076 2.338603 2.752213 2.617293 2.500024 2.243466 2.447536 2.297261 2.502898 2.504402 2.494125 2.387453 2.700602 2.790249 2.751346 2.742641 2.861135 2.917072 2.845740 2.965403 2.860638 2.968228 2.995336 2.895742 2.880644 3.066778 3.070107 2.926255 2.874613 2.915040 2.704022 2.760947 2.693608 2.851466 2.680328 2.773002 2.661081 2.870094 2.939023 2.734425 2.799960 2.989246 2.742223 2.903140 3.143308 3.201116 2.967944 3.138242 3.521949 3.719598 3.724117 5.127543 57.410646 57.408058 57.406629 57.407263 57.407102 57.409216 57.406267 57.403605 57.402343 57.406959 57.397987 57.397327 57.398001 57.396937 57.395121 57.386243 57.400632 57.384835 57.384101 80.069709 80.068826 105.844733 9.125539292361D+02 PT6033.200S 2018-03-12T23:30:41.000+01:00 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 O N N 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 -0.205953 -0.256877 -0.009838 0.126048 -0.172284 -0.487254 -0.575940 0.281704 -0.510290 0.253673 0.270930 -0.345020 0.110045 -0.050251 -0.438138 -0.350520 -0.401819 -0.312629 -0.241567 -0.218877 -0.246896 -0.221183 0.252382 0.242487 0.249895 0.265055 0.240796 0.227803 0.252418 0.288765 0.246759 0.301271 0.245743 0.261630 0.231658 0.231852 0.229318 0.235105 0.00000 -9.94980 -9.94883 -9.94840 -9.94179 -9.92661 -9.92641 -9.92558 -9.92217 -9.92119 -9.92112 -9.92009 -9.91973 -9.91941 -9.90994 -9.90696 -9.90570 -9.90395 -0.95399 -0.89543 -0.88440 -0.78420 -0.78101 -0.75641 -0.73396 -0.70210 -0.68183 -0.67808 -0.67360 -0.64948 -0.60191 -0.58443 -0.57328 -0.57133 -0.54308 -0.53586 -0.52063 -0.49839 -0.46652 -0.45806 -0.44672 -0.43928 -0.43445 -0.42704 -0.42305 -0.41066 -0.40176 -0.39520 -0.39220 -0.38025 -0.37657 -0.36660 -0.36570 -0.36021 -0.35644 -0.34721 -0.34076 -0.33698 -0.32343 -0.31939 -0.31693 -0.31116 -0.30524 -0.30202 -0.30180 -0.26274 -0.23955 -0.22528 -0.22401 -0.22209 -0.20471 -0.19141 -0.08768 -0.05596 -0.05176 -0.03933 -0.01927 -0.00413 0.05451 0.06644 0.07898 0.08072 0.08567 0.09444 0.09543 0.10574 0.10697 0.11367 0.11890 0.12447 0.12814 0.13133 0.13570 0.14162 0.14354 0.14780 0.15286 0.15890 0.15947 0.16803 0.17644 0.18182 0.18880 0.20048 0.20426 0.20873 0.21453 0.22032 0.23119 0.23336 0.24652 0.24719 0.25735 0.26447 0.27052 0.27247 0.27736 0.28152 0.28755 0.29354 0.30083 0.30858 0.31415 0.32087 0.32251 0.32651 0.33449 0.33747 0.34368 0.34960 0.35316 0.35630 0.36520 0.36589 0.37025 0.37367 0.38327 0.38411 0.38874 0.39283 0.40302 0.40719 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13251 0.85919 0.97258 0.86068 1.10515 1.24763 1.02439 0.28000 0.39622 0.37174 1.15920 0.83093 0.82147 0.73779 0.96524 0.98463 1.13665 0.14845 0.07864 0.37635 1.15991 0.83013 0.89706 0.79106 0.89550 0.92760 1.05037 0.01408 0.19862 0.25571 1.17434 0.81373 0.72204 0.59547 0.86603 0.87102 0.86044 -0.07907 0.05107 -0.03486 1.17442 0.81395 0.73019 0.62336 0.78423 0.87807 0.90428 0.01907 0.07068 0.16313 1.17430 0.81416 0.72090 0.66262 0.89648 0.82609 0.93004 0.15565 0.07395 0.23585 1.17421 0.81409 0.71828 0.70599 0.88987 0.85992 0.94208 0.10893 0.14023 0.22516 1.17435 0.81379 0.74864 0.44323 0.86584 0.83572 0.90079 -0.04421 0.07275 -0.08602 1.17424 0.81413 0.72326 0.66933 0.85403 0.91844 0.91431 0.06780 0.20033 0.17268 1.17437 0.81388 0.76417 0.33068 0.89762 0.85736 0.82910 -0.06695 -0.03863 0.17599 1.17435 0.81391 0.75327 0.39550 0.87848 0.92181 0.80118 -0.08072 -0.09477 0.18398 1.17452 0.81389 0.77458 0.54398 0.88785 0.78156 0.87076 0.15950 0.17038 0.18427 1.17451 0.81409 0.78650 0.25173 0.89536 0.84094 0.75381 0.04960 0.15192 0.16292 1.17441 0.81380 0.76396 0.41979 0.88387 0.85583 0.83638 -0.00471 0.13351 0.17365 1.17436 0.81403 0.74880 0.56120 0.88140 0.84066 0.89789 0.10574 0.22715 0.17529 1.17435 0.81406 0.75148 0.54419 0.88372 0.96030 0.78035 0.07414 0.13380 0.22851 1.17437 0.81408 0.74976 0.55706 0.90530 0.93298 0.78234 0.06830 0.17229 0.23321 1.17438 0.81405 0.75308 0.55576 0.87727 0.83510 0.90240 0.08431 0.20359 0.10630 1.17442 0.81414 0.75526 0.53076 0.88107 0.81971 0.89811 0.09841 0.12594 0.13946 1.17442 0.81413 0.75493 0.54256 0.92425 0.90691 0.76961 0.14321 -0.05358 0.23651 1.17440 0.81417 0.75373 0.52754 0.90211 0.92669 0.77691 0.05695 0.08819 0.22588 1.17442 0.81416 0.75541 0.54056 0.89739 0.82747 0.87499 0.15898 0.16203 0.01659 0.51784 0.22536 0.51359 0.24494 0.51334 0.23468 0.50909 0.22453 0.51179 0.24730 0.50945 0.27176 0.50837 0.23087 0.51228 0.20454 0.51543 0.24607 0.50693 0.18900 0.51580 0.24398 0.51194 0.23049 0.51540 0.25607 0.51536 0.25598 0.51577 0.25704 0.51518 0.25257 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 O N N 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 -0.250091 -0.239334 -0.020061 0.159781 -0.161388 -0.490034 -0.578776 0.275129 -0.508542 0.262401 0.253013 -0.361280 0.118623 -0.050490 -0.426531 -0.344909 -0.389679 -0.306252 -0.237281 -0.212955 -0.246561 -0.221993 0.256793 0.241464 0.251982 0.266374 0.240907 0.218787 0.260766 0.283179 0.238493 0.304067 0.240214 0.257562 0.228526 0.228660 0.227190 0.232248 0.00000 -1.26147143e+00 4.06859721e-01 -1.24439110e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2063 1.0341 -3.1629 4.6211 -125.2044 -127.0899 -129.3702 10.9089 7.0676 0.3717 2.0171 0.1316 -2.1487 10.9089 7.0676 0.3717 -33.8450 31.2380 -19.2012 -30.1912 67.5607 -5.7258 -9.6706 -16.4645 -8.0279 1.6613 -5446.5544 -2027.5509 -720.2472 -11.4897 115.6320 185.7248 1.8592 -4.7357 -22.6655 -1349.1731 -1122.3775 -467.4588 40.8650 -51.0500 2.1612 0 -917.139161 7.978E-9 4.739E-5 1.4996309,0.0978456,-1.5974764,8.1105043,5.2545986,0.2763508 C01[X(C19H16N2O1)] -1.2614714 0.4068597 -1.2443911 @ 0.000027664 -0.000010654 0.000002912 0.000055854 -0.000103107 0.000025712 -0.000018736 0.000045054 0.000025333 0.000091697 0.000281012 -0.000051357 -0.000026470 -0.000087343 0.000026770 -0.000046028 -0.000135002 0.000033717 -0.000025660 0.000047504 0.000081652 -0.000020841 -0.000035767 0.000010242 0.000107558 -0.000004110 -0.000034154 0.000023266 0.000011921 -0.000016453 0.000025553 0.000000642 -0.000009466 0.000106974 -0.000016955 -0.000098936 -0.000156776 0.000127306 -0.000036384 -0.000026546 -0.000044509 0.000016048 -0.000031219 0.000005078 0.000003677 -0.000006571 0.000052286 -0.000003327 0.000004051 -0.000001997 0.000008180 -0.000031503 -0.000008699 -0.000023615 0.000036185 -0.000014534 0.000028076 -0.000029812 -0.000008179 -0.000016677 -0.000023107 -0.000025942 -0.000016416 0.000040115 0.000003919 0.000037320 -0.000020097 0.000003396 -0.000013721 0.000008728 0.000008452 -0.000008684 0.000003620 0.000010861 0.000007263 -0.000004773 -0.000011991 -0.000015080 0.000020517 -0.000020772 -0.000020643 -0.000022124 0.000002292 0.000002812 -0.000001642 0.000002327 0.000011184 -0.000058926 -0.000021175 0.000018656 -0.000005840 0.000015300 0.000025453 0.000000255 -0.000013752 -0.000015147 -0.000005339 -0.000026255 0.000001792 0.000010343 -0.000009279 0.000004503 0.000000083 0.000008028 0.000021135 -0.000007293 0.000001830 -0.000013838 -0.000000075 -0.000019752 -0.000006364 0.000006913 -0.000007434 0.000007825 272.2160999999998 AuxInfo=1/0/N:21,19,22,20,17,15,18,16,9,6,7,12,11,8,14,10,5,13,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.3,20.2,22.1/rA:38O1NN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s6;s2;s7s10;s3s4;s1s2s9;s3s8;s8;s10;s11;s14;s15;s16;s17s20;s18s19;s5;s6;s6;s7;s7;s9;s9;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000273798 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:21,19,22,20,17,15,18,16,9,6,7,12,11,8,14,10,5,13,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.3,20.2,22.1/rA:38O1NN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s6;s2;s7s10;s3s4;s1s2s9;s3s8;s8;s10;s11;s14;s15;s16;s17s20;s18s19;s5;s6;s6;s7;s7;s9;s9;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4908.inp" -scrdir="/scratch/" chk=000273798-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 000273798 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 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000321 0.000053 0.015125 0.005677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.385636e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1718.1398128429 252 592 252 76 76 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 38 38 38 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 0 272.2160999999998 AuxInfo=1/0/N:21,19,22,20,17,15,18,16,9,6,7,12,11,8,14,10,5,13,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.3,20.2,22.1/rA:38O1NN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s6;s2;s7s10;s3s4;s1s2s9;s3s8;s8;s10;s11;s14;s15;s16;s17s20;s18s19;s5;s6;s6;s7;s7;s9;s9;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345021 0.000000 5.900446 4.282351 0.000000 4.164522 2.500180 2.418113 0.000000 3.695145 1.497052 3.499850 1.571838 0.000000 3.637373 2.893431 3.550968 1.578713 2.566878 0.000000 4.763456 2.425489 3.614944 2.662054 1.562385 4.007204 0.000000 5.651121 3.857714 2.374684 1.525667 2.556800 2.607778 3.161210 0.000000 2.475365 2.424098 4.834123 2.627601 2.733110 1.557206 4.269063 3.842555 0.000000 2.977608 1.425369 4.750270 3.545377 2.408931 4.220862 2.415906 4.776210 3.813858 0.000000 4.337379 2.322339 4.418658 3.627181 2.436115 4.740947 1.523397 4.488606 4.678144 1.418616 0.000000 4.580797 3.074296 1.319732 1.538833 2.558491 2.581523 3.039585 2.338203 3.665644 3.676752 3.661128 0.000000 1.268170 1.391642 4.931942 2.975432 2.510027 2.571817 3.758117 4.425992 1.528678 2.534715 3.676851 3.633038 0.000000 6.457372 4.655104 1.449330 2.381440 3.484477 3.553152 3.655543 1.424405 4.922093 5.316676 4.854409 2.215177 5.321761 0.000000 6.484890 4.723354 3.694681 2.676673 3.327641 3.375364 3.907302 1.403628 4.418029 5.709222 5.364692 3.734312 5.223798 2.453807 0.000000 3.017229 2.554325 5.853805 4.812273 3.785124 5.274284 3.763600 6.125459 4.653649 1.411277 2.475942 4.761101 3.165081 6.592429 7.096540 0.000000 5.400474 3.645162 5.302833 4.937560 3.821097 6.107745 2.650770 5.675489 6.045116 2.443374 1.404025 4.735609 4.934112 5.831681 6.540386 2.868152 0.000000 7.851269 5.996922 2.552307 3.730035 4.731244 4.808676 4.699583 2.472457 6.210175 6.598895 5.971243 3.576722 6.696040 1.405424 2.874522 7.889639 6.810147 0.000000 7.874638 6.045552 4.237655 3.910374 4.605091 4.668062 4.886245 2.425606 5.812239 6.917118 6.388234 4.663767 6.615800 2.798802 1.420946 8.316997 7.423203 2.465989 0.000000 4.411525 3.785155 6.534663 5.853527 4.781034 6.526223 4.321778 7.030210 6.024235 2.415100 2.815195 5.618459 4.561839 7.329263 8.011160 1.416360 2.458541 8.528861 9.123891 0.000000 5.424270 4.210829 6.305255 5.912781 4.803584 6.883094 3.901706 6.849301 6.613125 2.800437 2.433028 5.615126 5.287129 7.011332 7.782133 2.468631 1.418990 8.063923 8.742990 1.415383 0.000000 8.464995 6.578176 3.799432 4.314503 5.174901 5.250728 5.218555 2.815365 6.570173 7.296282 6.647700 4.601883 7.239634 2.416275 2.469053 8.661376 7.541259 1.417718 1.417334 9.351620 8.867300 0.000000 4.036321 2.134079 4.327331 2.170409 1.107676 2.790857 2.208141 2.784535 2.719873 3.137483 3.180912 3.487164 2.836109 3.991910 3.075309 4.449469 4.516181 5.098139 4.401537 5.471735 5.506933 5.246202 0.000000 4.551610 3.829023 4.025301 2.204035 3.248041 1.103791 4.655895 2.605033 2.183577 5.188380 5.594399 3.333351 3.495864 3.667950 2.958819 6.297787 6.973119 4.712895 4.168334 7.545454 7.840722 4.899787 3.171185 0.000000 3.781548 3.444790 3.476407 2.202791 3.367622 1.104600 4.677376 3.212420 2.180211 4.635333 5.242868 2.545946 2.970340 3.791723 4.152250 5.525073 6.535152 5.037881 5.307759 6.761485 7.199350 5.672701 3.799255 1.770253 0.000000 5.480353 3.201219 2.856699 2.689894 2.219354 4.226465 1.105077 2.853083 4.834646 3.184276 2.189766 2.658773 4.458968 2.928374 3.741949 4.462571 3.013101 3.861307 4.495932 4.897369 4.325205 4.545047 2.960520 4.821342 4.753718 0.000000 5.475873 3.175840 4.444353 3.395951 2.209353 4.679227 1.104371 3.571461 4.850947 3.165041 2.187581 4.009234 4.455881 4.186779 3.942360 4.444579 3.027349 5.022409 4.805142 4.889895 4.330987 5.278339 2.339798 5.157829 5.488003 1.775147 0.000000 3.097362 2.780350 5.413610 3.028903 2.824629 2.194823 4.330846 3.971449 1.108733 4.151638 4.883826 4.339170 2.153418 5.241951 4.212784 5.069599 6.257145 6.430294 5.613348 6.400208 6.906737 6.568236 2.366683 2.419946 3.075371 5.016171 4.667424 0.000000 2.580165 3.337286 5.583506 3.560590 3.820620 2.202725 5.341509 4.730760 1.101766 4.639295 5.642672 4.426442 2.137698 5.743481 5.272157 5.262933 6.972348 7.009311 6.624397 6.670480 7.410518 7.375257 3.802174 2.627476 2.416474 5.879474 5.946778 1.780786 0.000000 4.118533 2.987180 2.107389 2.328867 3.007798 3.007308 3.447147 3.402453 3.788206 3.369459 3.606810 1.095187 3.424393 3.266711 4.781493 4.192677 4.569155 4.580247 5.756172 5.034717 5.200522 5.674203 4.033817 3.942796 2.722447 3.201472 4.521193 4.628602 4.415836 0.000000 6.258360 4.651911 4.563407 3.007512 3.353162 3.372087 4.142972 2.188741 4.091525 5.744433 5.542196 4.343505 5.013559 3.459170 1.096987 7.103705 6.782017 3.971378 2.186298 8.098256 7.969121 3.459215 2.758971 2.834129 4.313001 4.258989 4.040859 3.634736 4.914384 5.301268 0.000000 2.384867 2.855229 6.381080 5.176622 4.286869 5.318138 4.590900 6.602839 4.483268 2.177683 3.460692 5.186082 2.957398 7.149772 7.566821 1.091488 3.959453 8.503472 8.859847 2.201886 3.467808 9.268426 4.868042 6.346288 5.474226 5.312267 5.288867 4.967355 4.882129 4.527381 7.494393 0.000000 6.418218 4.498703 5.489252 5.405849 4.368258 6.731435 2.944103 5.879482 6.827581 3.441666 2.176551 5.166689 5.847267 5.896861 6.654342 3.963980 1.095838 6.685484 7.357653 3.452527 2.187922 7.371051 5.001270 7.512861 7.192912 3.050119 3.081460 6.977547 7.809626 5.146707 6.978436 5.055285 0.000000 8.556537 6.733939 2.836733 4.552631 5.561417 5.640084 5.379060 3.462365 7.071794 7.202813 6.517493 4.071080 7.461741 2.175697 3.968652 8.419583 7.207190 1.094244 3.466151 8.950422 8.418609 2.200365 6.045375 5.620134 5.716194 4.418183 5.761359 7.386001 7.837178 4.943781 5.065552 9.062511 7.005517 0.000000 8.626300 6.839266 5.332730 4.836879 5.396792 5.453633 5.687026 3.420064 6.475599 7.740544 7.206631 5.714645 7.364788 3.894385 2.181123 9.147079 8.230066 3.452124 1.095660 9.961501 9.566478 2.176950 5.010351 4.823402 6.158387 5.393279 5.442619 6.124594 7.250755 6.800926 2.510075 9.678209 8.127969 4.366271 0.000000 4.908343 4.705461 7.485927 6.842573 5.811286 7.402530 5.416187 8.071545 6.803303 3.410542 3.910862 6.554908 5.292959 8.352868 9.071393 2.171145 3.447792 9.564504 10.202124 1.095708 2.176417 10.420996 6.479767 8.443870 7.563018 5.977880 5.969535 7.211590 7.336957 5.872344 9.137681 2.531467 4.353365 9.952381 11.043680 0.000000 6.456637 5.305039 7.127741 6.930136 5.842339 7.951567 4.817939 7.789673 7.708164 3.895711 3.426498 6.548019 6.373875 7.853552 8.709731 3.455291 2.181604 8.820723 9.592262 2.178652 1.095311 9.641437 6.530546 8.904776 8.244734 5.137001 5.148668 7.993525 8.498568 6.120819 8.932684 4.369760 2.517935 9.093066 10.405839 2.502163 0.000000 9.560532 7.656308 4.715533 5.408332 6.240284 6.318283 6.185308 3.910811 7.646081 8.331276 7.608900 5.625715 8.334526 3.413677 3.455008 9.693825 8.417189 2.178759 2.176500 10.326954 9.766141 1.095577 6.281425 5.911541 6.706974 5.465469 6.166617 7.615563 8.431299 6.678655 4.353817 10.330343 8.149551 2.536191 2.496060 11.398141 10.485823 0.000000 C19H16N2O 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 0 272.2160999999998 AuxInfo=1/0/N:21,19,22,20,17,15,18,16,9,6,7,12,11,8,14,10,5,13,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.3,20.2,22.1/rA:38O1NN2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s6;s2;s7s10;s3s4;s1s2s9;s3s8;s8;s10;s11;s14;s15;s16;s17s20;s18s19;s5;s6;s6;s7;s7;s9;s9;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5429985 0.2112094 0.1734377 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= 13530 NPrTT= 69888 LenC2= 12171 LenP2D= 39797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.26D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -916.813511861596 -916.719675066839 0.093836794757 -917.013722607871 -0.294047541032 -917.057354129738 -0.043631521866 -917.133000552235 -0.075646422497 -917.138204822906 -0.005204270671 -917.138859661362 -0.000654838456 -917.138974148890 -0.000114487528 -917.138985659269 -0.000011510379 -917.139185057439 -0.000199398170 -917.139191553705 -0.000006496266 -917.139189017979 0.000002535725 -917.139192084790 -0.000003066810 -917.139192184105 -0.000000099315 -917.139192188346 -0.000000004241 -917.139192188515 -0.000000000169 -917.139192188573 -0.000000000058 -917.139192188573 0.000000000000 -917.139192189 18 9.125537583986e+02 -5.568481392687e+03 2.020648629257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 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= 810000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.18D+02 1.33D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.04D+02 1.94D+00. 114 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 4.87D-01 7.01D-02. 114 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 2.13D-04 8.80D-04. 85 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 5.62D-08 3.16D-05. 12 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 8.59D-12 2.26D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.66D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 556 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.977 -10.982 212.924 -27.489 -5.396 144.957 490.202 -61.266 433.517 -78.362 -18.460 294.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6013.400S 2018-03-12T23:56:09.000+01:00 -18.73799 -14.05048 -14.01387 -10.00458 -9.97342 -9.94981 -9.94882 -9.94840 -9.94179 -9.92661 -9.92641 -9.92558 -9.92217 -9.92119 -9.92112 -9.92010 -9.91974 -9.91941 -9.90994 -9.90696 -9.90571 -9.90395 -0.95400 -0.89543 -0.88440 -0.78420 -0.78101 -0.75641 -0.73396 -0.70210 -0.68183 -0.67809 -0.67360 -0.64948 -0.60191 -0.58443 -0.57328 -0.57133 -0.54308 -0.53586 -0.52063 -0.49839 -0.46652 -0.45806 -0.44672 -0.43928 -0.43445 -0.42704 -0.42305 -0.41066 -0.40176 -0.39521 -0.39221 -0.38025 -0.37657 -0.36660 -0.36570 -0.36021 -0.35644 -0.34721 -0.34076 -0.33698 -0.32343 -0.31939 -0.31693 -0.31116 -0.30524 -0.30202 -0.30180 -0.26274 -0.23955 -0.22528 -0.22401 -0.22209 -0.20471 -0.19141 -0.08768 -0.05596 -0.05176 -0.03933 -0.01928 -0.00413 0.05451 0.06643 0.07898 0.08072 0.08566 0.09444 0.09542 0.10574 0.10697 0.11367 0.11890 0.12447 0.12814 0.13134 0.13570 0.14162 0.14354 0.14780 0.15285 0.15889 0.15946 0.16802 0.17643 0.18181 0.18880 0.20048 0.20426 0.20872 0.21452 0.22032 0.23119 0.23335 0.24652 0.24718 0.25735 0.26447 0.27053 0.27247 0.27735 0.28150 0.28755 0.29354 0.30081 0.30857 0.31415 0.32087 0.32251 0.32651 0.33448 0.33747 0.34367 0.34959 0.35317 0.35630 0.36519 0.36589 0.37024 0.37365 0.38327 0.38412 0.38873 0.39281 0.40303 0.40719 0.41336 0.41783 0.42275 0.42406 0.42975 0.43256 0.44390 0.45296 0.45760 0.46593 0.47334 0.48241 0.49007 0.49971 0.50561 0.51252 0.51906 0.52814 0.53695 0.55291 0.55838 0.56575 0.57986 0.58858 0.59420 0.60294 0.61524 0.62075 0.62614 0.64430 0.65454 0.67798 0.68736 0.69572 0.70233 0.71203 0.72329 0.73070 0.74902 0.78506 0.81140 0.82455 0.83200 0.85288 0.87055 0.87925 0.89522 0.90036 0.91215 0.91648 0.93204 0.93946 0.96045 0.97432 0.98835 1.00301 1.00776 1.01668 1.03928 1.05024 1.07513 1.09126 1.10222 1.12385 1.14127 1.15696 1.16452 1.17921 1.19045 1.19390 1.22059 1.22711 1.23880 1.25899 1.27831 1.34867 1.36273 1.43113 1.45736 1.47549 1.51436 1.53292 1.62044 1.68079 22.29122 22.33819 22.44676 22.51039 22.53454 22.54521 22.56935 22.58339 22.58765 22.60869 22.64018 22.65611 22.66744 22.66939 22.68604 22.70700 22.73043 22.77844 22.78533 31.53996 31.54700 41.55665 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 O N N 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 -0.250112 -0.239395 -0.020033 0.159784 -0.161357 -0.489998 -0.578745 0.275001 -0.508610 0.262451 0.252934 -0.361256 0.118743 -0.050592 -0.426408 -0.344999 -0.389659 -0.306188 -0.237280 -0.212943 -0.246550 -0.221966 0.256784 0.241472 0.251970 0.266394 0.240914 0.218798 0.260771 0.283162 0.238468 0.304075 0.240218 0.257552 0.228528 0.228648 0.227188 0.232238 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 O N N C C C C C C C C C C C C C C C C C C C -0.250112 -0.239395 -0.020033 0.159784 0.095426 0.003444 -0.071437 0.275001 -0.029041 0.262451 0.252934 -0.078094 0.118743 -0.050592 -0.187940 -0.040924 -0.149441 -0.048636 -0.008753 0.015705 -0.019362 0.010272 0.00000 1.29882697e+00 -3.62712949e-01 -1.21911657e+00 2.80976670e+02 -1.09821619e+01 2.12924149e+02 -2.74889781e+01 -5.39562626e+00 1.44957155e+02 -8.1599 -0.0009 -0.0005 -0.0004 5.7612 8.7630 25.4543 33.0671 56.8209 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0047 33.0342 56.8160 98.1394 110.5286 148.7472 181.3685 200.2308 215.8694 233.7976 264.8935 281.1678 313.2728 354.5559 392.0739 424.2029 427.5368 450.8035 459.2875 505.6752 535.6692 538.0430 547.8589 571.2337 584.5082 600.0850 624.8457 642.6426 661.2729 699.2431 726.4967 738.9138 743.6701 766.4113 768.3576 784.0144 804.0569 832.3161 836.9839 867.3649 877.9148 885.4765 924.8847 940.8752 947.9191 951.6448 970.4276 988.5479 989.6196 1001.0669 1007.2254 1014.3066 1023.1294 1039.5897 1073.3886 1080.9634 1090.7121 1093.5420 1123.7708 1155.4865 1160.4229 1165.8212 1169.7884 1179.1031 1194.3091 1206.1980 1225.5609 1237.4036 1265.6791 1278.5664 1284.7964 1295.1520 1302.0644 1309.0405 1322.6633 1330.0529 1374.2015 1397.4356 1408.7203 1440.5385 1450.8974 1452.6245 1461.2107 1465.7650 1477.2157 1484.2465 1508.1755 1594.0909 1595.1342 1608.0578 1618.5421 1621.0316 2983.7580 2987.1022 3007.7807 3011.5596 3055.4068 3067.7866 3093.8350 3117.0909 3128.5229 3136.6843 3140.4462 3154.8075 3156.0282 3161.6996 3170.8365 3195.4001 4.7312 4.8147 4.9812 4.1577 4.6212 3.9126 5.5539 3.0432 4.9202 2.6768 5.0293 3.7602 5.1213 4.6597 6.4236 2.9281 2.9696 3.2646 4.1067 4.0445 4.3785 4.5216 4.2688 4.4488 4.5973 4.0596 3.8733 5.0735 4.8701 3.6687 3.2074 3.6987 3.2467 1.4964 1.5131 3.3875 2.4481 4.5720 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