Gaussian 09 GINC-KIMIK2075 CBGUSER 000216254 EM64L-G09RevD.01 22-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 288.2154999999998 0 1 AuxInfo=1/0/N:11,23,18,19,17,20,21,13,10,15,12,9,6,14,16,22,5,8,7,4,3,1,2/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OONNC3C3C3C3CCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5s7;s3;s5;s6;s8;s7;s9;s4s10;s1s12;s13s16;s14;s14;s18;s19;s2s20s21;s2;s9;s9;s10;s10;s11;s11;s11;s12;s13;s15;s15;s17;s18;s19;s4;s4;s20;s21;s1;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15296.inp" -scrdir="/scratch/" chk=000216254.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 000216254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 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 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 23 23 23 16 42 22 23 6 7 9 15 38 39 6 8 10 11 8 13 12 14 24 25 15 26 27 28 29 30 16 31 17 32 18 19 33 34 17 35 20 36 21 37 22 40 22 41 43 44 45 1.3808 0.9859 1.3763 1.4484 1.412 1.4154 1.4737 1.4935 1.0155 1.0153 1.3961 1.4391 1.4842 1.4781 1.4397 1.4072 1.4068 1.5102 1.1172 1.1164 1.5412 1.1088 1.1117 1.102 1.1029 1.0995 1.3883 1.0823 1.3822 1.0869 1.4069 1.4005 1.111 1.113 1.4221 1.0874 1.3893 1.0902 1.3975 1.093 1.4114 1.0875 1.4004 1.0849 1.0936 1.0981 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 22 6 6 7 15 15 38 6 6 8 3 3 5 3 3 8 5 5 7 3 3 3 14 14 24 5 5 5 15 15 26 6 6 6 28 28 29 8 8 16 7 7 17 9 9 18 4 4 4 10 10 33 1 1 12 13 13 16 14 14 20 14 14 21 18 18 22 19 19 22 2 2 20 2 2 2 43 43 44 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 42 23 7 9 9 38 39 39 8 10 10 5 11 11 8 13 13 7 12 12 14 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 16 31 31 17 32 32 18 19 19 10 33 34 33 34 34 12 17 17 16 35 35 20 36 36 21 37 37 22 40 40 22 41 41 20 21 21 43 44 45 44 45 45 111.8355 117.8934 108.4282 125.8654 124.9262 110.2026 110.7106 106.8262 107.6626 126.5794 125.757 109.2225 121.6742 129.0957 107.2079 130.6948 122.0751 107.3984 133.1944 119.4072 112.6564 108.9722 108.4217 109.5919 110.9397 106.0237 110.7413 110.1879 110.7307 110.3452 109.4578 105.2428 111.7169 111.1076 112.019 107.0616 107.8295 106.836 117.0191 120.3605 122.6204 118.0771 120.8959 121.027 119.7589 120.5276 119.7096 109.6252 113.5804 107.7034 109.6811 109.5554 106.583 122.4768 113.5829 123.9403 119.48 121.9866 118.5334 120.6124 120.0476 119.3397 120.8226 119.8518 119.3231 118.675 121.8487 119.4763 118.4835 119.8431 121.673 112.6229 125.681 121.6961 110.3349 101.7314 110.3542 110.9977 111.9991 110.9755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 23 23 22 22 22 7 7 9 9 6 6 9 9 6 6 6 7 7 7 38 38 38 39 39 39 8 8 10 10 6 6 10 10 6 6 6 8 8 8 3 3 3 5 5 5 3 3 13 13 3 3 8 8 5 5 7 7 3 3 24 24 25 25 5 5 5 26 26 26 27 27 27 8 8 31 31 7 7 32 32 9 9 19 19 9 9 18 18 1 1 12 12 14 14 36 36 14 14 37 37 18 18 40 40 19 19 41 41 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 16 22 22 23 23 23 6 6 6 6 7 7 7 7 9 9 9 9 9 9 15 15 15 15 15 15 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 12 17 20 21 43 44 45 5 11 5 11 8 13 8 13 14 24 25 14 24 25 10 33 34 10 33 34 3 11 3 11 7 12 7 12 15 26 27 15 26 27 28 29 30 28 29 30 5 12 5 12 17 32 17 32 16 31 16 31 18 19 18 19 18 19 4 33 34 4 33 34 4 33 34 1 17 1 17 16 35 16 35 20 36 20 36 21 37 21 37 13 35 13 35 22 40 22 40 22 41 22 41 2 21 2 21 2 20 2 20 0.1516 -179.8465 -179.3196 0.7253 -62.5356 179.6078 61.7685 2.8124 -178.1083 173.0597 -7.861 -2.8102 178.9138 -173.1715 8.5525 -72.5492 165.5983 50.6271 96.1468 -25.7056 -140.6768 176.8082 53.7307 -64.0581 58.8465 -64.2309 177.9803 -1.6581 179.3515 177.9956 -0.9948 -0.0951 179.9077 -179.7524 0.2504 -86.3567 151.276 35.2566 93.2366 -29.1307 -145.15 57.1595 176.6498 -63.9438 -123.9607 -4.4704 114.936 1.7883 -178.2141 -179.7542 0.2434 178.1186 -1.8671 0.0622 -179.9236 179.6283 -0.335 -0.3686 179.6682 127.9513 -52.772 -110.5476 68.729 6.1905 -174.5328 173.6847 -60.9633 55.698 -64.0398 61.3122 177.9735 51.3256 176.6776 -66.661 -179.7806 0.2173 0.1817 -179.8204 -0.2216 179.8624 179.7641 -0.1519 178.9304 -0.906 -0.3523 179.8114 -179.1006 1.4722 0.1765 -179.2507 -179.9164 0.0025 0.0856 -179.9955 0.3096 -179.8007 -179.8529 0.0368 0.0333 -179.7429 179.4635 -0.3127 179.9465 -0.0964 0.0541 -179.9888 179.877 -0.0744 -0.3511 179.6975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 14156 LenP2D= 44305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.96D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00248 0.00287 0.00335 0.00721 0.01039 0.01054 0.01095 0.01453 0.01472 0.01588 0.01704 0.01737 0.01940 0.01955 0.01996 0.02002 0.02017 0.02023 0.02062 0.02066 0.02091 0.02097 0.02109 0.02117 0.02129 0.02138 0.02147 0.02187 0.02269 0.02967 0.03348 0.04063 0.04236 0.04711 0.05481 0.05537 0.06404 0.07216 0.07460 0.08865 0.09555 0.09946 0.10439 0.10598 0.12559 0.13058 0.13527 0.15718 0.15868 0.15982 0.15998 0.16000 0.16000 0.16000 0.16001 0.16004 0.16004 0.16015 0.16044 0.16071 0.16110 0.16336 0.16805 0.21463 0.22019 0.22122 0.22429 0.22481 0.23058 0.23662 0.24133 0.24492 0.24630 0.24725 0.24951 0.24988 0.25006 0.25023 0.25579 0.25737 0.28148 0.29662 0.31034 0.31882 0.31952 0.32135 0.32306 0.32466 0.32552 0.32743 0.33369 0.33478 0.33771 0.33907 0.34386 0.34396 0.34459 0.34513 0.34710 0.34811 0.35106 0.35149 0.35211 0.35246 0.35557 0.35659 0.35933 0.37511 0.39471 0.41094 0.41210 0.41674 0.41771 0.41904 0.42568 0.44257 0.44381 0.45110 0.45117 0.45263 0.45560 0.46438 0.46701 0.47491 0.48961 0.50276 0.50409 0.53658 RFO step: Lambda=-2.61310726D-08. 1 2 3 0.00188351 0.00000202 0.00000000 0.00000118 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 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 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 2.67600 1.86884 2.65350 2.76807 2.67106 2.65835 2.77093 2.79201 1.93620 1.93806 2.65147 2.74065 2.85131 2.83813 2.71780 2.66894 2.68602 2.89379 2.09152 2.09098 2.93339 2.09840 2.08923 2.09083 2.08266 2.09453 2.66218 2.07537 2.65999 2.07006 2.68239 2.67042 2.11056 2.09050 2.69140 2.06683 2.65834 2.07419 2.67150 2.07041 2.67867 2.06781 2.67768 2.06757 2.09285 2.07840 2.09298 1.92378 2.04964 1.89781 2.19439 2.18961 1.99941 1.98628 1.94995 1.86629 2.21471 2.20159 1.90816 2.11331 2.26165 1.87572 2.28016 2.12730 1.87670 2.32502 2.08143 2.00261 1.87094 1.90537 1.91946 1.90780 1.85146 1.97551 1.91280 1.94824 1.89308 1.87650 1.85281 1.95236 1.91944 1.95765 1.88475 1.87356 1.87269 2.06726 2.10661 2.10932 2.06295 2.12917 2.09104 2.09332 2.12190 2.06761 1.92625 1.99556 1.88797 1.89454 1.89540 1.86090 2.14020 2.01663 2.12635 2.10106 2.11641 2.06571 2.11435 2.09012 2.07872 2.11542 2.08607 2.08167 2.08976 2.12219 2.07120 2.08589 2.08304 2.11426 2.01276 2.17710 2.09331 1.94334 1.83500 1.94321 1.91454 1.91177 1.91461 -0.00344 3.14074 -3.13485 0.00088 -1.07147 3.13962 1.06752 0.00969 3.14102 3.09736 -0.05449 -0.01298 3.12638 -3.10084 0.03853 -1.35937 2.78686 0.78859 1.71952 -0.41743 -2.41570 -2.93918 1.20238 -0.86782 1.07039 -1.07124 -3.14144 -0.00240 -3.13259 3.10375 -0.02644 -0.00556 -3.13783 -3.11206 0.03885 -1.64845 2.51913 0.47158 1.45115 -0.66445 -2.71200 0.94542 3.03969 -1.16097 -2.20874 -0.11447 1.96805 0.01141 -3.13797 -3.12819 0.00562 3.13756 -0.01297 -0.00653 3.12612 3.13018 -0.01082 -0.00123 3.14095 2.63666 -0.53428 -1.53602 1.57623 0.49000 -2.68094 3.12993 -0.95359 1.06311 -1.02657 1.17310 -3.09339 0.97002 -3.11349 -1.09679 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-0.00001 0.00000 0.00000 0.00008 -0.00009 0.00000 -0.00002 -0.00008 0.00007 0.00000 0.00001 0.00000 0.00002 0.00001 0.00004 0.00006 -0.00004 -0.00002 0.00000 -0.00004 0.00006 0.00002 -0.00006 0.00002 -0.00008 0.00000 0.00004 -0.00004 0.00008 0.00000 -0.00006 -0.00002 -0.00004 0.00001 -0.00002 0.00004 -0.00003 -0.00015 -0.00009 -0.00009 0.00000 -0.00002 0.00001 -0.00005 0.00001 -0.00001 0.00004 0.00004 0.00002 0.00001 0.00002 -0.00003 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00005 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00006 -0.00002 0.00006 -0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00012 0.00008 0.00000 0.00003 -0.00003 0.00024 0.00029 0.00026 0.00001 -0.00005 0.00005 0.00000 0.00004 -0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 0.00008 0.00005 -0.00013 0.00001 0.00002 -0.00004 -0.00006 -0.00001 0.00007 0.00004 0.00002 -0.00007 0.00001 0.00002 0.00010 -0.00008 -0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00011 -0.00013 0.00011 0.00002 0.00021 -0.00004 0.00001 -0.00012 -0.00001 -0.00006 0.00001 -0.00003 0.00002 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00003 0.00003 -0.00004 0.00022 0.00021 -0.00024 -0.00029 0.00027 0.00028 0.00029 0.00003 0.00019 0.00008 0.00024 -0.00007 0.00005 -0.00013 -0.00001 -0.00125 -0.00135 -0.00126 -0.00118 -0.00129 -0.00120 0.00103 0.00106 0.00115 0.00014 0.00016 0.00025 0.00003 -0.00015 0.00004 -0.00014 -0.00007 -0.00009 -0.00008 -0.00010 0.00206 0.00206 0.00211 0.00208 0.00207 0.00212 -0.00035 -0.00042 -0.00041 -0.00015 -0.00022 -0.00021 0.00008 0.00010 -0.00002 0.00000 -0.00010 -0.00014 0.00003 0.00000 0.00000 -0.00004 -0.00003 -0.00006 0.00275 0.00288 0.00289 0.00301 0.00285 0.00298 0.00006 0.00007 -0.00007 0.00004 0.00005 -0.00009 -0.00001 0.00000 -0.00014 0.00003 0.00003 0.00006 0.00006 -0.00003 -0.00005 0.00001 -0.00001 0.00012 0.00016 0.00000 0.00004 -0.00014 -0.00022 -0.00001 -0.00010 0.00000 0.00002 0.00000 0.00001 0.00002 0.00005 -0.00002 0.00002 0.00001 0.00000 0.00010 0.00009 -0.00007 -0.00002 -0.00010 -0.00005 0.00005 0.00001 0.00007 0.00002 2.67594 1.86881 2.65346 2.76808 2.67105 2.65839 2.77090 2.79186 1.93612 1.93797 2.65147 2.74064 2.85132 2.83808 2.71781 2.66893 2.68605 2.89383 2.09154 2.09099 2.93341 2.09837 2.08927 2.09084 2.08267 2.09453 2.66218 2.07536 2.66000 2.07006 2.68243 2.67037 2.11057 2.09052 2.69143 2.06682 2.65833 2.07419 2.67155 2.07040 2.67873 2.06780 2.67764 2.06757 2.09283 2.07840 2.09297 1.92390 2.04972 1.89781 2.19442 2.18958 1.99966 1.98657 1.95020 1.86630 2.21465 2.20164 1.90817 2.11335 2.26161 1.87571 2.28015 2.12733 1.87670 2.32504 2.08140 2.00268 1.87100 1.90524 1.91947 1.90782 1.85142 1.97546 1.91280 1.94831 1.89312 1.87653 1.85274 1.95238 1.91946 1.95775 1.88467 1.87355 1.87262 2.06726 2.10660 2.10932 2.06295 2.12905 2.09115 2.09319 2.12201 2.06762 1.92646 1.99552 1.88799 1.89442 1.89539 1.86084 2.14021 2.01660 2.12637 2.10104 2.11646 2.06568 2.11434 2.09012 2.07872 2.11541 2.08604 2.08171 2.08975 2.12221 2.07119 2.08589 2.08306 2.11423 2.01276 2.17709 2.09331 1.94333 1.83505 1.94320 1.91451 1.91179 1.91457 -0.00323 3.14095 -3.13509 0.00060 -1.07120 3.13990 1.06781 0.00972 3.14121 3.09744 -0.05425 -0.01305 3.12644 -3.10096 0.03852 -1.36062 2.78551 0.78733 1.71834 -0.41871 -2.41690 -2.93815 1.20343 -0.86668 1.07053 -1.07108 -3.14119 -0.00237 -3.13274 3.10379 -0.02658 -0.00563 -3.13792 -3.11213 0.03876 -1.64639 2.52119 0.47368 1.45323 -0.66237 -2.70988 0.94507 3.03928 -1.16138 -2.20889 -0.11468 1.96784 0.01149 -3.13786 -3.12822 0.00561 3.13746 -0.01311 -0.00650 3.12611 3.13017 -0.01086 -0.00126 3.14089 2.63941 -0.53140 -1.53313 1.57924 0.49285 -2.67796 3.12998 -0.95352 1.06303 -1.02654 1.17315 -3.09348 0.97002 -3.11349 -1.09693 -3.14083 -0.00198 0.00021 3.13905 0.00316 3.14112 -3.12966 0.00830 3.10468 -0.03936 -0.00860 3.13055 -3.10770 0.04227 0.00509 -3.12812 3.14007 0.00201 0.00105 -3.13702 0.00524 3.13829 -3.13393 -0.00088 0.00171 -3.13858 3.13495 -0.00534 3.13776 0.00177 0.00446 -3.13153 -3.14063 -0.00519 -0.00036 3.13507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.008414 0.001884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.502564e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 23 23 23 16 42 22 23 6 7 9 15 38 39 6 8 10 11 8 13 12 14 24 25 15 26 27 28 29 30 16 31 17 32 18 19 33 34 17 35 20 36 21 37 22 40 22 41 43 44 45 1.4161 0.9889 1.4042 1.4648 1.4135 1.4067 1.4663 1.4775 1.0246 1.0256 1.4031 1.4503 1.5088 1.5019 1.4382 1.4123 1.4214 1.5313 1.1068 1.1065 1.5523 1.1104 1.1056 1.1064 1.1021 1.1084 1.4088 1.0982 1.4076 1.0954 1.4195 1.4131 1.1169 1.1062 1.4242 1.0937 1.4067 1.0976 1.4137 1.0956 1.4175 1.0942 1.417 1.0941 1.1075 1.0998 1.1076 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 22 6 6 7 15 15 38 6 6 8 3 3 5 3 3 8 5 5 7 3 3 3 14 14 24 5 5 5 15 15 26 6 6 6 28 28 29 8 8 16 7 7 17 9 9 18 4 4 4 10 10 33 1 1 12 13 13 16 14 14 20 14 14 21 18 18 22 19 19 22 2 2 20 2 2 2 43 43 44 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 42 23 7 9 9 38 39 39 8 10 10 5 11 11 8 13 13 7 12 12 14 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 16 31 31 17 32 32 18 19 19 10 33 34 33 34 34 12 17 17 16 35 35 20 36 36 21 37 37 22 40 40 22 41 41 20 21 21 43 44 45 44 45 45 110.2243 117.4357 108.7368 125.7291 125.4555 114.558 113.8053 111.7236 106.9304 126.8934 126.1421 109.3297 121.0839 129.5832 107.4709 130.6436 121.8854 107.527 133.2136 119.2574 114.7408 107.1972 109.1697 109.9767 109.3089 106.0809 113.1885 109.5954 111.6257 108.4657 107.5157 106.1583 111.8622 109.9756 112.165 107.9881 107.3472 107.297 118.445 120.6997 120.8553 118.1982 121.9923 119.8075 119.9384 121.5758 118.4651 110.3658 114.3373 108.1729 108.5493 108.5985 106.6217 122.6243 115.5444 121.8311 120.3819 121.2615 118.3563 121.1431 119.755 119.1018 121.2046 119.5228 119.2708 119.7347 121.5924 118.6711 119.5125 119.3495 121.138 115.3225 124.7386 119.9381 111.3449 105.1378 111.3378 109.695 109.5362 109.6991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 23 23 22 22 22 7 7 9 9 6 6 9 9 6 6 6 7 7 7 38 38 38 39 39 39 8 8 10 10 6 6 10 10 6 6 6 8 8 8 3 3 3 5 5 5 3 3 13 13 3 3 8 8 5 5 7 7 3 3 24 24 25 25 5 5 5 26 26 26 27 27 27 8 8 31 31 7 7 32 32 9 9 19 19 9 9 18 18 1 1 12 12 14 14 36 36 14 14 37 37 18 18 40 40 19 19 41 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 16 16 22 22 23 23 23 6 6 6 6 7 7 7 7 9 9 9 9 9 9 15 15 15 15 15 15 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 12 17 20 21 43 44 45 5 11 5 11 8 13 8 13 14 24 25 14 24 25 10 33 34 10 33 34 3 11 3 11 7 12 7 12 15 26 27 15 26 27 28 29 30 28 29 30 5 12 5 12 17 32 17 32 16 31 16 31 18 19 18 19 18 19 4 33 34 4 33 34 4 33 34 1 17 1 17 16 35 16 35 20 36 20 36 21 37 21 37 13 35 13 35 22 40 22 40 22 41 22 41 2 21 2 21 2 20 2 -0.1972 179.9512 -179.6139 0.0505 -61.3909 179.8871 61.1641 0.5552 179.9672 177.4657 -3.1222 -0.7438 179.1286 -177.6649 2.2075 -77.8862 159.6756 45.183 98.5215 -23.9168 -138.4093 -168.4026 68.8913 -49.7227 61.3288 -61.3773 -179.9912 -0.1376 -179.4842 177.832 -1.5147 -0.3185 -179.7847 -178.3076 2.2261 -94.4494 144.3356 27.0194 83.145 -38.07 -155.3862 54.1686 174.1616 -66.5189 -126.5513 -6.5584 112.7612 0.6537 -179.7922 -179.2323 0.3218 179.7689 -0.7433 -0.3744 179.1134 179.346 -0.62 -0.0706 179.9634 151.0692 -30.6122 -88.0073 90.3113 28.0747 -153.6067 179.3315 -54.6365 60.9115 -58.8184 67.2136 -177.2384 55.5783 -178.3897 -62.8417 -179.9576 -0.1152 0.0084 179.8508 0.1828 179.9754 -179.3165 0.4761 177.8777 -2.2643 -0.4928 179.3652 -178.05 2.435 0.2925 -179.2225 179.9128 0.1143 0.0599 -179.7386 0.299 179.8079 -179.5599 -0.0511 0.0975 -179.8271 179.6137 -0.3109 179.7844 0.1026 0.2612 -179.4205 -179.9479 -0.2979 -0.0247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:11,23,18,19,17,20,21,13,10,15,12,9,6,14,16,22,5,8,7,4,3,1,2/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OONNC3C3C3C3CCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5s7;s3;s5;s6;s8;s7;s9;s4s10;s1s12;s13s16;s14;s14;s18;s19;s2s20s21;s2;s9;s9;s10;s10;s11;s11;s11;s12;s13;s15;s15;s17;s18;s19;s4;s4;s20;s21;s1;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.270114 0.000000 5.517554 6.409695 0.000000 7.253523 10.757009 5.871279 0.000000 5.017657 7.660172 2.289271 3.792686 0.000000 5.941003 6.751912 1.411961 4.651354 1.396106 0.000000 4.120516 7.125337 1.415438 5.966980 2.320102 2.293608 0.000000 3.676064 7.884296 2.298263 4.786995 1.439103 2.288955 1.439721 0.000000 6.609596 5.662268 1.473694 7.158627 3.710816 2.569750 2.561973 3.723010 0.000000 5.649869 8.564229 3.729888 2.480375 1.484241 2.573292 3.760105 2.601979 5.094021 0.000000 7.408726 6.553594 2.523946 4.817509 2.595518 1.478134 3.702507 3.739903 3.056811 3.213131 0.000000 2.427488 8.896569 3.625015 5.141029 2.611777 3.678867 2.457783 1.406757 4.976287 3.274202 5.102859 0.000000 3.625299 7.495148 2.565396 7.191129 3.665113 3.676343 1.407232 2.490956 3.184362 5.040721 5.032294 2.877936 0.000000 7.299603 4.153250 2.483331 7.865445 4.384566 3.256501 3.442098 4.488782 1.510165 5.658116 3.467115 5.704866 3.984187 0.000000 6.198576 9.825052 4.474817 1.493526 2.489706 3.364577 4.543448 3.445874 5.793397 1.541232 3.797188 3.970828 5.766613 6.619962 0.000000 1.380832 9.146280 4.137140 6.486356 3.789545 4.601523 2.744425 2.383425 5.258039 4.637255 6.077004 1.388281 2.422347 5.985515 5.282224 0.000000 2.345302 8.524418 3.760295 7.409702 4.230176 4.633801 2.392038 2.822330 4.550701 5.390085 6.079380 2.480813 1.382231 5.281489 6.070349 1.422134 0.000000 8.688404 3.604897 3.618175 8.514849 5.361491 4.095691 4.758401 5.711751 2.523697 6.481184 3.788530 6.993634 5.366033 1.406883 7.377582 7.362260 6.680706 0.000000 6.806382 3.706703 3.016560 8.212306 4.583639 3.785517 3.485628 4.445474 2.527999 5.826377 4.280562 5.450320 3.802212 1.400535 7.003900 5.597663 4.904925 2.427732 0.000000 9.520410 2.319612 4.781904 9.414053 6.323703 5.157929 5.801051 6.681056 3.805898 7.340303 4.788715 7.896688 6.340212 2.429003 8.375935 8.245867 7.578323 1.389282 2.808541 0.000000 7.825387 2.470561 4.346719 9.141537 5.676477 4.917982 4.807490 5.629935 3.817043 6.766028 5.195350 6.558105 5.077399 2.433132 8.049299 6.704456 6.059044 2.813921 1.397479 2.455601 0.000000 9.120315 1.376309 5.057926 9.690780 6.442938 5.488923 5.802168 6.628027 4.293143 7.452633 5.394881 7.689410 6.200990 2.783083 8.665812 7.941807 7.293501 2.409109 2.404300 1.411370 1.400389 0.000000 10.303846 1.448350 7.146078 11.345349 8.221828 7.504551 7.633460 8.308639 6.564193 9.078849 7.489843 9.150030 7.877080 5.077393 10.449946 9.309175 8.733217 4.824527 4.269029 3.662544 2.874274 2.420136 0.000000 6.405564 6.129193 2.119075 7.902362 4.390286 3.444579 2.694732 4.064797 1.117213 5.842904 4.110167 5.133661 2.804176 2.158760 6.471543 5.127976 4.171995 3.189715 2.895194 4.393419 4.191136 4.778149 6.951976 0.000000 7.431963 6.120797 2.111407 7.149167 4.102600 2.817068 3.365056 4.369594 1.116434 5.355182 2.859451 5.682132 4.082906 2.175345 5.828433 6.072682 5.430734 2.616423 3.451722 4.003967 4.607312 4.804425 7.184523 1.784148 0.000000 5.171895 8.953887 4.389760 2.770621 2.137358 3.416167 4.110986 2.766938 5.802746 1.108804 4.205564 2.980769 5.231408 6.275870 2.189325 4.352296 5.322358 7.195268 6.216103 7.961334 7.081421 7.894577 9.304447 6.470094 6.211644 0.000000 6.607585 8.160177 4.110692 2.656741 2.146401 2.788728 4.416550 3.439353 5.313219 1.111713 2.955677 4.232954 5.758088 5.649948 2.180095 5.569117 6.235514 6.277801 5.842961 7.007283 6.618518 7.148446 8.702841 6.204143 5.502115 1.764516 0.000000 7.931692 5.534323 2.839118 5.742586 3.333783 2.145897 4.099445 4.339229 2.965842 4.010265 1.102040 5.709509 5.325668 2.891997 4.798758 6.586034 6.456122 2.947236 3.708946 3.792281 4.420294 4.437008 6.529149 4.082512 2.834769 4.890357 3.597997 0.000000 7.767901 7.142614 3.437780 4.075958 2.757492 2.139028 4.424901 4.122404 4.137448 2.820087 1.102903 5.368301 5.813424 4.454461 3.333313 6.505140 6.721785 4.702661 5.126425 5.548410 5.918979 6.090652 8.017193 5.182035 3.952445 3.823777 2.273547 1.773163 0.000000 7.934132 7.113265 2.886684 5.154694 3.289557 2.147626 4.144610 4.330408 3.152041 3.911993 1.099468 5.690371 5.390514 3.818949 4.120286 6.595049 6.500516 3.980752 4.874694 5.117581 5.852693 5.937380 8.170337 4.111047 2.577522 4.976044 3.766443 1.779131 1.768515 0.000000 2.724965 9.600141 4.463366 4.609008 2.941089 4.226679 3.444865 2.165508 5.880697 3.084969 5.536100 1.082297 3.960218 6.568824 3.674875 2.172241 3.467456 7.799098 6.306574 8.663384 7.337116 8.441732 9.810620 6.133238 6.517949 2.500024 4.064798 6.208182 5.594031 6.161810 0.000000 4.498647 7.194019 2.891836 8.092086 4.493095 4.213178 2.175404 3.476481 2.978004 5.933324 5.409924 3.964793 1.086893 3.718816 6.640141 3.418787 2.154212 5.042424 3.601933 6.004943 4.852915 5.907490 7.624865 2.268327 3.873261 6.213996 6.568400 5.565525 6.315067 5.657086 5.047080 0.000000 5.507104 10.371535 4.591333 2.189187 2.751393 3.754123 4.385692 3.256812 5.957703 2.182456 4.470266 3.500151 5.433527 6.938398 1.111011 4.704511 5.561194 7.832077 7.280682 8.903245 8.421775 9.153783 10.958562 6.465968 6.053620 2.534799 3.099529 5.495257 4.214837 4.707165 3.170839 6.347823 0.000000 6.845553 9.643296 4.245047 2.116701 2.708619 3.120880 4.604124 3.794498 5.396942 2.182332 3.253893 4.582432 5.874234 6.303858 1.113019 5.809857 6.385397 6.926231 6.901084 7.997676 7.980379 8.461629 10.407674 6.112323 5.232436 3.105956 2.558286 4.325105 2.839215 3.322419 4.498490 6.620009 1.782976 0.000000 2.513220 9.043828 4.704249 8.437962 5.317473 5.676069 3.398565 3.907935 5.304488 6.463487 7.101016 3.438065 2.164608 5.978174 7.111394 2.163889 1.087441 7.367953 5.520359 8.213268 6.593269 7.858704 9.167426 4.750119 6.194889 6.347377 7.314135 7.429838 7.782312 7.484509 4.331923 2.518518 6.541724 7.428260 0.000000 9.232057 4.464471 3.883519 8.510459 5.623777 4.258849 5.166759 6.100159 2.727242 6.690763 3.700491 7.444530 5.847978 2.168822 7.391312 7.874842 7.206391 1.090184 3.416426 2.145425 3.904102 3.399065 5.775790 3.399698 2.349516 7.524700 6.475571 2.953626 4.619878 3.598976 8.231252 5.513101 7.864038 6.790086 7.918955 0.000000 5.771237 4.613166 2.821052 7.955632 4.218949 3.706979 2.829165 3.778781 2.734669 5.507778 4.550304 4.603926 2.947345 2.163306 6.705675 4.614001 3.913855 3.418681 1.092951 3.901453 2.154879 3.395865 4.939538 2.896129 3.812921 5.758221 5.697158 4.207450 5.355489 5.195216 5.497330 2.873430 6.849676 6.737300 4.510852 4.320155 0.000000 7.754395 11.624569 6.505452 1.015508 4.549831 5.343775 6.600469 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0.51576 0.22663 0.51282 0.22428 0.51237 0.23460 0.51442 0.22847 0.51896 0.23235 0.48767 0.16522 0.51707 0.25953 0.51413 0.24136 0.51687 0.25877 0.5835 -0.4091 0.7830 1.0587 -115.2588 -145.2015 -128.6189 7.1311 -1.1763 11.7080 14.4343 -15.5085 1.0742 7.1311 -1.1763 11.7080 -81.5827 -12.4542 32.7908 51.7282 30.4889 111.5011 26.7398 14.7542 -13.8725 -14.2875 -7395.5895 -3359.6402 -1080.4023 472.2038 57.3251 205.5945 252.0998 27.9297 159.4865 -1925.1682 -1442.8220 -686.7281 273.0071 -8.0748 36.0121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:11,23,18,19,17,20,21,13,10,15,12,9,6,14,16,22,5,8,7,4,3,1,2/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OONNC3C3C3C3CCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5s7;s3;s5;s6;s8;s7;s9;s4s10;s1s12;s13s16;s14;s14;s18;s19;s2s20s21;s2;s9;s9;s10;s10;s11;s11;s11;s12;s13;s15;s15;s17;s18;s19;s4;s4;s20;s21;s1;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.569767 0.000000 5.597222 6.569814 0.000000 7.108851 11.341157 5.981005 0.000000 5.097468 7.997754 2.297713 3.842233 0.000000 6.024006 7.032606 1.413466 4.794626 1.403099 0.000000 4.208509 7.314798 1.406736 5.985273 2.329819 2.292206 0.000000 3.752822 8.167876 2.293929 4.761964 1.450291 2.292858 1.438197 0.000000 6.690133 5.774733 1.466314 7.280358 3.714086 2.562919 2.553826 3.716737 0.000000 5.733454 9.003881 3.763273 2.487727 1.508846 2.605219 3.794395 2.638408 5.121292 0.000000 7.516982 6.845993 2.538805 5.074317 2.628652 1.501873 3.718816 3.770734 3.047387 3.266413 0.000000 2.478094 9.193751 3.632529 5.033671 2.635649 3.698214 2.467163 1.421379 4.980731 3.318753 5.151148 0.000000 3.708723 7.601796 2.561603 7.178097 3.679265 3.679820 1.412341 2.491785 3.179902 5.078951 5.050154 2.879201 0.000000 7.451937 4.244912 2.524778 8.116396 4.494725 3.343825 3.502096 4.579568 1.531326 5.807872 3.539567 5.803547 4.012328 0.000000 6.128980 10.333420 4.593793 1.477468 2.555518 3.509892 4.583148 3.444120 5.908064 1.552281 4.022807 3.902956 5.783283 6.850342 0.000000 1.416080 9.406576 4.181176 6.386491 3.845762 4.655009 2.795338 2.431559 5.298650 4.707170 6.155265 1.408767 2.457159 6.098723 5.235575 0.000000 2.402719 8.681814 3.780095 7.338297 4.259013 4.658836 2.419677 2.837233 4.571858 5.437579 6.124228 2.475778 1.407606 5.347721 6.043300 1.424228 0.000000 8.846925 3.685020 3.780973 9.146647 5.719388 4.447233 4.866166 5.942420 2.555275 6.943238 4.232542 7.202078 5.324513 1.419459 7.928504 7.496075 6.683902 0.000000 7.031315 3.764673 2.964143 8.189149 4.503850 3.659738 3.554147 4.457985 2.570619 5.745239 4.082747 5.513016 3.972238 1.413124 7.002522 5.766135 5.109635 2.433901 0.000000 9.726018 2.384031 4.949534 10.117512 6.719423 5.520207 5.940024 6.954198 3.857320 7.861849 5.232158 8.156670 6.330382 2.461537 8.979413 8.424469 7.616195 1.406733 2.820797 0.000000 8.100964 2.499407 4.358065 9.256394 5.715645 4.906770 4.920125 5.732011 3.873549 6.820859 5.113296 6.704483 5.241468 2.462820 8.170019 6.922745 6.274794 2.822373 1.413695 2.453945 0.000000 9.395768 1.404170 5.183475 10.169769 6.719614 5.713818 5.963686 6.866698 4.374720 7.809853 5.614455 7.942699 6.296640 2.843950 9.089652 8.176097 7.440745 2.442579 2.445381 1.417490 1.416966 0.000000 10.598563 1.464800 7.228167 11.690751 8.409756 7.638108 7.781551 8.502892 6.653597 9.329031 7.594194 9.377034 8.009250 5.147451 10.758984 9.551524 8.920363 4.893331 4.302466 3.724836 2.889701 2.452083 0.000000 6.451085 6.218469 2.081996 7.937479 4.351296 3.401277 2.650599 4.014655 1.106786 5.824563 4.072423 5.092630 2.776532 2.174393 6.505244 5.128158 4.167047 3.059281 3.092619 4.321675 4.352416 4.846936 7.086364 0.000000 7.498566 6.211161 2.107118 7.279883 4.079245 2.787054 3.346081 4.343512 1.106497 5.346894 2.814403 5.668931 4.077403 2.165605 5.942337 6.100879 5.445993 2.669456 3.427347 4.061118 4.604213 4.854217 7.237407 1.768546 0.000000 5.315627 9.328363 4.403919 2.713808 2.152551 3.417430 4.157515 2.833029 5.811832 1.110424 4.212383 3.087369 5.292309 6.383684 2.175897 4.475116 5.408518 7.594832 6.093516 8.417795 7.083693 8.192978 9.487324 6.453094 6.189252 0.000000 6.751880 8.719712 4.143709 2.671193 2.174505 2.805464 4.474672 3.506956 5.344063 1.105574 2.960565 4.325898 5.829460 5.838985 2.159835 5.692744 6.330496 6.832397 5.782118 7.649991 6.722371 7.602733 9.055213 6.196096 5.464914 1.771618 0.000000 8.050636 5.829164 2.837826 6.024594 3.380948 2.171943 4.114921 4.379467 2.948304 4.092252 1.106418 5.768724 5.337395 2.951543 5.034735 6.671269 6.501516 3.445850 3.464032 4.282949 4.299170 4.654929 6.619870 4.051697 2.777192 4.909534 3.677302 0.000000 7.864595 7.480405 3.440234 4.375278 2.775439 2.145025 4.431058 4.143900 4.123694 2.861157 1.102094 5.410079 5.822916 4.528413 3.578740 6.574663 6.756976 5.192404 4.890504 6.064273 5.807363 6.339512 8.125094 5.138679 3.908482 3.806202 2.244384 1.786591 0.000000 8.033852 7.367648 2.924077 5.413762 3.316772 2.177194 4.162713 4.354496 3.151185 3.945935 1.108377 5.728925 5.411160 3.880925 4.340389 6.665547 6.543287 4.365910 4.724638 5.495130 5.789616 6.121332 8.265817 4.070777 2.545204 4.987127 3.718119 1.784362 1.780308 0.000000 2.746858 9.958942 4.489410 4.451118 2.977267 4.263619 3.470577 2.195532 5.903612 3.133617 5.604751 1.098238 3.977390 6.695631 3.568870 2.185805 3.471371 8.081312 6.355539 9.005183 7.486316 8.745169 10.071609 6.107996 6.520425 2.628593 4.165991 6.292568 5.656614 6.218478 0.000000 4.573526 7.211582 2.912300 8.124229 4.526476 4.238152 2.198639 3.492693 2.996457 5.990155 5.444001 3.974481 1.095428 3.721465 6.698815 3.448261 2.171237 4.886060 3.822244 5.870450 5.019690 5.927525 7.709902 2.283289 3.902325 6.281911 6.654268 5.584202 6.341090 5.700407 5.072608 0.000000 5.331062 10.744225 4.640197 2.188687 2.757421 3.835317 4.341005 3.169133 5.996388 2.181741 4.641483 3.330117 5.357806 7.072105 1.116861 4.549597 5.431122 8.234021 7.222186 9.348048 8.467183 9.454305 11.158669 6.418179 6.112355 2.543821 3.079540 5.661608 4.410613 4.894930 2.966262 6.315275 0.000000 6.798444 10.227790 4.439488 2.103856 2.802696 3.336139 4.692912 3.821849 5.590482 2.174558 3.565499 4.535052 5.939233 6.615838 1.106245 5.790391 6.396690 7.566035 6.982097 8.683758 8.179437 8.960748 10.794784 6.213780 5.427725 3.083486 2.491922 4.646575 3.163541 3.629191 4.407579 6.738518 1.782695 0.000000 2.573695 9.144004 4.721697 8.363842 5.352164 5.701989 3.425481 3.930091 5.320290 6.519609 7.144185 3.446924 2.185278 6.022016 7.085979 2.168946 1.093721 7.290385 5.758077 8.163684 6.825115 7.960345 9.337777 4.746767 6.208876 6.446992 7.419316 7.469708 7.818507 7.525262 4.348221 2.519771 6.414211 7.438892 0.000000 9.362815 4.548076 4.102820 9.339990 6.090321 4.738351 5.279037 6.376703 2.754317 7.295059 4.361842 7.680081 5.754302 2.183135 8.106766 7.990922 7.154307 1.097612 3.431658 2.164621 3.919932 3.432831 5.853368 3.163448 2.448562 8.059862 7.182490 3.687534 5.350837 4.213489 8.563502 5.270530 8.407334 7.605955 7.757102 0.000000 6.019800 4.662097 2.644119 7.588893 3.860707 3.323195 2.855190 3.620691 2.777560 5.106536 4.096076 4.545718 3.268637 2.173280 6.405312 4.788126 4.250450 3.429244 1.095616 3.916377 2.171061 3.435066 4.956150 3.219668 3.771272 5.317782 5.284410 3.714441 4.813633 4.852155 5.373791 3.354672 6.539198 6.531922 4.951040 4.340948 0.000000 7.728702 12.185860 6.663675 1.024594 4.647683 5.509034 6.691781 5.523057 7.911829 3.407921 5.700023 5.763535 7.852219 8.842967 2.119203 7.059408 8.001114 9.825456 9.023475 10.852065 10.128578 10.993440 12.597702 8.530456 7.810233 3.707407 3.578482 6.699344 5.009736 5.871379 5.181083 8.776229 2.609100 2.400354 9.000367 9.927381 8.458750 0.000000 6.852030 11.633579 6.424963 1.025577 4.169177 5.294048 6.260058 4.920645 7.795706 2.756948 5.722269 4.950943 7.375669 8.559545 2.111379 6.284585 7.374244 9.663270 8.474786 10.573421 9.492811 10.497898 11.861623 8.426611 7.918332 2.550171 3.024060 6.606632 5.030736 6.191218 4.190270 8.381709 2.555699 2.993216 8.366846 9.950649 7.780021 1.696899 0.000000 10.793782 2.561796 5.914893 10.975033 7.691820 6.440015 6.961784 7.986960 4.742463 8.793868 5.991522 9.215680 7.342186 3.460588 9.863999 9.486753 8.648041 2.188391 3.914838 1.094239 3.436229 2.166792 4.023274 5.161892 4.771557 9.394761 8.519313 5.013991 6.790744 6.137450 10.062259 6.825247 10.270952 9.496983 9.168207 2.513958 5.010360 11.674630 11.474667 0.000000 8.043637 2.791353 4.994060 9.507300 6.058491 5.463079 5.339124 5.995901 4.740237 7.062879 5.784925 6.802501 5.588710 3.445195 8.498154 6.980927 6.432579 3.916335 2.170675 3.453014 1.094109 2.192762 2.587478 5.180589 5.552922 7.160090 6.974720 5.021791 6.360313 6.576576 7.511625 5.463259 8.783133 8.638615 6.935399 5.013908 2.485651 10.432058 9.630965 4.347592 0.000000 0.988945 11.094268 6.016315 6.629873 5.130020 6.226453 4.687320 3.938110 7.231616 5.505222 7.681088 2.530702 4.436782 7.998778 5.814592 1.987847 3.244094 9.410518 7.549346 10.286997 8.607656 9.929588 11.081512 7.107957 7.992442 4.955716 6.531485 8.278073 7.893994 8.235231 2.376899 5.385783 5.006433 6.597263 3.546058 9.932769 6.507776 7.234078 6.262657 11.364277 8.510485 0.000000 10.074275 2.133800 7.184829 11.851701 8.425690 7.742106 7.559187 8.330134 6.644313 9.426284 7.905404 9.085824 7.606131 5.200485 10.861867 9.109759 8.417592 5.126357 4.228217 4.096538 2.876689 2.776811 1.107487 6.934629 7.354612 9.516128 9.275777 7.011563 8.497258 8.594805 9.817559 7.263567 11.159090 10.959810 8.729090 6.128454 4.750753 12.774910 11.974146 4.524812 2.382455 10.606097 0.000000 11.675229 2.048586 8.282834 12.680069 9.467787 8.670029 8.870415 9.595404 7.650141 10.351910 8.538311 10.473501 9.087273 6.127523 11.782161 10.643703 9.999360 5.716636 5.369018 4.432379 3.962343 3.328907 1.099839 8.073828 8.173131 10.512858 10.027617 7.526092 9.040846 9.177180 11.157200 8.752263 12.213947 11.797978 10.388724 6.596606 6.052701 13.583181 12.854566 4.490107 3.681254 12.158561 1.804765 0.000000 10.313875 2.133768 7.029407 11.019485 7.931289 7.259232 7.573330 8.123694 6.652040 8.714033 7.190567 8.979516 7.940593 5.196306 10.184878 9.276265 8.801240 5.119661 4.224920 4.091594 2.874151 2.775130 1.107560 7.210371 7.244455 8.812302 8.375792 6.235952 7.595069 7.961496 9.580162 7.791743 10.643601 10.279539 9.306663 6.118717 4.744938 11.947907 11.143700 4.516972 2.379702 10.709056 1.809302 1.804870 0.000000 0.3606313 0.1290615 0.1094248 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= 259 262 262 262 262 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 16653 NPrTT= 84804 LenC2= 14017 LenP2D= 43742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.26D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 263 263 263 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -995.433790620965 -995.546683654082 -0.112893033117 -995.781263353161 -0.234579699078 -995.785422508066 -0.004159154905 -995.834836545040 -0.049414036974 -995.837573181848 -0.002736636808 -995.837838167438 -0.000264985590 -995.837894187126 -0.000056019688 -995.838122780494 -0.000228593368 -995.838131411055 -0.000008630561 -995.838129000329 0.000002410726 -995.838132273579 -0.000003273250 -995.838132339311 -0.000000065733 -995.838132340134 -0.000000000823 -995.838132340268 -0.000000000134 -995.838132340251 0.000000000017 -995.838132340331 -0.000000000080 -995.838132340 17 9.917027929704e+02 -6.010663171495e+03 2.177637562119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.29556097e-01 -1.60945076e-01 3.08050159e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 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 1 1 1 1 1 1 -0.015861361 0.021798240 0.006823064 0.010599950 -0.004445987 0.003558252 -0.001908870 0.009717226 0.000067035 0.005860014 0.002982216 -0.008732933 0.007226400 0.007884366 -0.000065042 -0.002639628 0.010355885 -0.003797556 -0.001210948 -0.011829424 -0.000625136 0.010367719 -0.006113010 -0.007067103 -0.008211308 -0.001094753 -0.009127881 -0.000404280 -0.007416532 0.005250930 0.003679255 -0.011137608 0.003727195 0.004204844 -0.006125354 -0.001312767 0.011222609 -0.013874631 -0.005280402 -0.004555249 -0.002992661 -0.007102781 -0.001602532 -0.010913289 0.005042972 0.005425063 0.006607097 -0.006441891 -0.007576771 0.005299580 0.004738209 -0.001629211 -0.003589537 -0.004659299 -0.006309979 0.006160979 0.000136545 0.000025594 0.001003884 0.000500315 0.000760401 0.003324324 0.003579754 0.004930257 -0.011430919 -0.005927664 0.009626633 -0.009598142 -0.001115921 -0.004696876 -0.004611097 0.004830724 0.002024442 0.004989385 0.003672821 -0.002184811 0.000118899 -0.000581789 -0.004434870 -0.000616521 -0.002503592 0.003201364 -0.000728649 -0.000474632 -0.000975826 0.001377056 -0.000045734 0.000485555 -0.003172219 -0.005046958 -0.008078964 0.000373898 0.006593380 0.004054024 0.002516687 -0.004190332 -0.000073386 0.003353075 -0.000925386 -0.000062775 0.002916769 0.003756929 -0.000401064 0.003751220 -0.000708087 -0.001756935 -0.003006270 -0.003324014 -0.001561407 0.000975866 0.000234609 -0.008805938 -0.010607458 -0.006388458 -0.000971014 0.007485586 0.013214712 0.003586631 -0.002092801 0.000985730 0.001407188 0.004343220 0.004162386 -0.001226828 -0.000574064 0.001174136 0.000778705 0.009288949 0.000273185 0.001710416 0.005848351 0.005654548 -0.004036235 0.003498169 0.007467927 0.021798240 0.005868507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.849309630065 -995.849326886703 -0.000017256638 -995.849326778100 0.000000108603 -995.849326978447 -0.000000200347 -995.849326991670 -0.000000013223 -995.849326995216 -0.000000003546 -995.849326995276 -0.000000000060 -995.849326995270 0.000000000005 -995.849326995275 -0.000000000005 -995.849326995 9 9.908596527135e+02 -5.961377529585e+03 2.153465233818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793537 -18.776349 -14.035590 -13.966075 -9.965778 -9.952148 -9.950546 -9.946890 -9.928954 -9.922890 -9.913951 -9.912512 -9.910524 -9.908640 -9.907312 -9.905778 -9.900945 -9.896261 -9.895854 -9.894333 -9.890775 -9.889165 -9.886744 -0.968855 -0.951570 -0.895547 -0.791040 -0.782638 -0.760281 -0.733400 -0.700534 -0.682718 -0.680004 -0.665059 -0.663123 -0.635757 -0.618782 -0.597162 -0.558368 -0.551024 -0.545623 -0.528415 -0.514238 -0.492013 -0.481827 -0.474867 -0.458505 -0.441092 -0.432852 -0.426081 -0.417730 -0.413741 -0.406403 -0.402469 -0.392920 -0.388214 -0.382551 -0.378764 -0.374097 -0.367670 -0.364498 -0.357441 -0.350872 -0.342823 -0.337032 -0.335043 -0.331657 -0.323962 -0.320573 -0.314777 -0.306699 -0.300304 -0.295526 -0.280618 -0.278425 -0.273642 -0.248458 -0.231839 -0.230075 -0.193131 -0.173703 -0.168589 -0.161125 -0.042203 -0.035856 -0.029348 0.005806 0.033003 0.042400 0.042859 0.066733 0.074715 0.086047 0.090683 0.092846 0.095339 0.099471 0.107164 0.115909 0.122351 0.127419 0.132973 0.138543 0.140461 0.144950 0.146591 0.151017 0.154019 0.156455 0.163760 0.166963 0.173603 0.174084 0.177616 0.185473 0.189256 0.192296 0.197395 0.201241 0.204683 0.207494 0.212674 0.217230 0.224547 0.229683 0.238183 0.250980 0.256694 0.265343 0.274745 0.276321 0.284987 0.288922 0.294774 0.295857 0.298763 0.303755 0.309435 0.311306 0.316638 0.324273 0.330982 0.339798 0.342803 0.349606 0.352712 0.355306 0.358182 0.368302 0.375378 0.379452 0.382295 0.390952 0.393430 0.398403 0.402593 0.404074 0.409438 0.416188 0.421372 0.427085 0.429788 0.432328 0.440737 0.446011 0.450124 0.454125 0.462671 0.478011 0.483047 0.489368 0.492202 0.508288 0.512540 0.525013 0.527040 0.535927 0.540483 0.557380 0.567788 0.577720 0.581944 0.598141 0.613668 0.617621 0.633092 0.638483 0.648916 0.661858 0.671750 0.681073 0.701503 0.713810 0.717466 0.728236 0.737096 0.754671 0.764383 0.784352 0.789149 0.809273 0.820846 0.830706 0.859339 0.881055 0.885702 0.896715 0.919071 0.926520 0.945143 0.948452 0.958219 0.964866 0.976158 0.981099 0.988499 1.005636 1.013214 1.025487 1.038479 1.045115 1.047738 1.058037 1.070668 1.078024 1.085805 1.096382 1.112284 1.117339 1.127029 1.146931 1.148449 1.159813 1.186608 1.198616 1.212623 1.224664 1.236763 1.255930 1.293693 1.305123 1.333995 1.350529 1.380845 1.406411 1.443600 1.466973 1.503020 1.589616 1.748255 1.788625 22.288367 22.333741 22.503013 22.510938 22.534740 22.575607 22.580802 22.590009 22.604438 22.610179 22.647759 22.665900 22.673245 22.694650 22.713830 22.724312 22.779938 22.786231 22.832199 31.470167 31.567736 41.536955 41.557803 29.116524 29.117171 22.045012 22.050190 15.957152 15.958348 15.957310 15.957137 15.955628 15.952983 15.955276 15.960066 15.955022 15.954650 15.954315 15.954561 15.955020 15.955580 15.952231 15.954001 15.955105 15.956819 15.953869 2.539108 2.577478 1.798042 1.760666 1.525155 1.589948 1.550501 1.636689 1.578571 1.564613 1.644775 1.581090 1.704130 1.600648 1.675920 1.451632 1.640533 1.504402 1.595400 1.521717 1.268124 1.369891 1.693900 1.312999 1.372095 1.305459 1.365595 1.335014 1.159543 1.255613 1.283190 1.185122 1.203284 1.261828 1.368262 1.153682 1.337304 1.311705 1.214344 1.187873 1.467316 1.269238 1.332982 1.426440 1.501807 1.353874 1.477001 1.437163 1.819293 1.442232 1.987504 1.593891 1.538196 1.533871 1.282509 1.136506 1.691714 1.449894 1.640090 1.578492 1.356842 1.456032 1.606808 1.758619 1.615565 1.803060 1.531543 1.159893 1.122247 1.416276 1.215997 1.315807 1.377948 1.340376 1.479234 1.284070 1.394876 1.315445 1.284927 1.370835 1.282405 1.306539 1.465710 1.361778 1.330964 1.461518 1.380974 1.188191 1.345469 1.461316 1.456015 1.334893 1.302530 1.373716 1.518759 1.307137 1.405415 1.383720 1.305670 1.666575 1.307846 1.115246 1.508407 1.359516 1.324886 1.743898 1.684195 1.814126 1.569129 1.512104 1.876500 1.558754 1.488604 1.466521 1.796730 1.485520 1.526299 1.734345 1.987232 1.412383 1.511033 2.095158 1.441922 1.452473 1.624709 1.866729 1.549365 1.749503 1.797075 1.836728 1.754449 1.955296 1.659576 1.874146 2.175821 2.182773 1.900542 2.191177 1.968863 2.218900 1.958094 2.015368 1.729415 2.017727 1.819669 2.374352 2.242386 1.833256 2.029698 2.039661 2.219358 2.094361 1.670744 1.892062 2.070399 2.004839 2.550726 2.096900 2.291781 2.118877 2.446986 2.691918 2.905926 2.784487 2.256813 2.497023 1.844394 2.285960 2.472142 2.816095 2.518789 2.740898 2.334498 2.383708 2.395340 2.633366 2.460239 2.366744 2.533737 2.282335 2.910392 2.649953 2.743749 2.855235 2.854567 2.979484 2.911345 2.948955 2.921426 3.026055 2.940149 2.769839 2.802656 2.951677 2.894458 2.804259 2.903870 2.525326 3.020885 2.742247 2.724466 2.703761 2.899609 2.677942 2.875080 2.714586 2.867497 2.790506 2.729235 2.736458 2.792173 2.726358 3.027766 2.748201 2.875385 2.903879 2.729098 2.780991 2.904077 3.037887 2.869679 2.866315 2.960626 2.921416 3.002908 4.064041 5.055197 5.363876 57.409201 57.407690 57.409681 57.391317 57.409971 57.408457 57.404046 57.405061 57.407755 57.405945 57.394967 57.387019 57.388816 57.401466 57.399579 57.398268 57.389216 57.385517 57.387684 80.073641 80.072156 105.845147 105.841510 9.908596527135D+02 PT7622.600S 2017-11-22T19:23:58.000+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 39 40 41 42 43 44 45 O 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 H H H H H H 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|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 1.13231 0.85944 0.94794 0.90181 1.09921 1.13993 1.21204 0.32281 0.40712 0.42437 1.13233 0.85936 0.94536 0.90168 1.10051 1.23743 1.09085 0.31988 0.41299 0.26622 1.15914 0.83103 0.81585 0.74010 1.02695 0.98319 1.08416 0.20634 0.11691 0.27113 1.15931 0.83122 0.83207 0.76608 1.03142 1.06954 0.97445 0.31843 0.35126 0.23730 1.17426 0.81393 0.73571 0.43771 0.87791 0.88135 0.86467 0.04611 -0.11369 0.08307 1.17438 0.81396 0.75523 0.35360 0.87494 0.85984 0.82535 0.07148 -0.04112 0.13819 1.17427 0.81389 0.75429 0.32613 0.86382 0.86387 0.88314 0.04598 -0.05012 0.09103 1.17430 0.81378 0.74694 0.47496 0.86924 0.91264 0.84401 -0.01591 -0.08374 0.06346 1.17425 0.81415 0.72669 0.71822 0.81118 0.96960 0.88043 0.08887 0.23915 0.15115 1.17425 0.81415 0.72076 0.67669 0.87220 0.91845 0.88690 0.12344 0.17843 0.17197 1.17415 0.81430 0.72065 0.71885 0.93356 0.88224 0.92969 0.22409 0.17455 0.23188 1.17426 0.81405 0.73495 0.57545 0.89092 0.89503 0.86475 0.25164 0.14644 0.26195 1.17432 0.81411 0.74547 0.52687 0.88727 0.89927 0.84648 0.17874 0.02900 0.22782 1.17437 0.81403 0.75384 0.38234 0.88378 0.83550 0.87237 -0.11848 0.01520 -0.09659 1.17438 0.81426 0.73313 0.61748 0.84380 0.90353 0.86025 0.11605 0.21384 0.12207 1.17446 0.81400 0.77083 0.32993 0.83252 0.82496 0.86825 0.02379 0.00001 0.08020 1.17433 0.81413 0.74538 0.56320 0.85824 0.93035 0.84040 0.12007 0.13968 0.19139 1.17439 0.81407 0.74984 0.55726 0.90415 0.82813 0.88142 0.06906 0.21732 0.21251 1.17438 0.81397 0.74964 0.57918 0.92294 0.81880 0.87121 0.14147 0.20296 0.10662 1.17435 0.81411 0.74917 0.54677 0.92870 0.83387 0.86422 0.13235 0.19813 0.10878 1.17432 0.81411 0.74602 0.53154 0.89581 0.84343 0.89695 0.03064 0.22588 0.19759 1.17448 0.81403 0.77661 0.32176 0.78844 0.86428 0.87338 0.00671 0.08056 -0.01902 1.17435 0.81432 0.74827 0.68723 0.97134 0.89179 0.77184 0.22786 0.15458 0.09671 0.51198 0.25259 0.51349 0.25369 0.51351 0.28869 0.51222 0.26346 0.50678 0.24012 0.50909 0.24514 0.50770 0.26148 0.51372 0.26344 0.51578 0.25004 0.51490 0.28363 0.51656 0.26721 0.51160 0.24346 0.51600 0.25391 0.51363 0.22509 0.50316 0.22189 0.50351 0.23768 0.51167 0.23785 0.51541 0.24205 0.48717 0.16656 0.51169 0.26626 0.51304 0.24186 0.51168 0.26673 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O 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 H H H H H H -0.446987 -0.266614 -0.234794 -0.571092 0.198963 0.174151 0.233694 0.200314 -0.573697 -0.537238 -0.803964 -0.609429 -0.329331 0.483625 -0.398811 0.281054 -0.377178 -0.408143 -0.381177 -0.350442 -0.356272 0.318789 -0.538293 0.235432 0.232821 0.197808 0.224317 0.253101 0.245766 0.230817 0.222847 0.234188 0.201468 0.216229 0.244935 0.230086 0.261275 0.274949 0.258811 0.250479 0.242533 0.346264 0.222054 0.245103 0.221586 0.00000 1.24792640e-01 -4.94656518e-01 4.02938818e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3172 -1.2573 1.0242 1.6524 -118.3789 -145.2300 -126.8648 7.5936 -0.6694 11.4523 11.7790 -15.0721 3.2931 7.5936 -0.6694 11.4523 -107.8609 -31.0366 37.8579 35.3574 18.5523 119.5540 40.2475 10.6197 -5.2156 -11.1248 -8181.0782 -3152.4295 -1129.3749 457.1235 117.9690 301.3420 240.7148 78.0154 186.1745 -2014.5954 -1512.1070 -668.1867 294.9415 -2.4357 27.8816 0 -995.849327 3.888E-9 1.591E-5 8.7573745,-11.2057402,2.4483657,5.6456852,-0.4977083,8.5145078 C01 [X(C19H22N2O2)] 0.1247926 -0.4946565 0.4029388 @ 0.000025720 -0.000053417 -0.000010279 -0.000041439 -0.000001076 -0.000019423 0.000002009 0.000003799 -0.000011482 -0.000006053 0.000008819 -0.000008233 -0.000005636 0.000016169 -0.000014254 0.000012101 -0.000018099 -0.000010083 -0.000012107 -0.000006520 0.000013060 0.000033004 -0.000024726 0.000003041 -0.000000822 -0.000010159 0.000007038 -0.000010074 -0.000003804 0.000003679 -0.000013171 0.000028087 0.000003793 -0.000006522 0.000026655 -0.000008215 -0.000018708 0.000035334 -0.000003649 -0.000011154 0.000022487 0.000024818 0.000006953 -0.000021478 0.000025083 -0.000065991 0.000037139 0.000033570 0.000043732 -0.000019327 -0.000032882 0.000024617 -0.000009924 -0.000005075 -0.000016383 -0.000009501 -0.000013954 -0.000020751 -0.000015439 -0.000031478 0.000018802 -0.000005490 -0.000000619 0.000039746 0.000019242 0.000038889 0.000003574 0.000011643 0.000011383 0.000000730 -0.000005098 -0.000002177 -0.000002838 -0.000003898 -0.000002316 0.000000944 0.000001386 -0.000006128 0.000003327 0.000005732 0.000014785 0.000003340 -0.000006751 0.000003198 0.000001636 -0.000005649 0.000004275 0.000003355 -0.000008750 0.000001487 -0.000000357 -0.000005284 -0.000001642 0.000005570 -0.000015100 -0.000003442 0.000000661 0.000002948 0.000000232 0.000001968 -0.000000566 -0.000002007 -0.000011945 0.000002334 0.000002694 -0.000004259 -0.000000720 0.000000952 -0.000001511 0.000000281 -0.000004681 0.000004840 -0.000000392 0.000003649 0.000000188 -0.000003891 -0.000001490 0.000005364 0.000004054 0.000007494 0.000002316 0.000004364 0.000001927 0.000001609 0.000012273 -0.000009700 0.000001204 0.000002418 -0.000003377 0.000000401 0.000007179 0.000003183 0.000002011 0.000002717 -0.000001645 288.2154999999998 AuxInfo=1/0/N:11,23,18,19,17,20,21,13,10,15,12,9,6,14,16,22,5,8,7,4,3,1,2/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OONNC3C3C3C3CCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5s7;s3;s5;s6;s8;s7;s9;s4s10;s1s12;s13s16;s14;s14;s18;s19;s2s20s21;s2;s9;s9;s10;s10;s11;s11;s11;s12;s13;s15;s15;s17;s18;s19;s4;s4;s20;s21;s1;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000216254 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:11,23,18,19,17,20,21,13,10,15,12,9,6,14,16,22,5,8,7,4,3,1,2/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OONNC3C3C3C3CCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5s7;s3;s5;s6;s8;s7;s9;s4s10;s1s12;s13s16;s14;s14;s18;s19;s2s20s21;s2;s9;s9;s10;s10;s11;s11;s11;s12;s13;s15;s15;s17;s18;s19;s4;s4;s20;s21;s1;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16145.inp" -scrdir="/scratch/" chk=000216254-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 000216254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 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 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000060 0.077679 0.025757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.482964e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1821.2033103869 274 640 274 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:11,23,18,19,17,20,21,13,10,15,12,9,6,14,16,22,5,8,7,4,3,1,2/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OONNC3C3C3C3CCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5s7;s3;s5;s6;s8;s7;s9;s4s10;s1s12;s13s16;s14;s14;s18;s19;s2s20s21;s2;s9;s9;s10;s10;s11;s11;s11;s12;s13;s15;s15;s17;s18;s19;s4;s4;s20;s21;s1;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.569767 0.000000 5.597222 6.569815 0.000000 7.108850 11.341157 5.981005 0.000000 5.097468 7.997755 2.297713 3.842233 0.000000 6.024006 7.032607 1.413466 4.794626 1.403098 0.000000 4.208510 7.314799 1.406736 5.985272 2.329818 2.292205 0.000000 3.752821 8.167877 2.293930 4.761964 1.450292 2.292858 1.438197 0.000000 6.690133 5.774733 1.466314 7.280358 3.714085 2.562918 2.553826 3.716737 0.000000 5.733454 9.003881 3.763273 2.487727 1.508846 2.605219 3.794395 2.638408 5.121292 0.000000 7.516983 6.845994 2.538805 5.074317 2.628652 1.501873 3.718815 3.770734 3.047387 3.266412 0.000000 2.478094 9.193751 3.632529 5.033671 2.635649 3.698214 2.467163 1.421378 4.980730 3.318752 5.151147 0.000000 3.708723 7.601796 2.561603 7.178097 3.679265 3.679820 1.412342 2.491785 3.179901 5.078951 5.050154 2.879201 0.000000 7.451937 4.244912 2.524778 8.116396 4.494725 3.343825 3.502096 4.579568 1.531326 5.807871 3.539567 5.803547 4.012328 0.000000 6.128980 10.333420 4.593793 1.477468 2.555518 3.509892 4.583147 3.444120 5.908063 1.552281 4.022807 3.902956 5.783282 6.850341 0.000000 1.416080 9.406576 4.181176 6.386491 3.845762 4.655009 2.795338 2.431559 5.298650 4.707170 6.155266 1.408768 2.457159 6.098723 5.235575 0.000000 2.402719 8.681814 3.780095 7.338297 4.259013 4.658836 2.419677 2.837232 4.571858 5.437579 6.124228 2.475779 1.407606 5.347721 6.043300 1.424228 0.000000 8.846926 3.685021 3.780973 9.146647 5.719388 4.447233 4.866166 5.942421 2.555275 6.943237 4.232542 7.202078 5.324513 1.419460 7.928503 7.496076 6.683903 0.000000 7.031315 3.764673 2.964143 8.189149 4.503850 3.659738 3.554148 4.457985 2.570619 5.745238 4.082746 5.513016 3.972237 1.413123 7.002522 5.766136 5.109635 2.433901 0.000000 9.726019 2.384032 4.949534 10.117512 6.719423 5.520207 5.940025 6.954199 3.857320 7.861849 5.232158 8.156670 6.330382 2.461537 8.979413 8.424469 7.616196 1.406733 2.820797 0.000000 8.100964 2.499407 4.358064 9.256394 5.715644 4.906770 4.920125 5.732011 3.873549 6.820859 5.113296 6.704483 5.241467 2.462819 8.170019 6.922744 6.274794 2.822373 1.413695 2.453945 0.000000 9.395768 1.404171 5.183475 10.169768 6.719613 5.713817 5.963686 6.866698 4.374719 7.809852 5.614455 7.942699 6.296640 2.843950 9.089652 8.176097 7.440745 2.442578 2.445381 1.417489 1.416966 0.000000 10.598564 1.464800 7.228167 11.690751 8.409756 7.638108 7.781552 8.502892 6.653598 9.329031 7.594194 9.377034 8.009250 5.147451 10.758984 9.551524 8.920364 4.893331 4.302466 3.724836 2.889701 2.452084 0.000000 6.451085 6.218470 2.081995 7.937478 4.351295 3.401277 2.650599 4.014655 1.106786 5.824563 4.072423 5.092630 2.776532 2.174394 6.505244 5.128157 4.167047 3.059282 3.092619 4.321675 4.352416 4.846936 7.086364 0.000000 7.498567 6.211162 2.107117 7.279883 4.079244 2.787055 3.346081 4.343512 1.106497 5.346893 2.814403 5.668931 4.077402 2.165605 5.942337 6.100879 5.445993 2.669457 3.427348 4.061118 4.604213 4.854217 7.237408 1.768546 0.000000 5.315626 9.328363 4.403919 2.713808 2.152552 3.417430 4.157514 2.833029 5.811832 1.110424 4.212383 3.087368 5.292308 6.383684 2.175897 4.475116 5.408517 7.594832 6.093515 8.417794 7.083693 8.192978 9.487324 6.453093 6.189252 0.000000 6.751880 8.719712 4.143709 2.671192 2.174505 2.805464 4.474671 3.506956 5.344062 1.105574 2.960565 4.325898 5.829460 5.838985 2.159835 5.692745 6.330496 6.832397 5.782118 7.649992 6.722372 7.602733 9.055214 6.196096 5.464915 1.771618 0.000000 8.050636 5.829164 2.837826 6.024594 3.380948 2.171943 4.114921 4.379468 2.948304 4.092252 1.106418 5.768724 5.337395 2.951542 5.034735 6.671269 6.501516 3.445850 3.464032 4.282949 4.299170 4.654929 6.619871 4.051697 2.777193 4.909533 3.677302 0.000000 7.864595 7.480405 3.440234 4.375278 2.775438 2.145025 4.431057 4.143900 4.123694 2.861156 1.102094 5.410079 5.822915 4.528412 3.578740 6.574663 6.756976 5.192404 4.890503 6.064272 5.807363 6.339511 8.125094 5.138679 3.908483 3.806201 2.244384 1.786591 0.000000 8.033853 7.367649 2.924077 5.413762 3.316771 2.177195 4.162713 4.354497 3.151186 3.945935 1.108376 5.728925 5.411161 3.880925 4.340388 6.665548 6.543288 4.365910 4.724637 5.495130 5.789617 6.121331 8.265818 4.070777 2.545205 4.987127 3.718119 1.784362 1.780308 0.000000 2.746857 9.958942 4.489410 4.451118 2.977268 4.263620 3.470576 2.195532 5.903612 3.133617 5.604752 1.098238 3.977390 6.695631 3.568870 2.185805 3.471371 8.081312 6.355539 9.005184 7.486315 8.745169 10.071610 6.107995 6.520425 2.628593 4.165991 6.292568 5.656614 6.218478 0.000000 4.573527 7.211582 2.912300 8.124229 4.526476 4.238152 2.198639 3.492693 2.996457 5.990155 5.444001 3.974482 1.095429 3.721465 6.698815 3.448261 2.171237 4.886060 3.822244 5.870450 5.019690 5.927524 7.709902 2.283289 3.902325 6.281911 6.654268 5.584202 6.341090 5.700408 5.072608 0.000000 5.331062 10.744226 4.640198 2.188686 2.757422 3.835318 4.341005 3.169133 5.996389 2.181741 4.641484 3.330117 5.357806 7.072105 1.116861 4.549598 5.431122 8.234022 7.222186 9.348049 8.467183 9.454305 11.158670 6.418179 6.112356 2.543820 3.079540 5.661608 4.410613 4.894931 2.966262 6.315276 0.000000 6.798444 10.227791 4.439488 2.103855 2.802696 3.336140 4.692911 3.821850 5.590482 2.174558 3.565499 4.535051 5.939233 6.615838 1.106244 5.790391 6.396690 7.566035 6.982098 8.683758 8.179437 8.960748 10.794785 6.213780 5.427725 3.083486 2.491922 4.646575 3.163542 3.629191 4.407579 6.738518 1.782695 0.000000 2.573695 9.144004 4.721697 8.363841 5.352164 5.701989 3.425481 3.930091 5.320290 6.519609 7.144185 3.446924 2.185278 6.022016 7.085979 2.168946 1.093720 7.290385 5.758077 8.163684 6.825115 7.960345 9.337777 4.746767 6.208876 6.446992 7.419316 7.469709 7.818507 7.525262 4.348221 2.519772 6.414211 7.438891 0.000000 9.362816 4.548077 4.102820 9.339990 6.090321 4.738351 5.279038 6.376704 2.754318 7.295060 4.361843 7.680081 5.754302 2.183136 8.106766 7.990922 7.154308 1.097613 3.431659 2.164621 3.919933 3.432830 5.853369 3.163449 2.448562 8.059863 7.182491 3.687535 5.350837 4.213490 8.563503 5.270529 8.407335 7.605955 7.757103 0.000000 6.019800 4.662098 2.644119 7.588892 3.860706 3.323195 2.855191 3.620691 2.777559 5.106535 4.096076 4.545718 3.268637 2.173280 6.405311 4.788126 4.250450 3.429244 1.095616 3.916377 2.171061 3.435066 4.956151 3.219668 3.771272 5.317782 5.284410 3.714441 4.813632 4.852155 5.373791 3.354672 6.539199 6.531922 4.951040 4.340948 0.000000 7.728702 12.185861 6.663675 1.024594 4.647684 5.509034 6.691781 5.523057 7.911829 3.407921 5.700023 5.763534 7.852219 8.842967 2.119204 7.059408 8.001114 9.825456 9.023475 10.852065 10.128578 10.993440 12.597703 8.530456 7.810233 3.707407 3.578482 6.699344 5.009736 5.871378 5.181083 8.776230 2.609099 2.400353 9.000367 9.927381 8.458749 0.000000 6.852030 11.633580 6.424963 1.025576 4.169177 5.294048 6.260057 4.920645 7.795705 2.756948 5.722269 4.950943 7.375669 8.559544 2.111379 6.284585 7.374244 9.663269 8.474786 10.573421 9.492811 10.497897 11.861623 8.426610 7.918332 2.550172 3.024059 6.606632 5.030736 6.191218 4.190270 8.381709 2.555699 2.993215 8.366846 9.950649 7.780020 1.696899 0.000000 10.793782 2.561796 5.914893 10.975033 7.691819 6.440015 6.961784 7.986961 4.742463 8.793868 5.991522 9.215680 7.342186 3.460588 9.863999 9.486754 8.648042 2.188391 3.914837 1.094239 3.436229 2.166791 4.023274 5.161892 4.771558 9.394761 8.519313 5.013991 6.790744 6.137450 10.062259 6.825246 10.270953 9.496983 9.168207 2.513958 5.010360 11.674630 11.474667 0.000000 8.043637 2.791353 4.994059 9.507300 6.058491 5.463078 5.339124 5.995901 4.740237 7.062878 5.784925 6.802501 5.588709 3.445194 8.498153 6.980927 6.432579 3.916335 2.170675 3.453014 1.094109 2.192762 2.587479 5.180588 5.552922 7.160089 6.974720 5.021790 6.360312 6.576575 7.511625 5.463259 8.783133 8.638615 6.935399 5.013908 2.485651 10.432058 9.630965 4.347592 0.000000 0.988944 11.094269 6.016315 6.629872 5.130021 6.226453 4.687320 3.938110 7.231616 5.505222 7.681089 2.530702 4.436782 7.998778 5.814592 1.987848 3.244094 9.410518 7.549346 10.286998 8.607655 9.929588 11.081512 7.107957 7.992442 4.955715 6.531485 8.278073 7.893994 8.235231 2.376898 5.385784 5.006433 6.597262 3.546058 9.932770 6.507776 7.234079 6.262657 11.364277 8.510485 0.000000 10.074275 2.133800 7.184828 11.851701 8.425690 7.742106 7.559187 8.330134 6.644313 9.426283 7.905404 9.085824 7.606131 5.200485 10.861867 9.109758 8.417591 5.126357 4.228217 4.096538 2.876689 2.776812 1.107487 6.934629 7.354612 9.516127 9.275778 7.011562 8.497258 8.594804 9.817559 7.263567 11.159090 10.959810 8.729089 6.128454 4.750753 12.774910 11.974145 4.524812 2.382455 10.606097 0.000000 11.675229 2.048585 8.282833 12.680068 9.467787 8.670029 8.870416 9.595404 7.650141 10.351910 8.538311 10.473501 9.087272 6.127523 11.782161 10.643703 9.999360 5.716636 5.369018 4.432379 3.962343 3.328907 1.099839 8.073828 8.173131 10.512857 10.027617 7.526092 9.040845 9.177180 11.157200 8.752262 12.213948 11.797978 10.388724 6.596606 6.052701 13.583181 12.854566 4.490107 3.681255 12.158561 1.804766 0.000000 10.313876 2.133768 7.029407 11.019485 7.931289 7.259232 7.573331 8.123694 6.652040 8.714033 7.190567 8.979516 7.940593 5.196306 10.184878 9.276265 8.801240 5.119661 4.224920 4.091594 2.874151 2.775131 1.107560 7.210372 7.244456 8.812303 8.375793 6.235953 7.595069 7.961496 9.580163 7.791744 10.643601 10.279539 9.306663 6.118717 4.744938 11.947907 11.143700 4.516972 2.379703 10.709056 1.809302 1.804869 0.000000 C19H22N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:11,23,18,19,17,20,21,13,10,15,12,9,6,14,16,22,5,8,7,4,3,1,2/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OONNC3C3C3C3CCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5s7;s3;s5;s6;s8;s7;s9;s4s10;s1s12;s13s16;s14;s14;s18;s19;s2s20s21;s2;s9;s9;s10;s10;s11;s11;s11;s12;s13;s15;s15;s17;s18;s19;s4;s4;s20;s21;s1;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3606313 0.1290615 0.1094248 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= 16653 NPrTT= 84804 LenC2= 14017 LenP2D= 43742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.26D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 263 263 263 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -995.466671409422 -995.570032928734 -0.103361519312 -995.795717802790 -0.225684874056 -995.801603700429 -0.005885897639 -995.846026230455 -0.044422530026 -995.848953932564 -0.002927702109 -995.849175743409 -0.000221810846 -995.849222789719 -0.000047046309 -995.849306080675 -0.000083290956 -995.849313934036 -0.000007853362 -995.849311287318 0.000002646719 -995.849314978368 -0.000003691051 -995.849315052466 -0.000000074098 -995.849315053380 -0.000000000914 -995.849315053521 -0.000000000141 -995.849315053549 -0.000000000028 -995.849315053563 -0.000000000014 -995.849315054 17 9.908598174512e+02 -5.961378110964e+03 2.153465668072e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652456 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= 720000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 4.78D+02 1.00D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.33D+02 2.12D+00. 135 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 5.36D-01 6.41D-02. 135 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 3.23D-04 2.14D-03. 88 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 4.07D-08 1.25D-05. 8 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 3.09D-12 1.31D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.78D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 639 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.703 -22.511 232.383 -15.936 11.016 182.122 466.915 -70.599 443.719 -59.065 34.977 353.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6943.100S 2017-11-22T19:53:07.000+01:00 -18.79352 -18.77635 -14.03558 -13.96607 -9.96578 -9.95214 -9.95054 -9.94689 -9.92895 -9.92288 -9.91395 -9.91251 -9.91051 -9.90864 -9.90730 -9.90577 -9.90094 -9.89626 -9.89586 -9.89433 -9.89077 -9.88916 -9.88675 -0.96885 -0.95157 -0.89554 -0.79104 -0.78263 -0.76027 -0.73340 -0.70053 -0.68272 -0.68000 -0.66506 -0.66312 -0.63575 -0.61878 -0.59716 -0.55837 -0.55102 -0.54562 -0.52841 -0.51424 -0.49201 -0.48182 -0.47487 -0.45850 -0.44109 -0.43285 -0.42608 -0.41773 -0.41373 -0.40640 -0.40247 -0.39292 -0.38821 -0.38255 -0.37876 -0.37410 -0.36767 -0.36450 -0.35744 -0.35087 -0.34282 -0.33703 -0.33504 -0.33165 -0.32396 -0.32057 -0.31477 -0.30670 -0.30030 -0.29552 -0.28061 -0.27842 -0.27363 -0.24845 -0.23184 -0.23007 -0.19313 -0.17370 -0.16859 -0.16112 -0.04220 -0.03585 -0.02934 0.00581 0.03301 0.04240 0.04286 0.06674 0.07472 0.08605 0.09069 0.09285 0.09535 0.09948 0.10717 0.11591 0.12236 0.12742 0.13297 0.13854 0.14047 0.14495 0.14660 0.15102 0.15402 0.15646 0.16377 0.16699 0.17361 0.17409 0.17762 0.18548 0.18925 0.19231 0.19740 0.20124 0.20470 0.20751 0.21268 0.21724 0.22456 0.22970 0.23820 0.25100 0.25671 0.26536 0.27475 0.27632 0.28498 0.28895 0.29477 0.29587 0.29877 0.30375 0.30944 0.31131 0.31665 0.32427 0.33101 0.33980 0.34280 0.34961 0.35271 0.35531 0.35823 0.36832 0.37537 0.37941 0.38232 0.39098 0.39348 0.39843 0.40260 0.40410 0.40945 0.41620 0.42141 0.42708 0.42979 0.43234 0.44077 0.44601 0.45011 0.45414 0.46269 0.47800 0.48305 0.48936 0.49223 0.50829 0.51254 0.52501 0.52705 0.53590 0.54047 0.55739 0.56780 0.57773 0.58199 0.59816 0.61369 0.61762 0.63310 0.63847 0.64892 0.66188 0.67174 0.68108 0.70150 0.71382 0.71746 0.72825 0.73712 0.75468 0.76438 0.78434 0.78914 0.80926 0.82088 0.83067 0.85934 0.88106 0.88570 0.89670 0.91907 0.92652 0.94515 0.94846 0.95822 0.96488 0.97616 0.98110 0.98850 1.00563 1.01321 1.02548 1.03847 1.04513 1.04773 1.05803 1.07067 1.07804 1.08581 1.09639 1.11227 1.11733 1.12703 1.14694 1.14844 1.15981 1.18661 1.19861 1.21261 1.22467 1.23677 1.25592 1.29369 1.30511 1.33401 1.35051 1.38083 1.40642 1.44359 1.46696 1.50304 1.58963 1.74825 1.78861 22.28837 22.33375 22.50302 22.51094 22.53474 22.57562 22.58081 22.59002 22.60444 22.61018 22.64776 22.66590 22.67325 22.69466 22.71384 22.72432 22.77994 22.78624 22.83220 31.47017 31.56774 41.53695 41.55781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O 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 H H H H H H -0.447025 -0.266597 -0.235033 -0.571095 0.198842 0.174373 0.234034 0.200221 -0.573633 -0.537446 -0.803985 -0.609628 -0.329515 0.483582 -0.398606 0.281196 -0.377092 -0.408176 -0.380986 -0.350383 -0.356217 0.318595 -0.538285 0.235427 0.232829 0.197853 0.224390 0.253124 0.245762 0.230820 0.222900 0.234200 0.201449 0.216196 0.244899 0.230085 0.261209 0.274932 0.258794 0.250445 0.242525 0.346274 0.222059 0.245095 0.221592 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 O O N N C C C C C C C C C C C C C C C C C C C -0.100751 -0.266597 -0.235033 -0.037369 0.198842 0.174373 0.234034 0.200221 -0.105377 -0.115203 -0.074279 -0.386727 -0.095315 0.483582 0.019038 0.281196 -0.132193 -0.178090 -0.119777 -0.099938 -0.113693 0.318595 0.150461 0.00000 1.49991644e-01 -5.46634367e-01 3.18108068e-01 2.84703284e+02 -2.25108066e+01 2.32382895e+02 -1.59364468e+01 1.10159060e+01 1.82121822e+02 -7.6275 -2.2628 -0.0008 -0.0006 -0.0005 4.7542 14.5469 15.7142 24.1691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4640 15.5945 24.1347 28.0934 72.1030 80.0070 82.5799 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