Gaussian 09 GINC-KIMIK2069 CBGUSER 000236250 EM64L-G09RevD.01 16-Dec-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 290.2081999999998 0 1 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,8,9,11,12,10,13,5,6,7,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,19.3,22.1/rA:44OOO1NCCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4s5;s4;s4;s5;s1s8;s1s9;s6;s10;s10;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s14;s15;s2;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26491.inp" -scrdir="/scratch/" chk=000236250.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 000236250 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 16 16 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 4 5 5 5 5 6 6 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 11 12 6 36 7 7 8 9 6 7 10 24 13 25 11 26 27 12 28 29 14 15 30 31 32 33 16 17 18 34 19 35 21 37 22 38 20 39 20 40 41 23 42 23 43 44 1.444 1.4405 1.4324 0.9987 1.2311 1.3908 1.4896 1.4823 1.566 1.5284 1.5078 1.1216 1.5127 1.1143 1.5363 1.117 1.113 1.5399 1.1168 1.1091 1.4033 1.4034 1.105 1.104 1.1037 1.1051 1.4022 1.4014 1.3974 1.0891 1.397 1.0909 1.3974 1.0895 1.3974 1.0927 1.3984 1.0893 1.3986 1.0895 1.0884 1.3989 1.0884 1.3985 1.0884 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 7 7 8 6 6 6 7 7 10 2 2 2 5 5 13 3 3 4 4 4 4 11 11 26 4 4 4 12 12 28 5 5 14 1 1 1 8 8 30 1 1 1 9 9 32 6 6 16 10 10 18 10 10 19 13 13 21 13 13 22 14 14 20 15 15 20 18 18 19 16 16 23 17 17 23 21 21 22 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 36 8 9 9 7 10 24 10 24 24 5 13 25 13 25 25 4 5 5 11 26 27 26 27 27 12 28 29 28 29 29 14 15 15 8 30 31 30 31 31 9 32 33 32 33 33 16 17 17 18 34 34 19 35 35 21 37 37 22 38 38 20 39 39 20 40 40 19 41 41 23 42 42 23 43 43 22 44 44 113.1501 109.5814 119.3058 125.6458 113.1996 109.2522 110.0801 106.7005 111.5875 108.1319 110.9411 108.7068 106.0274 108.672 111.1571 109.9981 112.1217 119.0219 121.5376 119.4057 109.8478 109.7937 108.2874 110.8649 110.6117 107.3687 109.6656 107.971 111.8344 109.8328 110.9851 106.449 119.7978 120.4754 119.7193 110.6731 102.1318 109.0827 112.2478 112.1583 110.0697 110.3838 109.2151 102.277 112.1992 112.1761 110.1234 119.7289 120.3083 119.9615 119.9838 120.2563 119.747 120.0012 120.1341 119.8645 119.8433 120.2607 119.8951 119.9647 119.2937 120.7306 120.2386 119.787 119.9739 120.2354 119.7702 119.9944 119.8192 120.0955 120.0851 120.1884 119.8174 119.9939 120.0965 119.8542 120.0488 119.9442 120.0133 120.0419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 36 36 36 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 7 7 7 10 10 10 24 24 24 6 6 10 10 24 24 6 6 7 7 24 24 2 2 5 5 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 15 15 5 5 14 14 6 6 17 17 6 6 16 16 10 10 34 34 10 10 35 35 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 16 16 42 42 17 17 43 43 1 1 1 1 1 1 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 11 11 11 12 12 12 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 8 30 31 9 32 33 5 13 25 3 5 3 5 11 26 27 11 26 27 12 28 29 12 28 29 2 13 25 2 13 25 2 13 25 3 4 3 4 3 4 14 15 14 15 14 15 16 17 16 17 16 17 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 18 34 18 34 19 35 19 35 21 37 21 37 22 38 22 38 20 39 20 39 20 40 20 40 23 42 23 42 23 43 23 43 19 41 19 41 18 41 18 41 22 44 22 44 21 44 21 44 -58.3592 -178.0306 65.4963 58.8392 -64.9648 178.374 73.6822 -166.7311 -46.024 7.8842 -174.2283 171.3085 -10.804 111.8681 -10.296 -127.2372 -53.5227 -175.6868 67.372 -110.2628 130.088 13.3024 54.0338 -65.6154 177.5991 -51.5043 -167.839 67.3724 -174.366 69.2994 -55.4892 65.1716 -51.1631 -175.9517 -8.3929 173.7745 113.5651 -64.2675 -124.1571 58.0103 -101.0144 77.9895 137.5063 -43.4898 16.8577 -164.1384 156.0857 -23.495 -85.9455 94.4737 37.6391 -141.9416 53.8205 167.2141 -68.2501 175.3456 -71.2608 53.275 -65.6633 47.7304 172.2662 -55.0338 67.0284 -168.3883 63.4688 -174.4689 -49.8856 -179.0963 -57.034 67.5493 179.4947 0.8032 0.4832 -178.2083 -179.5653 0.5825 -0.5606 179.5872 -179.9979 0.3523 -0.4157 179.9345 179.8145 1.009 0.2347 -178.5708 -0.065 -179.8171 178.6331 -1.1189 0.2201 -179.8379 -179.9272 0.0147 0.2693 -179.9418 179.9205 -0.2906 0.0936 -179.6351 178.8816 -0.847 -0.2772 179.9068 179.4744 -0.3416 0.1994 -179.9845 -179.7424 0.0737 0.0584 179.7873 -179.7301 -0.0012 -0.2405 -179.9693 179.4877 -0.2411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 264 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 14429 LenP2D= 45802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.89D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00345 0.00545 0.00584 0.00725 0.00810 0.00935 0.01481 0.01521 0.01583 0.01750 0.02058 0.02071 0.02084 0.02088 0.02098 0.02103 0.02106 0.02107 0.02108 0.02111 0.02114 0.02115 0.02117 0.02117 0.02119 0.02127 0.02393 0.03206 0.03723 0.04199 0.04779 0.04847 0.04980 0.05316 0.05431 0.05579 0.05705 0.06083 0.06183 0.06310 0.06553 0.07995 0.08772 0.08914 0.08976 0.09098 0.10868 0.11621 0.11685 0.13221 0.15867 0.15926 0.15991 0.15997 0.15999 0.16000 0.16000 0.16000 0.16005 0.16014 0.16166 0.16500 0.16707 0.17164 0.18567 0.20746 0.21972 0.21998 0.22004 0.22013 0.22643 0.23086 0.23497 0.23662 0.24909 0.24944 0.25402 0.26880 0.27399 0.27710 0.28424 0.30486 0.31359 0.31595 0.31891 0.31953 0.32194 0.32278 0.32294 0.32702 0.33073 0.33125 0.33209 0.33252 0.33350 0.34408 0.34656 0.34781 0.34877 0.34895 0.34907 0.34956 0.34999 0.35003 0.35027 0.35378 0.37894 0.38272 0.40742 0.41577 0.41681 0.41707 0.41736 0.43315 0.45266 0.45358 0.45548 0.45795 0.45856 0.45949 0.46076 0.46384 0.48009 0.49609 0.76669 RFO step: Lambda=-9.30264416D-08. 1 2 3 0.00166187 0.00000103 0.00000000 0.00000078 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D111 D112 D113 D114 D115 D116 D117 D118 2.78835 2.77830 2.76016 1.88991 2.42709 2.61045 2.80463 2.79602 2.99516 2.92371 2.89163 2.09181 2.87821 2.09776 2.90886 2.08284 2.09392 2.91799 2.09421 2.07739 2.67810 2.68320 2.08228 2.09968 2.10157 2.08315 2.67571 2.67838 2.66957 2.07330 2.66879 2.07362 2.67104 2.07223 2.66965 2.06827 2.67216 2.07065 2.67352 2.07109 2.07057 2.67203 2.07102 2.67424 2.07163 2.07138 1.92020 1.83343 2.09192 2.21286 1.97821 1.90819 1.94308 1.85382 1.93536 1.90700 1.91440 1.92122 1.88385 1.92786 1.94021 1.86870 1.92251 2.10188 2.11121 2.06994 1.91514 1.88375 1.89856 1.94805 1.91371 1.90380 1.91277 1.89947 1.93668 1.90805 1.92700 1.87922 2.10976 2.09977 2.07297 1.93856 1.84026 1.91614 1.93675 1.91863 1.91206 1.94174 1.91792 1.84236 1.91678 1.93181 1.91196 2.10906 2.09409 2.07996 2.10745 2.08589 2.08959 2.10442 2.08701 2.09175 2.10354 2.08935 2.09029 2.10053 2.07115 2.11079 2.09669 2.09047 2.09600 2.09864 2.09095 2.09359 2.08619 2.09846 2.09854 2.09649 2.09083 2.09585 2.09903 2.09118 2.09291 2.08674 2.09787 2.09851 -1.03018 -3.12949 1.09548 1.02973 -1.09691 3.12611 1.14123 -3.02152 -0.91875 -0.01824 3.10467 -3.13689 -0.01398 2.21123 0.08494 -1.97845 -0.95038 -3.07667 1.14313 -2.21645 1.98098 -0.08379 0.94682 -1.13893 3.07948 -0.85126 -2.93773 1.24489 -2.99561 1.20110 -0.89946 1.20445 -0.88203 -2.98259 -0.23863 2.92175 1.91031 -1.21249 -2.26068 0.89970 -1.75612 1.34494 2.39838 -0.78375 0.29056 -2.89156 2.60828 -0.54615 -1.56630 1.56246 0.50215 -2.65227 0.97708 3.01820 -1.14712 3.06445 -1.17762 0.94025 -1.10717 0.93395 3.05182 -0.97685 1.15046 -3.01945 1.10363 -3.05225 -0.93897 -3.11528 -0.98797 1.12531 3.10724 -0.01041 0.00556 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0.00001 -0.00002 -0.00006 0.00007 0.00021 -0.00002 -0.00018 0.00005 0.00001 0.00005 -0.00011 -0.00001 0.00002 0.00000 0.00005 -0.00008 0.00009 -0.00013 0.00007 -0.00006 0.00009 -0.00004 0.00002 -0.00006 0.00003 0.00001 -0.00004 0.00004 0.00002 0.00006 -0.00007 -0.00002 -0.00001 0.00002 -0.00006 0.00007 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00003 -0.00003 -0.00002 -0.00006 0.00008 0.00005 0.00004 0.00097 0.00094 0.00116 -0.00062 -0.00018 0.00038 0.00082 0.00098 0.00107 0.00102 0.00010 0.00020 0.00015 -0.00103 -0.00117 -0.00124 -0.00008 -0.00023 -0.00029 -0.00102 -0.00112 -0.00115 -0.00089 -0.00099 -0.00102 -0.00115 -0.00126 -0.00129 0.00047 0.00002 0.00054 0.00009 0.00065 0.00020 0.00019 0.00012 0.00044 0.00037 0.00038 0.00031 0.00172 0.00141 0.00159 0.00128 0.00154 0.00124 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0.00027 0.00023 0.00023 0.00019 0.00213 0.00180 0.00180 0.00148 0.00192 0.00160 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00005 -0.00004 -0.00004 -0.00016 -0.00014 -0.00013 -0.00005 -0.00003 -0.00002 -0.00006 -0.00004 -0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00011 -0.00003 0.00006 -0.00017 -0.00016 0.00015 0.00016 0.00017 0.00015 -0.00015 -0.00016 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00008 -0.00007 -0.00006 0.00000 -0.00008 -0.00002 0.00006 0.00003 0.00008 0.00005 -0.00001 0.00006 0.00000 0.00007 0.00001 -0.00006 0.00000 -0.00007 -0.00003 0.00005 -0.00009 -0.00001 0.00003 -0.00005 0.00006 -0.00002 2.78831 2.77823 2.76033 1.88984 2.42700 2.61043 2.80458 2.79593 2.99491 2.92379 2.89138 2.09186 2.87802 2.09774 2.90892 2.08283 2.09392 2.91810 2.09424 2.07743 2.67811 2.68320 2.08229 2.09970 2.10159 2.08315 2.67571 2.67834 2.66953 2.07328 2.66876 2.07361 2.67100 2.07221 2.66964 2.06826 2.67211 2.07064 2.67348 2.07108 2.07055 2.67200 2.07100 2.67418 2.07161 2.07136 1.92012 1.83367 2.09208 2.21276 1.97813 1.90782 1.94354 1.85369 1.93527 1.90701 1.91453 1.92082 1.88403 1.92784 1.94028 1.86866 1.92271 2.10203 2.11125 2.06976 1.91516 1.88386 1.89859 1.94775 1.91372 1.90393 1.91275 1.89956 1.93671 1.90807 1.92680 1.87930 2.10966 2.09992 2.07291 1.93860 1.84021 1.91615 1.93681 1.91856 1.91207 1.94174 1.91797 1.84229 1.91671 1.93189 1.91196 2.10898 2.09418 2.07995 2.10750 2.08585 2.08960 2.10443 2.08701 2.09175 2.10353 2.08939 2.09026 2.10054 2.07114 2.11080 2.09668 2.09051 2.09598 2.09866 2.09093 2.09360 2.08619 2.09843 2.09856 2.09651 2.09082 2.09584 2.09904 2.09113 2.09295 2.08673 2.09783 2.09856 -1.03014 -3.12951 1.09546 1.02977 -1.09682 3.12621 1.14292 -3.01986 -0.91675 -0.01857 3.10445 -3.13667 -0.01365 2.21168 0.08566 -1.97796 -0.95041 -3.07642 1.14314 -2.21687 1.98050 -0.08444 0.94691 -1.13891 3.07934 -0.85256 -2.93906 1.24330 -2.99684 1.19985 -0.90098 1.20289 -0.88361 -2.98443 -0.23832 2.92195 1.91088 -1.21204 -2.26001 0.90026 -1.75608 1.34493 2.39865 -0.78352 0.29079 -2.89138 2.61041 -0.54434 -1.56449 1.56395 0.50408 -2.65067 0.97709 3.01820 -1.14711 3.06442 -1.17765 0.94023 -1.10721 0.93391 3.05178 -0.97701 1.15031 -3.01958 1.10358 -3.05228 -0.93899 -3.11534 -0.98802 1.12528 3.10722 -0.01045 0.00559 -3.11208 -3.10728 0.03749 -0.00542 3.13936 3.11743 -0.02486 -0.01112 3.12978 -3.11855 0.06315 0.01011 -3.09138 -0.00177 -3.13651 3.11585 -0.01890 0.00144 -3.14128 3.13984 -0.00288 0.00293 3.13815 -3.13796 -0.00274 -0.00092 -3.13083 3.09964 -0.03027 -0.00230 -3.14137 3.13242 -0.00665 0.00246 3.14153 -3.13800 0.00107 0.00634 3.13582 -3.12886 0.00062 -0.00734 -3.13682 3.12255 -0.00692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000014 0.006215 0.001662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.967249e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 4 5 5 5 5 6 6 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 11 12 6 36 7 7 8 9 6 7 10 24 13 25 11 26 27 12 28 29 14 15 30 31 32 33 16 17 18 34 19 35 21 37 22 38 20 39 20 40 41 23 42 23 43 44 1.4755 1.4702 1.4606 1.0001 1.2844 1.3814 1.4841 1.4796 1.585 1.5472 1.5302 1.1069 1.5231 1.1101 1.5393 1.1022 1.1081 1.5441 1.1082 1.0993 1.4172 1.4199 1.1019 1.1111 1.1121 1.1024 1.4159 1.4173 1.4127 1.0971 1.4123 1.0973 1.4135 1.0966 1.4127 1.0945 1.414 1.0957 1.4148 1.096 1.0957 1.414 1.0959 1.4151 1.0963 1.0961 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 7 7 8 6 6 6 7 7 10 2 2 2 5 5 13 3 3 4 4 4 4 11 11 26 4 4 4 12 12 28 5 5 14 1 1 1 8 8 30 1 1 1 9 9 32 6 6 16 10 10 18 10 10 19 13 13 21 13 13 22 14 14 20 15 15 20 18 18 19 16 16 23 17 17 23 21 21 22 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 36 8 9 9 7 10 24 10 24 24 5 13 25 13 25 25 4 5 5 11 26 27 26 27 27 12 28 29 28 29 29 14 15 15 8 30 31 30 31 31 9 32 33 32 33 33 16 17 17 18 34 34 19 35 35 21 37 37 22 38 38 20 39 39 20 40 40 19 41 41 23 42 42 23 43 43 22 44 44 110.0194 105.0479 119.858 126.7877 113.3429 109.3312 111.3306 106.216 110.8881 109.2629 109.6872 110.0775 107.9364 110.4585 111.1658 107.0688 110.1516 120.4289 120.9633 118.5989 109.7293 107.9307 108.7798 111.6148 109.6474 109.0794 109.5936 108.8317 110.9634 109.3231 110.409 107.6716 120.8802 120.3077 118.7723 111.0713 105.4389 109.7866 110.9679 109.9296 109.5529 111.2534 109.8886 105.5593 109.8236 110.6846 109.547 120.8405 119.9826 119.173 120.7482 119.5128 119.7248 120.5742 119.5771 119.8485 120.5239 119.711 119.7651 120.3518 118.668 120.9395 120.1316 119.7754 120.0919 120.2433 119.8026 119.9541 119.5297 120.2328 120.2373 120.12 119.7955 120.0834 120.2657 119.816 119.9149 119.5616 120.1988 120.2359 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 36 36 36 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 7 7 7 10 10 10 24 24 24 6 6 10 10 24 24 6 6 7 7 24 24 2 2 5 5 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 15 15 5 5 14 14 6 6 17 17 6 6 16 16 10 10 34 34 10 10 35 35 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 16 16 42 42 17 17 43 1 1 1 1 1 1 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 11 11 11 12 12 12 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 8 30 31 9 32 33 5 13 25 3 5 3 5 11 26 27 11 26 27 12 28 29 12 28 29 2 13 25 2 13 25 2 13 25 3 4 3 4 3 4 14 15 14 15 14 15 16 17 16 17 16 17 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 18 34 18 34 19 35 19 35 21 37 21 37 22 38 22 38 20 39 20 39 20 40 20 40 23 42 23 42 23 43 23 43 19 41 19 41 18 41 18 41 22 44 22 44 21 44 21 -59.0248 -179.3066 62.7663 58.9995 -62.8483 179.113 65.3877 -173.1203 -52.6404 -1.0453 177.8842 -179.7304 -0.8008 126.6942 4.8669 -113.3567 -54.4528 -176.2801 65.4963 -126.9935 113.5018 -4.8009 54.2486 -65.2561 176.4412 -48.7734 -168.3195 71.3271 -171.6357 68.8182 -51.5353 69.0097 -50.5364 -170.8899 -13.6725 167.4039 109.4529 -69.4707 -129.5273 51.5491 -100.6185 77.0593 137.4169 -44.9053 16.6479 -165.6743 149.4434 -31.2918 -89.7422 89.5226 28.7712 -151.964 55.9827 172.93 -65.7249 175.5801 -67.4726 53.8725 -63.436 53.5113 174.8564 -55.9692 65.9163 -173.0015 63.2333 -174.8812 -53.7989 -178.4923 -56.6068 64.4755 178.0315 -0.5967 0.3187 -178.3095 -178.0347 2.142 -0.3085 179.8683 178.6254 -1.4157 -0.6453 179.3136 -178.6897 3.6094 0.5874 -177.1136 -0.1013 -179.7081 178.524 -1.0828 0.0813 -179.9835 179.9041 -0.1608 0.1713 179.8027 -179.7875 -0.1561 -0.0565 -179.3852 177.5917 -1.737 -0.1309 -179.9904 179.4747 -0.3849 0.1406 180.0002 -179.7944 0.0652 0.365 179.6669 -179.2653 0.0365 -0.4222 -179.7238 178.9058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2081999999998 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,8,9,11,12,10,13,5,6,7,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,19.3,22.1/rA:44OOO1NCCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4s5;s4;s4;s5;s1s8;s1s9;s6;s10;s10;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s14;s15;s2;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.195423 0.000000 4.694351 2.641585 0.000000 2.839962 4.089772 2.260856 0.000000 4.976519 2.437818 2.412477 2.521446 0.000000 6.283054 1.432390 2.728812 3.828200 1.566003 0.000000 4.048530 2.807709 1.231136 1.390815 1.528378 2.523226 0.000000 2.451900 4.978896 2.731115 1.489554 3.891040 4.992990 2.486203 0.000000 2.447800 4.954343 3.647866 1.482252 3.017167 4.541085 2.556220 2.481004 0.000000 5.596228 3.759967 3.417590 3.099901 1.507779 2.519347 2.510988 4.513020 3.260199 0.000000 1.443995 5.553509 3.773934 2.476498 4.722907 5.818465 3.480124 1.536330 2.887549 5.537608 0.000000 1.440508 5.521851 4.457466 2.470781 4.049088 5.439261 3.523813 2.887771 1.539929 4.603484 2.407430 0.000000 7.282458 2.352939 4.224685 5.027449 2.539772 1.512657 3.859359 6.314194 5.420544 3.081900 7.014850 6.238750 0.000000 6.108929 4.683605 4.726929 4.047049 2.519070 3.442927 3.703233 5.509653 3.700988 1.403334 6.346907 4.908967 3.431675 0.000000 6.140308 4.473105 3.551529 3.472154 2.527664 3.238486 2.954171 4.636392 3.894992 1.403354 5.925783 5.383118 4.002108 2.427218 0.000000 8.212175 3.636086 5.142640 5.822558 3.324891 2.521511 4.725104 7.177480 6.106350 3.221945 8.026261 7.107369 1.402219 3.277056 3.913125 0.000000 7.574021 2.672860 4.995762 5.709551 3.410158 2.528189 4.631487 6.941446 5.977329 4.195442 7.373916 6.492072 1.401429 4.338170 5.280990 2.427559 0.000000 7.036534 5.960244 5.815905 5.046790 3.804275 4.631944 4.841729 6.427083 4.603535 2.425336 7.358564 5.885308 4.534552 1.397429 2.797453 4.007602 5.504800 0.000000 7.062401 5.796885 4.911043 4.598955 3.809716 4.482796 4.297070 5.697372 4.759246 2.425216 6.998462 6.283904 4.979546 2.797636 1.397025 4.541995 6.273030 2.420060 0.000000 7.469728 6.434551 5.894746 5.279511 4.310734 5.061000 5.083765 6.509822 5.067064 2.803004 7.649307 6.506567 5.206679 2.424171 2.423938 4.587079 6.372460 1.398408 1.398588 0.000000 9.273275 4.739632 6.486502 7.052099 4.556847 3.806406 6.018564 8.446212 7.169394 4.393262 9.199665 8.072611 2.422656 4.083572 5.140342 1.397434 2.797537 4.608364 5.564867 5.330844 0.000000 8.716873 4.050043 6.371637 6.961174 4.621133 3.811599 5.946937 8.248608 7.062660 5.150367 8.639543 7.540537 2.423436 4.976528 6.244106 2.799690 1.397410 5.956372 7.047566 6.925971 2.421962 0.000000 9.502113 4.906601 7.012209 7.551694 5.091919 4.311319 6.539145 8.923187 7.596851 5.232585 9.474800 8.267972 2.798674 4.867349 6.185974 2.424009 2.422512 5.562562 6.744341 6.471214 1.398920 1.398507 0.000000 4.684769 2.698618 3.138540 2.791230 1.121593 2.172514 2.158902 4.168023 2.863375 2.177202 4.657338 3.567305 2.677515 2.632484 3.444404 3.605651 3.115708 4.021745 4.592465 4.824629 4.613496 4.245065 4.879334 0.000000 6.844479 2.077318 2.730623 4.171866 2.210751 1.114254 2.832534 5.211653 5.067046 2.737978 6.249358 6.126440 2.190689 3.838303 2.950636 2.731653 3.385695 4.810683 4.139828 4.938338 4.093989 4.555607 4.839325 3.105576 0.000000 3.420337 4.714604 2.268423 2.143231 4.087942 4.886019 2.561739 1.117036 3.439119 4.835189 2.197848 3.884555 6.322134 6.005357 4.811242 7.223484 6.984007 6.953129 5.954491 6.933191 8.548095 8.348248 9.047243 4.536285 4.947811 0.000000 2.773782 5.908678 3.522004 2.120813 4.554358 5.744061 3.238342 1.112962 2.781087 4.857591 2.191542 3.338200 7.051949 5.794744 4.748473 7.769338 7.792511 6.507587 5.597795 6.421787 9.046575 9.068101 9.633048 4.910284 5.848009 1.796859 0.000000 2.742039 5.897901 4.312337 2.113224 3.810144 5.351570 3.302692 2.761789 1.116772 3.677473 3.307350 2.187578 6.240402 4.032510 4.009523 6.760953 6.917797 4.630223 4.608875 4.891692 7.825854 7.964029 8.373439 3.817026 5.730190 3.778401 2.595055 0.000000 3.411776 4.724198 3.938499 2.156428 2.564486 4.107148 2.718680 3.450991 1.109143 2.600733 3.897738 2.196574 4.731087 2.735946 3.515573 5.302381 5.280871 3.703813 4.309182 4.389250 6.263173 6.247919 6.685766 2.246768 4.725992 4.284655 3.790465 1.782936 0.000000 1.994227 6.514022 4.592463 3.443517 5.775935 6.832456 4.457118 2.206124 3.839189 6.539626 1.105043 3.287980 8.075843 7.371057 6.803882 9.084193 8.441247 8.318113 7.820169 8.521562 10.279968 9.719483 10.567943 5.757676 7.189975 2.642761 2.490801 4.046880 4.899648 0.000000 2.084770 5.007284 3.636913 2.826791 4.616949 5.513278 3.465333 2.204204 3.344017 5.681522 1.103987 2.705436 6.658960 6.502284 6.224989 7.799961 6.849770 7.651314 7.416750 8.057861 8.930618 8.117529 9.072673 4.437971 6.042694 2.526602 3.120606 4.030486 4.177555 1.810302 0.000000 2.083207 4.961029 4.365956 2.812462 3.875404 5.079774 3.501211 3.332589 2.207687 4.714314 2.702161 1.103707 5.780643 5.017156 5.673378 6.788791 5.827926 6.158420 6.701285 6.914010 7.690965 6.862422 7.724984 3.194201 5.898619 4.137595 4.045553 3.121070 2.550891 3.655207 2.530539 0.000000 1.993332 6.466820 5.514243 3.438794 4.854941 6.292537 4.513956 3.845340 2.208482 5.205157 3.290466 1.105124 6.939659 5.248337 6.013240 7.712099 7.138710 6.075434 6.744081 6.773079 8.568222 8.060278 8.728013 4.277109 7.011932 4.897701 4.091294 2.494437 2.617803 3.986738 3.656830 1.810732 0.000000 6.078712 4.649480 5.096576 4.348984 2.726339 3.584508 4.024038 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4.174891 2.181349 5.686211 5.651771 4.343400 3.437107 1.097314 4.473094 5.620356 3.920358 2.177424 3.443869 5.804882 6.728223 6.810781 3.804462 2.701171 4.180797 4.214243 4.162864 4.134316 6.406525 6.031415 5.998771 6.350645 4.344995 0.000000 6.093930 1.000098 1.922112 3.678723 2.660576 1.972839 2.451669 4.393359 4.816590 4.000460 5.214286 5.569897 3.256459 5.152003 4.473460 4.424869 3.761228 6.395547 5.861205 6.699620 5.658569 5.154252 5.964775 3.134109 2.289157 3.915792 5.248331 5.625770 4.742720 6.032559 4.761724 5.159617 6.549685 5.272165 4.027485 0.000000 8.558670 4.058197 5.078563 5.864403 3.485104 2.763302 4.757899 7.139113 6.225457 3.089715 8.281006 7.532492 2.178628 3.333415 3.384915 1.096579 3.438004 3.828786 3.872527 4.079500 2.176990 3.918026 3.441723 4.019344 2.487400 7.116498 7.493422 6.588829 5.518611 9.239348 8.232861 7.456893 8.070068 3.707939 3.811226 4.602387 0.000000 7.305591 2.419187 4.826559 5.374204 3.461892 2.728184 4.446573 6.574505 5.703951 4.579029 7.006893 6.222462 2.166820 4.874186 5.720911 3.428220 1.094481 6.172605 6.860659 7.059916 3.918577 2.187135 3.449188 2.993719 3.723546 6.560804 7.445118 6.652844 5.039660 8.033774 6.415329 5.520488 6.842863 4.348796 5.914557 3.367725 4.332730 0.000000 7.700634 6.901146 6.878581 6.003042 4.738668 5.556258 5.847600 7.308223 5.325466 3.448844 8.176337 6.516993 5.237440 2.175706 3.918756 4.702829 5.969060 1.095742 3.439138 2.180344 4.989138 6.197696 5.747527 4.746752 5.734449 7.903526 7.262408 5.151468 4.473226 9.115054 8.507917 6.877895 6.440447 2.500886 5.016068 7.296623 4.487161 6.661609 0.000000 7.684644 6.576674 5.371099 5.373416 4.733945 5.310386 5.004300 6.122079 5.604927 3.449969 7.533376 7.133290 5.899841 3.916472 2.175823 5.465859 7.224909 3.438325 1.095976 2.179705 6.490676 8.028327 7.711505 5.586024 4.711257 6.292847 5.749246 5.171043 5.438163 8.179232 8.084347 7.702712 7.538992 5.013364 2.503121 6.452180 4.557897 7.770310 4.346974 0.000000 8.356039 7.614276 6.961662 6.410340 5.472441 6.198002 6.211122 7.438805 6.078263 3.942767 8.608510 7.498212 6.264980 3.443429 3.444614 5.573972 7.376079 2.181817 2.182514 1.095696 6.154137 7.824287 7.277732 5.945945 5.927149 7.886616 7.113311 5.601464 5.576909 9.381307 9.137114 8.068347 7.580601 4.346916 4.348960 7.766671 4.867999 8.079469 2.515144 2.513767 0.000000 10.352308 5.788693 7.365531 7.909178 5.442310 4.731818 6.906678 9.297869 7.982446 5.058772 10.269458 9.131505 3.446661 4.660313 5.610570 2.176787 3.920697 4.882198 5.796168 5.460473 1.095935 3.439837 2.180352 5.563978 4.788591 9.379977 9.699407 8.386429 7.068816 11.298886 10.130373 8.939244 9.484809 4.599859 6.226281 6.572447 2.502425 5.014316 5.007178 6.518031 5.980740 0.000000 9.337740 4.797563 7.205982 7.554681 5.430808 4.722229 6.702180 8.875727 7.577804 6.085796 9.272875 8.076223 3.446348 5.856784 7.269976 3.917645 2.176612 6.870619 8.109348 7.938712 3.438782 1.096259 2.179862 4.871150 5.547941 8.973757 9.666225 8.432422 6.693656 10.337791 8.717856 7.391483 8.452616 5.118500 7.706752 5.789877 5.014180 2.520699 7.012456 9.068783 8.794821 4.347199 0.000000 10.687369 6.075319 8.214540 8.602304 6.194599 5.461156 7.678574 10.024701 8.550354 6.276727 10.690775 9.363360 3.938281 5.772906 7.229578 3.444176 3.445924 6.332749 7.684476 7.282322 2.181750 2.183201 1.096129 5.898863 5.945883 10.153732 10.623564 9.177766 7.561347 11.771375 10.337430 8.914536 9.650531 5.231935 7.831283 7.037079 4.347534 4.357731 6.288840 8.562451 7.912411 2.514681 2.513844 0.000000 0.3755407 0.1742503 0.1461270 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= 262 262 263 264 265 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 14379 LenP2D= 45460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.55D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 262 263 264 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1015.33702852386 -1015.34961067998 -0.012582156116 -1015.57852797263 -0.228917292657 -1015.56566500635 0.012862966279 -1015.69064149548 -0.124976489130 -1015.70122647395 -0.010584978463 -1015.70194821260 -0.000721738654 -1015.70207164688 -0.000123434274 -1015.70207838406 -0.000006737183 -1015.70199245378 0.000085930277 -1015.70199837636 -0.000005922580 -1015.70199639942 0.000001976941 -1015.70199889690 -0.000002497480 -1015.70199892354 -0.000000026642 -1015.70199892459 -0.000000001043 -1015.70199892478 -0.000000000197 -1015.70199892481 -0.000000000024 -1015.70199892 17 1.011526527539e+03 -6.258676998586e+03 2.286052658588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. 3.31283233e-01 1.02154624e+00 -7.81493625e-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 8 8 8 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 0.017225481 0.002495737 -0.010716396 0.005836707 -0.025694925 0.009721385 0.004356815 -0.022554205 0.065197721 -0.000352727 -0.005637716 -0.007661396 -0.001239965 -0.003520086 -0.008439468 0.003477499 -0.003115500 0.004186504 0.006442791 0.019723847 -0.046166554 -0.000106907 0.003676135 0.012922699 -0.005386193 0.008020411 -0.002232799 0.004604748 -0.007276958 -0.006019597 0.008814072 0.001507190 0.003655778 0.001261270 0.006066066 -0.008776765 0.005614141 0.007642869 0.008080820 -0.001059898 -0.000601125 -0.003489455 0.002371383 -0.001141336 0.006240484 0.000118508 0.004564757 0.002251454 0.007910302 -0.008831991 -0.001380342 -0.004994608 0.002293795 -0.009826043 0.001763438 0.006759337 0.008306184 -0.002755542 0.010427563 -0.001978167 -0.006798527 0.007778157 -0.000240322 -0.001474817 -0.007180484 -0.004505972 -0.009670172 -0.000669954 -0.005233528 -0.002464798 0.005175140 0.006955878 -0.001134090 0.004557612 -0.006288794 -0.003046435 0.002404540 -0.009451326 -0.000669271 -0.003517638 -0.002513121 -0.000844841 -0.005685457 -0.000561546 0.004472774 -0.001522064 0.004195334 -0.003032560 -0.001777488 0.007252288 -0.003304142 -0.003277126 0.004906231 -0.006993941 -0.002548577 0.000002325 -0.007875528 0.000482348 -0.000540353 -0.000283401 -0.004061690 -0.002799583 0.002184501 -0.001407425 0.003140710 -0.001845072 0.005038476 -0.005637907 0.000826715 0.003094549 0.002645593 0.000445755 0.000116581 0.001462780 -0.002006547 0.001280609 -0.003867545 0.000688876 0.003264652 0.002964351 -0.001163572 0.004805213 -0.000929354 -0.003578157 0.003847808 -0.000031616 -0.001317853 -0.004477853 -0.002343932 -0.005016211 -0.000523797 -0.002456641 0.065197721 0.009232605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1015.71625561737 -1015.71626762956 -0.000012012196 -1015.71626749075 0.000000138813 -1015.71626771300 -0.000000222253 -1015.71626771971 -0.000000006712 -1015.71626772549 -0.000000005779 -1015.71626772583 -0.000000000338 -1015.71626772581 0.000000000020 -1015.71626772586 -0.000000000050 -1015.71626773 9 1.010625100274e+03 -6.210046673815e+03 2.262178844816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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 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 -18.775639 -18.746362 -18.740343 -14.050534 -10.013310 -9.959537 -9.956002 -9.954321 -9.952659 -9.942395 -9.929629 -9.927721 -9.915229 -9.915157 -9.914545 -9.913978 -9.912702 -9.906554 -9.900414 -9.900118 -9.899482 -9.898620 -9.894302 -0.962647 -0.948014 -0.914103 -0.866867 -0.790373 -0.769766 -0.734022 -0.720792 -0.684919 -0.683013 -0.675625 -0.666455 -0.646419 -0.612197 -0.587994 -0.565900 -0.556869 -0.541006 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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 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 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 O 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 1.13243 0.85934 0.95094 0.90111 1.06043 1.32465 1.01438 0.29994 0.46761 0.22971 1.13233 0.85946 0.94109 0.92845 1.15799 1.05370 1.23253 0.37229 0.35961 0.43098 1.13248 0.85924 0.96263 0.88232 1.30543 1.05585 1.02534 0.46379 0.40160 0.24170 1.15921 0.83103 0.82042 0.71047 0.95702 1.14994 0.96709 0.06679 0.39502 0.08717 1.17430 0.81384 0.71915 0.68564 0.84376 0.88158 0.91218 0.09838 0.08727 0.19399 1.17445 0.81389 0.73571 0.66877 0.87161 0.77067 0.89956 0.06994 0.08179 0.18992 1.17457 0.81396 0.78558 0.28645 0.89073 0.73631 0.83962 0.06816 0.17065 0.01249 1.17428 0.81420 0.73364 0.62426 0.77803 0.93645 0.93627 0.05445 0.17002 0.14665 1.17429 0.81419 0.73429 0.63547 0.95713 0.92298 0.76911 0.14900 0.15470 0.05559 1.17440 0.81392 0.75271 0.40458 0.79908 0.88422 0.89834 0.15193 -0.17309 -0.20102 1.17441 0.81417 0.74585 0.60694 0.95511 0.91033 0.72146 0.18301 0.14823 0.04566 1.17441 0.81416 0.74466 0.60875 0.74277 0.93585 0.90923 0.06228 0.15861 0.15184 1.17439 0.81390 0.75592 0.40522 0.87652 0.90107 0.81129 -0.11301 -0.15842 0.06966 1.17439 0.81401 0.75237 0.55470 0.78842 0.92742 0.89767 0.20738 0.12519 0.18553 1.17437 0.81400 0.74966 0.57042 0.79408 0.91463 0.90868 0.22887 0.02284 0.21890 1.17439 0.81401 0.75237 0.55512 0.88945 0.90301 0.82064 0.07576 0.20157 0.23673 1.17438 0.81401 0.75156 0.56217 0.90371 0.90842 0.80015 0.14184 0.18040 0.16266 1.17442 0.81413 0.75512 0.53024 0.78515 0.91142 0.90753 0.23032 -0.01019 0.13396 1.17442 0.81412 0.75479 0.53482 0.78000 0.92392 0.90024 0.20011 0.07226 0.07716 1.17442 0.81416 0.75470 0.54290 0.78318 0.93347 0.88559 0.20777 0.13165 0.01851 1.17441 0.81414 0.75475 0.52104 0.89719 0.89863 0.80881 0.11171 0.10067 0.15155 1.17442 0.81414 0.75424 0.52510 0.88708 0.90271 0.81376 0.01492 0.13300 0.21065 1.17442 0.81417 0.75479 0.53606 0.90338 0.88447 0.81385 0.14777 0.01967 0.19571 0.51157 0.22805 0.51536 0.24399 0.50318 0.22907 0.51100 0.25817 0.51010 0.24921 0.51428 0.23878 0.51462 0.25887 0.51193 0.28421 0.51171 0.29306 0.51454 0.25872 0.51568 0.23868 0.51415 0.22812 0.46734 0.15495 0.51586 0.24144 0.51195 0.21460 0.51585 0.25502 0.51571 0.25599 0.51557 0.25380 0.51643 0.25918 0.51636 0.26192 0.51623 0.25856 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 O O O 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 -0.240545 -0.468428 -0.330380 -0.144167 -0.410102 -0.276316 0.221489 -0.368237 -0.366742 0.494922 -0.305187 -0.302556 0.463464 -0.427082 -0.396438 -0.423047 -0.399298 -0.232100 -0.231855 -0.246352 -0.232905 -0.230010 -0.244306 0.260374 0.240652 0.267749 0.230837 0.240689 0.246939 0.226509 0.203865 0.195227 0.226742 0.245642 0.257727 0.377713 0.242703 0.273452 0.229130 0.228293 0.230625 0.224387 0.221720 0.225204 0.00000 3.87540263e-01 1.09426453e+00 -1.06216654e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9850 2.7813 -2.6998 3.9994 -136.0077 -131.3382 -136.6762 -5.5743 9.6923 7.0766 -1.3336 3.3358 -2.0022 -5.5743 9.6923 7.0766 -66.9327 54.0669 -16.4713 -6.2176 8.2249 26.5117 -13.2544 21.4137 -12.4991 -15.3636 -6700.7170 -2455.1593 -1168.4318 -48.2296 501.2976 -89.8010 137.4800 12.0307 81.3722 -1526.3735 -1375.0151 -619.2205 38.9920 96.8110 -12.3221 0 -1015.7162677 3.213E-9 2.107E-5 -0.9915298,2.4800801,-1.4885503,-4.1443393,7.2060219,5.2613084 C01 [X(C19H21N1O3)] 0.3875403 1.0942645 -1.0621665 @ -0.000019418 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0.000007210 0.000005746 -0.000007037 -0.000016167 -0.000016738 -0.000014467 0.000008048 -0.000001209 -0.000010348 -0.000005637 0.000004488 -0.000001478 -0.000001570 0.000001885 0.000005515 0.000011266 -0.000007217 -0.000004293 0.000000911 0.000003999 0.000007966 0.000000332 0.000003499 -0.000010502 -0.000004765 -0.000021663 0.000032202 -0.000000245 -0.000001476 -0.000007946 -0.000005007 0.000005686 0.000004248 0.000005686 0.000000065 0.000004460 0.000002698 -0.000003829 -0.000010831 0.000002946 -0.000010015 -0.000004330 0.000004523 -0.000002559 0.000000076 0.000001862 0.000010032 0.000013287 0.000007828 0.000009845 0.000010250 290.2081999999998 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,8,9,11,12,10,13,5,6,7,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,19.3,22.1/rA:44OOO1NCCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4s5;s4;s4;s5;s1s8;s1s9;s6;s10;s10;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s14;s15;s2;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000236250 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,8,9,11,12,10,13,5,6,7,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,19.3,22.1/rA:44OOO1NCCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4s5;s4;s4;s5;s1s8;s1s9;s6;s10;s10;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s14;s15;s2;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27326.inp" -scrdir="/scratch/" chk=000236250-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 000236250 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 16 16 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000198 0.000063 0.083323 0.023955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.013334e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1921.5264689864 272 636 272 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 44 44 44 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 0 290.2081999999998 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,8,9,11,12,10,13,5,6,7,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,19.3,22.1/rA:44OOO1NCCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4s5;s4;s4;s5;s1s8;s1s9;s6;s10;s10;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s14;s15;s2;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.483485 0.000000 4.909613 2.699723 0.000000 2.881724 4.085186 2.314083 0.000000 5.145744 2.496994 2.467386 2.519530 0.000000 6.497447 1.460615 2.777774 3.836417 1.584968 0.000000 4.191907 2.850602 1.284361 1.381390 1.547161 2.555256 0.000000 2.485928 5.031294 2.776672 1.484147 3.896286 5.023418 2.480386 0.000000 2.488322 4.991908 3.710711 1.479589 3.013080 4.551705 2.558397 2.476303 0.000000 5.677518 3.842939 3.447808 3.143736 1.530184 2.572543 2.534435 4.491540 3.261444 0.000000 1.475531 5.781609 3.953999 2.472767 4.852559 5.992421 3.585171 1.539304 2.892150 5.601382 0.000000 1.470213 5.751716 4.643770 2.471003 4.198579 5.616954 3.640821 2.888143 1.544135 4.702333 2.413300 0.000000 7.518101 2.413168 4.289916 5.036728 2.564210 1.523084 3.900897 6.351823 5.431575 3.135314 7.206809 6.435894 0.000000 6.194514 4.803416 4.789092 4.096633 2.564350 3.514668 3.748235 5.500930 3.711336 1.417189 6.420113 5.017987 3.508203 0.000000 6.185327 4.539135 3.544481 3.573606 2.559377 3.292803 2.985438 4.618248 3.937805 1.419887 5.963524 5.470414 4.054265 2.441642 0.000000 8.479108 3.688079 5.213791 5.915140 3.406727 2.556514 4.813594 7.258118 6.201244 3.349049 8.246146 7.361834 1.415926 3.439452 4.021498 0.000000 7.785659 2.776931 5.086096 5.646106 3.394415 2.546805 4.646462 6.952362 5.905646 4.198829 7.550685 6.629002 1.417338 4.344838 5.307307 2.443391 0.000000 7.092595 6.085415 5.875675 5.141771 3.865239 4.714090 4.903748 6.429246 4.654723 2.459920 7.416185 5.988627 4.617491 1.412673 2.823048 4.173349 5.524686 0.000000 7.083958 5.877841 4.912352 4.734256 3.860694 4.549748 4.346918 5.690831 4.836544 2.459781 7.023583 6.372190 5.044203 2.820505 1.412263 4.664069 6.309468 2.443994 0.000000 7.500840 6.545872 5.931347 5.413139 4.376789 5.143712 5.150110 6.515211 5.149517 2.847070 7.688700 6.605145 5.286993 2.449630 2.451272 4.735966 6.408143 1.414044 1.414764 0.000000 9.541716 4.819926 6.577175 7.133818 4.633835 3.856323 6.109482 8.527441 7.248877 4.502540 9.424855 8.320901 2.456760 4.220456 5.241628 1.413456 2.824800 4.752704 5.678882 5.464316 0.000000 8.930387 4.161972 6.475073 6.911456 4.623613 3.848116 5.977520 8.267820 6.997042 5.165413 8.821796 7.679400 2.455235 4.985852 6.282147 2.821466 1.412719 5.974718 7.092689 6.964082 2.444663 0.000000 9.747737 5.014629 7.120537 7.571874 5.137955 4.365035 6.607678 8.979000 7.604787 5.295197 9.685201 8.465056 2.842159 4.933764 6.258341 2.450109 2.452275 5.633622 6.823910 6.550936 1.413977 1.415146 0.000000 4.909502 2.775887 3.223482 2.758632 1.106939 2.171943 2.179224 4.190592 2.848765 2.169798 4.827856 3.758254 2.683527 2.656292 3.453567 3.669977 3.064023 4.062497 4.622770 4.870148 4.671885 4.211302 4.897855 0.000000 7.014757 2.121119 2.760356 4.191605 2.185701 1.110086 2.852404 5.235666 5.055036 2.713689 6.403085 6.264029 2.171871 3.821945 2.931476 2.695763 3.418145 4.799809 4.124112 4.928827 4.089828 4.596754 4.869670 3.067795 0.000000 3.448001 4.711925 2.264658 2.103509 4.061335 4.884751 2.517442 1.102193 3.405169 4.804580 2.198688 3.866955 6.327615 5.986523 4.796517 7.268242 6.972267 6.952312 5.956569 6.943474 8.597421 8.347596 9.078664 4.515979 4.968026 0.000000 2.768538 5.883682 3.463579 2.118802 4.464675 5.677641 3.150576 1.108056 2.766733 4.716159 2.178123 3.316759 6.989544 5.668924 4.593313 7.741218 7.715308 6.385514 5.451411 6.293088 9.018937 8.995999 9.587002 4.853141 5.754474 1.800290 0.000000 2.766320 5.850602 4.284574 2.115624 3.682634 5.247403 3.217047 2.764596 1.108210 3.504060 3.317146 2.178291 6.126471 3.859432 3.876886 6.713801 6.742645 4.494995 4.509197 4.790920 7.763264 7.787850 8.251738 3.697949 5.586003 3.756302 2.592959 0.000000 3.437327 4.699052 3.978067 2.135769 2.541113 4.084583 2.702789 3.429178 1.099308 2.675328 3.880290 2.185570 4.705792 2.834218 3.663029 5.405136 5.126097 3.882760 4.523018 4.618475 6.342556 6.105923 6.654758 2.150348 4.698198 4.226581 3.771604 1.782201 0.000000 2.063254 6.688432 4.686976 3.433771 5.863444 6.953987 4.507325 2.190329 3.873247 6.558945 1.101894 3.336663 8.227519 7.415199 6.776255 9.256240 8.599215 8.341365 7.777711 8.508338 10.467276 9.890047 10.756577 5.907101 7.280731 2.602809 2.487788 4.104966 4.910322 0.000000 2.126434 5.292813 3.873045 2.773941 4.786428 5.742004 3.597506 2.184031 3.306584 5.793931 1.111104 2.687999 6.908988 6.623147 6.319242 8.074927 7.085724 7.760279 7.501635 8.154688 9.213171 8.358518 9.342100 4.641493 6.266993 2.506029 3.098108 4.004301 4.105314 1.807824 0.000000 2.123853 5.259246 4.594303 2.773340 4.101608 5.337417 3.655226 3.304759 2.187658 4.903490 2.689273 1.112103 6.075636 5.231647 5.842963 7.141777 6.062862 6.367101 6.878008 7.111474 8.045244 7.103884 8.030325 3.477960 6.121024 4.086400 4.005606 3.098792 2.506162 3.671570 2.483364 0.000000 2.060625 6.641922 5.661217 3.429813 4.925444 6.394374 4.580209 3.869296 2.191359 5.214511 3.339399 1.102357 7.051229 5.254524 6.021640 7.879976 7.185570 6.075674 6.750131 6.777691 8.724063 8.101810 8.826177 4.383750 7.068084 4.900315 4.104423 2.484801 2.564616 4.113777 3.673161 1.808954 0.000000 6.193526 4.782052 5.179880 4.362921 2.766371 3.654137 4.066839 5.825230 3.807909 2.178084 6.528227 4.868746 3.374850 1.097141 3.436798 3.480701 3.863034 2.176317 3.917425 3.441417 4.036360 4.370110 4.448516 2.411986 4.231054 6.360397 6.131928 4.155641 2.761158 7.579192 6.601012 4.910888 5.017370 0.000000 6.156248 4.306935 2.889041 3.431661 2.758521 3.277593 2.710978 4.227087 4.174890 2.181348 5.686211 5.651771 4.343400 3.437107 1.097314 4.473094 5.620355 3.920358 2.177425 3.443868 5.804882 6.728223 6.810781 3.804461 2.701170 4.180797 4.214242 4.162863 4.134316 6.406524 6.031415 5.998770 6.350645 4.344995 0.000000 6.093930 1.000098 1.922112 3.678723 2.660575 1.972839 2.451669 4.393359 4.816589 4.000460 5.214286 5.569897 3.256458 5.152003 4.473460 4.424869 3.761227 6.395546 5.861205 6.699619 5.658569 5.154252 5.964775 3.134108 2.289157 3.915792 5.248331 5.625770 4.742720 6.032559 4.761724 5.159617 6.549685 5.272165 4.027484 0.000000 8.558669 4.058197 5.078563 5.864403 3.485104 2.763302 4.757899 7.139113 6.225456 3.089715 8.281006 7.532491 2.178628 3.333415 3.384915 1.096578 3.438004 3.828786 3.872527 4.079499 2.176991 3.918026 3.441723 4.019343 2.487400 7.116498 7.493422 6.588829 5.518611 9.239348 8.232861 7.456892 8.070068 3.707939 3.811226 4.602386 0.000000 7.305591 2.419187 4.826560 5.374204 3.461892 2.728184 4.446573 6.574505 5.703950 4.579029 7.006892 6.222462 2.166820 4.874186 5.720911 3.428221 1.094481 6.172605 6.860660 7.059916 3.918577 2.187136 3.449188 2.993719 3.723547 6.560804 7.445118 6.652844 5.039659 8.033773 6.415329 5.520488 6.842863 4.348796 5.914557 3.367725 4.332730 0.000000 7.700634 6.901145 6.878581 6.003042 4.738668 5.556257 5.847600 7.308223 5.325465 3.448844 8.176337 6.516993 5.237440 2.175706 3.918756 4.702829 5.969060 1.095742 3.439138 2.180344 4.989139 6.197696 5.747528 4.746751 5.734449 7.903526 7.262408 5.151467 4.473226 9.115053 8.507917 6.877894 6.440447 2.500886 5.016068 7.296622 4.487161 6.661609 0.000000 7.684644 6.576674 5.371100 5.373416 4.733946 5.310386 5.004300 6.122080 5.604927 3.449969 7.533376 7.133290 5.899841 3.916472 2.175823 5.465859 7.224910 3.438325 1.095976 2.179706 6.490677 8.028328 7.711506 5.586024 4.711257 6.292848 5.749246 5.171043 5.438164 8.179232 8.084347 7.702713 7.538992 5.013364 2.503121 6.452180 4.557897 7.770311 4.346975 0.000000 8.356039 7.614275 6.961662 6.410340 5.472441 6.198001 6.211121 7.438805 6.078263 3.942766 8.608509 7.498211 6.264979 3.443429 3.444613 5.573971 7.376079 2.181817 2.182513 1.095696 6.154138 7.824287 7.277732 5.945945 5.927149 7.886616 7.113311 5.601464 5.576909 9.381306 9.137113 8.068347 7.580601 4.346915 4.348960 7.766670 4.867999 8.079469 2.515144 2.513767 0.000000 10.352307 5.788692 7.365530 7.909178 5.442310 4.731817 6.906677 9.297869 7.982445 5.058772 10.269458 9.131505 3.446661 4.660313 5.610570 2.176786 3.920697 4.882198 5.796168 5.460472 1.095935 3.439837 2.180352 5.563977 4.788591 9.379977 9.699406 8.386428 7.068815 11.298885 10.130372 8.939243 9.484809 4.599859 6.226280 6.572446 2.502424 5.014316 5.007178 6.518031 5.980740 0.000000 9.337740 4.797563 7.205982 7.554681 5.430808 4.722229 6.702180 8.875728 7.577804 6.085797 9.272875 8.076223 3.446348 5.856784 7.269976 3.917646 2.176613 6.870619 8.109348 7.938712 3.438782 1.096259 2.179862 4.871150 5.547941 8.973757 9.666225 8.432421 6.693656 10.337791 8.717856 7.391483 8.452616 5.118500 7.706751 5.789877 5.014180 2.520698 7.012456 9.068783 8.794821 4.347198 0.000000 10.687370 6.075319 8.214540 8.602305 6.194600 5.461156 7.678574 10.024701 8.550354 6.276728 10.690775 9.363360 3.938282 5.772906 7.229578 3.444177 3.445925 6.332749 7.684476 7.282322 2.181750 2.183202 1.096129 5.898863 5.945883 10.153733 10.623564 9.177766 7.561347 11.771375 10.337430 8.914536 9.650531 5.231936 7.831283 7.037079 4.347534 4.357731 6.288840 8.562452 7.912411 2.514681 2.513845 0.000000 C19H21NO3 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 0 290.2081999999998 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,8,9,11,12,10,13,5,6,7,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,19.3,22.1/rA:44OOO1NCCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4s5;s4;s4;s5;s1s8;s1s9;s6;s10;s10;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s14;s15;s2;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3755407 0.1742503 0.1461270 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= 16290 NPrTT= 83167 LenC2= 14379 LenP2D= 45460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.55D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 261 261 263 263 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1015.36602701299 -1015.32620859625 0.039818416732 -1015.57556037050 -0.249351774248 -1015.59401303978 -0.018452669275 -1015.70929849066 -0.115285450885 -1015.71524924230 -0.005950751638 -1015.71591275611 -0.000663513811 -1015.71613291313 -0.000220157017 -1015.71614451071 -0.000011597583 -1015.71622204506 -0.000077534351 -1015.71622778470 -0.000005739640 -1015.71622568982 0.000002094883 -1015.71622848339 -0.000002793566 -1015.71622853551 -0.000000052127 -1015.71622853850 -0.000000002987 -1015.71622853881 -0.000000000307 -1015.71622853891 -0.000000000102 -1015.71622853888 0.000000000025 -1015.71622854 18 1.010625256804e+03 -6.210047135081e+03 2.262179180752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244306 IEndB= 244306 NGot= 402653184 MDV= 402499775 LenX= 402499775 LenY= 402425350 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652468 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= 790000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 3.69D+02 5.79D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 9.91D+01 1.69D+00. 132 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 3.12D-01 5.12D-02. 132 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.19D-04 6.70D-04. 89 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 2.44D-08 1.65D-05. 7 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 3.02D-12 2.01D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.82D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 627 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.720 13.098 218.074 24.526 -8.880 182.457 356.198 34.873 412.969 61.162 -19.072 382.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7774.400S 2017-12-16T11:19:01.000+01:00 -18.77565 -18.74636 -18.74033 -14.05052 -10.01331 -9.95954 -9.95601 -9.95432 -9.95265 -9.94240 -9.92963 -9.92772 -9.91522 -9.91515 -9.91455 -9.91397 -9.91269 -9.90654 -9.90041 -9.90011 -9.89947 -9.89862 -9.89429 -0.96265 -0.94802 -0.91410 -0.86687 -0.79037 -0.76977 -0.73402 -0.72079 -0.68491 -0.68301 -0.67562 -0.66645 -0.64642 -0.61220 -0.58799 -0.56590 -0.55687 -0.54100 -0.53807 -0.51384 -0.50426 -0.47627 -0.46404 -0.45173 -0.44404 -0.44169 -0.43860 -0.43573 -0.42186 -0.41628 -0.40320 -0.39950 -0.39182 -0.38792 -0.38271 -0.37994 -0.37345 -0.37075 -0.36451 -0.35849 -0.34993 -0.34027 -0.33600 -0.32905 -0.32712 -0.31473 -0.31071 -0.30512 -0.29709 -0.29338 -0.27760 -0.27295 -0.23963 -0.23612 -0.23251 -0.21832 -0.21606 -0.21534 -0.20797 -0.20356 -0.05239 -0.04890 -0.03775 -0.03254 -0.02942 0.03701 0.06527 0.07241 0.07490 0.08869 0.08901 0.09518 0.09551 0.10005 0.10356 0.11367 0.11528 0.12058 0.12431 0.12830 0.13462 0.13641 0.13826 0.14461 0.14754 0.15021 0.15735 0.16070 0.16386 0.16843 0.17189 0.18502 0.18675 0.18785 0.19074 0.19689 0.20264 0.20568 0.21450 0.21963 0.23014 0.23744 0.23871 0.24172 0.25611 0.26458 0.26789 0.27067 0.27698 0.28256 0.28664 0.29070 0.29924 0.30269 0.30976 0.31725 0.31847 0.33040 0.33138 0.33978 0.34221 0.34854 0.34942 0.35600 0.36209 0.36277 0.36464 0.37027 0.37692 0.38318 0.38708 0.39523 0.40066 0.40650 0.41203 0.41452 0.42137 0.42775 0.43517 0.43641 0.44155 0.44852 0.45267 0.45961 0.46892 0.47217 0.48684 0.49524 0.49683 0.50703 0.51312 0.52377 0.54104 0.54940 0.55989 0.58466 0.59588 0.60040 0.61132 0.62187 0.62807 0.63678 0.63719 0.64313 0.64545 0.66336 0.67365 0.68696 0.71268 0.71550 0.72442 0.73398 0.75224 0.77662 0.80016 0.81684 0.82779 0.84780 0.86105 0.86619 0.89614 0.90124 0.90648 0.91799 0.92055 0.93065 0.94737 0.95234 0.95726 0.96544 0.98257 0.98655 1.00289 1.01348 1.01724 1.02964 1.05815 1.06523 1.07736 1.08462 1.09022 1.09876 1.10735 1.12038 1.13332 1.14155 1.16378 1.18029 1.18694 1.20106 1.21521 1.22020 1.26370 1.26712 1.30084 1.33485 1.35723 1.41144 1.44233 1.46934 1.49213 1.50153 1.53624 1.68360 1.74295 1.79644 22.29580 22.35855 22.44936 22.49252 22.53027 22.53999 22.54807 22.55838 22.57022 22.58853 22.62318 22.63660 22.65118 22.67792 22.68444 22.69665 22.71128 22.77195 22.79090 31.51361 41.50443 41.56191 41.57225 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 O O O 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 -0.240541 -0.468476 -0.330441 -0.144398 -0.410272 -0.276116 0.221692 -0.368370 -0.366233 0.494732 -0.305123 -0.302732 0.463635 -0.427036 -0.396167 -0.423124 -0.399202 -0.232171 -0.231863 -0.246343 -0.233023 -0.230032 -0.244298 0.260392 0.240615 0.267764 0.230865 0.240590 0.246845 0.226493 0.203854 0.195273 0.226750 0.245608 0.257675 0.377703 0.242670 0.273398 0.229162 0.228286 0.230609 0.224431 0.221724 0.225195 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 O N C C C C C C C C C C C C C C C C C C C -0.240541 -0.090773 -0.330441 -0.144398 -0.149879 -0.035501 0.221692 0.130258 0.121202 0.494732 0.125224 0.119291 0.463635 -0.181428 -0.138493 -0.180454 -0.125805 -0.003009 -0.003577 -0.015734 -0.008592 -0.008308 -0.019103 0.00000 -4.14065307e-01 1.21162658e+00 9.14563677e-01 2.31719640e+02 1.30982633e+01 2.18074488e+02 2.45257676e+01 -8.88027776e+00 1.82456609e+02 -8.2537 -6.6151 -0.0003 0.0003 0.0005 9.9318 19.9091 28.4090 38.3316 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7627 28.3552 38.1953 52.2210 55.9500 61.8282 69.1742 95.4410 139.4545 150.1417 198.2748 209.8263 227.6242 231.9887 286.1387 294.3382 313.8269 355.1088 379.5865 402.3543 402.6758 404.0682 419.8985 449.7438 487.4008 504.8190 533.2288 572.0783 573.4847 606.5329 615.1290 617.2570 636.9897 665.0196 696.4592 704.0125 708.0499 749.6682 763.5534 786.6313 795.4612 828.6414 844.2137 848.4375 856.9901 858.4808 899.6190 916.6719 925.6171 945.4141 979.1991 980.4035 990.1060 990.2873 991.0485 996.6082 999.9042 1004.3448 1010.4652 1026.8187 1027.7813 1040.7003 1049.5172 1071.3646 1079.2120 1085.3203 1108.7699 1170.2381 1173.0803 1176.4445 1180.3201 1184.8528 1189.8292 1191.7478 1192.5945 1203.0148 1218.4501 1231.8491 1252.8743 1268.2851 1275.6380 1319.6989 1323.4354 1327.4348 1333.0280 1341.0305 1350.2331 1366.8921 1380.0587 1380.6617 1390.8153 1420.4657 1440.1811 1441.4738 1446.1740 1451.7180 1455.4350 1461.1886 1481.8513 1483.9853 1551.6855 1590.9127 1594.5589 1610.5216 1615.4658 2950.0177 2961.5677 2971.2885 2990.3954 2993.3131 3009.4223 3085.5387 3090.3446 3092.5901 3116.0764 3117.8302 3118.1960 3118.9409 3125.5837 3133.9083 3139.1848 3145.5496 3154.8002 3163.5724 3166.0195 3405.3807 5.8058 4.0236 4.8065 4.3191 4.0873 3.5542 4.9211 6.6243 4.3046 6.3212 4.8312 2.9000 4.7738 4.4415 3.3824 3.0211 4.8297 4.4647 5.6612 2.4218 2.3247 2.8106 5.4928 2.8287 4.2426 3.5973 4.4053 3.4152 3.2665 5.2261 6.2373 6.3213 2.8576 1.9593 1.7900 1.8263 1.7781 2.2849 1.8532 3.0908 4.0806 1.6865 3.5536 3.7769 1.2747 1.2802 2.4940 1.5006 1.5710 2.9092 1.4274 1.4051 4.0277 5.6923 2.5510 1.4141 1.7353 5.2167 2.3622 2.1990 2.2061 2.7483 2.1712 3.8111 1.6260 1.6244 2.2149 1.0671 1.0666 2.9486 1.2553 1.5998 1.5718 1.1400 1.1054 1.2900 1.6084 1.6498 1.4608 1.4495 1.2526 1.1641 1.2685 1.2350 1.2738 1.2276 1.3626 1.3096 3.1022 8.0654 2.3970 3.1890 2.1875 2.1965 1.0835 1.0843 1.1084 1.1190 2.2348 2.4009 6.0831 5.9894 6.2383 6.0288 6.1543 1.0682 1.0679 1.0838 1.0660 1.0674 1.0840 1.0962 1.0951 1.1001 1.0920 1.0872 1.0850 1.0880 1.0882 1.0908 1.0932 1.0957 1.0967 1.1014 1.0989 1.0644 0.0013 0.0019 0.0041 0.0069 0.0075 0.0080 0.0139 0.0356 0.0493 0.0840 0.1119 0.0752 0.1457 0.1408 0.1632 0.1542 0.2803 0.3317 0.4806 0.2310 0.2221 0.2704 0.5706 0.3371 0.5938 0.5401 0.7380 0.6585 0.6330 1.1327 1.3905 1.4190 0.6832 0.5105 0.5116 0.5333 0.5252 0.7566 0.6366 1.1268 1.5213 0.6823 1.4922 1.6019 0.5516 0.5559 1.1892 0.7429 0.7930 1.5320 0.8064 0.7957 2.3264 3.2890 1.4762 0.8275 1.0222 3.1003 1.4210 1.3660 1.3730 1.7537 1.4090 2.5774 1.1158 1.1274 1.6043 0.8610 0.8648 2.4044 1.0304 1.3232 1.3110 0.9540 0.9263 1.1000 1.4069 1.4750 1.3510 1.3737 1.2010 1.1945 1.3091 1.2822 1.3336 1.3008 1.4637 1.4417 3.4811 9.0584 2.7319 3.7911 2.6732 2.6890 1.3352 1.3464 1.3834 1.4077 2.8913 3.1152 8.6295 8.9316 9.3455 9.2133 9.4629 5.4771 5.5187 5.6373 5.6165 5.6351 5.7844 6.1488 6.1618 6.1991 6.2470 6.2267 6.2157 6.2359 6.2638 6.3121 6.3474 6.3875 6.4309 6.4943 6.4897 7.2727 0.0417 0.2930 0.4295 0.2497 0.5616 0.1120 2.6690 3.2301 1.9887 1.6281 2.9510 3.2803 1.5949 2.5169 11.7503 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