Gaussian 09 GINC-KIMIK2027 CBGUSER 000217805 EM64L-G09RevD.01 30-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 280.19349999999986 0 1 AuxInfo=1/0/N:22,14,12,13,17,18,19,20,9,10,8,7,6,16,21,15,11,4,5,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:44O1O1ONNCCCCCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s4;s4;s1s4s6;s9;s10;s12s13;s2s5s8;s5;s16;s16;s17;s18;s3s19s20;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13072.inp" -scrdir="/scratch/" chk=000217805.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217805 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 14 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 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 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 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 20 20 22 22 22 11 15 21 22 9 10 11 7 15 16 7 8 11 23 24 25 15 26 27 12 28 29 13 30 31 14 32 33 14 34 35 36 37 17 18 19 38 20 39 21 40 21 41 42 43 44 1.223 1.2127 1.3809 1.447 1.4945 1.4869 1.4034 1.4932 1.4071 1.4328 1.5524 1.5375 1.5308 1.116 1.1189 1.1081 1.5229 1.1104 1.1048 1.5369 1.1115 1.1166 1.5392 1.1086 1.1155 1.5342 1.1062 1.1083 1.535 1.107 1.1061 1.1066 1.1073 1.4075 1.413 1.3955 1.0966 1.3892 1.0886 1.3993 1.0859 1.4092 1.0884 1.0938 1.0936 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 21 9 9 10 7 7 15 7 7 7 8 8 11 5 5 5 6 6 24 6 6 6 15 15 26 4 4 4 12 12 28 4 4 4 13 13 30 1 1 4 9 9 9 14 14 32 10 10 10 14 14 34 12 12 12 13 13 36 2 2 5 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 3 3 19 3 3 3 42 42 43 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 22 22 22 22 10 11 11 15 16 16 8 11 23 11 23 23 6 24 25 24 25 25 15 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 4 6 6 14 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 5 8 8 17 18 18 19 38 38 20 39 39 21 40 40 21 41 41 19 20 20 42 43 44 43 44 44 117.5966 113.0293 117.4238 123.3431 112.2543 121.0198 126.6297 105.4706 110.6351 109.0688 112.1738 110.2581 109.1557 105.2605 110.4855 110.5114 110.888 111.516 108.189 106.549 112.4465 112.8247 109.1072 110.0865 105.8202 111.4464 107.6209 109.0344 110.9156 110.4162 107.2681 111.3854 110.997 107.3445 110.6313 110.0206 106.2801 119.9536 121.5805 118.2887 111.4041 109.5713 109.6007 110.2881 110.0056 105.8169 110.8627 110.0908 109.7141 109.7706 110.2005 106.0926 111.1345 109.9105 109.894 109.9011 109.8976 105.9739 125.4951 125.9026 108.594 120.0161 120.0691 119.9139 120.3344 120.2978 119.3646 120.0918 121.0592 118.8461 119.0083 119.3999 121.5916 119.191 121.3698 119.4383 125.8476 112.6958 121.4565 110.3932 110.3735 101.7668 111.936 110.948 110.9861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 22 22 21 21 21 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 15 15 15 16 16 16 7 7 16 16 7 7 15 15 8 8 8 11 11 11 23 23 23 7 7 7 11 11 11 23 23 23 7 7 8 8 23 23 6 6 26 26 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 5 5 18 18 5 5 17 17 16 16 38 38 16 16 39 39 17 17 40 40 18 18 41 41 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 22 22 22 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 15 15 15 15 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 19 20 42 43 44 12 28 29 12 28 29 13 30 31 13 30 31 1 6 1 6 6 24 25 6 24 25 2 8 2 8 17 18 17 18 5 24 25 5 24 25 5 24 25 15 26 27 15 26 27 15 26 27 1 4 1 4 1 4 2 5 2 5 2 5 14 32 33 14 32 33 14 32 33 14 34 35 14 34 35 14 34 35 13 36 37 13 36 37 13 36 37 12 36 37 12 36 37 12 36 37 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 3 20 3 20 3 19 3 19 1.2322 -178.8064 61.6054 -62.6726 179.4487 55.2315 -66.5851 177.3716 -98.0754 140.1079 24.0646 -56.0139 -179.7673 64.4828 95.4771 -28.2762 -144.0261 -11.6522 173.1082 -161.9911 22.7693 9.2774 -110.4882 129.8059 -174.0613 66.1732 -53.5327 179.8538 -1.1438 3.4194 -177.5782 168.1099 -11.5304 -15.7412 164.6185 -13.3472 106.1511 -133.2127 -134.8593 -15.361 105.2753 105.064 -135.4377 -14.8014 12.8657 -106.6217 133.7813 133.3743 13.8869 -105.7101 -104.7467 135.766 16.169 7.7559 -177.0859 -109.7132 65.4451 127.7805 -57.0612 171.3906 -7.6067 -66.9761 114.0267 48.738 -130.2593 -53.5088 -175.8268 68.4724 66.3794 -55.9387 -171.6394 -174.8479 62.834 -52.8667 54.9274 -66.7302 176.8727 178.888 57.2304 -59.1668 -63.9829 174.3595 57.9623 53.4879 175.3691 -68.3776 175.3919 -62.7269 53.5264 -68.2587 53.6225 169.8758 -53.9885 -175.8751 67.8749 67.8567 -54.0299 -170.2799 -175.6489 62.4645 -53.7855 -179.1472 1.5096 0.4936 -178.8496 178.9018 -1.7245 -0.7388 178.6348 0.0554 -179.8025 179.4047 -0.4532 0.428 -179.9167 -178.9595 0.6959 179.5871 -0.3712 -0.5582 179.4835 -179.8348 0.1285 0.503 -179.5336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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= 15576 NPrTT= 79134 LenC2= 12528 LenP2D= 39436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.06D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00397 0.00488 0.00530 0.00552 0.00697 0.00831 0.01030 0.01061 0.01074 0.01759 0.01921 0.01956 0.01965 0.02019 0.02031 0.02060 0.02095 0.02099 0.02121 0.02141 0.02201 0.02222 0.02592 0.03291 0.03723 0.03987 0.04199 0.04219 0.04382 0.04777 0.04860 0.04935 0.04949 0.05237 0.05514 0.05765 0.05808 0.06087 0.06174 0.06796 0.07964 0.07979 0.08026 0.08151 0.08182 0.08347 0.08523 0.09095 0.09132 0.09354 0.09930 0.10076 0.10591 0.11991 0.12388 0.13881 0.15796 0.15958 0.15989 0.16000 0.16003 0.16011 0.16057 0.16376 0.16935 0.20234 0.22033 0.22257 0.22964 0.23406 0.23951 0.24379 0.24608 0.25001 0.25110 0.25868 0.26662 0.26751 0.27375 0.28129 0.28299 0.28317 0.28736 0.29203 0.29612 0.30587 0.31831 0.31972 0.32040 0.32107 0.32322 0.32425 0.32522 0.32594 0.32765 0.32788 0.32878 0.32889 0.32933 0.32987 0.33007 0.33040 0.33175 0.33815 0.33938 0.34185 0.34369 0.34387 0.34936 0.34993 0.35451 0.39245 0.39637 0.40198 0.40875 0.41387 0.43581 0.44279 0.44915 0.45812 0.48304 0.50874 0.59432 0.78849 0.96314 RFO step: Lambda=-4.52161629D-07. 1 2 3 0.00156856 0.00000117 0.00000000 0.00000078 0.00000047 0.00000047 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 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.41022 2.38943 2.65666 2.76641 2.80501 2.79635 2.62528 2.80855 2.64843 2.70182 2.93028 2.93726 2.91078 2.08687 2.08930 2.08646 2.90082 2.09180 2.08254 2.91775 2.09890 2.08097 2.92701 2.07903 2.10014 2.92430 2.09099 2.09243 2.92431 2.09339 2.09175 2.08972 2.09756 2.68449 2.69254 2.66588 2.06252 2.65436 2.06636 2.67627 2.06784 2.67458 2.06763 2.09340 2.09357 2.07874 2.04580 1.99117 2.07805 2.21358 1.96168 2.10675 2.21127 1.80922 1.94613 1.89471 1.96996 1.90242 1.93610 1.82592 1.94751 1.92468 1.91822 1.94782 1.89952 1.82985 1.94543 1.99775 1.88562 1.92369 1.87889 1.93348 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0.00001 0.00028 -0.00016 -0.00021 -0.00002 -0.00007 0.00018 -0.00009 0.00005 -0.00023 0.00003 0.00004 0.00008 0.00008 -0.00009 -0.00018 0.00018 0.00008 0.00012 -0.00007 0.00011 -0.00008 -0.00007 0.00010 0.00002 0.00019 2.41021 2.38933 2.65655 2.76627 2.80526 2.79639 2.62506 2.80876 2.64810 2.70199 2.93008 2.93732 2.91062 2.08710 2.08939 2.08644 2.90061 2.09177 2.08255 2.91789 2.09880 2.08106 2.92697 2.07908 2.10015 2.92430 2.09092 2.09247 2.92427 2.09337 2.09168 2.08979 2.09755 2.68442 2.69244 2.66580 2.06257 2.65434 2.06632 2.67610 2.06774 2.67453 2.06755 2.09326 2.09343 2.07871 2.04599 1.99101 2.07844 2.21338 1.96159 2.10660 2.21152 1.80933 1.94581 1.89453 1.97052 1.90243 1.93592 1.82609 1.94738 1.92482 1.91839 1.94778 1.89924 1.82995 1.94534 1.99775 1.88583 1.92365 1.87874 1.93335 1.89478 1.87329 1.91510 1.95368 1.89200 1.93470 1.92738 1.89446 1.93176 1.90299 1.87089 2.11963 2.10221 2.06085 1.93559 1.90451 1.90247 1.92943 1.91737 1.87320 1.93497 1.90264 1.90353 1.91336 1.93173 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3.06251 -1.08389 0.96391 -1.15659 0.98020 3.02801 -0.94345 -3.08372 1.15543 1.15800 -0.98227 -3.02631 -3.05819 1.08472 -0.95931 -3.13712 0.01765 0.00415 -3.12426 3.13427 -0.02456 -0.00701 3.11734 0.00227 -3.13825 3.13054 -0.00998 0.00342 3.13850 -3.12132 0.01376 3.13901 -0.00593 -0.00368 3.13456 -3.14154 0.00310 0.00643 -3.13212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000030 0.007636 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.786608e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 20 20 22 22 22 11 15 21 22 9 10 11 7 15 16 7 8 11 23 24 25 15 26 27 12 28 29 13 30 31 14 32 33 14 34 35 36 37 17 18 19 38 20 39 21 40 21 41 42 43 44 1.2754 1.2644 1.4058 1.4639 1.4843 1.4798 1.3892 1.4862 1.4015 1.4297 1.5506 1.5543 1.5403 1.1043 1.1056 1.1041 1.535 1.1069 1.102 1.544 1.1107 1.1012 1.5489 1.1002 1.1113 1.5475 1.1065 1.1073 1.5475 1.1078 1.1069 1.1058 1.11 1.4206 1.4248 1.4107 1.0914 1.4046 1.0935 1.4162 1.0943 1.4153 1.0941 1.1078 1.1079 1.1 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 21 9 9 10 7 7 15 7 7 7 8 8 11 5 5 5 6 6 24 6 6 6 15 15 26 4 4 4 12 12 28 4 4 4 13 13 30 1 1 4 9 9 9 14 14 32 10 10 10 14 14 34 12 12 12 13 13 36 2 2 5 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 3 3 19 3 3 3 42 42 43 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 22 22 22 22 10 11 11 15 16 16 8 11 23 11 23 23 6 24 25 24 25 25 15 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 4 6 6 14 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 5 8 8 17 18 18 19 38 38 20 39 39 21 40 40 21 41 41 19 20 20 42 43 44 43 44 44 117.2159 114.0856 119.0636 126.8289 112.3958 120.7079 126.6963 103.6605 111.5049 108.559 112.8704 109.0006 110.9301 104.6176 111.5841 110.2761 109.9057 111.6018 108.8346 104.8428 111.4648 114.4624 108.0379 110.2192 107.6525 110.7803 108.5691 107.3179 109.7314 111.9476 108.3884 110.8512 110.412 108.5573 110.6795 109.0325 107.2027 121.4361 120.4732 118.0615 110.9019 109.1274 109.0043 110.5474 109.8454 107.3307 110.8753 109.0089 109.0609 109.621 110.6831 107.5136 110.5554 110.6067 109.2543 110.2546 109.2306 106.8529 127.0124 125.0695 107.8977 121.8236 119.6105 118.5659 120.5714 119.1791 120.2451 120.8176 120.7523 118.4231 120.3283 118.5512 121.1205 120.2867 120.9343 118.7781 124.9708 115.6005 119.4285 111.3501 111.4079 105.2034 109.4433 109.6844 109.6667 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 22 22 21 21 21 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 15 15 15 16 16 16 7 7 16 16 7 7 15 15 8 8 8 11 11 11 23 23 23 7 7 7 11 11 11 23 23 23 7 7 8 8 23 23 6 6 26 26 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 5 5 18 18 5 5 17 17 16 16 38 38 16 16 39 39 17 17 40 40 18 18 41 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 21 21 22 22 22 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 15 15 15 15 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 19 20 42 43 44 12 28 29 12 28 29 13 30 31 13 30 31 1 6 1 6 6 24 25 6 24 25 2 8 2 8 17 18 17 18 5 24 25 5 24 25 5 24 25 15 26 27 15 26 27 15 26 27 1 4 1 4 1 4 2 5 2 5 2 5 14 32 33 14 32 33 14 32 33 14 34 35 14 34 35 14 34 35 13 36 37 13 36 37 13 36 37 12 36 37 12 36 37 12 36 37 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 3 20 3 20 3 19 3 0.5816 -179.2434 60.9638 -61.5252 179.7147 56.7079 -63.8502 179.1922 -124.8788 114.563 -2.3946 -56.5113 -179.5324 63.222 125.2215 2.2004 -115.0451 0.577 -177.4647 178.7671 0.7254 15.2765 -103.5118 135.4059 -169.5292 71.6826 -49.3998 179.036 0.6242 4.19 -174.2219 175.3786 -4.5948 -10.1649 169.8617 -24.1657 95.753 -143.4052 -145.8777 -25.959 94.8828 91.6219 -148.4594 -27.6176 24.6092 -92.0326 145.4975 145.4035 28.7618 -93.7082 -90.8655 152.4928 30.0228 19.9219 -162.0167 -96.29 81.7713 141.0504 -40.8883 165.3077 -16.2418 -75.7173 102.7333 41.657 -139.8924 -54.6892 -176.7022 66.3669 65.1757 -56.8373 -173.7682 -174.4365 63.5506 -53.3804 54.3804 -66.3833 176.5014 177.2467 56.4831 -60.6323 -65.0682 174.1681 57.0528 54.3111 176.7231 -65.9268 175.4912 -62.0968 55.2533 -66.2476 56.1644 173.5145 -54.0632 -176.681 66.189 66.3375 -56.2803 -173.4104 -175.2328 62.1494 -54.9806 -179.7348 1.023 0.2389 -179.0033 179.5701 -1.4024 -0.4042 178.6234 0.1283 -179.8106 179.3625 -0.5765 0.2011 179.8333 -178.8487 0.7835 179.8454 -0.3358 -0.2173 179.6016 -179.9928 0.1718 0.3671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19349999999986 AuxInfo=1/0/N:22,14,12,13,17,18,19,20,9,10,8,7,6,16,21,15,11,4,5,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:44O1O1ONNCCCCCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s4;s4;s1s4s6;s9;s10;s12s13;s2s5s8;s5;s16;s16;s17;s18;s3s19s20;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.366584 0.000000 8.705636 6.532489 0.000000 2.275722 5.539285 10.226980 0.000000 3.931943 2.330698 5.591572 4.809907 0.000000 2.408310 3.624840 7.878223 2.519761 2.420766 0.000000 2.754331 3.574724 6.456599 3.840343 1.493217 1.552450 0.000000 3.418265 2.440481 7.918819 3.130379 2.380307 1.537508 2.459149 0.000000 2.726131 6.895001 11.303196 1.494536 6.079502 3.881270 5.001341 4.546698 0.000000 3.631161 5.762420 10.858921 1.486926 5.332249 2.991989 4.501544 3.381162 2.486623 0.000000 1.222951 4.796345 8.893886 1.403373 3.635133 1.530842 2.535476 2.546380 2.476910 2.544470 0.000000 3.605184 7.995672 12.058576 2.505044 6.958736 4.647186 5.707743 5.579138 1.536870 2.940423 3.376939 0.000000 4.334173 7.018458 11.622193 2.499819 6.293854 3.911541 5.255179 4.655493 2.945143 1.539183 3.420392 2.531391 0.000000 4.612771 8.174238 12.623023 2.932323 7.351111 4.935300 6.191468 5.743170 2.537043 2.531398 4.011626 1.534170 1.534963 0.000000 4.244449 1.212692 6.557112 4.539876 1.407109 2.452985 2.408550 1.522929 5.902715 4.872723 3.671652 6.933021 6.056663 7.177140 0.000000 5.012801 2.971220 4.159615 6.177254 1.432777 3.792057 2.547079 3.777710 7.378167 6.744739 4.925723 8.221620 7.636248 8.678786 2.537430 0.000000 6.271009 2.844907 3.714313 7.233720 2.460005 4.851292 3.823911 4.470501 8.504760 7.670369 6.082573 9.418185 8.647634 9.780081 2.995050 1.407524 0.000000 5.143591 4.351690 3.611897 6.692677 2.465389 4.428327 2.921640 4.800755 7.730809 7.412541 5.330150 8.447210 8.138400 9.051517 3.783564 1.412996 2.441583 0.000000 7.399710 4.161404 2.475496 8.539911 3.739218 6.145246 4.970923 5.856259 9.765437 9.020538 7.330313 10.647218 9.944447 11.059637 4.386047 2.431601 1.395528 2.817080 0.000000 6.462879 5.305274 2.322591 8.078646 3.735848 5.808752 4.305651 6.106504 9.090983 8.794486 6.710420 9.789268 9.495873 10.411553 4.953912 2.427910 2.811546 1.389183 2.449941 0.000000 7.469086 5.214094 1.380868 8.897153 4.217678 6.532287 5.148445 6.538467 10.013477 9.505738 7.585604 10.800776 10.310342 11.331106 5.182517 2.784987 2.408224 2.413591 1.399317 1.409243 0.000000 9.859718 6.994510 1.446974 11.245549 6.486452 8.859766 7.533544 8.703015 12.388554 11.797686 9.961470 13.208319 12.632977 13.705589 7.249366 5.077804 4.267945 4.827721 2.874589 3.660874 2.419034 0.000000 3.159344 4.180993 8.313515 2.790384 3.051894 1.116010 2.188066 2.190353 4.162761 2.763326 2.170289 4.612385 3.366227 4.599698 3.092605 4.334747 5.330716 4.947269 6.598395 6.283716 6.990072 9.280342 0.000000 2.238026 4.206691 6.495560 3.942895 2.156635 2.213752 1.118902 3.118818 4.845146 4.915551 2.541936 5.610858 5.661180 6.357979 3.097640 2.906446 4.261187 2.910663 5.276087 4.250219 5.257386 7.664137 3.023302 0.000000 3.390284 4.312835 6.335699 4.422794 2.148788 2.213595 1.108148 3.310988 5.538781 4.919777 3.183596 5.980577 5.387271 6.369389 3.214524 2.816679 4.091266 2.892345 5.087481 4.172680 5.104742 7.471357 2.339078 1.803890 0.000000 3.311607 2.829611 8.463666 2.958229 3.077575 2.213718 3.132667 1.110372 4.197224 3.444031 2.585720 5.451715 4.882829 5.756249 2.158543 4.399150 5.058340 5.374199 6.416812 6.663923 7.098402 9.233093 3.033415 3.467920 4.122469 0.000000 4.261755 2.743612 8.601990 3.415406 3.189201 2.214102 3.323993 1.104766 4.875373 3.175806 3.209251 5.796676 4.432426 5.670793 2.166905 4.525659 5.034014 5.638188 6.424910 6.903383 7.226438 9.292705 2.370510 4.119321 3.977694 1.766998 0.000000 3.615134 7.225947 12.058157 2.115343 6.735038 4.588456 5.813379 4.946775 1.111459 2.768333 3.291795 2.194748 3.378981 2.854377 6.355843 8.071339 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2.989946 4.914421 4.945367 2.581503 5.957100 5.989769 6.709153 3.041117 2.941783 4.283581 3.007799 5.314892 4.350315 5.350440 7.769122 3.037026 0.000000 3.382122 4.385987 6.345030 4.254649 2.136641 2.210011 1.104109 3.350616 5.430939 4.846299 3.117268 6.132498 5.615798 6.603592 3.230562 2.771512 4.116354 2.755057 5.092818 4.068637 5.080772 7.497433 2.361139 1.797111 0.000000 3.165423 2.902371 8.420652 3.369391 2.972285 2.213695 2.974918 1.106934 4.435697 3.836037 2.656247 5.799167 5.349122 6.132451 2.152665 4.279412 4.996401 5.240276 6.356911 6.546778 7.034639 9.182744 3.071978 3.143303 4.014875 0.000000 4.165134 2.742925 8.761620 3.462020 3.234874 2.247011 3.378964 1.102034 4.795657 3.216135 3.164354 5.866178 4.638305 5.757617 2.177194 4.577539 5.140573 5.687721 6.549375 6.982512 7.360807 9.436665 2.429138 4.038731 4.139987 1.783150 0.000000 3.481338 7.273549 12.138351 2.118239 6.683309 4.457084 5.693695 4.848329 1.110689 2.764578 3.156060 2.185302 3.366394 2.831972 6.338134 8.040265 9.115712 8.514652 10.427721 9.902230 10.789140 13.154148 4.788330 5.592398 6.243295 4.509686 4.891817 0.000000 2.253890 7.227814 11.170635 2.095008 6.100349 4.029624 4.881589 4.826203 1.101199 3.406990 2.492794 2.206258 3.939390 3.515791 6.124545 7.315313 8.544390 7.517127 9.743948 8.853190 9.889351 12.305636 4.513823 4.543357 5.317324 4.520058 5.232120 1.793860 0.000000 3.966486 5.047233 10.138635 2.129713 4.636949 2.520975 4.003797 2.917694 3.433805 1.100174 2.697744 3.951722 2.193866 3.509624 4.183860 5.995585 6.879605 6.734355 8.221163 8.094716 8.764783 11.010025 1.998921 4.660384 4.318603 3.518895 2.493306 3.755806 4.217129 0.000000 4.292548 6.029725 11.550140 2.114603 5.899864 3.694269 5.234607 3.784666 2.758561 1.111345 3.232189 3.357845 2.181031 2.824675 5.267550 7.320904 8.190484 8.081554 9.572877 9.474678 10.156367 12.412463 3.571813 5.626645 5.729329 3.907919 3.300873 2.570026 3.735770 1.780082 0.000000 4.636160 9.203848 13.300970 3.440369 8.163088 5.848982 6.899375 6.717401 2.174380 3.947636 4.481158 1.106503 3.508926 2.195674 8.124750 9.421507 10.653062 9.612169 11.878812 10.950561 12.021402 14.459035 5.914400 6.780994 7.099452 6.604858 6.809737 2.489114 2.561015 4.991392 4.166346 0.000000 3.842330 8.375602 11.943717 2.787088 7.034858 4.787354 5.680635 5.953791 2.173350 3.375935 3.585055 1.107268 2.837814 2.187258 7.210245 8.205384 9.489712 8.281699 10.650087 9.584921 10.700184 13.140748 4.705973 5.665910 5.673175 6.076620 6.149554 3.092177 2.495633 4.198166 4.051609 1.783348 0.000000 4.623741 7.274762 11.321282 2.790163 6.264613 4.058250 5.203582 5.089315 3.377349 2.178079 3.660019 2.835496 1.107775 2.184750 6.249907 7.472919 8.567009 7.818989 9.779305 9.125792 10.035868 12.367365 3.402231 5.704792 5.080434 5.627717 4.924464 4.059468 4.178880 2.499554 3.090738 3.854541 2.681024 0.000000 5.674281 7.520831 12.378042 3.440125 7.062457 4.864285 6.251767 5.432318 3.946951 2.178112 4.573395 3.510218 1.106906 2.197709 6.699392 8.365215 9.287459 8.954093 10.584280 10.287311 11.044148 13.296886 4.212431 6.828033 6.322985 5.914327 4.922010 4.173583 4.980328 2.526416 2.483625 4.360511 3.859334 1.786173 0.000000 5.840847 9.301962 13.610318 3.930621 8.420058 6.056447 7.274598 6.935584 3.510104 3.511431 5.164059 2.195927 2.191438 1.105835 8.298520 9.695045 10.828959 10.005278 12.077350 11.339379 12.316766 14.696969 5.657409 7.535481 7.275862 7.177350 6.722729 3.847374 4.368640 4.355946 3.838198 2.558697 2.510694 2.502753 2.556008 0.000000 5.457060 8.583237 13.561109 3.346799 8.065562 5.677351 7.072846 6.208550 2.831710 2.836268 4.730357 2.181643 2.181338 1.109980 7.691708 9.441378 10.481980 9.943805 11.812533 11.332438 12.206949 14.562992 5.468494 7.293862 7.339039 6.263571 5.891698 2.665313 3.856089 3.842023 2.658201 2.496510 3.097255 3.095383 2.496741 1.779506 0.000000 6.643898 2.164289 4.670615 7.342125 2.719314 4.913944 4.197334 4.240761 8.669298 7.530392 6.288596 9.767144 8.754297 9.961047 2.708093 2.172811 1.091441 3.434626 2.175429 3.915399 3.441972 4.958903 5.213698 4.726910 4.621889 4.716810 4.694586 9.026834 8.665856 6.675253 7.908435 10.732442 9.673174 8.593665 9.108955 10.823108 10.340175 0.000000 4.620007 4.967949 4.538937 6.151434 2.707563 4.069363 2.527149 4.781123 7.161693 6.932630 4.839149 7.980166 7.777350 8.653981 4.098490 2.195251 3.446248 1.093469 3.912715 2.151924 3.425237 5.842683 4.481203 2.441958 2.212590 5.190358 5.732770 7.941047 6.790488 6.435005 7.734251 8.839536 7.469775 7.243274 8.522503 9.334500 9.374773 4.350979 0.000000 8.503381 4.634421 2.795848 9.515594 4.647686 7.024397 5.958015 6.602270 10.801186 9.809809 8.344574 11.848711 10.937933 12.141903 5.078031 3.438994 2.159425 3.913687 1.094254 3.445847 2.192027 2.590238 7.295367 6.314216 6.103988 7.032781 7.141089 11.257775 10.671457 8.956623 10.285261 12.805445 11.613334 10.632931 11.328874 12.945271 12.618076 2.483558 5.006827 0.000000 7.044742 6.441385 2.568167 8.635627 4.644692 6.466308 4.931858 6.965438 9.639804 9.362348 7.320859 10.430800 10.175939 11.099111 5.939945 3.456716 3.918046 2.179494 3.430087 1.094145 2.165946 4.028022 6.793955 4.854993 4.564702 7.363964 7.865035 10.413918 9.221657 8.781479 10.155548 11.272963 9.859748 9.577363 10.864881 11.733093 11.844241 5.009406 2.487686 4.344533 0.000000 10.044124 6.824522 2.133321 11.389460 6.548696 8.942302 7.677172 8.650535 12.569062 11.860156 10.115973 13.629711 12.970538 14.087128 7.171534 5.193150 4.220127 5.116754 2.874646 4.085527 2.770631 1.107782 9.307556 7.792869 7.742546 8.951273 9.315586 13.073753 12.283956 11.079053 12.378666 14.529850 13.311166 12.600863 13.453286 14.877169 14.613999 4.745822 6.103398 2.384346 4.516130 0.000000 10.278257 6.911746 2.134103 11.379795 6.553648 8.878284 7.660371 8.706009 12.657617 11.686781 10.180956 13.576011 12.661197 13.889043 7.222608 5.199742 4.222653 5.128328 2.875659 4.096594 2.775546 1.107871 9.030489 7.991515 7.528847 9.215517 9.261222 13.230480 12.484554 10.815587 12.280397 14.544917 13.197174 12.203877 13.052006 14.595946 14.476564 4.750321 6.122818 2.380302 4.531467 1.808761 0.000000 10.935932 8.179185 2.048834 12.314594 7.553115 9.872453 8.509434 9.811092 13.488284 12.794447 11.032298 14.420527 13.765575 14.892285 8.373229 6.130575 5.369190 5.720599 3.964005 4.435956 3.328924 1.100021 10.133352 8.638472 8.354079 10.210179 10.496627 14.102369 13.181413 12.006565 13.425366 15.330705 13.979495 13.268089 14.259280 15.594938 15.520151 6.056020 6.587628 3.683900 4.500844 1.805037 1.804913 0.000000 0.8733506 0.0943093 0.0897908 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= 251 251 251 251 251 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 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= 15576 NPrTT= 79134 LenC2= 12445 LenP2D= 39044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.08D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 250 250 250 250 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -994.476229779624 -994.389394273601 0.086835506023 -994.752074764374 -0.362680490773 -994.780984083494 -0.028909319120 -994.898138734291 -0.117154650798 -994.902790073880 -0.004651339589 -994.903574233622 -0.000784159741 -994.903694800581 -0.000120566960 -994.903716872993 -0.000022072412 -994.903377910885 0.000338962108 -994.903377575054 0.000000335831 -994.903378599584 -0.000001024530 -994.903379042605 -0.000000443021 -994.903379099844 -0.000000057238 -994.903379103644 -0.000000003801 -994.903379103985 -0.000000000341 -994.903379104065 -0.000000000080 -994.903379104037 0.000000000028 -994.903379104 18 9.907423352012e+02 -5.823828679312e+03 2.086198201542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47275948e+00 -2.03304208e-01 -1.12591949e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 7 7 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 -0.019043535 0.060195030 0.030446555 -0.034687262 -0.061742945 0.025424743 -0.007838162 0.007395291 -0.001333039 0.001506285 0.002298317 -0.011596239 0.009972947 0.008065287 -0.003563645 0.001426914 0.002417807 -0.010513964 -0.008145078 0.004136829 0.004706707 0.007470060 -0.006835600 0.004725233 -0.005415033 0.001147429 0.013009985 -0.002970289 -0.008364841 0.005661648 0.023077719 -0.046168106 -0.018876270 0.001280799 0.006324080 0.000172892 0.001576546 -0.002946425 -0.005292915 0.006880351 0.002591105 -0.004766562 0.025179096 0.053622318 -0.025372533 0.016833784 -0.008110718 0.002068686 0.002781285 -0.013663023 0.001506640 0.007468620 0.003665081 -0.000921599 -0.004325851 -0.001301779 0.000421949 0.001335368 -0.001218319 0.000326343 0.000177547 0.013196485 -0.002001521 -0.004329402 0.012798495 -0.002139634 -0.003063095 0.000479103 0.006029968 0.002734750 -0.006376027 -0.005160376 -0.001220898 -0.000814971 0.001768866 -0.002211325 0.000860636 -0.002140880 -0.002528117 -0.000801019 0.000579455 0.000258843 0.000422385 -0.002573800 0.000940916 -0.008090878 -0.006388850 0.002220362 0.003545515 0.003225703 -0.000845699 0.002435087 -0.003285668 0.000453525 -0.000515047 0.001519197 -0.001598768 -0.001516054 0.000353663 -0.001949441 0.001157476 0.000916875 0.000142713 -0.001772115 0.000338794 0.000287469 -0.000052691 -0.000287060 -0.000225615 -0.001604918 0.001643097 0.000483114 0.004897568 -0.000554825 0.003302605 0.001675846 -0.000508508 -0.003769108 -0.003796163 0.000295968 -0.002228980 0.002512526 -0.000389072 -0.002612561 -0.006443741 0.006215685 -0.002440861 -0.008172436 -0.004272133 -0.006342540 -0.005531878 0.000580444 0.061742945 0.012512273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -994.918887946422 -994.919000005137 -0.000112058715 -994.918997868012 0.000002137126 -994.918918685913 0.000079182098 -994.918919181579 -0.000000495666 -994.918917690709 0.000001490869 -994.918920374222 -0.000002683512 -994.918920422752 -0.000000048531 -994.918920423529 -0.000000000777 -994.918920424438 -0.000000000909 -994.918920424497 -0.000000000060 -994.918920424501 -0.000000000004 -994.918920425 12 9.900498131522e+02 -5.780648516581e+03 2.064925487839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 -18.786703 -18.734874 -18.733694 -14.043815 -14.038838 -10.003420 -9.998988 -9.956716 -9.950128 -9.946504 -9.943580 -9.939308 -9.933945 -9.932711 -9.917343 -9.913018 -9.908366 -9.906106 -9.905221 -9.901754 -9.900084 -9.896350 -0.961683 -0.949744 -0.946639 -0.875373 -0.863321 -0.776281 -0.744105 -0.732620 -0.703071 -0.679225 -0.677098 -0.657899 -0.638122 -0.624081 -0.590143 -0.573086 -0.562752 -0.542934 -0.531354 -0.503060 -0.492881 -0.479292 -0.471323 -0.452320 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13251 0.85921 0.96990 0.86584 1.29506 1.03959 1.04462 0.45593 0.29783 0.32900 1.13251 0.85919 0.97247 0.85960 1.24963 1.08342 1.04789 0.38400 0.27914 0.38554 1.13233 0.85936 0.94520 0.90185 0.96418 1.15466 1.30993 0.16535 0.35551 0.47890 1.15921 0.83105 0.82016 0.70366 0.95620 1.03808 1.07866 0.04961 0.20194 0.28453 1.15919 0.83101 0.82220 0.72024 0.96351 0.97774 1.14025 0.12000 0.08234 0.40000 1.17427 0.81400 0.71915 0.63640 0.86827 0.86352 0.91048 0.07877 0.04681 0.14473 1.17429 0.81416 0.72886 0.68660 0.79795 0.86748 0.97592 0.05896 0.10628 0.24365 1.17424 0.81409 0.72223 0.68683 0.87316 0.88807 0.92294 0.12497 0.13476 0.20748 1.17430 0.81422 0.73131 0.64078 0.83344 0.91624 0.89084 0.08419 0.19117 0.11928 1.17431 0.81424 0.73208 0.64491 0.93096 0.83835 0.86831 0.14167 0.11706 0.12214 1.17455 0.81408 0.78652 0.26066 0.86642 0.81885 0.79289 0.04473 0.09912 0.12688 1.17429 0.81427 0.72441 0.61835 0.89641 0.88461 0.87967 0.12985 0.14004 0.11568 1.17429 0.81425 0.72439 0.61982 0.87219 0.90902 0.87683 0.08050 0.17102 0.13097 1.17430 0.81429 0.72343 0.62301 0.87872 0.88092 0.89523 0.13949 0.11822 0.15837 1.17455 0.81406 0.78864 0.25682 0.89928 0.83160 0.74724 0.07772 0.10051 0.16540 1.17434 0.81413 0.76063 0.30913 0.81498 0.93792 0.83375 -0.10303 -0.17791 0.20650 1.17435 0.81402 0.74866 0.58000 0.90250 0.95675 0.76406 0.01320 0.16542 0.23104 1.17434 0.81409 0.74836 0.54783 0.93314 0.91007 0.78662 0.04670 0.11180 0.25908 1.17432 0.81409 0.74534 0.54180 0.93035 0.90639 0.79965 0.07983 0.08320 0.28120 1.17433 0.81408 0.74670 0.56382 0.91022 0.93147 0.78855 0.05687 0.15064 0.24558 1.17446 0.81403 0.77530 0.31555 0.77455 0.94219 0.81586 -0.05711 -0.08153 0.19708 1.17435 0.81432 0.74808 0.68658 0.81635 0.85452 0.96406 0.14153 0.14777 0.19006 0.51726 0.22926 0.50581 0.20030 0.51547 0.25507 0.50574 0.23179 0.51046 0.24493 0.51299 0.27775 0.50697 0.22141 0.51928 0.25343 0.51216 0.27466 0.51287 0.28006 0.51206 0.27460 0.51206 0.28239 0.51281 0.28139 0.51478 0.25914 0.51269 0.29359 0.50537 0.19087 0.51854 0.23028 0.51547 0.24446 0.51186 0.23947 0.51166 0.26668 0.51178 0.26817 0.51323 0.24383 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 N 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 -0.289490 -0.253393 -0.267272 -0.123113 -0.216484 -0.256398 -0.454142 -0.548777 -0.395779 -0.384052 0.215297 -0.377581 -0.373291 -0.405974 0.144174 0.429564 -0.349993 -0.332005 -0.356169 -0.382259 0.329598 -0.537617 0.253481 0.293892 0.229463 0.262476 0.244611 0.209259 0.271617 0.227292 0.213181 0.207063 0.213339 0.205549 0.205802 0.226088 0.193722 0.303754 0.251184 0.240067 0.248668 0.221663 0.220045 0.242940 0.00000 1.54671614e+00 -1.43058258e-01 -1.16845865e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9314 -0.3636 -2.9699 4.9405 -88.5408 -141.3219 -135.4760 0.1847 -3.5611 -0.7078 33.2388 -19.5423 -13.6965 0.1847 -3.5611 -0.7078 -77.0015 13.2210 -25.3941 0.1771 -76.1719 -17.4308 3.4747 -11.7129 -27.5673 -12.4101 -11234.7906 -1316.7077 -570.7222 298.6396 -1.1335 -247.3709 46.5738 -63.4353 17.0935 -2505.5207 -2420.6694 -321.5102 25.4741 -16.6734 -70.6208 0 -994.9189204 5.114E-9 4.955E-5 24.7122058,-14.5292136,-10.1829923,0.137313,-2.6476196,-0.5262338 C01 [X(C17H22N2O3)] 1.5467161 -0.1430583 -1.1684586 @ -0.000081451 0.000000136 -0.000056464 0.000101968 0.000066661 -0.000052164 0.000009189 -0.000043175 -0.000001271 -0.000070137 0.000052907 0.000031573 0.000003701 -0.000199374 0.000060765 -0.000007989 0.000086657 0.000192202 0.000139933 -0.000040432 -0.000053856 -0.000112548 -0.000090661 -0.000052999 0.000062978 -0.000034638 0.000102610 -0.000017315 0.000043279 -0.000039748 0.000077447 -0.000141946 -0.000052826 0.000046349 0.000023087 -0.000025530 -0.000004365 -0.000007023 -0.000019540 -0.000073517 -0.000007944 0.000029406 -0.000034322 0.000092034 -0.000002078 -0.000123938 0.000046203 -0.000027773 -0.000030997 0.000035519 -0.000023967 0.000015107 -0.000033265 0.000009125 -0.000028425 0.000010937 -0.000012527 -0.000074329 0.000045818 0.000002542 0.000068265 -0.000094315 0.000013754 0.000009088 -0.000051340 0.000017953 -0.000001812 0.000009172 -0.000079948 -0.000024571 0.000031738 0.000025169 0.000005186 0.000026869 0.000033969 0.000027284 0.000001838 -0.000023194 0.000008165 -0.000008539 -0.000012676 -0.000011765 0.000001000 -0.000027329 0.000011723 0.000035114 0.000029421 0.000017163 -0.000023585 -0.000025566 -0.000001958 0.000005056 0.000009047 -0.000029907 -0.000006606 0.000020936 -0.000005445 0.000031666 0.000028280 0.000004780 0.000015074 -0.000000287 -0.000005789 0.000045387 0.000005008 0.000030463 0.000026632 0.000009397 0.000011454 0.000012012 -0.000013994 0.000014000 -0.000013989 -0.000017908 0.000002257 -0.000010703 0.000021838 0.000035831 0.000016036 -0.000015293 0.000018496 -0.000021504 0.000026032 -0.000000575 0.000016458 -0.000045051 0.000000227 0.000043655 0.000010368 0.000020103 0.000008095 0.000002594 280.19349999999986 AuxInfo=1/0/N:22,14,12,13,17,18,19,20,9,10,8,7,6,16,21,15,11,4,5,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:44O1O1ONNCCCCCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s4;s4;s1s4s6;s9;s10;s12s13;s2s5s8;s5;s16;s16;s17;s18;s3s19s20;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000217805 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:22,14,12,13,17,18,19,20,9,10,8,7,6,16,21,15,11,4,5,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:44O1O1ONNCCCCCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s4;s4;s1s4s6;s9;s10;s12s13;s2s5s8;s5;s16;s16;s17;s18;s3s19s20;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27593.inp" -scrdir="/scratch/" chk=000217805-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000217805 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 14 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 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 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 0 2 2 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 (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| 0.000340 0.000083 0.076779 0.026096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.641656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1730.7542847456 264 616 264 81 81 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 0 280.19349999999986 AuxInfo=1/0/N:22,14,12,13,17,18,19,20,9,10,8,7,6,16,21,15,11,4,5,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:44O1O1ONNCCCCCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s4;s4;s1s4s6;s9;s10;s12s13;s2s5s8;s5;s16;s16;s17;s18;s3s19s20;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.502818 0.000000 8.931404 6.665355 0.000000 2.324854 5.779936 10.340030 0.000000 4.036836 2.386732 5.679573 4.880673 0.000000 2.447838 3.662041 7.934613 2.513131 2.403444 0.000000 2.810857 3.623391 6.523228 3.818230 1.486222 1.550639 0.000000 3.375687 2.487082 8.005836 3.298448 2.375464 1.554332 2.441078 0.000000 2.783402 7.090378 11.488905 1.484348 6.165796 3.884735 5.016394 4.612292 0.000000 3.717065 5.845369 10.878604 1.479766 5.328777 3.005975 4.499887 3.512048 2.487121 0.000000 1.275432 4.942467 9.045833 1.389238 3.706226 1.540317 2.555034 2.578663 2.477244 2.565976 0.000000 3.952262 8.268134 12.399231 2.492685 7.209302 4.861126 5.961155 5.790037 1.544009 2.952398 3.590418 0.000000 4.677343 7.209212 11.829768 2.494087 6.497660 4.182120 5.530098 4.943480 2.952945 1.548907 3.659209 2.543809 0.000000 4.958487 8.361126 12.911213 2.928353 7.572350 5.177181 6.471168 5.958762 2.546272 2.549901 4.235764 1.547472 1.547477 0.000000 4.324032 1.264430 6.647802 4.706479 1.401487 2.448413 2.400046 1.535045 6.031565 4.927314 3.763786 7.177177 6.261867 7.372458 0.000000 5.143517 3.021155 4.251102 6.233539 1.429742 3.766939 2.534412 3.770950 7.475169 6.714273 4.999005 8.479505 7.808016 8.894116 2.530440 0.000000 6.409535 2.903843 3.771695 7.356711 2.490815 4.868782 3.846424 4.512231 8.646021 7.689979 6.191153 9.696271 8.840882 10.005893 3.024508 1.420572 0.000000 5.302717 4.425177 3.689632 6.699775 2.467268 4.392896 2.894730 4.791775 7.817464 7.351947 5.394350 8.714308 8.296450 9.282529 3.790273 1.424831 2.446196 0.000000 7.550164 4.243608 2.502875 8.653778 3.777006 6.163937 4.991768 5.908142 9.912632 9.031652 7.441067 10.931442 10.127360 11.289321 4.431933 2.459005 1.410721 2.819637 0.000000 6.633221 5.396889 2.387265 8.098120 3.758529 5.791088 4.298011 6.120215 9.194560 8.740456 6.788452 10.066023 9.650323 10.648263 4.982624 2.460435 2.824022 1.404627 2.445101 0.000000 7.654734 5.332871 1.405842 8.987088 4.277877 6.558890 5.180946 6.600686 10.164935 9.505451 7.705637 11.105287 10.497842 11.587188 5.250780 2.848369 2.452246 2.445676 1.416223 1.415325 0.000000 10.065127 7.088049 1.463920 11.369569 6.555421 8.904793 7.590012 8.774507 12.572765 11.812572 10.104974 13.534894 12.822249 13.968138 7.316528 5.147913 4.300793 4.894298 2.890564 3.723771 2.449882 0.000000 3.271183 4.046356 8.222280 2.711903 2.904311 1.104325 2.171191 2.180180 4.163642 2.732993 2.192581 4.845178 3.664707 4.887634 2.943048 4.166090 5.196186 4.780567 6.463885 6.129891 6.868306 9.171406 0.000000 2.305961 4.210894 6.632329 3.964698 2.154106 2.189581 1.105609 2.989947 4.914421 4.945367 2.581502 5.957100 5.989769 6.709153 3.041117 2.941783 4.283581 3.007799 5.314893 4.350316 5.350441 7.769123 3.037027 0.000000 3.382121 4.385987 6.345031 4.254648 2.136642 2.210011 1.104109 3.350616 5.430939 4.846299 3.117267 6.132498 5.615797 6.603591 3.230561 2.771512 4.116355 2.755057 5.092818 4.068638 5.080772 7.497433 2.361139 1.797112 0.000000 3.165424 2.902371 8.420652 3.369392 2.972285 2.213695 2.974918 1.106935 4.435698 3.836038 2.656248 5.799167 5.349123 6.132451 2.152665 4.279411 4.996401 5.240276 6.356911 6.546778 7.034640 9.182744 3.071979 3.143303 4.014875 0.000000 4.165133 2.742926 8.761620 3.462020 3.234875 2.247011 3.378964 1.102033 4.795656 3.216136 3.164353 5.866177 4.638305 5.757616 2.177194 4.577539 5.140573 5.687720 6.549375 6.982513 7.360808 9.436665 2.429139 4.038730 4.139987 1.783149 0.000000 3.481338 7.273550 12.138351 2.118239 6.683310 4.457084 5.693695 4.848330 1.110689 2.764578 3.156060 2.185302 3.366394 2.831971 6.338134 8.040265 9.115713 8.514652 10.427722 9.902230 10.789140 13.154148 4.788330 5.592398 6.243295 4.509686 4.891817 0.000000 2.253891 7.227814 11.170636 2.095008 6.100350 4.029624 4.881589 4.826204 1.101199 3.406990 2.492794 2.206259 3.939390 3.515791 6.124545 7.315313 8.544390 7.517126 9.743948 8.853191 9.889351 12.305636 4.513823 4.543357 5.317324 4.520058 5.232119 1.793860 0.000000 3.966486 5.047233 10.138635 2.129712 4.636949 2.520974 4.003797 2.917693 3.433805 1.100174 2.697744 3.951722 2.193866 3.509624 4.183860 5.995585 6.879605 6.734355 8.221163 8.094716 8.764783 11.010024 1.998920 4.660383 4.318603 3.518895 2.493305 3.755807 4.217129 0.000000 4.292548 6.029726 11.550140 2.114603 5.899865 3.694268 5.234607 3.784666 2.758561 1.111345 3.232189 3.357845 2.181031 2.824675 5.267550 7.320904 8.190484 8.081554 9.572877 9.474678 10.156367 12.412463 3.571813 5.626645 5.729328 3.907919 3.300873 2.570027 3.735770 1.780082 0.000000 4.636160 9.203848 13.300970 3.440369 8.163088 5.848981 6.899375 6.717400 2.174379 3.947636 4.481158 1.106503 3.508926 2.195674 8.124750 9.421507 10.653062 9.612168 11.878812 10.950562 12.021402 14.459034 5.914400 6.780994 7.099451 6.604859 6.809736 2.489113 2.561015 4.991392 4.166346 0.000000 3.842330 8.375603 11.943717 2.787089 7.034858 4.787353 5.680635 5.953791 2.173349 3.375935 3.585055 1.107268 2.837814 2.187259 7.210244 8.205384 9.489713 8.281699 10.650087 9.584921 10.700184 13.140747 4.705973 5.665910 5.673174 6.076620 6.149554 3.092177 2.495632 4.198167 4.051609 1.783347 0.000000 4.623741 7.274763 11.321282 2.790163 6.264614 4.058250 5.203582 5.089314 3.377350 2.178079 3.660019 2.835496 1.107775 2.184750 6.249907 7.472920 8.567010 7.818989 9.779306 9.125792 10.035868 12.367365 3.402230 5.704792 5.080433 5.627718 4.924464 4.059469 4.178881 2.499555 3.090738 3.854540 2.681025 0.000000 5.674281 7.520832 12.378043 3.440125 7.062458 4.864285 6.251768 5.432318 3.946951 2.178111 4.573395 3.510217 1.106907 2.197708 6.699391 8.365216 9.287460 8.954093 10.584281 10.287312 11.044149 13.296886 4.212431 6.828034 6.322985 5.914328 4.922011 4.173583 4.980328 2.526416 2.483624 4.360510 3.859334 1.786174 0.000000 5.840847 9.301963 13.610319 3.930622 8.420059 6.056447 7.274599 6.935584 3.510105 3.511431 5.164060 2.195926 2.191438 1.105836 8.298520 9.695045 10.828960 10.005278 12.077351 11.339380 12.316767 14.696969 5.657408 7.535482 7.275862 7.177351 6.722729 3.847375 4.368640 4.355947 3.838198 2.558697 2.510694 2.502753 2.556008 0.000000 5.457060 8.583238 13.561110 3.346799 8.065563 5.677351 7.072846 6.208550 2.831710 2.836268 4.730357 2.181643 2.181339 1.109979 7.691708 9.441378 10.481980 9.943804 11.812533 11.332439 12.206950 14.562992 5.468494 7.293861 7.339039 6.263572 5.891698 2.665313 3.856089 3.842023 2.658201 2.496510 3.097255 3.095383 2.496740 1.779507 0.000000 6.643898 2.164289 4.670615 7.342125 2.719314 4.913944 4.197334 4.240761 8.669299 7.530393 6.288596 9.767145 8.754297 9.961047 2.708094 2.172810 1.091441 3.434626 2.175429 3.915399 3.441972 4.958903 5.213699 4.726911 4.621890 4.716810 4.694587 9.026835 8.665856 6.675253 7.908435 10.732442 9.673174 8.593665 9.108956 10.823109 10.340175 0.000000 4.620006 4.967949 4.538938 6.151434 2.707563 4.069364 2.527148 4.781124 7.161693 6.932631 4.839148 7.980166 7.777349 8.653980 4.098490 2.195252 3.446249 1.093470 3.912716 2.151925 3.425238 5.842684 4.481203 2.441959 2.212590 5.190358 5.732770 7.941047 6.790488 6.435005 7.734251 8.839536 7.469774 7.243274 8.522503 9.334500 9.374773 4.350980 0.000000 8.503381 4.634421 2.795847 9.515593 4.647685 7.024398 5.958015 6.602270 10.801186 9.809809 8.344573 11.848711 10.937932 12.141903 5.078032 3.438993 2.159425 3.913687 1.094254 3.445846 2.192026 2.590238 7.295367 6.314216 6.103987 7.032781 7.141090 11.257775 10.671457 8.956622 10.285261 12.805445 11.613333 10.632930 11.328874 12.945271 12.618076 2.483558 5.006827 0.000000 7.044741 6.441385 2.568168 8.635626 4.644692 6.466308 4.931858 6.965438 9.639804 9.362348 7.320859 10.430800 10.175938 11.099111 5.939944 3.456716 3.918046 2.179494 3.430088 1.094145 2.165945 4.028022 6.793955 4.854994 4.564702 7.363964 7.865035 10.413918 9.221657 8.781479 10.155548 11.272962 9.859747 9.577363 10.864881 11.733093 11.844241 5.009406 2.487687 4.344532 0.000000 10.044123 6.824521 2.133320 11.389460 6.548695 8.942302 7.677172 8.650535 12.569062 11.860156 10.115973 13.629711 12.970538 14.087127 7.171534 5.193150 4.220126 5.116755 2.874646 4.085527 2.770631 1.107781 9.307556 7.792869 7.742546 8.951272 9.315586 13.073753 12.283956 11.079052 12.378666 14.529850 13.311166 12.600863 13.453286 14.877169 14.613999 4.745822 6.103398 2.384345 4.516130 0.000000 10.278257 6.911745 2.134103 11.379795 6.553647 8.878284 7.660371 8.706009 12.657617 11.686781 10.180955 13.576011 12.661196 13.889043 7.222608 5.199742 4.222653 5.128328 2.875659 4.096593 2.775546 1.107870 9.030490 7.991515 7.528847 9.215517 9.261222 13.230480 12.484554 10.815586 12.280397 14.544917 13.197174 12.203876 13.052007 14.595947 14.476564 4.750321 6.122818 2.380302 4.531467 1.808760 0.000000 10.935931 8.179184 2.048833 12.314593 7.553114 9.872453 8.509433 9.811092 13.488284 12.794447 11.032297 14.420527 13.765575 14.892285 8.373228 6.130575 5.369190 5.720599 3.964004 4.435955 3.328923 1.100021 10.133352 8.638472 8.354079 10.210179 10.496627 14.102369 13.181413 12.006564 13.425365 15.330704 13.979494 13.268088 14.259280 15.594938 15.520151 6.056019 6.587628 3.683899 4.500843 1.805036 1.804913 0.000000 C17H22N2O3 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 0 280.19349999999986 AuxInfo=1/0/N:22,14,12,13,17,18,19,20,9,10,8,7,6,16,21,15,11,4,5,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:44O1O1ONNCCCCCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s4;s4;s1s4s6;s9;s10;s12s13;s2s5s8;s5;s16;s16;s17;s18;s3s19s20;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8733507 0.0943093 0.0897908 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= 15576 NPrTT= 79134 LenC2= 12445 LenP2D= 39044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.08D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 248 248 249 249 249 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -994.489862408045 -994.305822688913 0.184039719132 -994.755842287061 -0.450019598148 -994.787030907652 -0.031188620591 -994.906088427036 -0.119057519384 -994.917330085997 -0.011241658961 -994.918765220415 -0.001435134418 -994.919023124254 -0.000257903839 -994.919063779051 -0.000040654797 -994.918992253831 0.000071525220 -994.918991363082 0.000000890748 -994.918993205631 -0.000001842549 -994.918993455824 -0.000000250193 -994.918993564637 -0.000000108812 -994.918993571483 -0.000000006846 -994.918993571991 -0.000000000508 -994.918993572057 -0.000000000066 -994.918993572082 -0.000000000025 -994.918993572 18 9.900494066555e+02 -5.780647805567e+03 2.064925120593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135445. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 4.70D+02 1.33D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.46D+02 3.20D+00. 132 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 5.16D-01 6.01D-02. 132 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 3.22D-04 2.21D-03. 83 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 3.32D-08 1.37D-05. 7 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 2.86D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 8.80D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 620 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.711 14.052 191.128 -3.628 -0.160 132.019 463.648 44.237 412.493 -6.159 -0.159 226.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3968S 2017-11-30T03:26:54.000+01:00 -18.78670 -18.73488 -18.73371 -14.04380 -14.03887 -10.00343 -9.99899 -9.95672 -9.95014 -9.94650 -9.94358 -9.93931 -9.93394 -9.93273 -9.91734 -9.91302 -9.90837 -9.90611 -9.90523 -9.90176 -9.90009 -9.89635 -0.96168 -0.94975 -0.94664 -0.87537 -0.86334 -0.77628 -0.74411 -0.73262 -0.70307 -0.67922 -0.67710 -0.65790 -0.63812 -0.62408 -0.59014 -0.57309 -0.56275 -0.54294 -0.53136 -0.50306 -0.49289 -0.47929 -0.47132 -0.45232 -0.43643 -0.43194 -0.42113 -0.41327 -0.41107 -0.40761 -0.40078 -0.39052 -0.38903 -0.38529 -0.38301 -0.37858 -0.37124 -0.36574 -0.35833 -0.35615 -0.34414 -0.34303 -0.33440 -0.32957 -0.32244 -0.31999 -0.31042 -0.30341 -0.29923 -0.29492 -0.29172 -0.28181 -0.27547 -0.23180 -0.22349 -0.21104 -0.20773 -0.19808 -0.17194 -0.04158 -0.03403 -0.03045 0.00746 0.04854 0.05729 0.07184 0.07508 0.08007 0.08747 0.09006 0.09550 0.09806 0.10443 0.10610 0.11213 0.11478 0.11768 0.13115 0.13622 0.14540 0.14955 0.15239 0.15571 0.16257 0.16651 0.16800 0.17226 0.17566 0.18019 0.18153 0.18446 0.18957 0.19064 0.19459 0.20107 0.20335 0.21067 0.21464 0.21909 0.22499 0.23086 0.23518 0.24283 0.24755 0.26082 0.26304 0.26932 0.27289 0.28137 0.29040 0.29599 0.29887 0.30353 0.30438 0.30731 0.31618 0.31710 0.31879 0.33381 0.33519 0.34584 0.35024 0.35567 0.36415 0.37136 0.37330 0.37988 0.38362 0.38501 0.39755 0.40255 0.40888 0.41460 0.42245 0.42894 0.43412 0.43509 0.43856 0.44610 0.45238 0.45873 0.46587 0.47209 0.47562 0.48519 0.49859 0.50002 0.51068 0.51829 0.53726 0.54412 0.55851 0.56155 0.57770 0.59396 0.61491 0.62742 0.64135 0.66276 0.68100 0.68912 0.70845 0.72060 0.72831 0.74872 0.77027 0.78748 0.79263 0.80007 0.81993 0.83379 0.84998 0.85260 0.86528 0.87115 0.89204 0.91374 0.91592 0.92756 0.94117 0.94814 0.95769 0.96462 0.97711 0.98410 0.99988 1.00371 1.01553 1.02406 1.04747 1.04879 1.05196 1.05927 1.07688 1.09156 1.09242 1.10878 1.13252 1.13755 1.14535 1.15351 1.16267 1.17986 1.18906 1.20581 1.24508 1.26013 1.29648 1.31395 1.32453 1.34929 1.41320 1.44302 1.46392 1.48604 1.50219 1.53408 1.70485 1.71251 1.80415 22.29166 22.40789 22.46602 22.48661 22.51709 22.56084 22.56232 22.57416 22.58196 22.59230 22.63563 22.64575 22.64940 22.65420 22.67913 22.73113 22.78860 31.51625 31.53112 41.56017 41.56340 41.57118 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 N 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 -0.289438 -0.253344 -0.267288 -0.123331 -0.216566 -0.256281 -0.454027 -0.548672 -0.395791 -0.383775 0.215120 -0.377395 -0.373330 -0.406199 0.144081 0.429657 -0.349988 -0.332060 -0.356208 -0.382290 0.329591 -0.537552 0.253429 0.293868 0.229441 0.262422 0.244570 0.209322 0.271599 0.227236 0.213169 0.207044 0.213340 0.205577 0.205817 0.226119 0.193785 0.303780 0.251200 0.240078 0.248690 0.221641 0.220030 0.242931 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N C C C C C C C C C C C C C C C C C -0.289438 -0.253344 -0.267288 -0.123331 -0.216566 -0.002852 0.069282 -0.041679 0.085129 0.056630 0.215120 0.042989 0.038064 0.013705 0.144081 0.429657 -0.046208 -0.080860 -0.116130 -0.133600 0.329591 0.147050 0.00000 1.53266061e+00 9.30045741e-02 1.19180395e+00 3.21711027e+02 1.40518504e+01 1.91127650e+02 -3.62763380e+00 -1.59881364e-01 1.32019040e+02 -5.3884 -0.0003 0.0006 0.0008 3.6947 12.5127 23.2740 33.0782 50.0167 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 22.9790 32.7429 49.8235 60.8792 69.5062 72.6699 102.4588 111.4959 132.6347 161.6007 179.2819 188.6966 215.9577 255.0567 257.2955 272.2628 284.8372 317.1040 359.1435 384.0838 389.4480 397.8781 416.7531 421.1005 446.8234 458.8419 504.4340 520.5693 535.3131 562.7643 591.9427 608.0574 633.6160 636.1343 698.7560 707.1176 722.9638 767.1578 789.3400 802.4936 812.5882 831.3363 833.1418 847.6007 876.8633 912.1597 922.8351 933.4097 944.7857 947.4382 969.8165 979.4726 988.1702 1003.4725 1017.5882 1043.5388 1053.2619 1088.2393 1097.7449 1103.2393 1113.2405 1122.6059 1126.8704 1137.0693 1150.9156 1155.9528 1159.1238 1185.6167 1203.8578 1218.5500 1223.3237 1231.2498 1236.1387 1254.3847 1257.7275 1273.7841 1282.2325 1296.8134 1315.9250 1327.4168 1334.0998 1340.1617 1345.7469 1347.6664 1357.5465 1364.8895 1385.5286 1422.7425 1431.4183 1437.7318 1448.4081 1456.0120 1462.9302 1465.9604 1466.7203 1472.5146 1473.3421 1481.4501 1498.9528 1507.7497 1573.0535 1579.1973 1622.6515 1629.0281 2953.9278 2956.3759 2960.6815 2971.6871 2985.8181 2989.9046 2997.0136 3005.8221 3020.6731 3040.5700 3042.8347 3048.5009 3057.5859 3063.1066 3086.6327 3091.9655 3096.3773 3122.4200 3152.6587 3155.2271 3173.4187 3189.0382 4.4870 4.3292 3.5082 4.6604 4.3108 4.3823 4.9683 3.2713 4.5584 3.2291 3.8419 2.9505 1.7227 1.9377 2.7010 3.5285 2.5367 4.3014 4.0396 4.6296 5.6943 1.8480 3.0840 3.4332 3.1611 4.3394 2.4630 2.4467 3.2836 3.2583 4.3028 3.2327 6.7681 4.2703 6.0178 5.2984 3.8201 5.2752 4.5993 1.5341 1.2896 2.2080 1.9018 1.4948 2.6599 2.3254 3.5722 1.8292 1.5403 1.3370 1.3201 2.4402 8.0691 2.7273 2.3950 1.8562 1.9216 1.4576 3.1654 3.4912 1.2598 2.3896 1.5315 2.0921 1.3522 1.2928 1.3378 1.3275 1.2586 3.4104 1.5844 2.5037 2.3288 1.3883 1.2812 1.2170 1.4810 1.5717 1.3151 1.3047 1.6144 1.3745 1.4060 1.5364 1.3966 3.3593 3.7240 3.0149 3.2401 1.2092 1.0969 1.0907 1.0867 1.0499 1.0953 1.0823 1.0775 1.0975 1.2120 2.0354 7.3914 7.3451 10.5051 6.3335 1.0713 1.0331 1.0697 1.0637 1.0609 1.0611 1.0580 1.0655 1.0840 1.0964 1.1038 1.1025 1.1032 1.1057 1.0989 1.0933 1.0907 1.0992 1.0873 1.0894 1.0964 1.0948 0.0014 0.0027 0.0051 0.0102 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