Gaussian 09 GINC-KIMIK2033 CBGUSER 000193686 EM64L-G09RevD.01 22-Oct-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 278.1974999999998 0 1 AuxInfo=1/0/N:22,21,18,19,11,13,14,12,16,7,10,20,6,17,8,9,15,5,4,3,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:41OOO1NCCCC3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s5s8;s8;s10;s4s11;s5;s5;s1s9;s10;s2s15s16;s13;s14;s3s18s19;s1;s2;s6;s7;s7;s4;s11;s11;s12;s12;s13;s14;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5448.inp" -scrdir="/scratch/" chk=000193686.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 000193686 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 16 16 16 14 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 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 18 18 19 19 21 21 21 22 22 22 15 21 17 22 20 6 12 26 7 9 13 14 7 8 23 24 25 9 10 15 11 16 12 27 28 29 30 18 31 19 32 17 17 33 20 34 20 35 36 37 38 39 40 41 1.3865 1.4561 1.3861 1.4552 1.2137 1.49 1.4951 1.0266 1.5759 1.5249 1.5117 1.5125 1.5494 1.5116 1.1221 1.1032 1.1016 1.4057 1.3897 1.3914 1.5004 1.4069 1.5516 1.111 1.1094 1.1113 1.1136 1.3353 1.0918 1.3356 1.092 1.4255 1.3991 1.0886 1.4896 1.0905 1.4873 1.091 1.096 1.093 1.0951 1.0953 1.0933 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 17 6 6 12 7 7 7 9 9 13 4 4 4 7 7 8 5 5 5 6 6 24 6 6 9 5 5 8 8 8 11 10 10 10 12 12 27 4 4 4 11 11 29 5 5 18 5 5 19 1 1 9 10 10 17 2 2 15 13 13 20 14 14 20 3 3 18 1 1 1 36 36 37 2 2 2 39 39 40 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 22 22 22 21 22 12 26 26 9 13 14 13 14 14 7 8 23 8 23 23 6 24 25 24 25 25 9 10 10 8 15 15 11 16 16 12 27 28 27 28 28 11 29 30 29 30 30 18 31 31 19 32 32 9 17 17 17 33 33 15 16 16 20 34 34 20 35 35 18 19 19 36 37 38 37 38 38 39 40 41 40 41 41 113.8025 114.8748 109.1632 110.1787 109.9191 104.0697 109.4035 109.563 110.359 109.6224 113.4076 115.9279 110.4744 107.313 103.3951 109.391 110.2926 106.0498 110.9943 111.4932 111.4336 111.5199 105.4592 112.143 124.2387 123.3527 109.8259 131.2332 118.8608 119.2248 117.5882 123.0824 114.1616 108.3867 110.091 109.5857 108.9223 105.3207 116.6307 107.5394 107.3349 109.4711 109.1057 106.2626 123.1799 114.8048 122.015 123.144 114.7566 122.0994 119.4745 122.2697 118.1415 119.6347 121.3194 119.0452 122.4899 115.3931 121.8252 122.0875 123.0748 114.8358 122.1507 122.9372 114.9067 121.8413 122.2251 115.9333 101.9708 109.3201 110.556 111.1376 111.7807 111.6556 102.0853 108.827 111.1517 111.4284 111.6899 111.2834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 15 15 15 22 22 17 17 17 12 12 12 26 26 26 6 6 6 26 26 26 9 9 9 13 13 13 14 14 14 7 7 13 13 14 14 7 7 9 9 14 14 7 7 9 9 13 13 4 4 4 8 8 8 23 23 23 4 4 7 7 23 23 6 6 10 10 6 6 9 9 5 5 8 8 8 8 8 16 16 16 8 8 11 11 10 10 10 27 27 27 28 28 28 5 5 31 31 5 5 32 32 1 1 9 9 10 10 33 33 13 13 34 34 14 14 35 35 1 1 1 1 1 2 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 15 15 21 21 21 17 17 22 22 22 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 11 11 16 16 16 16 12 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 9 17 36 37 38 15 16 39 40 41 7 8 23 7 8 23 11 29 30 11 29 30 6 24 25 6 24 25 6 24 25 8 15 8 15 8 15 18 31 18 31 18 31 19 32 19 32 19 32 5 24 25 5 24 25 5 24 25 9 10 9 10 9 10 5 15 5 15 11 16 11 16 1 17 1 17 12 27 28 12 27 28 17 33 17 33 4 29 30 4 29 30 4 29 30 20 34 20 34 20 35 20 35 2 16 2 16 2 15 2 15 3 19 3 19 3 18 3 18 -113.7541 70.2062 -175.0483 67.2443 -56.0617 59.6462 -126.4578 -171.7047 70.4076 -52.4887 171.4642 54.3034 -65.9718 50.6684 -66.4924 173.2324 -55.1903 -178.5265 67.4996 65.764 -57.5723 -171.5462 18.2802 -102.8966 139.8484 136.2193 15.0425 -102.2125 -98.8797 139.9435 22.6885 -8.1561 168.4735 -125.4344 51.1952 108.9626 -74.4078 119.2713 -60.5276 -126.7989 53.4022 -3.3661 176.835 -119.3315 60.7187 127.0532 -52.8967 3.2176 -176.7323 -142.1925 -21.2991 96.2565 -21.1554 99.738 -142.7064 96.3463 -142.7604 -25.2048 141.7471 -32.4937 17.088 -157.1528 -99.7803 85.979 -5.6457 177.248 168.6546 -8.4517 5.6793 -177.924 -167.932 8.4647 9.7838 -174.0136 -173.8368 2.3658 -2.7834 119.6477 -125.6403 -178.9716 -56.5405 58.1715 -2.5351 177.7728 173.7116 -5.9805 28.4587 150.793 -93.3064 -93.3149 29.0194 144.92 151.9489 -85.7168 30.1837 1.3573 -179.1712 -178.858 0.6135 -1.0661 179.8183 178.8802 -0.2355 -7.1749 179.3167 176.735 3.2266 -177.0992 -3.1587 2.6 176.5405 -179.146 1.048 1.342 -178.464 179.0004 -1.1944 -1.8179 177.9872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 13107 LenP2D= 42406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.10D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00370 0.00700 0.00784 0.00926 0.00952 0.01212 0.01242 0.01283 0.01368 0.01512 0.01646 0.01659 0.01800 0.01837 0.01928 0.01996 0.02043 0.02136 0.02146 0.02227 0.02784 0.03065 0.03476 0.03583 0.04025 0.04110 0.04415 0.04906 0.04970 0.05336 0.05371 0.05754 0.05925 0.06802 0.07052 0.07852 0.08272 0.09450 0.09726 0.09812 0.10047 0.10090 0.10626 0.10675 0.10819 0.11710 0.12458 0.15125 0.15343 0.15960 0.15989 0.15999 0.16000 0.16000 0.16009 0.16073 0.16121 0.16161 0.17259 0.17776 0.19342 0.20884 0.21967 0.22798 0.23464 0.23783 0.24355 0.24859 0.24974 0.24996 0.25608 0.25968 0.26467 0.27145 0.28141 0.29761 0.30099 0.30419 0.30801 0.31280 0.31472 0.32089 0.32350 0.32478 0.32601 0.32658 0.32788 0.33053 0.33291 0.33473 0.33574 0.34141 0.34163 0.34236 0.34346 0.34455 0.34582 0.34593 0.34665 0.34740 0.34947 0.36315 0.37684 0.38818 0.40058 0.42630 0.43394 0.44259 0.44577 0.45240 0.47572 0.47612 0.49963 0.54389 0.58690 0.80622 RFO step: Lambda=-1.16354792D-06. 1 2 3 0.00161275 0.00000150 0.00000000 0.00000410 0.00000397 0.00000397 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 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 D119 2.66392 2.80239 2.67847 2.80207 2.40997 2.80550 2.82413 1.95296 3.02477 2.93162 2.85485 2.87141 2.93138 2.86536 2.09842 2.09456 2.08167 2.66104 2.65594 2.66291 2.88784 2.67967 2.96558 2.09652 2.09415 2.08721 2.09178 2.57623 2.07856 2.57684 2.07621 2.70982 2.67149 2.07103 2.80456 2.07160 2.80438 2.07169 2.07924 2.09070 2.08696 2.07991 2.09110 2.08820 2.01991 1.99550 1.89890 1.92678 1.94021 1.75801 1.91633 1.92103 1.98391 1.91202 1.96194 2.04200 1.95148 1.85402 1.78311 1.90864 1.92414 1.83926 1.89159 1.94960 1.90586 1.98511 1.89011 1.95259 2.17176 2.15316 1.92170 2.27056 2.09051 2.07249 2.03864 2.16911 1.97001 1.89167 1.93516 1.91171 1.90156 1.84979 2.02041 1.89590 1.85706 1.91258 1.90447 1.86701 2.16415 2.01745 2.10103 2.15767 2.02589 2.09962 2.09370 2.13496 2.05354 2.10721 2.12259 2.05337 2.10893 2.05572 2.11663 2.12488 2.12765 2.03056 2.12777 2.12564 2.02978 2.12655 2.12787 2.02877 1.83600 1.91770 1.93615 1.91575 1.93534 1.92128 1.84023 1.92005 1.93708 1.91857 1.92918 1.91752 -2.09083 1.09963 -3.07395 1.14826 -0.98019 1.16883 -2.03823 -3.09922 1.11611 -1.00981 2.97261 0.92536 -1.17442 0.83908 -1.20817 2.97523 -1.03697 3.08659 1.08200 1.08841 -1.07121 -3.07581 0.50916 -1.52929 2.67298 2.60640 0.56795 -1.51297 -1.50813 2.73660 0.65569 -0.30313 2.80683 -2.35127 0.75869 1.72088 -1.45235 2.08977 -1.01598 -2.23954 0.93789 -0.05492 3.12251 -2.11078 1.03448 2.25469 -0.88324 0.03127 -3.10666 -2.66331 -0.63460 1.47866 -0.52635 1.50237 -2.66756 1.51225 -2.74222 -0.62896 2.54914 -0.48127 0.35166 -2.67875 -1.67574 1.57704 -0.02353 -3.13724 3.00827 -0.10545 0.05742 3.12012 -2.96057 0.10212 0.09690 -3.09132 -3.07892 0.01605 -0.10944 2.01126 -2.24848 3.11739 -1.04509 0.97836 -0.01239 3.12372 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0.00154 0.00107 0.00018 0.00157 0.00111 0.00021 0.00161 0.00115 0.00028 -0.00113 0.00037 -0.00104 -0.00007 -0.00148 -0.00068 -0.00157 0.00072 -0.00017 0.00179 0.00118 0.00022 -0.00038 -0.00162 -0.00065 -0.00052 0.00046 -0.00144 -0.00183 -0.00178 -0.00077 -0.00116 -0.00110 0.00064 0.00029 -0.00003 -0.00038 0.00059 0.00026 0.00044 0.00111 0.00078 0.00096 0.00081 0.00048 0.00066 -0.00077 -0.00047 -0.00033 -0.00003 0.00014 0.00008 0.00029 0.00024 0.00029 0.00079 -0.00071 -0.00021 0.00011 -0.00036 0.00045 -0.00002 -0.00103 0.00051 -0.00131 0.00023 0.00134 -0.00020 0.00139 -0.00015 2.66399 2.80231 2.67848 2.80201 2.41055 2.80549 2.82425 1.95285 3.02500 2.93147 2.85517 2.87077 2.93150 2.86517 2.09845 2.09418 2.08175 2.66044 2.65611 2.66297 2.88801 2.67944 2.96570 2.09653 2.09407 2.08720 2.09178 2.57629 2.07851 2.57690 2.07631 2.70979 2.67167 2.07099 2.80409 2.07152 2.80390 2.07159 2.07922 2.09064 2.08691 2.07987 2.09110 2.08811 2.01930 1.99558 1.89885 1.92681 1.93995 1.75805 1.91640 1.92116 1.98275 1.91300 1.96192 2.04185 1.95151 1.85381 1.78322 1.90904 1.92398 1.83908 1.89254 1.94921 1.90669 1.98458 1.88955 1.95259 2.17188 2.15319 1.92195 2.27024 2.09061 2.07218 2.03862 2.16939 1.97014 1.89128 1.93516 1.91154 1.90175 1.85003 2.02032 1.89585 1.85717 1.91234 1.90456 1.86723 2.16413 2.01760 2.10091 2.15773 2.02591 2.09954 2.09363 2.13508 2.05353 2.10726 2.12264 2.05327 2.10919 2.05558 2.11648 2.12466 2.12754 2.03090 2.12767 2.12532 2.03019 2.12634 2.12775 2.02910 1.83611 1.91769 1.93601 1.91572 1.93530 1.92140 1.84030 1.92000 1.93726 1.91842 1.92915 1.91751 -2.09121 1.09823 -3.07394 1.14824 -0.98025 1.17000 -2.03754 -3.09824 1.11725 -1.00874 2.97282 0.92551 -1.17397 0.83963 -1.20768 2.97603 -1.03686 3.08713 1.08225 1.08835 -1.07085 -3.07573 0.50859 -1.53117 2.67141 2.60455 0.56478 -1.51582 -1.50987 2.73355 0.65295 -0.30245 2.80853 -2.35018 0.76080 1.72210 -1.45011 2.09062 -1.01555 -2.23926 0.93775 -0.05428 3.12273 -2.11127 1.03384 2.25359 -0.88449 0.03095 -3.10713 -2.66318 -0.63306 1.47973 -0.52617 1.50394 -2.66645 1.51246 -2.74061 -0.62782 2.54942 -0.48240 0.35203 -2.67979 -1.67581 1.57556 -0.02421 -3.13881 3.00898 -0.10562 0.05921 3.12130 -2.96035 0.10174 0.09528 -3.09196 -3.07944 0.01651 -0.11089 2.00942 -2.25025 3.11662 -1.04626 0.97725 -0.01175 3.12401 3.04544 -0.10199 0.61337 2.76393 -1.48015 -1.49544 0.65512 2.69423 2.77130 -1.36132 0.67779 0.04751 -3.10865 -3.13111 -0.00409 -0.00167 3.14094 3.13627 -0.00430 -0.04525 -3.11858 -3.14004 0.06982 3.13488 -0.07295 -0.00110 3.07425 3.12715 -0.01295 -0.00064 -3.14074 3.13343 -0.00965 -0.00913 3.13097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000386 0.000051 0.007382 0.001613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.475649e-06 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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 18 18 19 19 21 21 21 22 22 22 15 21 17 22 20 6 12 26 7 9 13 14 7 8 23 24 25 9 10 15 11 16 12 27 28 29 30 18 31 19 32 17 17 33 20 34 20 35 36 37 38 39 40 41 1.4097 1.483 1.4174 1.4828 1.2753 1.4846 1.4945 1.0335 1.6006 1.5513 1.5107 1.5195 1.5512 1.5163 1.1104 1.1084 1.1016 1.4082 1.4055 1.4092 1.5282 1.418 1.5693 1.1094 1.1082 1.1045 1.1069 1.3633 1.0999 1.3636 1.0987 1.434 1.4137 1.0959 1.4841 1.0962 1.484 1.0963 1.1003 1.1064 1.1044 1.1006 1.1066 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 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 15 17 6 6 12 7 7 7 9 9 13 4 4 4 7 7 8 5 5 5 6 6 24 6 6 9 5 5 8 8 8 11 10 10 10 12 12 27 4 4 4 11 11 29 5 5 18 5 5 19 1 1 9 10 10 17 2 2 15 13 13 20 14 14 20 3 3 18 1 1 1 36 36 37 2 2 2 39 39 40 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 22 22 22 21 22 12 26 26 9 13 14 13 14 14 7 8 23 8 23 23 6 24 25 24 25 25 9 10 10 8 15 15 11 16 16 12 27 28 27 28 28 11 29 30 29 30 30 18 31 31 19 32 32 9 17 17 17 33 33 15 16 16 20 34 34 20 35 35 18 19 19 36 37 38 37 38 38 39 40 41 40 41 41 115.7321 114.3337 108.7988 110.3966 111.1659 100.7268 109.7975 110.0668 113.6695 109.5509 112.4107 116.998 111.8115 106.2276 102.1649 109.3571 110.2449 105.3821 108.3802 111.7038 109.1977 113.7383 108.2953 111.8754 124.4325 123.3672 110.1053 130.0935 119.7774 118.7448 116.8055 124.2807 112.873 108.3845 110.8766 109.5329 108.9516 105.9853 115.7607 108.6269 106.402 109.5828 109.1182 106.9718 123.9968 115.5914 120.3799 123.6252 116.0751 120.2993 119.96 122.3244 117.659 120.7344 121.6154 117.6495 120.8326 117.784 121.2742 121.7469 121.9053 116.3427 121.9124 121.79 116.2976 121.8424 121.9178 116.2399 105.1953 109.8759 110.9335 109.7644 110.8869 110.081 105.4376 110.0108 110.9866 109.926 110.534 109.8656 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 21 21 15 15 15 22 22 17 17 17 12 12 12 26 26 26 6 6 6 26 26 26 9 9 9 13 13 13 14 14 14 7 7 13 13 14 14 7 7 9 9 14 14 7 7 9 9 13 13 4 4 4 8 8 8 23 23 23 4 4 7 7 23 23 6 6 10 10 6 6 9 9 5 5 8 8 8 8 8 16 16 16 8 8 11 11 10 10 10 27 27 27 28 28 28 5 5 31 31 5 5 32 32 1 1 9 9 10 10 33 33 13 13 34 34 14 14 35 1 1 1 1 1 2 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 15 15 21 21 21 17 17 22 22 22 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 11 11 16 16 16 16 12 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 9 17 36 37 38 15 16 39 40 41 7 8 23 7 8 23 11 29 30 11 29 30 6 24 25 6 24 25 6 24 25 8 15 8 15 8 15 18 31 18 31 18 31 19 32 19 32 19 32 5 24 25 5 24 25 5 24 25 9 10 9 10 9 10 5 15 5 15 11 16 11 16 1 17 1 17 12 27 28 12 27 28 17 33 17 33 4 29 30 4 29 30 4 29 30 20 34 20 34 20 35 20 35 2 16 2 16 2 15 2 15 3 19 3 19 3 18 3 -119.7958 63.0041 -176.1241 65.7902 -56.1606 66.9691 -116.782 -177.572 63.9482 -57.8576 170.3182 53.0193 -67.2895 48.0758 -69.223 170.4682 -59.4143 176.8487 61.994 62.3611 -61.376 -176.2307 29.1727 -87.6217 153.1506 149.3355 32.5411 -86.6866 -86.4097 156.7959 37.5682 -17.3681 160.8193 -134.7178 43.4696 98.5991 -83.2135 119.7351 -58.2115 -128.3162 53.7372 -3.1468 178.9066 -120.9389 59.2711 129.1842 -50.6059 1.7915 -177.9985 -152.5967 -36.3597 84.721 -30.1575 86.0795 -152.8399 86.6453 -157.1177 -36.037 146.0552 -27.5746 20.1486 -153.4812 -96.0127 90.3575 -1.3483 -179.7508 172.3609 -6.0416 3.2902 178.7696 -169.6281 5.8513 5.552 -177.1193 -176.4092 0.9196 -6.2706 115.2367 -128.8283 178.6133 -59.8794 56.0557 -0.7099 178.9758 174.4926 -5.8216 35.1098 158.3463 -84.8316 -85.7456 37.4909 154.3131 158.7376 -78.0259 38.7963 2.7664 -178.0855 -179.3803 -0.2323 -0.1034 179.9582 179.6783 -0.2602 -2.6096 -178.7266 -179.8708 4.0121 179.6089 -4.1596 -0.089 176.1425 179.2313 -0.7715 0.0383 -179.9645 179.4555 -0.5417 -0.6028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 278.1974999999998 AuxInfo=1/0/N:22,21,18,19,11,13,14,12,16,7,10,20,6,17,8,9,15,5,4,3,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:41OOO1NCCCC3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s5s8;s8;s10;s4s11;s5;s5;s1s9;s10;s2s15s16;s13;s14;s3s18s19;s1;s2;s6;s7;s7;s4;s11;s11;s12;s12;s13;s14;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.914072 0.000000 4.814328 7.721410 0.000000 5.986777 6.379094 7.775638 0.000000 3.085870 5.105641 4.167563 3.774563 0.000000 4.813399 5.634009 6.541924 1.489985 2.496810 0.000000 4.547704 6.099581 5.229545 2.576695 1.575892 1.549366 0.000000 3.674470 4.126565 6.504623 2.465916 2.399061 1.511629 2.402229 0.000000 2.399359 3.704737 5.296684 3.614591 1.524938 2.421332 2.444848 1.405700 0.000000 4.233254 3.654304 7.746828 2.913011 3.726978 2.565164 3.717318 1.389673 2.460727 0.000000 5.725441 4.906345 8.982164 2.592790 4.840066 2.976026 4.380058 2.493664 3.805476 1.500390 0.000000 6.460354 6.205890 8.928195 1.495106 4.794733 2.432678 3.859315 2.822002 4.206050 2.562127 1.551624 0.000000 3.193583 5.470779 3.568871 4.677621 1.511747 3.687596 2.520264 3.509937 2.492963 4.676828 5.793940 5.806437 0.000000 3.388431 5.701755 3.570661 4.784719 1.512537 3.347705 2.523384 3.361720 2.482410 4.659440 5.798102 5.711407 2.527828 0.000000 1.386518 2.465037 5.602406 4.791799 2.656787 3.723006 3.814128 2.408351 1.391405 2.847325 4.339522 5.128543 3.170784 3.320499 0.000000 3.742414 2.354184 7.963027 4.290099 4.317213 3.820095 4.736635 2.391961 2.820672 1.406906 2.556367 3.893708 5.073045 5.157192 2.468439 0.000000 2.462762 1.386142 7.015620 5.044544 3.896251 4.248534 4.764023 2.742876 2.416453 2.425596 3.822507 4.976947 4.461749 4.599665 1.425547 1.399106 0.000000 3.609947 6.257342 2.366305 5.924682 2.505601 4.871414 3.568482 4.739699 3.591261 5.923821 7.095677 7.092833 1.335336 2.857189 4.037469 6.207714 5.410504 0.000000 3.780798 6.457913 2.368587 6.010312 2.506087 4.620545 3.571790 4.630919 3.583111 5.909586 7.098942 7.015876 2.856882 1.335570 4.154201 6.275406 5.522957 2.523597 0.000000 3.936931 6.788583 1.213690 6.593884 2.954101 5.347526 4.071149 5.296705 4.115018 6.553106 7.771438 7.722803 2.472887 2.471814 4.541043 6.832292 5.966065 1.489566 1.487288 0.000000 1.456078 3.141647 5.154002 6.760063 3.982800 5.768306 5.387946 4.616369 3.407548 5.028339 6.458162 7.269381 3.550565 4.527959 2.381632 4.387697 3.101917 3.808461 4.729292 4.442129 0.000000 2.987399 1.455153 7.644247 7.361398 5.606365 6.413335 6.781685 4.962769 4.343663 4.679469 5.987629 7.220664 6.027267 5.840548 3.037075 3.474777 2.394942 6.592178 6.419798 6.838881 3.376944 0.000000 5.300256 6.114962 6.836188 2.115243 3.053951 1.122099 2.194101 2.172708 3.029261 3.074848 3.359799 2.695892 4.433233 3.420320 4.264491 4.299304 4.751892 5.481690 4.702599 5.682254 6.430788 6.719603 0.000000 5.041144 6.535199 5.491186 2.658338 2.224023 2.206093 1.103216 3.005031 3.068104 4.162989 4.678356 4.083501 2.524872 3.387897 4.338264 5.176831 5.244041 3.587173 4.239416 4.393547 5.624790 7.359832 3.051462 0.000000 5.280920 7.022632 5.134989 3.151363 2.229177 2.205991 1.101648 3.304156 3.328690 4.619340 5.177120 4.445663 3.140275 2.562498 4.681143 5.678793 5.690805 3.888765 3.441697 4.078010 6.203915 7.577440 2.370253 1.754601 0.000000 5.955051 6.334277 7.754070 1.026606 3.848107 2.080689 2.743422 2.734201 3.706589 3.114255 2.865265 2.082093 4.436540 5.084391 4.799850 4.361370 5.057014 5.711686 6.228249 6.588558 6.520660 7.436634 2.978272 2.441165 3.485500 0.000000 6.122531 5.031817 9.522639 3.126252 5.431447 3.747999 4.995514 3.200729 4.375344 2.130024 1.110972 2.190318 6.158383 6.553235 4.761661 2.826422 4.110788 7.481297 7.808828 8.321700 6.629305 6.275137 4.316333 5.082378 5.880910 3.055095 0.000000 6.279009 5.136256 9.732895 3.468109 5.639441 3.760228 5.243939 3.253086 4.522304 2.150725 1.109431 2.180559 6.704198 6.417380 4.910608 2.863441 4.202327 7.971399 7.731878 8.530613 7.094425 6.091619 3.866295 5.662537 5.949301 3.892272 1.765340 0.000000 7.410916 7.001490 9.821144 2.114624 5.720378 3.385767 4.674040 3.830497 5.183735 3.450750 2.189048 1.111259 6.597197 6.718898 6.073127 4.680943 5.842390 7.896863 7.999279 8.623535 8.108042 8.108283 3.692649 4.694287 5.230213 2.389318 2.353696 2.691009 0.000000 6.872997 6.674641 9.192374 2.113665 5.147269 2.707331 4.191776 3.256463 4.621709 3.090233 2.186030 1.113591 6.342202 5.801749 5.572297 4.385205 5.443706 7.564415 7.118736 8.003588 7.843090 7.529822 2.486749 4.617520 4.562250 2.971392 3.040198 2.340753 1.779909 0.000000 3.556457 5.390036 4.485847 4.491656 2.205072 3.800142 2.821122 3.546250 2.754688 4.521730 5.528345 5.593474 1.091815 3.502074 3.341912 4.903345 4.419050 2.126266 3.946451 3.479260 3.607083 6.170287 4.735984 2.468937 3.634053 4.026098 5.704425 6.521106 6.257540 6.295611 0.000000 3.854595 5.787878 4.489102 4.682396 2.205355 3.208215 2.825860 3.286429 2.736425 4.488729 5.534375 5.420261 3.501717 1.092006 3.583078 5.051111 4.655520 3.946860 2.127495 3.478528 5.165053 5.848789 2.939725 3.864935 2.738771 5.185592 6.420114 5.998683 6.477107 5.315307 4.379650 0.000000 4.610064 2.540342 9.006885 4.995458 5.403410 4.733784 5.758519 3.393512 3.908435 2.180941 2.813100 4.327092 6.116068 6.228242 3.442774 1.088555 2.149717 7.246081 7.339640 7.892115 5.111833 3.675367 5.158683 6.151432 6.697604 5.047007 2.841287 2.824038 4.956278 4.799889 5.873015 6.071780 0.000000 4.245850 6.817783 2.588322 6.706892 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5.773259 4.596402 6.953299 8.159984 8.145254 2.154072 3.961172 4.890823 7.144264 6.261797 1.096244 3.500245 2.201864 4.361864 7.352231 6.394842 4.422272 4.670764 6.775077 8.480478 9.053453 8.993701 8.494947 2.499005 5.059714 8.162614 0.000000 4.789975 7.241226 2.645861 6.709586 3.545395 5.282717 4.531354 5.395784 4.528809 6.635544 7.760771 7.541805 3.957583 2.153216 5.096468 7.029015 6.350843 3.499958 1.096293 2.201297 5.987184 7.022766 4.976836 5.387340 4.292478 7.169746 8.580013 8.278495 8.565426 7.291331 5.057315 2.495507 8.060540 4.383805 0.000000 2.065226 3.883674 5.355152 7.855274 4.751764 6.735152 6.187716 5.651774 4.363107 6.133178 7.619898 8.398729 4.149260 5.235903 3.333354 5.431729 4.070352 4.206411 5.260759 4.794161 1.100287 3.950055 7.291789 6.247065 6.944060 7.698215 7.834537 8.217490 9.334838 8.784676 4.194180 5.944563 6.109558 4.299567 5.980729 0.000000 2.130443 3.756318 5.605513 6.607610 3.955227 5.689476 5.105763 4.685572 3.539614 5.171644 6.540469 7.249509 3.235867 4.923502 2.778133 4.664543 3.547887 3.738772 5.253600 4.780709 1.106352 4.445373 6.455134 4.913818 5.968882 6.278603 6.601985 7.298230 8.086724 7.806556 2.870993 5.683297 5.402660 3.837639 6.194094 1.804971 0.000000 2.142214 2.389633 6.734239 7.213521 4.908047 6.303295 6.112956 4.991123 3.996817 5.080867 6.489886 7.511861 4.637149 5.666107 2.723173 4.128808 2.846966 5.181079 6.100131 5.925946 1.104372 2.941167 6.957041 6.093899 7.057906 6.998777 6.560641 7.020169 8.371841 7.996502 4.442778 6.180453 4.613322 5.435782 6.891889 1.815686 1.811816 0.000000 3.911920 2.068560 8.590056 8.392214 6.661261 7.488500 7.830291 6.010282 5.403199 5.619957 6.881270 8.171412 6.983226 6.956349 4.061404 4.316902 3.331666 7.538593 7.490144 7.815159 3.936621 1.100643 7.812219 8.130207 8.751590 8.466638 7.125248 6.914622 9.051337 8.381314 7.074432 7.014858 4.293865 8.047071 7.960340 4.240456 4.898373 3.179386 0.000000 3.806429 2.132160 8.257352 7.332002 5.929734 6.401343 6.970417 4.992260 4.616706 4.577352 5.778148 6.980055 6.620832 6.032913 3.536543 3.452080 2.747711 7.280967 6.728342 7.376013 4.452513 1.106562 6.531495 7.456800 7.825724 7.598438 6.247435 5.671038 7.906648 7.008497 6.878240 5.841497 3.520011 8.000853 7.102638 4.922327 5.357918 3.979908 1.807222 0.000000 2.447419 2.143231 6.854481 7.452228 5.170771 6.332906 6.490211 4.971254 4.114738 4.981024 6.418249 7.460878 5.522250 5.281067 2.841552 3.967560 2.716416 5.963720 5.716456 6.085563 2.973789 1.105030 6.579105 6.912900 7.313143 7.610509 6.853494 6.601532 8.453681 7.586107 5.816074 5.395320 4.389193 6.560521 6.157974 3.221938 4.011274 2.721111 1.812659 1.810141 0.000000 0.3654327 0.2540236 0.1661692 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= 253 253 253 253 253 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 13042 LenP2D= 42020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.22D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 252 252 252 252 252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -976.068484879785 -976.115963516848 -0.047478637063 -976.268344728183 -0.152381211335 -973.626481092184 2.641863635999 -976.086485620192 -2.460004528008 -976.366670111678 -0.280184491487 -976.377954718219 -0.011284606541 -976.379639805114 -0.001685086895 -976.379971050861 -0.000331245747 -976.379976689637 -0.000005638776 -976.380019722872 -0.000043033235 -976.380018749250 0.000000973621 -976.380020398309 -0.000001649058 -976.380020676661 -0.000000278353 -976.380020771953 -0.000000095291 -976.380020775597 -0.000000003645 -976.380020775714 -0.000000000117 -976.380020775758 -0.000000000044 -976.380020775763 -0.000000000005 -976.380020776 19 9.726562972640e+02 -5.957977593858e+03 2.168224972590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.98887494e+00 -2.04704404e-01 2.33103633e-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 8 8 8 7 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 -0.006979413 -0.000616520 -0.007045660 0.001330077 -0.006746347 0.008926342 -0.083961330 -0.018286885 -0.002314964 0.001869839 0.002229304 -0.008421540 -0.010322355 -0.003903953 0.000251507 0.004398928 0.003138343 -0.000119962 0.003320221 0.007898336 -0.002348350 -0.009641562 0.005947896 -0.000861918 0.014268300 0.013044046 -0.002107178 0.003903477 -0.002765093 -0.003020485 0.014559236 0.000637214 0.001214878 0.003065635 0.013286823 -0.002236535 0.020275967 0.004858148 -0.004939114 0.021121793 0.004399143 0.004159560 0.005344059 0.003524392 -0.004961847 0.000411347 0.007267869 0.002365351 0.003461724 0.005217686 0.003459276 -0.024339085 -0.005342006 -0.000582812 -0.024248323 -0.006010438 -0.001610274 0.076972029 0.016988191 0.001970609 -0.009038588 -0.007639046 -0.004345062 0.000870531 -0.010683213 0.003772840 0.001690604 -0.001269789 0.007352955 0.002885295 -0.002349655 0.002905246 -0.001567172 -0.000630329 -0.000560366 -0.002467515 -0.001174760 0.005266630 -0.000627124 -0.000241794 -0.000544567 0.000601951 0.000988405 0.000706427 -0.002011647 -0.001653135 -0.002735859 -0.002524630 -0.000994194 0.003619451 0.001732262 0.000621160 0.005030811 0.001032090 0.001182162 -0.004690258 0.003027207 -0.003316474 0.000949280 -0.001447525 -0.000649257 0.004523704 -0.001068575 0.000491887 -0.004035517 -0.002900835 -0.005409432 0.007400289 -0.001950854 0.001617709 0.007942764 0.003587946 -0.004597022 0.004131044 -0.002428636 -0.006747050 -0.006320559 0.001611302 -0.001134948 -0.008936298 -0.003816653 -0.001177373 -0.003209840 0.083961330 0.012239024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -976.396903352110 -976.396941171785 -0.000037819676 -976.396941146728 0.000000025057 -976.396941475474 -0.000000328746 -976.396941565736 -0.000000090262 -976.396941582271 -0.000000016535 -976.396941584238 -0.000000001966 -976.396941584333 -0.000000000095 -976.396941584279 0.000000000055 -976.396941584 9 9.716213460397e+02 -5.908529048530e+03 2.144148901749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.787264 -18.785474 -18.737097 -13.993168 -9.975301 -9.968375 -9.966430 -9.948525 -9.944175 -9.943917 -9.941648 -9.931656 -9.927432 -9.926658 -9.924723 -9.923368 -9.919125 -9.912257 -9.911146 -9.910404 -9.909833 -9.909760 -0.969153 -0.948680 -0.926913 -0.850001 -0.803688 -0.774703 -0.735039 -0.707211 -0.693267 -0.681063 -0.667868 -0.640010 -0.633109 -0.609566 -0.573947 -0.568204 -0.555902 -0.546383 -0.527715 -0.519091 -0.474544 -0.465033 -0.453280 -0.441904 -0.433825 -0.419541 -0.416548 -0.412686 -0.412181 -0.406951 -0.405423 -0.392935 -0.388221 -0.386534 -0.381876 -0.378925 -0.362728 -0.355435 -0.343697 -0.341765 -0.338795 -0.331561 -0.327373 -0.323099 -0.313821 -0.308242 -0.306107 -0.299084 -0.282017 -0.254909 -0.247933 -0.235965 -0.226442 -0.212408 -0.203526 -0.187951 -0.181147 -0.096945 -0.055274 -0.042304 -0.028313 0.025388 0.051083 0.053413 0.063349 0.069888 0.082475 0.086905 0.092562 0.095845 0.100349 0.108876 0.116311 0.121082 0.122854 0.134184 0.138880 0.143694 0.147345 0.150596 0.154331 0.157043 0.162332 0.165205 0.166100 0.172140 0.176669 0.180378 0.188097 0.189429 0.196138 0.197123 0.208045 0.212927 0.217060 0.227029 0.232086 0.234277 0.237424 0.245437 0.252949 0.262249 0.266033 0.273118 0.287023 0.288555 0.292781 0.299609 0.305373 0.307146 0.317124 0.323529 0.325711 0.333801 0.336570 0.342521 0.351441 0.357751 0.361792 0.365888 0.372473 0.376695 0.379980 0.388806 0.395916 0.397032 0.413599 0.422203 0.426731 0.429430 0.439488 0.445156 0.447611 0.456962 0.460119 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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 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 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 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 1.13233 0.85940 0.94047 0.91738 1.14187 1.16601 1.11858 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0.26476 0.50972 0.23421 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 O O O N 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 -0.277641 -0.306474 -0.245050 -0.258480 0.097834 -0.247146 -0.566229 -0.019774 0.220959 0.411331 -0.532487 -0.474043 -0.243228 -0.153582 -0.019596 -0.576300 0.228596 -0.337253 -0.349675 0.163373 -0.524958 -0.529787 0.251858 0.228018 0.258522 0.241874 0.222472 0.224467 0.234385 0.223288 0.233752 0.242928 0.259640 0.250816 0.249941 0.235627 0.217496 0.256176 0.229815 0.222466 0.256068 0.00000 2.30424612e+00 -2.27223799e-01 3.84023207e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8568 -0.5775 0.9761 5.9656 -154.3155 -125.3048 -118.5638 3.3300 -7.1665 0.8049 -21.5875 7.4232 14.1643 3.3300 -7.1665 0.8049 213.7071 -83.6370 4.1240 -24.5953 19.3373 22.1356 -18.4000 4.3906 -13.0643 19.6087 -5779.4852 -3271.4940 -565.5624 44.6726 -130.4102 -100.5968 33.1521 7.9945 -14.5814 -1346.3090 -853.5416 -599.7697 4.9531 -47.9317 -8.4463 0 -976.3969416 7.754E-9 1.232E-4 -16.0497654,5.5189839,10.5307815,2.4757872,-5.3281147,0.5983906 C01 [X(C18H19N1O3)] 2.3042461 -0.2272238 0.3840232 @ -0.000073272 0.000031651 -0.000006575 0.000045264 0.000023140 -0.000030916 -0.000358378 -0.000154051 -0.000062820 -0.000059654 0.000027648 0.000108135 -0.000015383 0.000001695 -0.000597188 -0.000084661 -0.000101803 -0.000133900 0.000132587 -0.000114383 0.000320143 -0.000226455 -0.000052989 0.000136232 0.000164587 0.000188757 0.000200053 0.000098482 -0.000239201 -0.000045699 0.000020479 0.000054683 -0.000025472 0.000020461 0.000025414 -0.000027911 0.000023318 -0.000069410 0.000118836 0.000023241 0.000008643 0.000235570 0.000044796 -0.000053620 -0.000026350 0.000045114 0.000161092 -0.000013483 -0.000134215 -0.000063711 0.000000184 -0.000163938 -0.000115126 -0.000105497 -0.000198059 -0.000133734 0.000060043 0.000649299 0.000370952 0.000132552 0.000066285 0.000020271 0.000042369 -0.000031856 0.000021826 0.000017684 0.000042404 0.000007433 -0.000040993 -0.000082794 0.000106729 -0.000130993 0.000003594 0.000028059 0.000002821 0.000027150 -0.000001643 -0.000077187 -0.000040011 -0.000000278 0.000022856 -0.000026145 -0.000010613 0.000014718 0.000017943 -0.000016936 0.000024214 0.000003248 -0.000005520 -0.000016905 -0.000028020 0.000009341 -0.000028789 0.000006807 0.000029941 -0.000009714 -0.000036527 0.000009599 -0.000007754 0.000057385 0.000010656 -0.000022707 0.000070423 0.000012424 0.000034227 0.000013508 0.000002932 0.000013621 -0.000003998 -0.000024816 -0.000052646 -0.000045965 0.000030349 -0.000023451 -0.000014579 0.000018488 -0.000025047 -0.000006767 -0.000020776 0.000035843 0.000054305 -0.000023113 -0.000008105 278.1974999999998 AuxInfo=1/0/N:22,21,18,19,11,13,14,12,16,7,10,20,6,17,8,9,15,5,4,3,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:41OOO1NCCCC3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s5s8;s8;s10;s4s11;s5;s5;s1s9;s10;s2s15s16;s13;s14;s3s18s19;s1;s2;s6;s7;s7;s4;s11;s11;s12;s12;s13;s14;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000193686 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:22,21,18,19,11,13,14,12,16,7,10,20,6,17,8,9,15,5,4,3,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:41OOO1NCCCC3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s5s8;s8;s10;s4s11;s5;s5;s1s9;s10;s2s15s16;s13;s14;s3s18s19;s1;s2;s6;s7;s7;s4;s11;s11;s12;s12;s13;s14;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6159.inp" -scrdir="/scratch/" chk=000193686-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 000193686 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 16 16 16 14 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 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 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 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 (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| 0.000712 0.000145 0.023398 0.004938 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.480370e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1816.3619055173 258 604 258 79 79 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 41 41 41 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 0 278.1974999999998 AuxInfo=1/0/N:22,21,18,19,11,13,14,12,16,7,10,20,6,17,8,9,15,5,4,3,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:41OOO1NCCCC3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s5s8;s8;s10;s4s11;s5;s5;s1s9;s10;s2s15s16;s13;s14;s3s18s19;s1;s2;s6;s7;s7;s4;s11;s11;s12;s12;s13;s14;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.914835 0.000000 5.023771 7.910003 0.000000 6.058765 6.477155 7.916537 0.000000 3.114643 5.155265 4.264786 3.844170 0.000000 4.858537 5.701079 6.588549 1.484605 2.507102 0.000000 4.549109 6.107655 5.367873 2.588672 1.600641 1.551220 0.000000 3.724927 4.191304 6.609818 2.485148 2.427233 1.516281 2.386773 0.000000 2.440692 3.741516 5.442850 3.649269 1.551347 2.423450 2.427569 1.408161 0.000000 4.293698 3.734930 7.886890 2.933501 3.775966 2.585424 3.707734 1.405464 2.476952 0.000000 5.812676 5.027913 9.128065 2.595143 4.907969 2.999988 4.382520 2.525164 3.843796 1.528179 0.000000 6.522417 6.312389 8.995228 1.494464 4.828895 2.422272 3.859788 2.825931 4.217825 2.581162 1.569317 0.000000 3.129543 5.565406 3.645644 4.905368 1.510723 3.779462 2.546047 3.635576 2.563345 4.853790 6.021695 6.014708 0.000000 3.588576 5.776860 3.647829 4.685968 1.519488 3.228795 2.557325 3.291879 2.508626 4.600608 5.713786 5.538913 2.518220 0.000000 1.409684 2.479658 5.784020 4.845743 2.684813 3.749998 3.799713 2.437122 1.409151 2.884187 4.404178 5.171394 3.210634 3.413634 0.000000 3.780601 2.423957 8.121112 4.318598 4.352121 3.841118 4.710485 2.404919 2.823605 1.418021 2.605229 3.933957 5.213538 5.139852 2.481855 0.000000 2.491041 1.417384 7.197415 5.097271 3.934663 4.283716 4.750228 2.774638 2.432703 2.461363 3.890124 5.030114 4.557976 4.651319 1.433977 1.413695 0.000000 3.640048 6.406827 2.413725 6.135652 2.538505 4.945888 3.627553 4.866185 3.697742 6.107428 7.319636 7.273222 1.363284 2.866305 4.142896 6.378691 5.557880 0.000000 4.020804 6.572147 2.414517 5.968234 2.542246 4.543194 3.644012 4.610767 3.650879 5.901596 7.065718 6.887814 2.862759 1.363605 4.286024 6.306719 5.618658 2.520398 0.000000 4.090688 6.922480 1.275299 6.675421 2.989523 5.339204 4.143932 5.344478 4.201819 6.635568 7.860312 7.738828 2.488026 2.490215 4.664267 6.930991 6.089142 1.484109 1.484015 0.000000 1.482958 3.088811 5.654787 6.922207 4.151307 5.889434 5.470880 4.732888 3.535311 5.128034 6.589216 7.413222 3.707395 4.862953 2.449819 4.428562 3.120484 4.118901 5.164846 4.868721 0.000000 3.127771 1.482792 7.828742 7.407753 5.670262 6.449905 6.819588 4.993479 4.395544 4.691239 6.015205 7.224249 6.126069 5.930007 3.110595 3.483435 2.437140 6.742255 6.541691 6.976773 3.502439 0.000000 5.324618 6.186577 6.674388 2.087706 2.963752 1.110436 2.186603 2.167356 2.993300 3.115852 3.416645 2.675079 4.387022 3.149228 4.274947 4.348839 4.796068 5.384139 4.438811 5.481908 6.522634 6.733413 0.000000 4.829884 6.298645 5.786856 2.705847 2.215723 2.183018 1.108392 2.841956 2.882576 3.978389 4.554454 4.078248 2.581974 3.465736 4.106771 4.927348 4.992109 3.750720 4.414917 4.599701 5.481373 7.188218 3.070749 0.000000 5.362555 7.113210 5.194829 3.105273 2.253800 2.235064 1.101570 3.350964 3.380770 4.669647 5.208889 4.432953 3.041156 2.677046 4.747295 5.729869 5.762386 3.807562 3.538653 4.081210 6.332378 7.720659 2.447110 1.791242 0.000000 6.069100 6.465684 8.058807 1.033462 3.992883 2.083638 2.748977 2.784214 3.791942 3.147915 2.857164 2.101616 4.782910 5.092635 4.895687 4.401687 5.137472 6.066709 6.320364 6.819575 6.731620 7.543592 2.959156 2.438271 3.386030 0.000000 6.204890 5.198848 9.721470 3.066414 5.478840 3.708440 4.915865 3.202499 4.396779 2.153047 1.109432 2.204048 6.396742 6.475771 4.825407 2.899719 4.197029 7.740235 7.803172 8.449854 6.757348 6.366276 4.318042 4.844894 5.799989 2.964857 0.000000 6.380992 5.249423 9.843940 3.491315 5.719228 3.830099 5.293732 3.308369 4.576002 2.184117 1.108178 2.195545 6.917210 6.340371 4.984903 2.915168 4.272308 8.171866 7.685283 8.594905 7.213255 6.088553 3.994625 5.581483 6.061155 3.889719 1.770891 0.000000 7.520222 7.161598 9.958339 2.123158 5.799688 3.378879 4.692541 3.861642 5.236603 3.493943 2.201044 1.104505 6.895675 6.567632 6.161784 4.755496 5.938566 8.171998 7.901631 8.705183 8.320130 8.150712 3.644058 4.747937 5.189024 2.447037 2.405759 2.648803 0.000000 6.806730 6.670261 9.023525 2.095935 5.038878 2.631437 4.136677 3.155933 4.506354 3.031652 2.196794 1.106924 6.377675 5.449336 5.490843 4.347439 5.391215 7.543389 6.779561 7.801553 7.858712 7.390556 2.400544 4.603555 4.539475 2.975216 3.075856 2.394960 1.777350 0.000000 3.408234 5.510364 4.550117 4.861099 2.219832 3.989716 2.840567 3.767819 2.853155 4.817611 5.907322 5.978759 1.099926 3.510526 3.374265 5.131337 4.550875 2.141280 3.962162 3.490066 3.619568 6.293060 4.807917 2.441517 3.494984 4.511844 6.092876 6.880998 6.758489 6.520054 0.000000 4.115008 5.869521 4.549639 4.475912 2.232386 3.034903 2.868584 3.167807 2.763714 4.360473 5.347716 5.117658 3.511023 1.098684 3.699090 4.994962 4.705725 3.964536 2.139681 3.489926 5.509480 5.942061 2.612437 3.924240 2.940504 5.080687 6.240703 5.828190 6.167895 4.831753 4.414683 0.000000 4.641519 2.598455 9.172768 5.036274 5.446811 4.770455 5.741730 3.418105 3.918264 2.200273 2.874342 4.391709 6.271880 6.213002 3.453995 1.095941 2.153505 7.433662 7.371567 7.999034 5.120843 3.654226 5.237255 5.905257 6.757761 5.087045 2.948015 2.882047 5.052665 4.811811 6.123259 6.012479 0.000000 4.234060 6.984881 2.645311 6.964549 3.540371 5.876271 4.505116 5.773259 4.596401 6.953299 8.159984 8.145254 2.154072 3.961172 4.890822 7.144263 6.261796 1.096244 3.500245 2.201865 4.361864 7.352230 6.394842 4.422271 4.670764 6.775077 8.480478 9.053452 8.993701 8.494946 2.499005 5.059714 8.162613 0.000000 4.789975 7.241225 2.645861 6.709586 3.545396 5.282717 4.531354 5.395784 4.528809 6.635544 7.760771 7.541805 3.957582 2.153216 5.096468 7.029015 6.350843 3.499958 1.096293 2.201298 5.987184 7.022766 4.976836 5.387340 4.292478 7.169746 8.580012 8.278495 8.565426 7.291330 5.057315 2.495506 8.060540 4.383805 0.000000 2.065226 3.883673 5.355151 7.855274 4.751764 6.735152 6.187716 5.651774 4.363107 6.133178 7.619898 8.398728 4.149261 5.235903 3.333354 5.431729 4.070351 4.206411 5.260759 4.794161 1.100287 3.950054 7.291789 6.247066 6.944060 7.698215 7.834537 8.217490 9.334838 8.784675 4.194180 5.944563 6.109558 4.299567 5.980729 0.000000 2.130443 3.756318 5.605512 6.607610 3.955227 5.689477 5.105764 4.685573 3.539615 5.171645 6.540469 7.249509 3.235867 4.923502 2.778133 4.664543 3.547886 3.738772 5.253600 4.780709 1.106352 4.445373 6.455133 4.913818 5.968883 6.278603 6.601985 7.298230 8.086724 7.806556 2.870993 5.683297 5.402660 3.837638 6.194094 1.804971 0.000000 2.142213 2.389634 6.734239 7.213522 4.908046 6.303296 6.112956 4.991123 3.996817 5.080867 6.489886 7.511861 4.637149 5.666107 2.723173 4.128808 2.846966 5.181079 6.100131 5.925946 1.104372 2.941168 6.957041 6.093899 7.057907 6.998777 6.560641 7.020170 8.371841 7.996502 4.442778 6.180453 4.613323 5.435781 6.891889 1.815685 1.811815 0.000000 3.911920 2.068561 8.590056 8.392214 6.661261 7.488501 7.830292 6.010282 5.403200 5.619957 6.881270 8.171412 6.983227 6.956350 4.061405 4.316902 3.331667 7.538593 7.490144 7.815160 3.936621 1.100644 7.812220 8.130208 8.751590 8.466639 7.125248 6.914622 9.051337 8.381314 7.074432 7.014859 4.293866 8.047071 7.960340 4.240456 4.898373 3.179387 0.000000 3.806430 2.132161 8.257353 7.332003 5.929734 6.401344 6.970418 4.992260 4.616707 4.577352 5.778149 6.980055 6.620833 6.032914 3.536544 3.452081 2.747712 7.280968 6.728343 7.376014 4.452514 1.106562 6.531495 7.456801 7.825725 7.598439 6.247435 5.671038 7.906648 7.008497 6.878241 5.841498 3.520012 8.000853 7.102638 4.922328 5.357919 3.979909 1.807222 0.000000 2.447418 2.143231 6.854480 7.452228 5.170770 6.332906 6.490211 4.971254 4.114737 4.981023 6.418249 7.460878 5.522249 5.281066 2.841552 3.967560 2.716416 5.963720 5.716456 6.085563 2.973789 1.105030 6.579105 6.912900 7.313143 7.610509 6.853494 6.601532 8.453681 7.586106 5.816073 5.395320 4.389194 6.560520 6.157973 3.221937 4.011274 2.721111 1.812659 1.810142 0.000000 C18H19NO3 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 0 278.1974999999998 AuxInfo=1/0/N:22,21,18,19,11,13,14,12,16,7,10,20,6,17,8,9,15,5,4,3,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:41OOO1NCCCC3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s5s8;s8;s10;s4s11;s5;s5;s1s9;s10;s2s15s16;s13;s14;s3s18s19;s1;s2;s6;s7;s7;s4;s11;s11;s12;s12;s13;s14;s16;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3654327 0.2540236 0.1661692 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= 14535 NPrTT= 74439 LenC2= 13042 LenP2D= 42020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.22D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 252 252 252 252 252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -976.099127624014 -976.100203748074 -0.001076124060 -976.241544480102 -0.141340732029 -975.848233812485 0.393310667617 -976.371357294904 -0.523123482419 -976.389621919598 -0.018264624694 -976.396535769611 -0.006913850013 -976.396883675252 -0.000347905641 -976.396913866530 -0.000030191278 -976.396922069621 -0.000008203091 -976.396949299002 -0.000027229381 -976.396949697114 -0.000000398113 -976.396949657201 0.000000039913 -976.396949953683 -0.000000296482 -976.396950037544 -0.000000083861 -976.396950040698 -0.000000003154 -976.396950040898 -0.000000000200 -976.396950040949 -0.000000000051 -976.396950040975 -0.000000000026 -976.396950041 19 9.716212881635e+02 -5.908529018017e+03 2.144148874295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863104. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 6.97D+02 1.43D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 3.21D+02 3.78D+00. 123 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.41D+00 1.15D-01. 123 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.40D-03 4.32D-03. 82 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.99D-07 3.18D-05. 8 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.22D-11 2.86D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 5.80D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 584 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.248 -12.014 207.376 -0.971 -2.340 142.120 579.253 -35.951 352.696 -20.140 -9.414 252.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4725.100S 2017-10-22T06:38:40.000+02:00 -18.78726 -18.78548 -18.73710 -13.99318 -9.97530 -9.96838 -9.96644 -9.94851 -9.94418 -9.94392 -9.94164 -9.93166 -9.92743 -9.92665 -9.92473 -9.92337 -9.91911 -9.91226 -9.91115 -9.91041 -9.90983 -9.90977 -0.96915 -0.94868 -0.92692 -0.85001 -0.80368 -0.77470 -0.73503 -0.70721 -0.69327 -0.68106 -0.66787 -0.64001 -0.63311 -0.60956 -0.57395 -0.56820 -0.55590 -0.54638 -0.52772 -0.51909 -0.47454 -0.46503 -0.45328 -0.44190 -0.43383 -0.41954 -0.41655 -0.41269 -0.41218 -0.40695 -0.40543 -0.39293 -0.38822 -0.38654 -0.38188 -0.37892 -0.36272 -0.35543 -0.34370 -0.34177 -0.33880 -0.33156 -0.32737 -0.32310 -0.31382 -0.30824 -0.30611 -0.29908 -0.28202 -0.25491 -0.24794 -0.23597 -0.22644 -0.21241 -0.20353 -0.18795 -0.18115 -0.09695 -0.05527 -0.04231 -0.02832 0.02539 0.05108 0.05341 0.06335 0.06989 0.08248 0.08690 0.09257 0.09585 0.10035 0.10887 0.11630 0.12108 0.12286 0.13420 0.13888 0.14370 0.14735 0.15059 0.15433 0.15705 0.16233 0.16520 0.16610 0.17215 0.17667 0.18039 0.18810 0.18942 0.19614 0.19712 0.20805 0.21293 0.21706 0.22702 0.23208 0.23428 0.23743 0.24544 0.25295 0.26225 0.26604 0.27313 0.28701 0.28856 0.29278 0.29963 0.30536 0.30715 0.31712 0.32352 0.32570 0.33380 0.33657 0.34252 0.35144 0.35774 0.36179 0.36587 0.37249 0.37669 0.37998 0.38879 0.39590 0.39705 0.41360 0.42215 0.42673 0.42938 0.43948 0.44515 0.44761 0.45695 0.46011 0.46756 0.47510 0.48274 0.49146 0.49608 0.49907 0.50952 0.52391 0.53619 0.54693 0.55346 0.57018 0.58358 0.58646 0.59304 0.60185 0.61212 0.62542 0.64510 0.65078 0.65932 0.67369 0.71660 0.72535 0.73823 0.74493 0.75761 0.78553 0.79587 0.80463 0.81697 0.83887 0.84717 0.85079 0.86812 0.87511 0.88098 0.89567 0.90445 0.92112 0.92692 0.93373 0.94930 0.96519 0.97408 0.97670 0.98970 0.99994 1.01949 1.03109 1.04020 1.05197 1.07948 1.08713 1.09457 1.11231 1.12692 1.12979 1.13752 1.15239 1.15680 1.16863 1.17989 1.19103 1.20522 1.22240 1.23702 1.26235 1.27245 1.30474 1.34452 1.38835 1.41969 1.46778 1.50426 1.60550 1.70093 1.74019 1.77530 22.28133 22.40363 22.51309 22.52773 22.53487 22.54215 22.54711 22.57523 22.59385 22.62283 22.64853 22.68153 22.68370 22.71416 22.72308 22.73760 22.75993 22.85283 31.52395 41.55119 41.56609 41.57591 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 O O O N 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 -0.277674 -0.306434 -0.245042 -0.258495 0.098320 -0.246963 -0.566153 -0.019699 0.220645 0.411097 -0.532471 -0.474053 -0.243478 -0.153810 -0.019742 -0.575881 0.228406 -0.337109 -0.349673 0.163321 -0.524969 -0.529802 0.251842 0.227970 0.258489 0.241916 0.222486 0.224457 0.234385 0.223268 0.233870 0.242920 0.259632 0.250801 0.249942 0.235622 0.217502 0.256187 0.229826 0.222481 0.256064 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 C C C C C C C C C C C C C C C C C C -0.277674 -0.306434 -0.245042 -0.016579 0.098320 0.004878 -0.079695 -0.019699 0.220645 0.411097 -0.085527 -0.016400 -0.009608 0.089110 -0.019742 -0.316248 0.228406 -0.086308 -0.099730 0.163321 0.184343 0.178569 0.00000 2.27482730e+00 4.29487000e-01 -3.85067399e-01 2.84248474e+02 -1.20138653e+01 2.07376304e+02 -9.71246234e-01 -2.33956542e+00 1.42120309e+02 -8.3919 -0.6406 -0.0010 -0.0009 -0.0008 7.3667 33.0696 43.1880 68.8694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0231 43.1324 68.8580 69.9992 94.4270 112.7863 120.9036 144.1352 152.2293 166.0513 176.2840 208.8751 227.1227 239.9499 255.9827 273.1073 278.0932 301.7295 334.8357 357.7797 387.0066 404.6680 413.9931 438.1046 457.6854 494.3193 514.5994 536.6180 542.9344 570.3440 582.4590 599.1510 648.8800 665.1998 678.5290 693.2276 757.0115 763.0707 770.9078 781.7739 792.5888 805.6184 852.7591 864.0697 893.5105 894.1606 916.3608 928.4162 942.9781 961.5931 968.0575 994.3461 1002.4150 1004.5724 1025.5915 1040.6497 1064.8410 1084.6636 1097.7179 1111.9150 1113.2572 1124.8829 1148.7559 1154.0299 1156.1115 1178.5574 1185.7504 1194.3402 1204.9590 1226.4840 1248.4448 1268.3977 1278.2203 1283.6220 1305.2632 1317.2787 1337.1820 1355.2313 1367.4054 1371.3637 1380.7451 1398.2597 1418.9998 1434.3485 1441.3399 1448.8414 1455.7667 1457.0774 1457.5360 1458.8270 1464.4581 1475.8862 1486.2886 1559.0166 1589.9004 1605.8912 1613.3649 1656.1804 2951.3936 2965.1425 2970.8618 2974.0459 2992.9087 2993.4866 3017.1140 3063.2718 3067.5697 3072.0562 3090.8439 3093.8045 3103.7252 3120.9006 3125.3043 3142.2687 3147.4318 3151.5938 3389.6525 7.7010 4.4081 3.5692 3.5956 2.8012 3.1437 3.1452 3.0563 1.2051 1.1196 3.1003 3.9697 3.1760 4.7862 3.5357 3.3939 5.0636 3.5552 4.1830 4.2961 5.9249 2.9296 5.4763 4.1468 3.7998 3.1330 3.5461 3.5669 3.6702 5.0895 5.5615 4.3543 2.7371 4.2322 3.3181 3.1946 2.7780 6.2963 2.6701 3.0112 1.8413 4.5343 2.0708 2.0739 3.8715 1.6229 2.7631 3.2580 3.2584 4.7377 2.6047 1.3208 1.7774 2.4458 2.0329 5.0882 2.4122 2.5130 2.1821 1.2537 1.2601 2.8736 1.3610 1.4046 1.2660 1.1684 1.4396 2.6920 1.5025 1.3861 1.9308 1.7372 2.1699 1.8848 1.8472 1.4963 1.5188 1.2762 3.5915 1.9343 2.4506 3.1797 1.2948 1.1760 1.3950 1.2383 1.2279 1.1444 1.0788 1.1249 1.6384 1.0593 1.0523 8.4582 9.2430 8.3529 8.3496 6.9958 1.0826 1.0610 1.0308 1.0311 1.0671 1.0655 1.0939 1.1036 1.1042 1.1036 1.0899 1.0964 1.0874 1.1026 1.1031 1.0916 1.0961 1.0979 1.0739 0.0049 0.0048 0.0100 0.0104 0.0147 0.0236 0.0271 0.0374 0.0165 0.0182 0.0568 0.1020 0.0965 0.1624 0.1365 0.1491 0.2307 0.1907 0.2763 0.3240 0.5228 0.2827 0.5530 0.4689 0.4690 0.4511 0.5533 0.6052 0.6374 0.9754 1.1117 0.9210 0.6790 1.1034 0.9001 0.9045 0.9380 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