Gaussian 09 GINC-KIMIK2152 CBGUSER 000157713 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.21039999999977 0 1 AuxInfo=1/0/N:24,26,19,17,15,16,22,23,11,12,20,21,7,25,9,14,18,8,13,10,6,5,3,2,4,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,20.3,21.1,22.1,23.1/rA:46OOO1OO1O1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s3s8;s9;s9;s1s5;s13;s11;s12;s15s16;s4s14;s2;s14;s18;s20;s21s22;s19;s4s6;s25;s7;s7;s8;s11;s12;s15;s16;s17;s20;s19;s19;s21;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13146.inp" -scrdir="/scratch/" chk=000157713.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000157713 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 5 6 7 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 22 22 23 24 24 24 25 26 26 26 8 13 10 19 10 18 25 13 25 8 9 27 28 10 29 11 12 15 30 16 31 14 18 20 17 32 17 33 34 21 24 36 37 22 35 23 38 23 39 40 41 42 43 26 44 45 46 1.4219 1.3616 1.3656 1.431 1.2241 1.363 1.4037 1.2213 1.2238 1.5303 1.51 1.0983 1.0974 1.5166 1.0979 1.395 1.3949 1.3948 1.0868 1.3948 1.0868 1.4847 1.395 1.3949 1.3949 1.0862 1.3947 1.0861 1.0861 1.395 1.5139 1.0956 1.0957 1.3948 1.0868 1.3949 1.0866 1.3947 1.0861 1.0861 1.0937 1.095 1.095 1.5001 1.0928 1.0937 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 18 8 8 8 9 9 27 1 1 1 7 7 10 7 7 11 2 2 3 9 9 15 9 9 16 1 1 5 13 13 18 11 11 17 12 12 17 15 15 16 4 4 14 2 2 2 24 24 36 14 14 22 18 18 23 20 20 23 21 21 22 19 19 19 41 41 42 4 4 6 25 25 25 44 44 45 1 2 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 13 19 25 9 27 28 27 28 28 7 10 29 10 29 29 11 12 12 3 8 8 15 30 30 16 31 31 5 14 14 18 20 20 17 32 32 17 33 33 16 34 34 14 21 21 24 36 37 36 37 37 22 35 35 23 38 38 23 39 39 22 40 40 41 42 43 42 43 43 6 26 26 44 45 46 45 46 46 116.0477 115.5508 114.0488 112.0717 110.2954 111.4031 109.0452 108.2067 105.5774 108.8143 107.6476 111.0173 110.8582 110.4809 107.9901 120.0102 119.9991 119.9906 125.7721 109.5887 124.6288 119.9979 120.7111 119.291 120.0057 120.667 119.3271 125.9782 110.754 123.2678 120.8817 119.1277 119.9906 120.0045 119.9947 120.0009 120.0026 120.0031 119.9943 119.9988 119.9967 120.0045 120.8828 119.1192 119.998 109.0109 109.4705 109.4569 109.751 109.7403 109.397 120.0071 121.7104 118.2776 119.9996 120.4233 119.5771 120.0022 120.0174 119.9802 120.0026 120.0001 119.9972 110.9612 110.5927 110.6003 108.8497 108.8488 106.8743 125.831 109.9572 124.2116 109.697 109.3717 109.7384 108.6311 110.6845 108.6888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 19 19 10 10 10 25 25 18 18 9 9 9 27 27 27 28 28 28 8 8 27 27 28 28 1 1 7 7 29 29 7 7 12 12 7 7 11 11 9 9 30 30 9 9 31 31 1 1 5 5 13 13 20 20 13 13 18 18 11 11 32 32 12 12 33 33 4 4 14 14 2 2 2 36 36 36 37 37 37 14 14 35 35 18 18 38 38 20 20 39 39 4 4 4 6 6 6 1 1 1 1 1 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 8 8 8 13 13 10 10 19 19 19 18 18 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 20 20 20 20 17 17 17 17 17 17 17 17 21 21 21 21 24 24 24 24 24 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 7 10 29 5 14 3 8 24 36 37 14 21 6 26 1 10 29 1 10 29 1 10 29 11 12 11 12 11 12 2 3 2 3 2 3 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 18 20 18 20 4 21 4 21 22 35 22 35 16 34 16 34 15 34 15 34 23 38 23 38 41 42 43 41 42 43 41 42 43 23 39 23 39 22 40 22 40 21 40 21 40 44 45 46 44 45 46 152.3792 -87.4141 30.5834 0.0078 -179.9391 0.0112 -178.8534 179.9987 59.938 -59.9619 -89.9335 90.0018 -0.1138 179.9984 -79.6579 162.1419 42.4636 42.0361 -76.1641 164.1576 158.9387 40.7385 -78.9398 89.993 -89.9728 -32.4147 147.6194 -146.7834 33.2507 175.7394 -3.141 -65.3542 115.7654 55.8046 -123.0759 -179.9855 -0.0881 -0.0196 179.8778 179.9859 0.1243 0.02 -179.8415 0.0113 179.9435 -179.8875 0.0447 -0.0122 -179.9547 179.8512 -0.0913 149.8839 -30.0508 -30.0647 150.0006 -0.012 -179.9467 179.9222 -0.0125 179.9402 -0.8821 0.0049 179.1826 -0.0034 179.9625 -179.9357 0.0303 0.0039 -179.9621 179.9464 -0.0196 -179.9177 0.1103 0.0182 -179.9539 179.973 59.0733 -59.1234 -60.1396 178.9607 60.7641 60.1087 -60.791 -178.9876 -0.0028 179.8165 -179.2086 0.6107 -0.0161 -179.9587 179.9562 0.0136 0.0085 179.951 -179.8109 0.1317 -60.6034 -179.6527 61.2026 119.5065 0.4572 -118.6875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 16286 LenP2D= 49539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.31D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00093 0.00180 0.00401 0.00582 0.00636 0.00974 0.01288 0.01524 0.01573 0.01746 0.01936 0.02142 0.02148 0.02152 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02160 0.02165 0.02185 0.02210 0.02383 0.04058 0.04201 0.04400 0.05124 0.05234 0.05412 0.05494 0.05567 0.05685 0.05751 0.05825 0.07120 0.07556 0.08114 0.08639 0.09273 0.11152 0.12828 0.13569 0.15255 0.15844 0.15992 0.15996 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16005 0.16016 0.16055 0.16164 0.16701 0.17381 0.18342 0.19817 0.21781 0.21986 0.22003 0.22014 0.22269 0.22515 0.22935 0.23557 0.24469 0.24880 0.25014 0.25059 0.25166 0.25323 0.25442 0.25737 0.26200 0.27230 0.29486 0.30657 0.31084 0.31811 0.32510 0.33359 0.33880 0.33954 0.33995 0.34165 0.34194 0.34242 0.34267 0.34409 0.34426 0.34533 0.34547 0.34696 0.35184 0.35195 0.35221 0.35262 0.35264 0.35264 0.35266 0.35284 0.35681 0.38684 0.41654 0.42185 0.42393 0.42518 0.43692 0.44751 0.46293 0.46405 0.46484 0.46486 0.46562 0.46757 0.48487 0.50743 0.51458 0.52533 0.55162 0.90781 0.93501 0.97123 RFO step: Lambda=-3.08994054D-09. 1 2 0.00121768 0.00000036 0.00000017 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.78599 2.65923 2.63045 2.83296 2.35700 2.67898 2.71064 2.37155 2.34417 2.92790 2.87643 2.09015 2.08702 2.90822 2.08767 2.68075 2.68056 2.66904 2.07044 2.67105 2.07387 2.81234 2.69400 2.68794 2.67277 2.07076 2.67141 2.07099 2.07071 2.66244 2.88061 2.08751 2.08809 2.65936 2.06454 2.66441 2.06715 2.67413 2.06853 2.06969 2.08860 2.08524 2.08472 2.84335 2.08800 2.07800 2.08203 2.02130 2.02553 2.09293 1.97186 1.88070 1.86664 1.93905 1.92087 1.88101 1.86946 1.90104 1.91231 1.95610 1.93686 1.88765 2.11427 2.09813 2.07070 2.17000 1.90048 2.21258 2.10626 2.08353 2.09334 2.10888 2.08521 2.08909 2.12275 1.94243 2.21800 2.12766 2.09607 2.05830 2.09843 2.09067 2.09407 2.09529 2.09258 2.09532 2.08682 2.09817 2.09820 2.14330 2.02621 2.11182 1.86406 1.88318 1.88801 1.96738 1.96816 1.88969 2.11689 2.06109 2.10503 2.09527 2.06703 2.12088 2.09079 2.09339 2.09897 2.09326 2.08921 2.10071 1.91432 1.93859 1.93576 1.89001 1.89081 1.89308 2.14055 1.90285 2.23973 1.87719 1.92200 1.93827 1.90982 1.88271 1.93243 2.83422 -1.32985 0.73183 -0.05733 3.07950 0.01640 -3.14073 3.13968 1.02023 -1.02046 -1.09720 2.10911 -0.23252 2.91898 -1.25101 2.94814 0.83568 0.89779 -1.18624 2.98448 2.91606 0.83203 -1.28043 1.39136 -1.73628 -0.72473 2.43081 -2.80670 0.34883 2.99305 -0.16456 -1.22473 1.90085 0.91590 -2.24172 -3.12529 0.00469 0.00257 3.13255 3.12570 -0.01854 -0.00230 3.13666 -0.00145 3.13578 -3.13137 0.00587 0.00090 3.14038 -3.13804 0.00143 3.01217 -0.18200 -0.13450 2.95451 0.00957 3.08335 -3.08053 -0.00676 -3.08779 0.03346 0.00328 3.12453 0.00001 3.14075 -3.13722 0.00352 0.00026 -3.14048 -3.13921 0.00323 3.08122 -0.06092 0.00309 -3.13905 -3.13323 1.06130 -1.04537 -1.06805 3.12649 1.01981 1.07839 -1.01026 -3.11694 0.00384 3.13645 -3.11690 0.01571 0.00420 -3.13963 -3.13682 0.00252 -0.00763 3.13623 -3.14021 0.00364 -1.35139 2.85189 0.70494 1.80083 -0.27907 -2.42602 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00002 -0.00009 -0.00005 0.00011 0.00011 0.00011 0.00011 0.00010 0.00010 0.00011 0.00011 0.00011 0.00007 0.00009 0.00008 0.00010 0.00007 0.00009 -0.00019 -0.00024 -0.00020 -0.00025 -0.00020 -0.00025 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00005 0.00005 0.00004 0.00004 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00008 0.00007 0.00007 0.00012 0.00012 0.00012 -0.00004 0.00000 -0.00003 0.00003 0.00000 0.00004 -0.00012 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00077 0.00080 0.00076 0.00079 -0.00048 -0.00058 -0.00050 -0.00060 -0.00054 -0.00064 0.00003 0.00006 0.00000 0.00003 -0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00032 0.00033 0.00031 0.00031 -0.00002 -0.00003 -0.00003 -0.00004 0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00004 0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00034 0.00032 0.00035 0.00035 0.00032 0.00035 2.78595 2.65923 2.63042 2.83298 2.35701 2.67903 2.71051 2.37154 2.34420 2.92789 2.87644 2.09014 2.08703 2.90824 2.08767 2.68074 2.68056 2.66904 2.07045 2.67104 2.07387 2.81235 2.69398 2.68794 2.67277 2.07076 2.67142 2.07099 2.07071 2.66243 2.88061 2.08751 2.08809 2.65937 2.06453 2.66441 2.06714 2.67413 2.06853 2.06969 2.08860 2.08524 2.08472 2.84336 2.08800 2.07799 2.08203 2.02128 2.02552 2.09293 1.97184 1.88071 1.86665 1.93903 1.92088 1.88102 1.86943 1.90110 1.91233 1.95605 1.93686 1.88765 2.11426 2.09814 2.07070 2.17002 1.90049 2.21256 2.10627 2.08353 2.09333 2.10887 2.08522 2.08909 2.12273 1.94244 2.21800 2.12766 2.09610 2.05828 2.09842 2.09068 2.09407 2.09529 2.09258 2.09532 2.08682 2.09817 2.09820 2.14328 2.02621 2.11185 1.86405 1.88316 1.88800 1.96739 1.96816 1.88970 2.11690 2.06109 2.10502 2.09526 2.06704 2.12088 2.09080 2.09338 2.09897 2.09325 2.08922 2.10072 1.91432 1.93859 1.93577 1.89001 1.89081 1.89308 2.14058 1.90288 2.23967 1.87722 1.92198 1.93827 1.90984 1.88270 1.93242 2.83476 -1.32936 0.73238 -0.05727 3.07954 0.01642 -3.14081 3.13967 1.02022 -1.02047 -1.09742 2.10890 -0.23250 2.91900 -1.25081 2.94831 0.83589 0.89797 -1.18610 2.98467 2.91626 0.83219 -1.28023 1.39212 -1.73550 -0.72396 2.43160 -2.80594 0.34963 2.99257 -0.16514 -1.22523 1.90024 0.91536 -2.24235 -3.12526 0.00475 0.00257 3.13258 3.12567 -0.01858 -0.00230 3.13664 -0.00146 3.13580 -3.13140 0.00586 0.00091 3.14037 -3.13803 0.00144 3.01250 -0.18167 -0.13420 2.95482 0.00955 3.08331 -3.08056 -0.00680 -3.08778 0.03348 0.00329 3.12456 0.00002 3.14076 -3.13723 0.00351 0.00026 -3.14048 -3.13921 0.00324 3.08125 -0.06091 0.00313 -3.13902 -3.13328 1.06126 -1.04541 -1.06810 3.12644 1.01976 1.07836 -1.01029 -3.11696 0.00385 3.13647 -3.11690 0.01572 0.00419 -3.13964 -3.13682 0.00253 -0.00764 3.13620 -3.14023 0.00361 -1.35105 2.85221 0.70529 1.80118 -0.27875 -2.42567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000003 0.005125 0.001218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.712859e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 5 6 7 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 22 22 23 24 24 24 25 26 26 26 8 13 10 19 10 18 25 13 25 8 9 27 28 10 29 11 12 15 30 16 31 14 18 20 17 32 17 33 34 21 24 36 37 22 35 23 38 23 39 40 41 42 43 26 44 45 46 1.4743 1.4072 1.392 1.4991 1.2473 1.4177 1.4344 1.255 1.2405 1.5494 1.5221 1.1061 1.1044 1.539 1.1047 1.4186 1.4185 1.4124 1.0956 1.4135 1.0974 1.4882 1.4256 1.4224 1.4144 1.0958 1.4137 1.0959 1.0958 1.4089 1.5244 1.1047 1.105 1.4073 1.0925 1.4099 1.0939 1.4151 1.0946 1.0952 1.1052 1.1035 1.1032 1.5046 1.1049 1.0996 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 18 8 8 8 9 9 27 1 1 1 7 7 10 7 7 11 2 2 3 9 9 15 9 9 16 1 1 5 13 13 18 11 11 17 12 12 17 15 15 16 4 4 14 2 2 2 24 24 36 14 14 22 18 18 23 20 20 23 21 21 22 19 19 19 41 41 42 4 4 6 25 25 25 44 44 45 1 2 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 13 19 25 9 27 28 27 28 28 7 10 29 10 29 29 11 12 12 3 8 8 15 30 30 16 31 31 5 14 14 18 20 20 17 32 32 17 33 33 16 34 34 14 21 21 24 36 37 36 37 37 22 35 35 23 38 38 23 39 39 22 40 40 41 42 43 42 43 43 6 26 26 44 45 46 45 46 46 115.8121 116.0542 119.9162 112.9792 107.756 106.9505 111.0992 110.0576 107.774 107.1121 108.9217 109.5672 112.0761 110.9741 108.1543 121.1389 120.2141 118.6424 124.3321 108.8897 126.7714 120.6798 119.3775 119.9394 120.8298 119.4738 119.6962 121.6247 111.2929 127.0818 121.9062 120.0962 117.9318 120.2311 119.7868 119.9816 120.051 119.8959 120.053 119.5657 120.2163 120.218 122.8022 116.0936 120.9985 106.8025 107.898 108.1752 112.7224 112.7671 108.2714 121.2891 118.0915 120.6091 120.0504 118.4321 121.5175 119.7935 119.9423 120.2622 119.9348 119.7031 120.3619 109.6823 111.0733 110.911 108.2897 108.3355 108.4655 122.6446 109.0254 128.3272 107.5552 110.1225 111.0547 109.4245 107.8712 110.72 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 8 8 19 19 10 10 10 25 25 18 18 9 9 9 27 27 27 28 28 28 8 8 27 27 28 28 1 1 7 7 29 29 7 7 12 12 7 7 11 11 9 9 30 30 9 9 31 31 1 1 5 5 13 13 20 20 13 13 18 18 11 11 32 32 12 12 33 33 4 4 14 14 2 2 2 36 36 36 37 37 37 14 14 35 35 18 18 38 38 20 20 39 39 4 4 4 6 6 1 1 1 1 1 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 8 8 8 13 13 10 10 19 19 19 18 18 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 20 20 20 20 17 17 17 17 17 17 17 17 21 21 21 21 24 24 24 24 24 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 7 10 29 5 14 3 8 24 36 37 14 21 6 26 1 10 29 1 10 29 1 10 29 11 12 11 12 11 12 2 3 2 3 2 3 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 18 20 18 20 4 21 4 21 22 35 22 35 16 34 16 34 15 34 15 34 23 38 23 38 41 42 43 41 42 43 41 42 43 23 39 23 39 22 40 22 40 21 40 21 40 44 45 46 44 45 162.3889 -76.1951 41.9307 -3.2847 176.4423 0.9398 -179.9505 179.8903 58.4551 -58.4678 -62.8652 120.8431 -13.3224 167.2452 -71.6776 168.9159 47.8809 51.4398 -67.9667 170.9984 167.0781 47.6716 -73.3634 79.7192 -99.4818 -41.5239 139.275 -160.8122 19.9868 171.4891 -9.4287 -70.1718 108.9104 52.477 -128.4409 -179.0661 0.2687 0.1472 179.482 179.0893 -1.0621 -0.1315 179.7171 -0.0833 179.6672 -179.4144 0.3362 0.0516 179.9305 -179.7967 0.0822 172.5849 -10.4279 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 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0.000000 3.729357 6.690358 5.252371 1.417657 3.009307 2.828856 6.132278 4.977311 6.373891 5.488160 5.945827 7.411971 2.547517 1.425601 6.652431 7.993096 7.653621 0.000000 4.898786 1.499136 2.772103 7.600774 5.011961 7.971374 4.397726 3.788371 5.754710 2.453180 6.880476 6.175140 5.351948 6.633288 8.137405 7.551163 8.434953 7.600911 0.000000 2.723497 6.161626 4.517868 3.763976 3.699847 4.404522 4.876615 4.187848 5.190993 4.803695 4.584256 6.491579 2.522109 1.422396 5.491175 7.164455 6.735405 2.440336 7.155168 0.000000 4.853486 7.966741 6.337675 2.398285 4.410237 3.801721 7.241510 6.207746 7.427423 6.702463 6.809037 8.529571 3.838169 2.467022 7.417298 9.025940 8.521899 1.408902 8.831687 2.817926 0.000000 4.129122 7.527359 5.743753 4.235943 4.908569 5.085404 6.210741 5.592783 6.436749 6.153781 5.654017 7.739091 3.821512 2.466338 6.391075 8.296569 7.702822 2.821629 8.450986 1.407275 2.445747 0.000000 5.015009 8.333645 6.548549 3.702925 5.194295 4.836555 7.277785 6.466796 7.457804 6.987279 6.687143 8.676998 4.336129 2.849158 7.305188 9.165400 8.547715 2.441812 9.211252 2.441694 1.409944 1.415088 0.000000 6.083216 2.427395 4.259044 8.761999 6.096003 8.896766 5.176798 4.792767 6.367407 3.721751 7.644617 6.467358 6.562509 7.932189 8.789653 7.787446 8.857253 8.876366 1.524352 8.513354 10.163427 9.847594 10.602905 0.000000 4.499109 6.706476 6.022923 1.434407 2.754713 1.240483 6.516308 5.241753 6.539283 5.870555 6.361564 7.170297 3.202548 3.172338 6.837271 7.597891 7.444571 2.468931 7.675802 4.508835 3.512452 5.157313 4.752824 8.656743 0.000000 5.495274 6.971461 6.526453 2.393445 3.354564 2.473401 7.333044 5.955666 7.454415 6.357566 7.490092 7.921888 4.199036 4.437885 7.981415 8.389814 8.419962 3.724203 7.766789 5.834054 4.716049 6.515271 6.043755 8.603584 1.504634 0.000000 2.574727 3.528646 3.441134 6.935815 4.678510 6.652089 1.106060 2.160825 2.180003 2.844814 2.775986 3.379834 3.972371 4.810160 4.148953 4.577528 4.888121 6.216985 4.715708 4.584181 7.186113 5.827403 7.023878 5.645320 6.997700 7.922767 0.000000 3.364042 2.600591 3.716777 7.462262 4.820897 6.943656 1.104405 2.148959 2.165576 2.668743 3.445341 2.650576 4.555532 5.752893 4.611979 4.054046 4.858807 7.052294 3.876615 5.900057 8.215417 7.247268 8.302666 4.407831 7.267093 7.925889 1.785738 0.000000 2.117767 2.568868 3.212517 5.159241 2.445873 4.584480 2.201455 1.104749 2.745121 2.156001 3.591098 3.298106 2.600609 4.032614 4.635278 4.413898 4.983104 5.065095 4.005091 4.746686 6.391386 6.140647 6.848909 4.786359 4.794960 5.351204 3.086782 2.587377 0.000000 2.754061 5.551234 5.164106 6.234414 4.767217 5.452746 2.765192 3.321463 2.176633 4.644574 1.095631 3.433204 3.798258 4.084159 2.177129 3.918635 3.442530 5.337042 6.919316 3.674703 6.077723 4.680505 5.804366 7.866562 6.160341 7.397039 2.623101 3.796247 3.821229 0.000000 4.683040 4.296916 5.790363 8.193417 5.699494 6.987816 2.748205 3.613775 2.179078 4.596808 3.435579 1.097444 5.632414 6.833202 3.916791 2.176962 3.441151 7.966553 5.616843 7.152776 9.167047 8.465793 9.391329 5.690014 7.589174 8.170804 3.672961 2.407660 3.328996 4.341258 0.000000 4.915365 7.559870 7.520086 7.420325 6.395951 5.964754 4.735864 5.363683 3.449490 6.846787 2.175627 3.915141 5.615362 5.739909 1.095800 3.437993 2.179500 6.656037 9.019948 5.450870 7.232856 6.136182 7.002945 9.760372 7.010045 8.262396 4.870825 5.574428 5.463922 2.503577 5.012581 0.000000 6.205614 6.691398 7.962856 9.126493 7.115821 7.391732 4.726842 5.548774 3.452379 6.813620 3.918945 2.177857 6.987024 7.934734 3.438706 1.095922 2.179721 8.903662 8.062362 8.209446 9.970584 9.351549 10.177074 8.106478 8.291016 8.957907 5.509938 4.739421 5.129485 5.014547 2.503369 4.346313 0.000000 6.302794 8.017334 8.665159 8.795097 7.413472 6.932828 5.466109 6.225386 3.944109 7.710228 3.444252 3.443118 6.987537 7.495340 2.181995 2.181365 1.095771 8.353660 9.492158 7.533783 9.145191 8.397806 9.169093 9.867076 8.036848 9.004997 5.964868 5.933871 5.983417 4.347965 4.347030 2.513432 2.513982 0.000000 2.316187 5.668106 4.102247 4.649952 3.949723 5.056687 4.107341 3.682268 4.501909 4.324085 3.938487 5.876263 2.702835 2.163389 4.989400 6.630262 6.258989 3.424452 6.692104 1.092505 3.910221 2.177077 3.436870 8.029356 5.256434 6.538538 3.654367 5.128640 4.425276 2.957055 6.529063 5.037557 7.700259 7.124530 0.000000 5.015053 2.117918 2.716916 7.082997 4.696745 7.691499 5.024547 4.107944 6.355687 2.701095 7.379000 6.845424 5.183957 6.403452 8.635339 8.185024 8.996553 7.210000 1.104665 7.053687 8.427221 8.294671 8.913113 2.201092 7.235110 7.194655 5.343662 4.680818 4.241884 7.338643 6.358769 9.463145 8.722995 10.042572 6.742919 0.000000 5.093507 2.121736 2.709526 8.055818 5.562784 8.565172 4.523288 4.113388 5.986739 2.705682 7.044674 6.546751 5.690594 6.841227 8.368776 7.955159 8.772828 7.889986 1.104968 7.161721 9.026157 8.396650 9.253276 2.201874 8.279950 8.496418 4.585589 4.019696 4.585108 6.973983 6.052304 9.210035 8.532538 9.854195 6.600853 1.790702 0.000000 5.827413 8.794501 7.206013 2.573041 5.073882 4.076627 8.224865 7.124120 8.378987 7.579707 7.768977 9.415714 4.701771 3.444721 8.295964 9.858288 9.342964 2.156190 9.609905 3.911515 1.093886 3.447530 2.190217 10.914414 3.648249 4.654356 8.226225 9.176985 7.209341 7.088216 10.037967 8.080613 10.761397 9.907348 5.003676 9.122309 9.858027 0.000000 4.746514 8.093623 6.270866 5.330224 5.847480 6.089645 6.572400 6.168742 6.782498 6.716664 5.909705 8.128526 4.692487 3.454245 6.618398 8.661262 7.994051 3.916238 8.996073 2.171715 3.439149 1.094617 2.182177 10.403741 6.232268 7.604073 6.031934 7.605430 6.829101 4.860747 8.893810 6.273893 9.741084 8.665797 2.509964 8.918797 8.827064 4.358335 0.000000 6.079269 9.396479 7.547246 4.569056 6.271855 5.715984 8.296199 7.538328 8.441322 8.039394 7.590463 9.668228 5.431195 3.944375 8.128612 10.099915 9.398128 3.431969 10.240342 3.436653 2.172053 2.183755 1.095233 11.651876 5.629860 6.875366 7.985607 9.331106 7.938417 6.678395 10.417192 7.721085 11.116044 9.959237 4.347347 9.925805 10.240561 2.524548 2.520328 0.000000 7.005563 3.399737 4.904520 9.488624 6.930890 9.791912 6.197504 5.785735 7.437087 4.583226 8.698059 7.558814 7.423731 8.743141 9.868810 8.880985 9.955061 9.637088 2.163351 9.315107 10.892230 10.608413 11.335948 1.105241 9.459222 9.318861 6.577759 5.432799 5.822370 8.871867 6.768496 10.829055 9.182750 10.967069 8.848977 2.548936 2.553532 11.612713 11.151947 12.362237 0.000000 6.258069 2.687358 4.679943 9.358816 6.601256 9.313255 4.928588 4.883862 6.050415 4.006344 7.387344 6.040583 6.937630 8.313564 8.490954 7.349012 8.479365 9.367043 2.179651 8.778631 10.646595 10.131639 10.993043 1.103459 9.205766 9.267578 5.377602 4.002244 4.937840 7.688156 5.192134 9.496617 7.615917 9.476569 8.183044 3.115877 2.549376 11.458899 10.613170 12.044207 1.790153 0.000000 6.186466 2.677189 4.679561 8.529400 5.882617 8.508571 5.383754 4.870815 6.406392 3.996601 7.697582 6.353444 6.520996 7.950123 8.744225 7.587528 8.700858 8.795210 2.177403 8.683757 10.137340 10.040618 10.701806 1.103185 8.271426 8.084522 6.029435 4.657512 4.611624 8.011657 5.536884 9.732785 7.819162 9.662492 8.291034 2.549279 3.114761 10.826251 10.683036 11.771435 1.790448 1.790466 0.000000 5.137283 6.102231 5.786374 2.764446 2.841581 3.053152 6.835276 5.389679 7.126163 5.602718 7.355947 7.571592 3.907786 4.451664 7.988431 8.189094 8.387348 4.000855 6.798312 5.873291 5.159570 6.719407 6.418053 7.595458 2.118415 1.104923 7.458908 7.317384 4.761553 7.297612 7.692729 8.398368 8.739816 9.065036 6.453594 6.185452 7.569674 5.247350 7.793063 7.326705 8.273109 8.308087 7.064024 0.000000 6.107519 7.473768 7.304702 3.333699 4.052545 2.667502 7.736333 6.452739 7.687657 6.984165 7.732312 7.980246 4.914986 5.236198 8.062171 8.301789 8.342888 4.582130 8.333580 6.608378 5.535939 7.304747 6.843160 9.028614 2.147447 1.099630 8.425141 8.289105 5.710691 7.771401 8.218359 8.349428 8.762425 8.828489 7.271629 7.823883 9.136878 5.436093 8.378856 7.652668 9.778551 9.646827 8.407097 1.799494 0.000000 6.247335 7.731562 7.076231 2.525828 4.109680 3.262212 8.225832 6.802579 8.425255 7.069626 8.413602 8.963295 4.880880 4.897288 8.932456 9.453991 9.441291 3.940402 8.400933 6.247624 4.695536 6.753481 6.089026 9.291005 2.160769 1.101760 8.740058 8.834053 6.286405 8.229169 9.216359 9.151834 10.045150 10.020760 7.053060 7.725472 9.088553 4.412567 7.846587 6.809591 9.926668 10.025173 8.802689 1.783786 1.811171 0.000000 0.2085079 0.1400325 0.1103168 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= 288 288 289 289 289 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 16117 LenP2D= 48893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.70D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 289 289 289 289 289 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1223.36465965392 -1223.22040892891 0.144250725014 -1223.71251415289 -0.492105223981 -1223.78315425803 -0.070640105144 -1223.91699521856 -0.133840960524 -1223.92317000637 -0.006174787809 -1223.92417896677 -0.001008960401 -1223.92443597888 -0.000257012108 -1223.92445697461 -0.000020995732 -1223.92449013075 -0.000033156146 -1223.92449016520 -0.000000034449 -1223.92449060819 -0.000000442987 -1223.92449078787 -0.000000179683 -1223.92449084111 -0.000000053240 -1223.92449084415 -0.000000003042 -1223.92449084429 -0.000000000136 -1223.92449084438 -0.000000000087 -1223.92449084434 0.000000000042 -1223.92449084 18 1.219836999755e+03 -7.493162045308e+03 2.732928691380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033213167. IVT= 294042 IEndB= 294042 NGot= 2818572288 MDV= 1798994422 LenX= 1798994422 LenY= 1798903981 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.40926677e-01 2.14857685e-02 4.51562584e-02 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002212208 0.010152044 0.020671919 0.002071855 0.021568857 -0.003490828 -0.011129094 -0.033524892 0.011087054 -0.002989110 0.012712190 -0.028780162 0.020159675 -0.001676453 -0.046897902 0.001243904 0.011396549 0.031713029 0.005053942 0.010337220 0.007547534 0.026550415 -0.000109138 -0.002066918 0.002311632 -0.016983143 0.005963592 -0.003438872 0.022861934 -0.007329123 -0.008112850 0.000774397 0.006842855 0.006732554 0.001072798 -0.007603483 -0.038805417 -0.004009067 0.022609736 0.020542014 0.001082983 0.001729292 -0.008622848 0.005231227 0.005565427 0.006219065 0.005534755 -0.008206663 -0.002874715 0.012964398 -0.001957510 -0.010439693 -0.020304049 0.028975477 0.019886901 -0.025137517 -0.005070209 -0.000710072 -0.005474720 0.014695119 -0.009615552 0.000877868 -0.003121282 0.000758950 -0.004540351 0.010380259 -0.008982123 -0.000954980 0.003376496 0.001250006 0.009162007 -0.001915681 0.001357729 0.006178224 -0.038426604 0.000667912 0.004049359 0.000215177 -0.004237854 -0.005414615 0.003063617 0.002683222 -0.005529606 -0.005779632 -0.000496031 0.002089105 -0.004798268 -0.002419626 -0.004823900 0.003354676 0.005183406 -0.004434715 -0.002351141 -0.005011101 0.002766791 0.002983036 0.003783620 0.003653811 -0.004320915 -0.001317254 0.006532848 -0.001059632 0.006643500 0.000777409 -0.002263757 -0.005886385 -0.005384126 -0.000307148 -0.002990007 -0.004876284 0.005671379 -0.003008025 0.002582727 -0.005052992 -0.000076553 -0.002227363 0.005702624 -0.005912843 -0.000193748 0.002186950 0.002476171 -0.005769472 -0.000286944 0.004703051 0.002540223 0.004120547 -0.000225280 0.000908061 -0.006485188 0.002302591 -0.005880850 -0.005327803 0.000231973 0.004278778 0.000778034 -0.003300574 -0.004837575 -0.006334046 0.046897902 0.011309466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1223.95263046316 -1223.95264620396 -0.000015740798 -1223.95264620109 0.000000002872 -1223.95264626468 -0.000000063591 -1223.95264627919 -0.000000014507 -1223.95264628311 -0.000000003927 -1223.95264628340 -0.000000000286 -1223.95264628342 -0.000000000018 -1223.95264628 8 1.218105518602e+03 -7.413067665290e+03 2.694170248989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033213167. IVT= 294042 IEndB= 294042 NGot= 2818572288 MDV= 1798994422 LenX= 1798994422 LenY= 1798903981 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= 45150 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813277 -18.810656 -18.808606 -18.769227 -18.764480 -18.763474 -10.036462 -10.034986 -10.034783 -9.984144 -9.981576 -9.963399 -9.938905 -9.926565 -9.923133 -9.920928 -9.919223 -9.916554 -9.915786 -9.904751 -9.904159 -9.903677 -9.903285 -9.902470 -9.901671 -9.901176 -1.021953 -1.012896 -1.007189 -0.943051 -0.940553 -0.934001 -0.795906 -0.778268 -0.742408 -0.711783 -0.707902 -0.705024 -0.673196 -0.671435 -0.670191 -0.612097 -0.606086 -0.577445 -0.571916 -0.549153 -0.542734 -0.525637 -0.515792 -0.498636 -0.481886 -0.473825 -0.456489 -0.441631 -0.439701 -0.437477 -0.429228 -0.421174 -0.411648 -0.410693 -0.406732 -0.403760 -0.398720 -0.392563 -0.389336 -0.384576 -0.370587 -0.368654 -0.361823 -0.358986 -0.357433 -0.356833 -0.349614 -0.345278 -0.339652 -0.337690 -0.324383 -0.323711 -0.318627 -0.313996 -0.310831 -0.304677 -0.298778 -0.295114 -0.275662 -0.266029 -0.262123 -0.244927 -0.238155 -0.234472 -0.231342 -0.223162 -0.222884 -0.217815 -0.092892 -0.055873 -0.054431 -0.037835 -0.035833 -0.034287 -0.003437 0.035109 0.056802 0.069292 0.079414 0.092570 0.094669 0.095600 0.103316 0.104826 0.114296 0.121226 0.124031 0.126617 0.130062 0.132339 0.137461 0.141306 0.143397 0.146313 0.151897 0.154480 0.158609 0.162883 0.167774 0.168834 0.169923 0.176548 0.181938 0.185514 0.188170 0.191787 0.193959 0.204532 0.207479 0.211944 0.224865 0.238878 0.240833 0.245608 0.251686 0.255891 0.263104 0.264670 0.265750 0.266618 0.271551 0.274282 0.277423 0.278442 0.281622 0.286937 0.297015 0.299702 0.307045 0.313717 0.318899 0.325645 0.331463 0.335697 0.341517 0.350018 0.351574 0.357997 0.358386 0.363730 0.366267 0.371706 0.374867 0.376292 0.385214 0.390589 0.393482 0.395276 0.404018 0.409972 0.415092 0.419036 0.425596 0.429149 0.434055 0.436935 0.443693 0.448781 0.457444 0.463820 0.470594 0.486452 0.496390 0.499990 0.508743 0.511398 0.519490 0.523799 0.526999 0.531170 0.558913 0.565134 0.577730 0.600701 0.605746 0.612698 0.615808 0.629532 0.635193 0.646359 0.656722 0.664082 0.672396 0.686314 0.700764 0.703110 0.713775 0.722927 0.740826 0.757043 0.768436 0.775691 0.798719 0.811522 0.838535 0.843897 0.856957 0.860895 0.875109 0.886485 0.896782 0.901179 0.911561 0.918747 0.923790 0.936013 0.941228 0.948446 0.953145 0.968555 0.983385 0.994375 1.012982 1.016131 1.025873 1.041345 1.052612 1.056895 1.066117 1.070160 1.079848 1.084182 1.093371 1.103590 1.115732 1.128021 1.132168 1.146871 1.153463 1.171444 1.216456 1.218880 1.231591 1.263658 1.281396 1.299588 1.319404 1.327633 1.362561 1.426689 1.473856 1.505870 1.661810 1.676107 1.715056 1.756322 1.798916 1.820090 22.278217 22.312142 22.383010 22.433322 22.483568 22.497059 22.542264 22.556956 22.559846 22.574039 22.590202 22.613470 22.618651 22.642963 22.660795 22.670247 22.682080 22.684104 22.764774 22.783702 41.502901 41.527312 41.531343 41.549805 41.556885 41.582888 29.115550 29.114960 29.114858 29.116834 29.116423 29.116502 15.955864 15.958286 15.955835 15.955937 15.957617 15.959745 15.952931 15.955937 15.954131 15.954117 15.955494 15.955593 15.955530 15.955804 15.955067 15.956118 15.956050 15.954697 15.956553 15.954705 2.423985 2.490933 2.543583 2.792114 2.803291 2.842009 1.568795 1.487539 1.577638 1.608489 1.625629 1.611017 1.644796 1.605458 1.645698 1.626281 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6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13238 0.85926 0.94556 0.92297 0.97128 1.26356 1.18609 0.17944 0.46632 0.37449 1.13241 0.85926 0.95116 0.90142 1.09302 1.12195 1.19830 0.27534 0.33660 0.40444 1.13255 0.85913 0.97889 0.85522 1.17306 1.13389 1.06596 0.37578 0.26391 0.37619 1.13235 0.85931 0.94618 0.90560 1.26745 1.15804 1.00791 0.45032 0.35609 0.20860 1.13251 0.85915 0.97213 0.87178 1.29900 1.02828 1.05360 0.43251 0.38416 0.22079 1.13254 0.85912 0.97898 0.85556 1.02703 1.08158 1.26745 0.36823 0.25171 0.37878 1.17423 0.81408 0.72078 0.72254 0.91060 0.87868 0.89760 0.21858 0.10874 0.18556 1.17443 0.81390 0.74444 0.60828 0.71270 0.90223 0.93889 -0.00896 0.07684 0.11029 1.17441 0.81398 0.75618 0.38983 0.87084 0.88981 0.81781 -0.10923 -0.15710 0.06553 1.17463 0.81387 0.80645 0.24249 0.77988 0.91637 0.74064 0.08764 0.04429 0.15751 1.17440 0.81402 0.75440 0.54814 0.86830 0.92764 0.81389 0.15609 0.07505 0.22408 1.17440 0.81405 0.75197 0.55569 0.87561 0.91801 0.81556 0.21892 0.06758 0.23189 1.17460 0.81377 0.80382 0.22817 0.87186 0.73586 0.84126 0.04542 0.14757 0.07559 1.17429 0.81385 0.74893 0.48061 0.88263 0.82270 0.92040 -0.05374 0.23579 -0.13949 1.17442 0.81414 0.75588 0.52340 0.87524 0.91617 0.81177 0.16405 -0.00497 0.19794 1.17442 0.81415 0.75584 0.51828 0.86987 0.92114 0.81187 0.11609 0.05082 0.19092 1.17442 0.81417 0.75541 0.53583 0.85896 0.93696 0.80579 0.06428 0.13743 0.15614 1.17445 0.81384 0.77280 0.33861 0.95963 0.81391 0.75062 -0.05179 0.17881 -0.04829 1.17445 0.81422 0.75117 0.60273 0.89693 0.72542 0.95043 0.08321 0.06864 0.15309 1.17441 0.81395 0.75639 0.57440 0.95752 0.73359 0.91178 0.09561 0.21994 0.07539 1.17436 0.81407 0.75358 0.54560 0.92450 0.77341 0.92724 0.14249 0.23975 0.06702 1.17439 0.81414 0.75339 0.53403 0.90756 0.76245 0.94299 -0.04043 0.24191 0.14963 1.17444 0.81413 0.75998 0.52329 0.93964 0.73798 0.91770 0.09742 0.23477 -0.00078 1.17421 0.81437 0.72614 0.68288 0.87800 0.92689 0.91697 0.14282 0.20955 0.20047 1.17476 0.81392 0.81788 0.23543 0.70480 0.79895 0.89388 0.13666 0.07495 0.08163 1.17416 0.81433 0.72843 0.71246 0.94621 0.94996 0.85409 0.21939 0.21326 0.13874 0.50920 0.25593 0.51005 0.25258 0.50489 0.21178 0.51542 0.24696 0.51634 0.25146 0.51603 0.25825 0.51620 0.25937 0.51590 0.25606 0.51151 0.21985 0.51253 0.25185 0.51297 0.25859 0.51082 0.23322 0.51493 0.25011 0.51482 0.24919 0.50690 0.27839 0.50882 0.26337 0.50837 0.25763 0.49857 0.22347 0.50561 0.25372 0.50421 0.25019 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.301354 -0.273903 -0.214573 -0.291862 -0.253910 -0.200986 -0.631394 -0.073042 0.487960 0.236237 -0.356017 -0.423672 0.262088 0.114023 -0.228051 -0.223397 -0.239394 0.297397 -0.220284 -0.312975 -0.362003 -0.240045 -0.198577 -0.672298 0.267134 -0.751038 0.234867 0.237373 0.283333 0.237617 0.232205 0.225714 0.224434 0.228039 0.268639 0.235615 0.228442 0.255960 0.234960 0.235998 0.214711 0.227811 0.233995 0.277952 0.240671 0.245603 0.00000 5.90064008e-01 -3.76048280e-01 1.21362815e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4998 -0.9558 0.3085 1.8050 -121.3932 -151.8470 -136.9224 -2.8720 -9.8890 4.3225 15.3277 -15.1261 -0.2015 -2.8720 -9.8890 4.3225 -42.4434 16.8196 -27.4015 51.0882 -77.0611 -16.2310 -55.5801 -28.8490 -9.9586 4.7747 -6769.0709 -3827.0972 -2342.7647 -298.3107 -279.0238 -265.0523 -406.9300 -63.7607 -573.6776 -1822.1759 -1552.3173 -1140.5659 -186.6344 -158.4614 -128.4757 0 -1223.9526463 9.872E-9 6.315E-6 11.3957509,-11.2459156,-0.1498353,-2.1352927,-7.3522564,3.2136702 C01 [X(C20H20O6)] 0.590064 -0.3760483 0.1213628 @ 0.000005845 0.000003749 -0.000008000 -0.000010844 -0.000000605 0.000000114 -0.000001441 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0.000000153 -0.000001870 0.000001325 0.000000519 -0.000000311 0.000001360 0.000000176 -0.000001365 0.000002572 0.000000618 -0.000000203 0.000002764 0.000000436 -0.000000745 0.000003101 0.000000024 -0.000001013 -0.000000776 -0.000000563 0.000001467 -0.000003173 -0.000001751 -0.000000842 -0.000002207 0.000000306 0.000000609 -0.000001241 0.000000172 -0.000001404 -0.000000328 -0.000000214 -0.000001396 -0.000000787 -0.000000233 0.000000671 -0.000002037 -0.000000039 0.000000271 -0.000001067 -0.000000197 0.000001098 -0.000001400 -0.000000548 -0.000000480 -0.000000323 0.000000005 0.000001963 0.000002191 -0.000000954 0.000002042 -0.000001224 336.21039999999977 AuxInfo=1/0/N:24,26,19,17,15,16,22,23,11,12,20,21,7,25,9,14,18,8,13,10,6,5,3,2,4,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,20.3,21.1,22.1,23.1/rA:46OOO1OO1O1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s3s8;s9;s9;s1s5;s13;s11;s12;s15s16;s4s14;s2;s14;s18;s20;s21s22;s19;s4s6;s25;s7;s7;s8;s11;s12;s15;s16;s17;s20;s19;s19;s21;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000157713 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:24,26,19,17,15,16,22,23,11,12,20,21,7,25,9,14,18,8,13,10,6,5,3,2,4,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,20.3,21.1,22.1,23.1/rA:46OOO1OO1O1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s3s8;s9;s9;s1s5;s13;s11;s12;s15s16;s4s14;s2;s14;s18;s20;s21s22;s19;s4s6;s25;s7;s7;s8;s11;s12;s15;s16;s17;s20;s19;s19;s21;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16701.inp" -scrdir="/scratch/" chk=000157713-Freq.chk nprocshared=12 mem=21GB #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 000157713 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000165 0.000043 0.095820 0.025478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.886519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2276.8392449688 300 704 300 94 94 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:24,26,19,17,15,16,22,23,11,12,20,21,7,25,9,14,18,8,13,10,6,5,3,2,4,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,20.3,21.1,22.1,23.1/rA:46OOO1OO1O1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s3s8;s9;s9;s1s5;s13;s11;s12;s15s16;s4s14;s2;s14;s18;s20;s21s22;s19;s4s6;s25;s7;s7;s8;s11;s12;s15;s16;s17;s20;s19;s19;s21;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.660863 0.000000 2.798575 2.334873 0.000000 4.361524 6.764399 5.600544 0.000000 2.325336 4.008565 3.371757 2.826643 0.000000 4.308148 6.824329 6.320575 2.348613 3.056545 0.000000 2.432757 3.021252 3.494921 6.657520 4.194506 6.133290 0.000000 1.474284 2.386012 2.494436 5.332405 2.720364 5.069201 1.549375 0.000000 3.057898 4.306776 4.873441 6.901570 4.700498 5.886144 1.522144 2.561033 0.000000 2.452223 1.391972 1.247272 5.743926 3.120563 5.995078 2.561502 1.538962 3.915293 0.000000 3.173592 5.439559 5.515552 6.660509 4.958396 5.563965 2.561746 3.327722 1.418593 4.767301 0.000000 4.254490 4.755644 5.851783 7.755854 5.477412 6.450063 2.549928 3.490520 1.418490 4.737895 2.440008 0.000000 1.407205 4.257615 3.207333 2.981064 1.254971 3.248898 3.720183 2.441394 4.199437 3.087349 4.206002 5.230460 0.000000 2.390824 5.628560 4.183657 2.496362 2.458054 3.232729 4.800301 3.750150 5.128616 4.353238 4.748137 6.273399 1.488228 0.000000 4.406187 6.665901 6.875401 7.312097 5.900796 5.850205 3.860211 4.590314 2.460064 6.082258 1.412395 2.819358 5.227243 5.630835 0.000000 5.241602 6.121542 7.150044 8.324845 6.345456 6.700998 3.854525 4.711848 2.462727 6.061020 2.823035 1.413456 6.084891 6.968672 2.443761 0.000000 5.307690 6.960787 7.596478 8.123571 6.535901 6.421078 4.370356 5.166500 2.848339 6.638712 2.450896 2.448976 6.086769 6.691087 1.414370 1.413650 0.000000 3.729357 6.690358 5.252371 1.417657 3.009307 2.828856 6.132278 4.977311 6.373890 5.488160 5.945827 7.411970 2.547517 1.425601 6.652431 7.993095 7.653621 0.000000 4.898785 1.499136 2.772103 7.600774 5.011961 7.971374 4.397727 3.788371 5.754711 2.453179 6.880476 6.175140 5.351948 6.633287 8.137406 7.551163 8.434953 7.600911 0.000000 2.723497 6.161626 4.517867 3.763976 3.699847 4.404522 4.876615 4.187848 5.190992 4.803695 4.584256 6.491579 2.522109 1.422395 5.491175 7.164454 6.735405 2.440337 7.155168 0.000000 4.853487 7.966741 6.337675 2.398285 4.410237 3.801721 7.241511 6.207746 7.427423 6.702463 6.809037 8.529571 3.838169 2.467023 7.417298 9.025940 8.521899 1.408903 8.831687 2.817926 0.000000 4.129122 7.527359 5.743752 4.235943 4.908569 5.085404 6.210741 5.592783 6.436748 6.153781 5.654017 7.739091 3.821511 2.466338 6.391075 8.296568 7.702822 2.821629 8.450986 1.407275 2.445747 0.000000 5.015009 8.333645 6.548548 3.702925 5.194294 4.836555 7.277785 6.466796 7.457803 6.987279 6.687143 8.676998 4.336129 2.849158 7.305187 9.165399 8.547715 2.441812 9.211252 2.441694 1.409944 1.415088 0.000000 6.083215 2.427395 4.259044 8.761999 6.096002 8.896766 5.176798 4.792767 6.367407 3.721750 7.644616 6.467357 6.562509 7.932189 8.789653 7.787445 8.857252 8.876365 1.524352 8.513353 10.163427 9.847593 10.602904 0.000000 4.499110 6.706477 6.022924 1.434407 2.754713 1.240482 6.516309 5.241754 6.539283 5.870555 6.361564 7.170297 3.202549 3.172338 6.837271 7.597891 7.444571 2.468931 7.675803 4.508836 3.512452 5.157314 4.752823 8.656743 0.000000 5.495274 6.971461 6.526453 2.393444 3.354564 2.473401 7.333044 5.955667 7.454415 6.357566 7.490092 7.921888 4.199037 4.437885 7.981416 8.389814 8.419962 3.724203 7.766789 5.834055 4.716049 6.515271 6.043755 8.603584 1.504634 0.000000 2.574727 3.528647 3.441135 6.935816 4.678511 6.652089 1.106060 2.160825 2.180003 2.844815 2.775986 3.379834 3.972372 4.810161 4.148953 4.577527 4.888121 6.216986 4.715709 4.584181 7.186114 5.827403 7.023878 5.645320 6.997701 7.922768 0.000000 3.364041 2.600592 3.716777 7.462261 4.820897 6.943655 1.104405 2.148959 2.165577 2.668743 3.445341 2.650576 4.555532 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4.735864 5.363683 3.449490 6.846787 2.175627 3.915142 5.615362 5.739909 1.095799 3.437993 2.179501 6.656037 9.019949 5.450869 7.232856 6.136182 7.002944 9.760372 7.010045 8.262396 4.870825 5.574429 5.463922 2.503577 5.012581 0.000000 6.205613 6.691398 7.962856 9.126493 7.115821 7.391732 4.726841 5.548774 3.452379 6.813620 3.918945 2.177857 6.987025 7.934734 3.438706 1.095922 2.179721 8.903662 8.062362 8.209445 9.970584 9.351549 10.177074 8.106477 8.291017 8.957907 5.509938 4.739421 5.129484 5.014547 2.503369 4.346314 0.000000 6.302794 8.017334 8.665160 8.795097 7.413472 6.932828 5.466109 6.225386 3.944108 7.710228 3.444252 3.443118 6.987537 7.495340 2.181995 2.181365 1.095770 8.353660 9.492158 7.533783 9.145191 8.397806 9.169092 9.867076 8.036848 9.004997 5.964868 5.933871 5.983417 4.347965 4.347030 2.513432 2.513983 0.000000 2.316188 5.668106 4.102247 4.649952 3.949723 5.056686 4.107341 3.682268 4.501909 4.324086 3.938486 5.876263 2.702835 2.163388 4.989399 6.630261 6.258989 3.424452 6.692104 1.092505 3.910221 2.177076 3.436869 8.029356 5.256434 6.538538 3.654368 5.128640 4.425276 2.957055 6.529063 5.037557 7.700259 7.124529 0.000000 5.015053 2.117917 2.716916 7.082996 4.696745 7.691499 5.024548 4.107944 6.355688 2.701095 7.379000 6.845424 5.183957 6.403451 8.635339 8.185024 8.996553 7.210000 1.104664 7.053686 8.427221 8.294670 8.913112 2.201092 7.235111 7.194655 5.343662 4.680818 4.241885 7.338643 6.358769 9.463145 8.722994 10.042572 6.742919 0.000000 5.093506 2.121736 2.709526 8.055818 5.562784 8.565172 4.523288 4.113388 5.986739 2.705682 7.044674 6.546750 5.690594 6.841226 8.368776 7.955159 8.772828 7.889987 1.104968 7.161721 9.026158 8.396650 9.253276 2.201874 8.279951 8.496418 4.585589 4.019696 4.585108 6.973983 6.052304 9.210035 8.532537 9.854195 6.600853 1.790703 0.000000 5.827413 8.794501 7.206013 2.573041 5.073881 4.076627 8.224864 7.124120 8.378987 7.579708 7.768977 9.415714 4.701770 3.444721 8.295963 9.858288 9.342964 2.156190 9.609904 3.911516 1.093886 3.447531 2.190217 10.914413 3.648249 4.654355 8.226225 9.176984 7.209340 7.088215 10.037967 8.080612 10.761396 9.907348 5.003676 9.122309 9.858028 0.000000 4.746515 8.093624 6.270866 5.330224 5.847480 6.089645 6.572401 6.168742 6.782498 6.716665 5.909706 8.128526 4.692486 3.454246 6.618398 8.661262 7.994052 3.916238 8.996073 2.171715 3.439149 1.094617 2.182178 10.403741 6.232269 7.604074 6.031935 7.605430 6.829102 4.860747 8.893810 6.273893 9.741084 8.665798 2.509965 8.918797 8.827064 4.358335 0.000000 6.079270 9.396480 7.547246 4.569057 6.271856 5.715985 8.296199 7.538329 8.441322 8.039395 7.590463 9.668228 5.431195 3.944376 8.128612 10.099915 9.398129 3.431969 10.240342 3.436653 2.172054 2.183755 1.095234 11.651877 5.629861 6.875366 7.985608 9.331106 7.938418 6.678395 10.417192 7.721084 11.116045 9.959238 4.347348 9.925806 10.240561 2.524549 2.520328 0.000000 7.005562 3.399736 4.904520 9.488624 6.930890 9.791911 6.197504 5.785734 7.437086 4.583225 8.698058 7.558813 7.423731 8.743140 9.868810 8.880984 9.955061 9.637087 2.163351 9.315106 10.892230 10.608413 11.335947 1.105241 9.459223 9.318861 6.577759 5.432799 5.822370 8.871867 6.768496 10.829055 9.182749 10.967068 8.848977 2.548936 2.553531 11.612713 11.151947 12.362237 0.000000 6.258069 2.687358 4.679943 9.358816 6.601256 9.313254 4.928588 4.883862 6.050416 4.006344 7.387344 6.040583 6.937630 8.313564 8.490954 7.349012 8.479365 9.367043 2.179652 8.778631 10.646595 10.131638 10.993043 1.103458 9.205767 9.267579 5.377602 4.002244 4.937841 7.688157 5.192134 9.496618 7.615917 9.476570 8.183045 3.115877 2.549376 11.458899 10.613171 12.044207 1.790152 0.000000 6.186465 2.677189 4.679561 8.529399 5.882616 8.508570 5.383754 4.870814 6.406392 3.996600 7.697581 6.353443 6.520995 7.950122 8.744225 7.587528 8.700857 8.795209 2.177403 8.683756 10.137340 10.040617 10.701805 1.103186 8.271426 8.084522 6.029435 4.657511 4.611624 8.011657 5.536883 9.732785 7.819161 9.662492 8.291034 2.549279 3.114761 10.826250 10.683035 11.771434 1.790448 1.790466 0.000000 5.137283 6.102231 5.786374 2.764446 2.841581 3.053152 6.835276 5.389679 7.126163 5.602718 7.355946 7.571592 3.907786 4.451664 7.988431 8.189094 8.387349 4.000854 6.798311 5.873291 5.159569 6.719406 6.418052 7.595458 2.118415 1.104923 7.458909 7.317384 4.761553 7.297612 7.692730 8.398368 8.739816 9.065036 6.453594 6.185452 7.569675 5.247349 7.793063 7.326705 8.273109 8.308088 7.064024 0.000000 6.107519 7.473768 7.304702 3.333699 4.052546 2.667502 7.736333 6.452740 7.687657 6.984165 7.732312 7.980246 4.914986 5.236198 8.062171 8.301789 8.342888 4.582130 8.333580 6.608378 5.535939 7.304748 6.843160 9.028613 2.147447 1.099630 8.425141 8.289105 5.710690 7.771402 8.218360 8.349428 8.762425 8.828489 7.271629 7.823883 9.136878 5.436093 8.378857 7.652669 9.778550 9.646827 8.407097 1.799494 0.000000 6.247335 7.731563 7.076231 2.525828 4.109681 3.262211 8.225832 6.802580 8.425256 7.069627 8.413602 8.963295 4.880880 4.897289 8.932457 9.453991 9.441291 3.940402 8.400933 6.247625 4.695536 6.753481 6.089026 9.291006 2.160769 1.101760 8.740059 8.834053 6.286405 8.229170 9.216360 9.151834 10.045150 10.020761 7.053060 7.725472 9.088554 4.412566 7.846588 6.809592 9.926669 10.025174 8.802689 1.783787 1.811172 0.000000 C20H20O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:24,26,19,17,15,16,22,23,11,12,20,21,7,25,9,14,18,8,13,10,6,5,3,2,4,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,20.3,21.1,22.1,23.1/rA:46OOO1OO1O1CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s3s8;s9;s9;s1s5;s13;s11;s12;s15s16;s4s14;s2;s14;s18;s20;s21s22;s19;s4s6;s25;s7;s7;s8;s11;s12;s15;s16;s17;s20;s19;s19;s21;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2085079 0.1400325 0.1103168 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= 19306 NPrTT= 99396 LenC2= 16117 LenP2D= 48893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.70D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 289 289 289 289 289 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1223.41598192634 -1223.20069995904 0.215281967299 -1223.72972697205 -0.529027013005 -1223.77414753903 -0.044420566981 -1223.94048367704 -0.166336138016 -1223.95144181066 -0.010958133616 -1223.95225222854 -0.000810417886 -1223.95251264038 -0.000260411839 -1223.95254913558 -0.000036495198 -1223.95267117249 -0.000122036909 -1223.95267074882 0.000000423669 -1223.95267178735 -0.000001038528 -1223.95267190980 -0.000000122453 -1223.95267198677 -0.000000076966 -1223.95267199288 -0.000000006109 -1223.95267199304 -0.000000000160 -1223.95267199311 -0.000000000071 -1223.95267199311 -0.000000000003 -1223.95267199 18 1.218105414016e+03 -7.413067394573e+03 2.694170063595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033213663. IVT= 294538 IEndB= 294538 NGot= 2818572288 MDV= 1798993926 LenX= 1798993926 LenY= 1798903485 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= 45150 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032932777. 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 4.29D+02 6.59D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.81D+02 2.02D+00. 138 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 5.54D-01 5.40D-02. 138 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 2.39D-04 8.88D-04. 101 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 4.98D-08 1.74D-05. 10 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 6.54D-12 1.54D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.61D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 666 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.483 14.435 222.805 -34.301 -7.982 215.980 449.475 19.370 386.566 -83.653 -24.581 421.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4963.900S 2017-08-31T00:14:04.000+02:00 -18.81328 -18.81066 -18.80859 -18.76924 -18.76449 -18.76346 -10.03647 -10.03497 -10.03480 -9.98414 -9.98159 -9.96340 -9.93891 -9.92657 -9.92314 -9.92093 -9.91922 -9.91656 -9.91579 -9.90475 -9.90416 -9.90367 -9.90328 -9.90246 -9.90167 -9.90118 -1.02196 -1.01289 -1.00719 -0.94305 -0.94056 -0.93401 -0.79591 -0.77827 -0.74241 -0.71178 -0.70790 -0.70502 -0.67319 -0.67144 -0.67019 -0.61210 -0.60609 -0.57744 -0.57192 -0.54916 -0.54274 -0.52564 -0.51579 -0.49864 -0.48189 -0.47383 -0.45649 -0.44163 -0.43970 -0.43747 -0.42922 -0.42117 -0.41165 -0.41070 -0.40674 -0.40376 -0.39872 -0.39256 -0.38934 -0.38458 -0.37059 -0.36866 -0.36182 -0.35899 -0.35743 -0.35683 -0.34961 -0.34528 -0.33965 -0.33769 -0.32438 -0.32371 -0.31862 -0.31399 -0.31083 -0.30468 -0.29878 -0.29512 -0.27566 -0.26603 -0.26213 -0.24493 -0.23816 -0.23447 -0.23135 -0.22316 -0.22288 -0.21782 -0.09289 -0.05588 -0.05443 -0.03783 -0.03583 -0.03429 -0.00344 0.03510 0.05679 0.06928 0.07941 0.09257 0.09467 0.09560 0.10332 0.10483 0.11430 0.12123 0.12403 0.12662 0.13006 0.13234 0.13746 0.14131 0.14340 0.14631 0.15189 0.15447 0.15861 0.16289 0.16777 0.16884 0.16992 0.17655 0.18194 0.18551 0.18817 0.19179 0.19396 0.20454 0.20748 0.21197 0.22485 0.23889 0.24086 0.24561 0.25170 0.25589 0.26310 0.26468 0.26575 0.26662 0.27157 0.27429 0.27742 0.27845 0.28163 0.28697 0.29701 0.29970 0.30707 0.31370 0.31889 0.32567 0.33146 0.33571 0.34150 0.35000 0.35154 0.35799 0.35838 0.36374 0.36626 0.37168 0.37485 0.37628 0.38523 0.39058 0.39349 0.39520 0.40399 0.41004 0.41509 0.41905 0.42561 0.42914 0.43407 0.43693 0.44371 0.44882 0.45745 0.46384 0.47057 0.48643 0.49636 0.49998 0.50873 0.51138 0.51948 0.52383 0.52702 0.53113 0.55890 0.56512 0.57774 0.60070 0.60573 0.61268 0.61579 0.62953 0.63518 0.64635 0.65665 0.66407 0.67231 0.68630 0.70075 0.70310 0.71378 0.72294 0.74081 0.75704 0.76845 0.77566 0.79873 0.81155 0.83855 0.84391 0.85696 0.86089 0.87512 0.88648 0.89679 0.90120 0.91157 0.91875 0.92378 0.93600 0.94123 0.94846 0.95314 0.96854 0.98337 0.99439 1.01300 1.01613 1.02585 1.04132 1.05259 1.05689 1.06611 1.07015 1.07986 1.08418 1.09337 1.10358 1.11574 1.12803 1.13217 1.14694 1.15346 1.17146 1.21648 1.21889 1.23162 1.26365 1.28139 1.29960 1.31941 1.32764 1.36257 1.42670 1.47382 1.50586 1.66180 1.67611 1.71506 1.75632 1.79891 1.82004 22.27821 22.31214 22.38302 22.43331 22.48357 22.49706 22.54226 22.55695 22.55984 22.57404 22.59020 22.61347 22.61865 22.64296 22.66079 22.67024 22.68208 22.68410 22.76477 22.78370 41.50289 41.52731 41.53135 41.54980 41.55689 41.58288 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.301239 -0.273916 -0.214471 -0.291903 -0.253871 -0.201017 -0.631093 -0.073400 0.487752 0.236069 -0.355852 -0.423701 0.261973 0.113834 -0.228054 -0.223354 -0.239413 0.297651 -0.220105 -0.312810 -0.362147 -0.239973 -0.198579 -0.672313 0.267235 -0.751086 0.234851 0.237335 0.283437 0.237570 0.232189 0.225742 0.224414 0.228047 0.268608 0.235565 0.228396 0.255949 0.234947 0.235997 0.214718 0.227815 0.233986 0.277940 0.240674 0.245603 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O C C C C C C C C C C C C C C C C C C C C -0.301239 -0.273916 -0.214471 -0.291903 -0.253871 -0.201017 -0.158906 0.210037 0.487752 0.236069 -0.118282 -0.191512 0.261973 0.113834 -0.002313 0.001061 -0.011366 0.297651 0.243856 -0.044202 -0.106198 -0.005026 0.037417 0.004206 0.267235 0.013130 0.00000 -5.59041961e-01 -3.39853770e-01 -2.76467913e-01 2.61482977e+02 1.44354480e+01 2.22805420e+02 -3.43006084e+01 -7.98243318e+00 2.15980438e+02 -4.3860 -0.0011 -0.0010 -0.0006 2.5013 5.8604 9.3088 14.4575 15.5514 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0665 13.5941 15.5093 25.3558 35.2087 39.0489 52.8745 60.5855 74.6274 86.2756 95.2835 102.7157 112.6179 122.4897 132.0407 147.6596 172.5211 218.7721 234.7034 248.7234 257.9918 280.2428 304.1602 313.5879 323.0389 352.9530 390.5025 403.1832 412.9298 428.7287 442.5992 490.3910 498.9416 515.6475 533.6757 546.1193 566.0819 617.8846 634.8611 643.1936 659.9610 675.9785 702.6493 721.1218 729.2399 759.8456 773.7819 783.9099 795.5449 798.1260 810.8545 828.3219 845.6375 850.7792 876.2645 889.6310 910.1679 938.0456 969.8910 974.3808 986.2604 988.7373 991.1269 994.7813 997.3458 1024.0267 1027.0863 1030.1142 1037.1455 1039.5435 1055.7995 1088.1101 1111.9256 1117.4462 1135.6383 1138.0986 1153.5858 1172.5711 1173.5031 1189.1829 1192.3557 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