Gaussian 09 GINC-KIMIK2075 CBGUSER 000102893 EM64L-G09RevD.01 30-Jul-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 188.13789999999995 0 1 AuxInfo=1/0/N:15,13,12,11,9,7,5,3,4,6,8,10,14,1,2/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s11;s10;s1s2s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17670.inp" -scrdir="/scratch/" chk=000102893.chk nprocshared=4 mem=3GB #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 000102893 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 14 41 14 4 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 13 14 30 12 31 32 15 33 34 35 36 37 38 39 40 1.3579 0.9809 1.2244 1.5328 1.5327 1.0973 1.0976 1.5305 1.0967 1.0969 1.531 1.0969 1.097 1.5356 1.0969 1.0962 1.5306 1.0964 1.0965 1.5391 1.0981 1.0974 1.5315 1.0972 1.0971 1.5271 1.5195 1.0971 1.5295 1.0971 1.0972 1.5212 1.0961 1.0961 1.0958 1.0949 1.0955 1.0946 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 13 13 14 9 9 9 12 12 31 11 11 11 15 15 33 10 10 10 35 35 36 1 1 2 12 12 12 38 38 39 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 41 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 13 14 30 14 30 30 12 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 2 10 10 38 39 40 39 40 40 111.8719 115.7609 108.7618 108.462 108.786 108.3412 106.3274 113.3428 109.1662 108.8386 109.4707 109.0272 106.7844 113.5706 108.8784 108.793 109.4564 109.1696 106.7467 113.4452 109.3793 108.4136 108.7425 109.8791 106.7674 111.2198 109.6223 109.5321 109.6555 109.5304 107.1927 114.8045 108.2267 108.7908 109.1773 109.0159 106.505 113.3832 109.0783 109.4259 109.0668 108.9183 106.7547 110.6106 111.6504 108.8575 108.3376 108.6247 108.6941 113.4566 109.0057 108.9719 109.0765 109.3851 106.7253 111.3798 109.7629 109.7886 109.2616 109.294 107.2599 111.553 110.8182 110.7644 108.0867 107.4655 108.0042 122.8505 112.3928 124.7409 111.0021 111.0081 110.2364 108.3192 108.0862 108.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 14 14 14 30 30 30 8 8 13 13 30 30 9 9 9 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 2 10 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 13 14 30 13 14 30 13 14 30 12 31 32 12 31 32 12 31 32 35 36 37 35 36 37 35 36 37 1 2 1 2 1 2 15 33 34 15 33 34 15 33 34 38 39 40 38 39 40 38 39 40 -0.4666 -179.0822 -176.2623 61.4384 -54.768 60.9476 -61.3516 -177.558 -54.2927 -176.592 67.2016 177.2186 -60.5556 55.423 -60.0041 62.2216 178.2002 55.1847 177.4105 -66.611 176.8008 55.2127 -60.8542 -61.0694 177.3425 61.2756 55.4123 -66.1758 177.7573 -179.4201 59.1469 -58.2046 58.6749 -62.7581 179.8904 -57.8342 -179.2672 63.3814 177.5249 55.3041 -60.036 -60.5316 177.2476 61.9075 55.9962 -66.2246 178.4354 178.593 -59.6627 56.7872 -59.9934 61.751 178.2008 57.3765 179.1208 -64.4293 -179.0848 -58.359 61.6396 -57.3797 63.346 -176.6553 58.5977 179.3234 -60.6779 177.0188 55.2651 -60.8561 55.268 -66.4857 177.3931 -60.8924 177.3539 61.2327 59.9407 -60.543 179.6018 -62.737 176.7794 56.9241 179.3568 58.8731 -60.9821 118.6794 -59.9052 -119.2772 62.1382 -1.4153 -179.9999 179.4541 58.3167 -59.3505 -58.8317 -179.9691 62.3637 57.559 -63.5784 178.7544 60.2543 -60.2817 179.9862 -178.316 61.148 -58.584 -61.2294 178.2346 58.5025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 246 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= 10153 NPrTT= 49848 LenC2= 7969 LenP2D= 25142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.15D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00257 0.00281 0.00294 0.00318 0.00329 0.00353 0.00359 0.00360 0.00364 0.00384 0.00403 0.02271 0.03327 0.03438 0.03442 0.03445 0.03448 0.03451 0.03507 0.03539 0.03589 0.03936 0.04282 0.04539 0.04711 0.04773 0.04798 0.04804 0.04805 0.04807 0.04819 0.04846 0.04899 0.05524 0.05540 0.05614 0.05718 0.05755 0.08257 0.08341 0.08437 0.08443 0.08455 0.08462 0.08465 0.08474 0.08482 0.12252 0.12269 0.12279 0.12288 0.12298 0.12300 0.12301 0.12307 0.12360 0.14849 0.15839 0.15934 0.15974 0.16002 0.16013 0.16210 0.16588 0.17695 0.20646 0.21288 0.21567 0.21850 0.21905 0.21909 0.21953 0.22208 0.22451 0.23336 0.24972 0.27228 0.28920 0.29066 0.29145 0.29227 0.29280 0.29357 0.29372 0.29489 0.29872 0.31159 0.33104 0.33831 0.33919 0.33932 0.33963 0.33977 0.33998 0.34000 0.34005 0.34014 0.34026 0.34032 0.34049 0.34053 0.34074 0.34095 0.34111 0.34123 0.34137 0.34218 0.34266 0.34277 0.34285 0.34347 0.34524 0.37130 0.41578 0.51394 0.83494 RFO step: Lambda=-1.96105767D-08. 1 2 0.00103132 0.00000073 0.00000063 0.00000004 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 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 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 2.65819 1.88272 2.36437 2.91997 2.91992 2.09780 2.09825 2.91968 2.09727 2.09870 2.92030 2.09799 2.09842 2.91963 2.09833 2.09515 2.92028 2.09816 2.09823 2.92324 2.09309 2.09522 2.92038 2.09822 2.09843 2.94182 2.87890 2.09099 2.92110 2.09834 2.09832 2.91799 2.09639 2.09630 2.08809 2.08712 2.08613 2.09108 2.09111 2.08947 1.90253 1.97781 1.90568 1.90789 1.90703 1.90714 1.85421 1.97681 1.90712 1.90670 1.90428 1.90966 1.85534 1.97871 1.90624 1.90776 1.90667 1.90654 1.85377 1.96777 1.90766 1.90259 1.91168 1.90841 1.86276 1.97875 1.90632 1.90728 1.90680 1.90695 1.85358 1.98930 1.90950 1.90900 1.89704 1.88654 1.86860 1.97918 1.90644 1.90734 1.90655 1.90659 1.85354 1.95242 1.93825 1.92041 1.88858 1.88977 1.87187 1.97875 1.90773 1.90834 1.90575 1.90568 1.85340 1.97238 1.90516 1.90478 1.91180 1.91192 1.85403 1.93093 1.91261 1.94424 1.88856 1.89565 1.89053 2.11870 1.94347 2.22044 1.93657 1.93663 1.94744 1.87751 1.88158 1.88131 -0.01496 3.09284 3.13539 1.00865 -1.01445 1.00548 -1.12126 3.13883 -1.01615 3.14030 1.11720 -3.14067 -1.01021 1.01111 -1.01151 1.11895 3.14027 1.01044 3.14090 -1.12096 3.13899 1.00852 -1.02147 -1.01587 3.13685 1.10685 1.00729 -1.12318 3.13001 3.13796 1.00725 -1.01362 1.00775 -1.12296 3.13935 -1.01314 3.13933 1.11846 -3.12541 1.03006 -1.01162 -0.99721 -3.12492 1.11658 1.03835 -1.08936 -3.13104 -3.13965 -1.00888 1.01205 -1.00920 1.12157 -3.14068 1.01176 -3.14066 -1.11973 3.00501 -1.16610 0.90371 -1.14361 0.96847 3.03829 0.87878 2.99086 -1.22252 3.13915 1.00876 -1.01328 1.00844 -1.12195 3.13919 -1.01213 3.14066 1.11862 1.02642 -1.05455 3.13688 -1.11420 3.08802 0.99626 -3.13769 1.06452 -1.02723 2.63188 -0.54594 -1.50207 1.60329 0.53304 -2.64479 -3.13899 1.01223 -1.00715 -1.00750 -3.13946 1.12434 1.01196 -1.12000 -3.13938 1.04377 -1.04250 -3.14080 -3.11118 1.08574 -1.01257 -1.08406 3.11285 1.01455 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00028 -0.00002 0.00000 -0.00016 -0.00008 -0.00006 -0.00023 0.00005 0.00005 0.00006 0.00007 0.00007 0.00008 0.00004 0.00004 0.00005 0.00007 -0.00011 0.00023 0.00015 -0.00003 0.00031 0.00012 -0.00005 0.00029 -0.00011 -0.00009 -0.00007 -0.00011 -0.00010 -0.00007 -0.00010 -0.00008 -0.00006 -0.00005 -0.00010 -0.00007 -0.00003 -0.00008 -0.00005 -0.00018 -0.00024 -0.00021 -0.00134 -0.00149 -0.00148 -0.00162 -0.00151 -0.00166 -0.00042 -0.00040 -0.00036 -0.00043 -0.00041 -0.00037 -0.00045 -0.00043 -0.00039 -0.00129 -0.00129 -0.00131 -0.00131 -0.00131 -0.00133 -0.00132 -0.00132 -0.00134 2.65832 1.88273 2.36434 2.91996 2.91994 2.09781 2.09826 2.91965 2.09727 2.09869 2.92027 2.09799 2.09841 2.91962 2.09836 2.09516 2.92026 2.09817 2.09823 2.92331 2.09309 2.09519 2.92040 2.09822 2.09843 2.94196 2.87878 2.09094 2.92111 2.09834 2.09831 2.91800 2.09639 2.09629 2.08806 2.08711 2.08616 2.09109 2.09110 2.08948 1.90252 1.97790 1.90566 1.90787 1.90699 1.90712 1.85423 1.97667 1.90713 1.90673 1.90431 1.90973 1.85534 1.97862 1.90623 1.90775 1.90671 1.90659 1.85378 1.96794 1.90763 1.90250 1.91172 1.90835 1.86272 1.97881 1.90631 1.90726 1.90679 1.90693 1.85356 1.98917 1.90965 1.90907 1.89701 1.88646 1.86863 1.97916 1.90645 1.90737 1.90655 1.90658 1.85353 1.95233 1.93836 1.92038 1.88843 1.88970 1.87211 1.97881 1.90770 1.90832 1.90572 1.90569 1.85340 1.97241 1.90514 1.90477 1.91178 1.91196 1.85401 1.93085 1.91265 1.94422 1.88862 1.89569 1.89050 2.11866 1.94352 2.22043 1.93658 1.93668 1.94748 1.87748 1.88154 1.88128 -0.01505 3.09261 3.13489 1.00819 -1.01493 1.00499 -1.12171 3.13835 -1.01662 3.13987 1.11674 -3.14100 -1.01055 1.01078 -1.01184 1.11861 3.13994 1.01009 3.14055 -1.12131 3.13886 1.00824 -1.02164 -1.01604 3.13652 1.10664 1.00718 -1.12344 3.12987 3.13780 1.00706 -1.01378 1.00761 -1.12312 3.13922 -1.01334 3.13911 1.11827 -3.12554 1.02994 -1.01190 -0.99722 -3.12492 1.11641 1.03827 -1.08942 -3.13127 -3.13959 -1.00883 1.01212 -1.00913 1.12164 -3.14060 1.01179 -3.14063 -1.11968 3.00507 -1.16621 0.90394 -1.14346 0.96844 3.03859 0.87890 2.99080 -1.22223 3.13904 1.00866 -1.01335 1.00833 -1.12205 3.13912 -1.01223 3.14058 1.11856 1.02637 -1.05465 3.13681 -1.11422 3.08794 0.99621 -3.13787 1.06429 -1.02744 2.63054 -0.54743 -1.50355 1.60166 0.53152 -2.64645 -3.13942 1.01183 -1.00752 -1.00793 -3.13987 1.12397 1.01151 -1.12042 -3.13977 1.04249 -1.04379 3.14107 -3.11249 1.08443 -1.01390 -1.08538 3.11153 1.01320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000006 0.005052 0.001031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.314587e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 14 41 14 4 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 13 14 30 12 31 32 15 33 34 35 36 37 38 39 40 1.4067 0.9963 1.2512 1.5452 1.5452 1.1101 1.1103 1.545 1.1098 1.1106 1.5454 1.1102 1.1104 1.545 1.1104 1.1087 1.5453 1.1103 1.1103 1.5469 1.1076 1.1087 1.5454 1.1103 1.1104 1.5567 1.5235 1.1065 1.5458 1.1104 1.1104 1.5441 1.1094 1.1093 1.105 1.1045 1.1039 1.1066 1.1066 1.1057 -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 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 14 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 13 13 14 9 9 9 12 12 31 11 11 11 15 15 33 10 10 10 35 35 36 1 1 2 12 12 12 38 38 39 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 41 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 13 14 30 14 30 30 12 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 2 10 10 38 39 40 39 40 40 109.0068 113.3202 109.1877 109.3142 109.2649 109.2708 106.2386 113.2628 109.2698 109.246 109.1071 109.4157 106.3029 113.3715 109.2192 109.3066 109.2442 109.2367 106.2133 112.7447 109.3007 109.0105 109.5311 109.344 106.7285 113.3738 109.2241 109.279 109.2515 109.2599 106.2022 113.9785 109.4063 109.3774 108.6925 108.0909 107.0628 113.3987 109.2309 109.2826 109.237 109.2395 106.2001 111.8652 111.0533 110.0314 108.2078 108.2757 107.2503 113.3742 109.3046 109.3396 109.1914 109.1876 106.1922 113.0093 109.1575 109.1358 109.538 109.5449 106.2282 110.6341 109.5846 111.3968 108.2064 108.613 108.3192 121.3925 111.3529 127.2219 110.9571 110.961 111.58 107.5733 107.8068 107.7912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 14 14 14 30 30 30 8 8 13 13 30 30 9 9 9 31 31 31 32 32 32 11 11 11 33 33 33 34 34 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 2 10 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 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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 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 0 188.13789999999995 AuxInfo=1/0/N:15,13,12,11,9,7,5,3,4,6,8,10,14,1,2/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s11;s10;s1s2s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268646 0.000000 5.807989 5.759386 0.000000 5.104966 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.13231 0.85941 0.95415 0.86417 1.25571 1.01064 1.20790 0.50192 0.19583 0.41336 1.13248 0.85921 0.97431 0.83448 1.02809 1.29679 1.07582 0.37314 0.44242 0.20807 1.17427 0.81419 0.72468 0.60461 0.86623 0.89317 0.91295 0.04795 0.16278 0.19261 1.17426 0.81419 0.72450 0.60788 0.86577 0.89487 0.91393 0.04654 0.15670 0.19662 1.17427 0.81419 0.72504 0.60369 0.86620 0.89373 0.91284 0.04881 0.15967 0.19796 1.17425 0.81418 0.72398 0.61333 0.86607 0.89597 0.91567 0.03826 0.15370 0.18333 1.17427 0.81420 0.72543 0.60227 0.86746 0.89394 0.91237 0.04913 0.16032 0.19709 1.17428 0.81418 0.72494 0.62850 0.85133 0.89142 0.92745 0.04099 0.16696 0.19372 1.17427 0.81419 0.72536 0.60184 0.86765 0.89408 0.91119 0.04448 0.15999 0.19049 1.17426 0.81409 0.72803 0.56328 0.87998 0.84811 0.92454 0.02337 0.03531 0.14344 1.17427 0.81421 0.72627 0.59676 0.86779 0.89505 0.90872 0.03811 0.15916 0.18244 1.17426 0.81426 0.72627 0.58848 0.86392 0.89874 0.91196 0.05131 0.15623 0.18595 1.17421 0.81429 0.72561 0.69786 0.89047 0.89961 0.93636 0.17261 0.19400 0.23174 1.17462 0.81386 0.81033 0.23372 0.71915 0.88340 0.85055 0.18338 0.10384 0.08409 1.17422 0.81433 0.72689 0.66855 0.89625 0.90839 0.91744 0.17413 0.20046 0.22059 0.51937 0.28032 0.51927 0.28783 0.51885 0.27651 0.51910 0.28935 0.51939 0.27935 0.51933 0.28438 0.51878 0.28457 0.52028 0.26854 0.51924 0.27920 0.51926 0.28226 0.51542 0.26615 0.51787 0.27398 0.51920 0.28512 0.51936 0.28410 0.51691 0.24305 0.51910 0.28885 0.51908 0.28815 0.51954 0.28027 0.51948 0.27948 0.51178 0.24850 0.51445 0.26243 0.51505 0.26008 0.51569 0.27251 0.51569 0.27255 0.51628 0.26635 0.47927 0.14775 -0.3296 0.1852 -1.4677 1.5157 -98.4452 -89.5663 -100.3502 -0.8173 -7.9015 -0.3432 -2.3246 6.5543 -4.2296 -0.8173 -7.9015 -0.3432 84.4302 -34.5105 -1.8000 54.0764 -3.8824 -33.6250 -10.0210 5.7850 -0.8189 7.4063 -12925.2215 -514.1884 -293.6046 -206.3174 -213.4735 -200.4010 -12.6566 -9.5455 -0.2293 -2065.2354 -2298.8239 -163.0854 2.9454 -9.2688 19.6119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:15,13,12,11,9,7,5,3,4,6,8,10,14,1,2/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s11;s10;s1s2s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318971 0.000000 6.467556 5.532857 0.000000 5.638040 4.570557 1.545183 0.000000 7.948208 6.816923 1.545157 2.581747 0.000000 4.134150 3.414429 2.580787 1.545027 3.963941 0.000000 8.938577 7.928843 2.582650 3.965311 1.545355 5.163427 0.000000 3.717162 2.942979 3.958247 2.572926 5.154661 1.545004 6.503352 0.000000 10.387737 9.239713 3.965929 5.164583 2.582840 6.510392 1.545344 7.737485 0.000000 2.420772 2.488440 5.173356 3.966588 6.515032 2.592781 7.755957 1.546909 9.083495 0.000000 11.458854 10.413193 5.165890 6.512033 3.966423 7.746651 2.583246 9.070233 1.545399 10.339173 0.000000 12.883395 11.730230 6.513004 7.747820 5.166086 9.077940 3.966811 10.320709 2.583249 11.658803 1.545781 0.000000 3.161944 3.306040 6.496392 5.138762 7.718814 3.963427 9.058512 2.571007 10.300924 1.556744 11.630395 12.883811 0.000000 1.406655 1.251169 5.550636 4.543414 6.946591 3.137409 8.068462 2.531207 9.444859 1.523451 10.617130 11.978945 2.495286 0.000000 13.994205 12.928417 7.742644 9.073580 6.507758 10.323384 5.160012 11.638369 3.961819 12.915926 2.576775 1.544134 14.200468 13.171739 0.000000 6.209522 5.194490 1.110109 2.178866 2.179844 2.805567 2.811735 4.245947 4.252899 5.296376 5.283213 6.690501 6.711733 5.362467 7.819398 0.000000 6.514292 5.969024 1.110349 2.180685 2.180100 2.812443 2.811443 4.249784 4.254924 5.294644 5.285511 6.694646 6.657778 5.775475 7.824222 1.776115 0.000000 5.898926 4.414533 2.179721 1.109826 2.809346 2.177473 4.251923 2.798870 5.280370 4.251468 6.688684 7.823533 5.281793 4.659418 9.199725 2.534503 3.095734 0.000000 6.214930 5.300963 2.179975 1.110584 2.811870 2.182038 4.254071 2.800145 5.285068 4.244833 6.693432 7.830384 5.208774 5.125441 9.207005 3.094816 2.534972 1.776824 0.000000 8.133299 6.711158 2.179326 2.809393 1.110208 4.249170 2.179824 5.269712 2.809979 6.690684 4.252383 5.281372 7.813263 7.021019 6.684628 2.534172 3.095194 2.579813 3.135311 0.000000 8.369594 7.327938 2.180628 2.811262 1.110435 4.254692 2.179896 5.273343 2.812367 6.690162 4.255092 5.285960 7.767512 7.342324 6.689940 3.095926 2.536594 3.132784 2.584172 1.775969 0.000000 4.199347 4.077104 2.808784 2.180404 4.253195 1.110390 5.282358 2.183366 6.692139 2.822056 7.828232 9.211080 4.220103 3.513042 10.386271 3.126432 2.583188 3.094040 2.539513 4.785159 4.450608 0.000000 3.728190 2.834397 2.809381 2.175388 4.247775 1.108705 5.279937 2.179693 6.685161 2.836741 7.822947 9.202234 4.310073 2.797684 10.378334 2.577225 3.140926 2.522934 3.093364 4.434021 4.784885 1.780703 0.000000 8.751738 7.695466 2.809313 4.251455 2.179632 5.277728 1.110300 6.681182 2.179977 7.836997 2.811277 4.253476 9.212907 7.938661 5.275563 2.581264 3.131806 4.444122 4.786900 2.535782 3.095230 5.455617 5.158450 0.000000 8.975242 8.241719 2.813045 4.254834 2.180369 5.285093 1.110335 6.686564 2.180113 7.839499 2.812568 4.255836 9.176790 8.227313 5.279333 3.137594 2.584889 4.787828 4.447124 3.095630 2.534866 5.168061 5.466119 1.775834 0.000000 4.093210 2.686166 4.250614 2.809109 5.278595 2.179687 6.686685 1.107614 7.821167 2.172090 9.202750 10.383406 2.844413 2.725865 11.741916 4.440731 4.787508 2.578068 3.134412 5.157869 5.459484 3.096860 2.524533 6.808515 7.041868 0.000000 4.544823 3.985099 4.243441 2.800762 5.271164 2.180152 6.680113 1.108741 7.815606 2.165044 9.198045 10.379874 2.713037 3.470046 11.739366 4.777943 4.438195 3.123799 2.569525 5.448755 5.153687 2.538844 3.094430 7.030681 6.806775 1.782355 0.000000 10.527602 9.159517 4.251649 5.280227 2.810319 6.685816 2.179732 7.812492 1.110329 9.208051 2.179860 2.810550 10.369666 9.497332 4.249259 4.443070 4.787274 5.160007 5.462477 2.580198 3.134841 7.040266 6.802802 2.535500 3.095434 7.738051 7.934546 0.000000 10.715692 9.624681 4.255665 5.284803 2.812603 6.693360 2.180487 7.818985 1.110443 9.211984 2.179977 2.812289 10.339503 9.741583 4.251976 4.789014 4.450096 5.460734 5.169307 3.133855 2.585137 6.821460 7.040535 3.095899 2.535758 7.946086 7.738814 1.775919 0.000000 2.456762 3.280891 5.259933 4.238707 6.673632 2.789178 7.805173 2.188580 9.190904 1.106503 10.370186 11.737707 2.174430 2.131908 12.936068 5.424792 5.146831 4.770052 4.446732 7.021620 6.810274 2.563796 3.100384 7.915190 7.731587 3.090920 2.568563 9.444435 9.292808 0.000000 11.313442 10.236523 5.282822 6.690133 4.254048 7.823175 2.811969 9.198493 2.180787 10.399932 1.110396 2.179653 11.750914 10.518654 2.801800 5.164187 5.462454 6.812623 7.044122 4.445773 4.789181 7.945933 7.741333 2.582933 3.135392 9.291669 9.455652 2.536635 3.096116 10.452982 0.000000 11.491218 10.656956 5.288219 6.695618 4.257130 7.831832 2.814540 9.206002 2.181229 10.405634 1.110382 2.179592 11.726353 10.742031 2.803743 5.467008 5.172010 7.044701 6.820935 4.789455 4.450018 7.755158 7.953392 3.137075 2.587129 9.467400 9.293848 3.096297 2.535945 10.318583 1.775832 0.000000 13.148558 12.035186 6.692635 7.827944 5.284025 9.209444 4.253601 10.381503 2.810713 11.758677 2.178444 1.109361 12.914293 12.213648 2.181925 7.042582 6.819545 7.945934 7.752346 5.460026 5.168181 9.304807 9.462849 4.786756 4.447392 10.477431 10.321843 3.132922 2.583048 11.817108 3.093658 2.532768 0.000000 12.991891 11.662747 6.686397 7.820831 5.279138 9.199971 4.250263 10.372417 2.808077 11.751433 2.178127 1.109313 12.934133 12.015806 2.181979 6.808712 7.040620 7.738356 7.946642 5.158553 5.460032 9.462442 9.283573 4.442496 4.785882 10.316386 10.465060 2.578357 3.131742 11.932587 2.534184 3.093369 1.774567 0.000000 3.673869 3.182395 6.736121 5.303075 7.851419 4.303460 9.250633 2.820353 10.416850 2.203808 11.794725 12.989205 1.104968 2.776848 14.346862 6.913326 7.066328 5.213388 5.410807 7.789575 7.925974 4.801714 4.574678 9.379621 9.495548 2.647280 3.023885 10.368081 10.475038 3.099141 11.896106 11.991312 13.035587 12.945485 0.000000 4.087701 4.294663 6.620702 5.228338 7.753097 4.213750 9.126349 2.816793 10.307878 2.189960 11.666932 12.874757 1.104456 3.458150 14.217735 7.007158 6.704556 5.461612 5.063235 7.911080 7.644744 4.343386 4.800743 9.409203 9.188878 3.230736 2.502676 10.425154 10.228694 2.509423 11.889366 11.719425 12.811144 12.964117 1.789798 0.000000 2.909798 3.648417 7.365845 6.088373 8.662785 4.791600 9.945576 3.535238 11.241820 2.212704 12.527213 13.822812 1.103933 2.732356 15.103157 7.504307 7.455082 6.273915 6.210638 8.792553 8.751296 4.924290 5.006563 10.047093 10.013886 3.841980 3.745465 11.339827 11.312278 2.522533 12.607777 12.585181 13.879748 13.897913 1.793959 1.790233 0.000000 13.916042 12.824610 7.860172 9.239305 6.723072 10.419924 5.317174 11.776101 4.283512 13.003516 2.843556 2.197971 14.337044 13.131830 1.106551 7.779557 7.985368 9.325121 9.500546 6.842288 7.075309 10.515538 10.356631 5.198337 5.498889 11.847594 11.978727 4.471042 4.815340 13.042603 2.615434 3.166706 3.108199 2.547735 14.466631 14.437897 15.208596 0.000000 14.062293 13.165424 7.864662 9.244633 6.726267 10.427480 5.319030 11.783389 4.284738 13.009242 2.843051 2.198033 14.318256 13.313290 1.106568 7.985361 7.788957 9.498526 9.336986 7.073241 6.850664 10.372085 10.517695 5.496291 5.204084 11.988272 11.852341 4.813985 4.475446 12.935440 3.162712 2.616959 2.548349 3.108287 14.547108 14.299111 15.191055 1.785594 0.000000 14.985693 13.852851 8.673484 9.944013 7.363144 11.249057 6.100405 12.516574 4.782149 13.836595 3.540557 2.205186 15.080360 14.121033 1.105700 8.789494 8.794881 10.016730 10.024822 7.463292 7.469059 11.344851 11.335159 6.265661 6.269314 12.579881 12.577756 4.938274 4.940971 13.887635 3.819048 3.820046 2.530271 2.531067 15.190730 15.070125 16.009645 1.787554 1.787390 0.000000 0.996294 2.386239 6.934227 6.202472 8.398795 4.758839 9.318469 4.452051 10.767701 3.285647 11.785981 13.216773 3.971572 1.970819 14.285999 6.530668 7.045684 6.366417 6.890010 8.518383 8.920692 4.912060 4.158196 9.020328 9.404671 4.668062 5.368547 10.858747 11.181565 3.427304 11.551437 11.857973 13.555329 13.286620 4.304501 4.967941 3.669389 14.133623 14.387025 15.284831 0.000000 1.9981928 0.1031314 0.1007044 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= 189 189 190 190 190 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 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 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= 10153 NPrTT= 49848 LenC2= 7912 LenP2D= 24902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.17D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 187 188 188 189 189 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -660.064094518401 -660.240345809933 -0.176251291532 -660.417563695089 -0.177217885156 -659.091889816695 1.325673878395 -660.395877253164 -1.303987436470 -660.554168953627 -0.158291700463 -660.554288923536 -0.000119969909 -660.554740055487 -0.000451131951 -660.554749912807 -0.000009857320 -660.554797829314 -0.000047916507 -660.554797466394 0.000000362920 -660.554797998617 -0.000000532223 -660.554798009930 -0.000000011313 -660.554798020619 -0.000000010689 -660.554798021218 -0.000000000599 -660.554798021237 -0.000000000019 -660.554798021 16 6.578865264214e+02 -3.440719913131e+03 1.170802506740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 402653184 MDV= 192312961 LenX= 192312961 LenY= 192271716 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29690433e-01 7.28737379e-02 -5.77453438e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001373238 -0.012314089 -0.029336380 0.004744381 -0.008332278 0.043369751 0.000511461 -0.002313655 -0.002013021 -0.002981774 0.001477550 -0.000348785 0.007036293 -0.001057679 -0.000557465 0.001567081 0.000661718 -0.001355606 0.000575110 0.006130146 0.003183926 -0.006493870 -0.004535357 0.005753942 -0.002500813 -0.004321796 -0.001812895 -0.001230777 0.001178545 -0.004082830 0.003280700 0.003890919 0.003043067 0.002799922 -0.002894846 -0.002680920 0.007660985 0.003392639 0.001441768 -0.012180344 0.027311865 -0.017621169 -0.006026103 0.001426514 0.001348877 0.000850506 -0.008195915 0.002528214 0.000160424 -0.002163217 -0.008347869 0.001002649 0.001957681 0.008136574 -0.000994508 0.008699091 -0.002271883 -0.001144764 0.001859817 0.008161553 -0.001359019 0.008050510 -0.002429166 -0.001319749 -0.002531886 -0.008128027 0.001918234 -0.007840762 0.002786853 0.000455363 -0.007898312 0.002342991 0.000309363 -0.001835063 -0.008143377 0.002461276 0.001272412 0.006811001 0.001345388 0.006122456 -0.003808507 0.000043268 0.001592415 0.008034976 0.000149918 0.007902260 -0.002236914 -0.000590999 -0.003423429 -0.005030363 0.000142246 -0.008154148 0.001993688 -0.000735757 -0.001319488 -0.008082612 0.000376833 0.008173785 -0.001388841 0.001084351 0.001673263 0.007898822 -0.000942284 0.000025015 0.005722556 -0.001082170 0.005308383 -0.003180119 0.006574047 -0.000945339 -0.002254358 -0.000278326 -0.007224425 0.001680147 -0.000815322 -0.001082408 -0.007249458 -0.008056688 0.001027970 0.001178215 0.002310232 -0.010750862 0.006943643 0.043369751 0.007203749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -660.562952497503 -660.563022502063 -0.000070004560 -660.563157263064 -0.000134761001 -660.563157208090 0.000000054974 -660.563157481752 -0.000000273661 -660.563157493413 -0.000000011661 -660.563157517730 -0.000000024317 -660.563157519448 -0.000000001718 -660.563157519516 -0.000000000068 -660.563157519506 0.000000000010 -660.563157520 10 6.570215695463e+02 -3.416293207464e+03 1.159182095473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 402653184 MDV= 192312961 LenX= 192312961 LenY= 192271716 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809135 -18.765614 -10.033765 -9.922393 -9.896313 -9.893226 -9.886048 -9.883933 -9.883883 -9.882365 -9.881730 -9.881395 -9.881195 -9.881071 -9.875897 -1.014120 -0.933777 -0.744490 -0.724822 -0.708724 -0.684438 -0.653426 -0.618023 -0.604191 -0.577516 -0.540358 -0.512952 -0.510276 -0.504976 -0.502216 -0.456132 -0.424225 -0.413648 -0.410907 -0.402810 -0.389300 -0.385063 -0.376016 -0.362124 -0.362003 -0.357686 -0.351023 -0.339430 -0.335191 -0.324463 -0.321298 -0.316754 -0.305351 -0.300126 -0.288821 -0.285717 -0.283385 -0.277933 -0.276350 -0.272345 -0.271748 -0.268394 -0.267172 -0.249120 -0.230522 -0.050774 0.038356 0.085671 0.087565 0.088640 0.093234 0.099669 0.106698 0.117549 0.120768 0.124973 0.135263 0.143548 0.143933 0.148622 0.151073 0.153868 0.159435 0.168253 0.169823 0.170985 0.176800 0.180076 0.182313 0.183909 0.192312 0.196922 0.200007 0.200815 0.205509 0.207220 0.213109 0.218668 0.229753 0.232977 0.236436 0.241768 0.246682 0.247009 0.264846 0.271545 0.280944 0.282240 0.288287 0.292542 0.302782 0.310491 0.312353 0.317089 0.325591 0.333413 0.341700 0.347033 0.361168 0.365538 0.375531 0.382202 0.389733 0.394205 0.400628 0.412407 0.426429 0.427133 0.442627 0.458002 0.476148 0.480335 0.484266 0.498463 0.503193 0.509731 0.516764 0.523688 0.533564 0.555812 0.559233 0.564431 0.596966 0.616646 0.620666 0.666215 0.724557 0.742089 0.794188 0.810137 0.832272 0.842803 0.859146 0.881994 0.886986 0.922274 0.933212 0.960857 0.968978 0.976342 0.987857 0.990170 1.003269 1.011015 1.022121 1.025752 1.037563 1.057339 1.069989 1.087109 1.091964 1.095681 1.114139 1.128679 1.144043 1.147595 1.171530 1.177625 1.183697 1.185726 1.201181 1.201944 1.231181 1.245432 1.277691 1.328831 1.335392 1.409141 1.485556 1.562707 1.609024 1.721186 22.397517 22.494872 22.543314 22.574826 22.596502 22.616188 22.633972 22.651446 22.665579 22.678185 22.691125 22.696810 22.697918 41.457939 41.540360 29.116138 29.117067 15.957300 15.957457 15.956826 15.957625 15.957835 15.958072 15.958936 15.958126 15.958184 15.958245 15.958349 15.957847 15.957733 2.508974 2.858257 1.390027 1.322792 1.344225 1.366805 1.390487 1.408215 1.627667 1.488069 1.509270 1.403258 1.332546 1.224062 1.373561 1.229458 0.863343 1.617686 1.489827 1.261652 1.119588 1.096691 1.070980 1.094928 1.123815 1.302211 1.599213 1.156118 1.117244 1.403193 1.541286 1.201184 1.226944 1.185232 1.238825 1.138993 1.437577 1.204865 1.641407 1.278715 1.565021 1.104293 1.004693 1.558942 2.402906 2.298678 1.541621 1.141549 1.006772 0.953669 0.950108 1.009181 1.114408 1.049344 1.068424 1.726235 1.168131 1.217711 1.240621 0.910609 0.983352 1.432383 1.263319 1.028040 1.157315 1.310439 1.189591 1.136658 0.840167 1.315194 1.313954 1.274778 1.121350 1.075843 1.084546 1.300755 1.460350 1.474040 1.332452 1.394152 1.358074 1.213964 1.595992 1.678854 1.536963 1.556819 1.432467 1.409856 1.500738 1.802739 1.311707 1.054194 1.016983 1.256952 1.780936 1.550025 1.550793 1.416441 1.748614 1.755700 1.683904 1.595639 1.622594 1.727952 2.110193 1.944140 2.389550 1.727828 1.950514 2.130322 1.891322 2.319261 2.624086 2.555808 2.251016 2.505212 2.490516 2.167333 2.287892 1.390652 1.300104 1.980185 2.503387 1.944671 2.099554 2.466060 2.209377 2.428204 2.683754 2.655208 2.826980 3.047407 2.701313 2.817628 3.000999 2.988332 2.970540 3.069640 3.131778 2.416300 3.024849 2.937904 2.991415 3.034669 2.890535 2.756774 2.965781 2.856537 2.624079 2.575876 2.607213 2.600012 2.599412 2.641724 2.570663 2.573667 2.620338 2.559038 2.563891 2.564456 2.602200 2.711884 2.649492 2.647786 2.737030 2.826458 2.772884 2.772773 2.843950 2.889987 4.818589 5.118082 57.404552 57.415520 57.416172 57.415389 57.412140 57.406886 57.400821 57.393630 57.385688 57.380021 57.376942 57.372878 57.372541 105.854123 105.841575 6.570215695463D+02 PT3994.500S 2017-07-30T10:59:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.395406 -0.224787 -0.393423 -0.395258 -0.396395 -0.378743 -0.396468 -0.413760 -0.383568 -0.134421 -0.362775 -0.371379 -0.736768 0.143067 -0.701241 0.200307 0.192904 0.204638 0.191550 0.201257 0.196288 0.196642 0.211179 0.201553 0.198479 0.218432 0.208159 0.195684 0.196541 0.240038 0.192050 0.192770 0.200192 0.201042 0.239722 0.223115 0.224862 0.211806 0.211754 0.217375 0.372983 0.00000 -9.89323 -9.88605 -9.88393 -9.88388 -9.88236 -9.88173 -9.88140 -9.88119 -9.88107 -9.87590 -1.01412 -0.93378 -0.74449 -0.72482 -0.70872 -0.68444 -0.65343 -0.61802 -0.60419 -0.57752 -0.54036 -0.51295 -0.51028 -0.50498 -0.50222 -0.45613 -0.42422 -0.41365 -0.41091 -0.40281 -0.38930 -0.38506 -0.37602 -0.36212 -0.36200 -0.35769 -0.35102 -0.33943 -0.33519 -0.32446 -0.32130 -0.31675 -0.30535 -0.30013 -0.28882 -0.28572 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.13239 0.85935 0.95561 0.88932 1.19604 1.04827 1.19547 0.44339 0.26724 0.43157 1.13254 0.85915 0.97722 0.84993 1.08717 1.23696 1.05133 0.38726 0.41640 0.23876 1.17431 0.81421 0.72337 0.61990 0.85935 0.88902 0.90320 0.05091 0.16282 0.19066 1.17431 0.81421 0.72324 0.62224 0.85862 0.88736 0.90613 0.04639 0.15867 0.19119 1.17431 0.81421 0.72353 0.61875 0.85953 0.88782 0.90374 0.05056 0.16158 0.19117 1.17429 0.81420 0.72266 0.62639 0.85814 0.89457 0.90418 0.04553 0.16722 0.17689 1.17431 0.81421 0.72358 0.61850 0.85949 0.88831 0.90302 0.04963 0.16247 0.18863 1.17430 0.81420 0.72252 0.64218 0.84606 0.89033 0.92062 0.04358 0.16414 0.18357 1.17431 0.81422 0.72387 0.61769 0.85984 0.88790 0.90319 0.04812 0.15906 0.18463 1.17431 0.81408 0.72699 0.57998 0.87674 0.83681 0.91787 0.02527 0.03341 0.14733 1.17432 0.81423 0.72489 0.61168 0.85893 0.88760 0.90252 0.04021 0.15748 0.18142 1.17431 0.81428 0.72450 0.60690 0.85343 0.88970 0.90541 0.05092 0.15496 0.18237 1.17425 0.81429 0.72517 0.70902 0.88314 0.88970 0.92894 0.17532 0.18954 0.22619 1.17474 0.81386 0.81197 0.26198 0.72319 0.86182 0.82011 0.15465 0.12102 0.09563 1.17427 0.81436 0.72499 0.68404 0.88637 0.90057 0.91136 0.17361 0.20278 0.22438 0.51369 0.28956 0.51397 0.29359 0.51351 0.28726 0.51384 0.29692 0.51384 0.29148 0.51390 0.29399 0.51366 0.29889 0.51368 0.26919 0.51374 0.29355 0.51384 0.29460 0.51046 0.26814 0.51344 0.29024 0.51366 0.29660 0.51367 0.29736 0.51171 0.25029 0.51351 0.29871 0.51357 0.29903 0.51420 0.29128 0.51418 0.29088 0.50921 0.26338 0.51011 0.26617 0.51001 0.25484 0.51095 0.27927 0.51097 0.27958 0.51144 0.27378 0.47375 0.15354 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.418647 -0.236720 -0.387754 -0.382342 -0.385203 -0.384079 -0.382170 -0.401499 -0.372821 -0.132801 -0.353277 -0.356770 -0.715571 0.161038 -0.696736 0.196750 0.192441 0.199233 0.189231 0.194681 0.192107 0.187443 0.217127 0.192708 0.191558 0.221409 0.196317 0.189742 0.188967 0.237995 0.187778 0.187398 0.194521 0.194932 0.227414 0.223720 0.235158 0.209779 0.209448 0.214780 0.372714 0.00000 1.63508479e-01 2.51106910e-01 -4.96963243e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4156 0.6383 -1.2632 1.4750 -92.1478 -91.4800 -99.9954 0.1246 -4.3316 0.1243 2.3933 3.0611 -5.4544 0.1246 -4.3316 0.1243 129.5638 -26.2657 -3.3034 51.7497 -10.2381 -5.9579 -4.8963 6.3646 -1.5161 4.5775 -13019.5473 -532.0441 -290.9657 -235.4706 15.8162 -146.8110 -2.0363 2.0240 15.9871 -2111.1664 -2348.8994 -163.7543 -19.6784 -2.6640 32.9065 0 -660.5631575 4.054E-9 1.157E-5 1.7793679,2.2758189,-4.0551868,0.092652,-3.2204318,0.0923895 C01 [X(C13H26O2)] 0.1635085 0.2511069 -0.4969632 @ 0.000022324 -0.000029307 -0.000031807 0.000007293 -0.000000634 -0.000013445 0.000004618 0.000001045 -0.000004276 0.000002304 -0.000000867 -0.000006387 -0.000006551 -0.000001257 0.000001036 -0.000000175 0.000010344 -0.000007031 0.000004243 0.000003332 0.000001508 -0.000001075 0.000009629 0.000006235 0.000006496 -0.000003000 -0.000000806 -0.000052099 -0.000054512 -0.000008761 0.000000604 -0.000000299 0.000005573 0.000000642 -0.000010203 0.000010207 0.000026064 0.000029779 0.000011982 -0.000019609 0.000050568 0.000028243 0.000000651 0.000003443 -0.000001801 0.000001450 -0.000004889 0.000002195 -0.000001086 0.000001694 -0.000004749 -0.000000673 0.000000661 0.000004838 -0.000001962 0.000002974 0.000002659 0.000000784 -0.000001940 0.000006336 0.000001498 0.000002355 0.000002626 -0.000007221 -0.000000524 -0.000011857 0.000001685 -0.000000740 0.000003357 0.000001236 -0.000006899 0.000001339 -0.000001244 0.000001046 -0.000001547 0.000004129 0.000003842 0.000001926 0.000004950 0.000003252 -0.000003293 0.000000553 -0.000001912 0.000007145 -0.000001803 -0.000000463 0.000003002 0.000003474 0.000018696 0.000001035 0.000001843 -0.000005083 0.000004109 -0.000001187 -0.000002064 0.000000261 0.000003222 -0.000000017 0.000000254 -0.000000485 0.000001443 0.000005860 -0.000007231 -0.000001687 -0.000006533 0.000000459 0.000004024 -0.000003907 0.000006406 0.000000357 -0.000010136 0.000001056 -0.000010287 -0.000000861 -0.000007419 0.000000696 0.000003217 -0.000006436 -0.000010387 0.000010557 0.000008274 -0.000002207 -0.000008302 188.13789999999995 AuxInfo=1/0/N:15,13,12,11,9,7,5,3,4,6,8,10,14,1,2/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s11;s10;s1s2s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000102893 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,13,12,11,9,7,5,3,4,6,8,10,14,1,2/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s11;s10;s1s2s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1196.inp" -scrdir="/scratch/" chk=000102893-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102893 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000062 0.000016 0.089590 0.021963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.395302e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 939.5264006093 202 464 202 60 60 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 0 188.13789999999995 AuxInfo=1/0/N:15,13,12,11,9,7,5,3,4,6,8,10,14,1,2/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s11;s10;s1s2s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318970 0.000000 6.467555 5.532857 0.000000 5.638039 4.570557 1.545183 0.000000 7.948208 6.816923 1.545157 2.581748 0.000000 4.134150 3.414429 2.580786 1.545026 3.963941 0.000000 8.938576 7.928843 2.582650 3.965312 1.545354 5.163426 0.000000 3.717162 2.942979 3.958247 2.572926 5.154661 1.545004 6.503352 0.000000 10.387737 9.239714 3.965930 5.164584 2.582840 6.510392 1.545344 7.737486 0.000000 2.420772 2.488440 5.173356 3.966588 6.515032 2.592781 7.755957 1.546909 9.083496 0.000000 11.458854 10.413194 5.165890 6.512033 3.966423 7.746651 2.583247 9.070233 1.545399 10.339173 0.000000 12.883394 11.730230 6.513004 7.747821 5.166085 9.077940 3.966811 10.320709 2.583249 11.658803 1.545780 0.000000 3.161943 3.306040 6.496392 5.138762 7.718814 3.963427 9.058511 2.571008 10.300924 1.556744 11.630395 12.883811 0.000000 1.406655 1.251169 5.550636 4.543414 6.946591 3.137409 8.068462 2.531207 9.444860 1.523450 10.617131 11.978945 2.495285 0.000000 13.994205 12.928417 7.742644 9.073581 6.507758 10.323384 5.160013 11.638369 3.961819 12.915927 2.576775 1.544135 14.200468 13.171739 0.000000 6.209522 5.194490 1.110109 2.178867 2.179845 2.805567 2.811735 4.245947 4.252900 5.296376 5.283213 6.690501 6.711733 5.362467 7.819399 0.000000 6.514291 5.969025 1.110348 2.180686 2.180100 2.812443 2.811443 4.249784 4.254924 5.294645 5.285511 6.694645 6.657778 5.775476 7.824222 1.776114 0.000000 5.898926 4.414533 2.179721 1.109826 2.809347 2.177473 4.251923 2.798871 5.280370 4.251468 6.688684 7.823533 5.281793 4.659419 9.199725 2.534504 3.095734 0.000000 6.214929 5.300963 2.179975 1.110584 2.811871 2.182037 4.254071 2.800144 5.285069 4.244833 6.693433 7.830385 5.208773 5.125441 9.207006 3.094816 2.534972 1.776824 0.000000 8.133298 6.711158 2.179326 2.809393 1.110208 4.249170 2.179824 5.269711 2.809979 6.690684 4.252383 5.281373 7.813263 7.021018 6.684628 2.534172 3.095193 2.579812 3.135310 0.000000 8.369594 7.327938 2.180628 2.811262 1.110436 4.254692 2.179896 5.273343 2.812367 6.690162 4.255092 5.285959 7.767512 7.342325 6.689941 3.095926 2.536594 3.132784 2.584173 1.775969 0.000000 4.199347 4.077104 2.808784 2.180404 4.253195 1.110391 5.282358 2.183366 6.692139 2.822057 7.828233 9.211079 4.220103 3.513042 10.386272 3.126432 2.583188 3.094041 2.539513 4.785159 4.450608 0.000000 3.728190 2.834397 2.809381 2.175387 4.247775 1.108705 5.279936 2.179692 6.685161 2.836741 7.822948 9.202234 4.310073 2.797684 10.378335 2.577225 3.140926 2.522934 3.093363 4.434021 4.784885 1.780703 0.000000 8.751738 7.695466 2.809313 4.251455 2.179632 5.277728 1.110300 6.681182 2.179977 7.836997 2.811277 4.253476 9.212907 7.938661 5.275563 2.581264 3.131805 4.444121 4.786900 2.535782 3.095230 5.455617 5.158450 0.000000 8.975242 8.241719 2.813046 4.254835 2.180369 5.285093 1.110335 6.686564 2.180113 7.839500 2.812568 4.255835 9.176791 8.227313 5.279333 3.137595 2.584889 4.787829 4.447124 3.095630 2.534866 5.168061 5.466119 1.775834 0.000000 4.093210 2.686167 4.250613 2.809109 5.278594 2.179687 6.686685 1.107614 7.821167 2.172091 9.202750 10.383405 2.844413 2.725866 11.741916 4.440731 4.787507 2.578068 3.134411 5.157868 5.459484 3.096860 2.524533 6.808514 7.041868 0.000000 4.544823 3.985099 4.243440 2.800762 5.271164 2.180152 6.680112 1.108741 7.815606 2.165044 9.198045 10.379873 2.713037 3.470047 11.739365 4.777942 4.438195 3.123799 2.569524 5.448754 5.153686 2.538844 3.094429 7.030681 6.806775 1.782355 0.000000 10.527602 9.159517 4.251649 5.280227 2.810318 6.685815 2.179732 7.812492 1.110329 9.208051 2.179860 2.810550 10.369666 9.497332 4.249260 4.443071 4.787274 5.160007 5.462477 2.580198 3.134841 7.040266 6.802801 2.535500 3.095433 7.738050 7.934546 0.000000 10.715692 9.624682 4.255666 5.284803 2.812603 6.693360 2.180488 7.818985 1.110443 9.211984 2.179978 2.812289 10.339503 9.741583 4.251976 4.789015 4.450097 5.460734 5.169307 3.133856 2.585137 6.821460 7.040536 3.095899 2.535758 7.946085 7.738813 1.775918 0.000000 2.456762 3.280891 5.259932 4.238707 6.673632 2.789178 7.805173 2.188580 9.190904 1.106503 10.370186 11.737707 2.174430 2.131908 12.936069 5.424792 5.146831 4.770052 4.446731 7.021620 6.810274 2.563796 3.100384 7.915190 7.731587 3.090920 2.568563 9.444435 9.292808 0.000000 11.313442 10.236524 5.282822 6.690133 4.254047 7.823175 2.811969 9.198493 2.180786 10.399932 1.110396 2.179653 11.750914 10.518654 2.801800 5.164187 5.462454 6.812623 7.044122 4.445773 4.789181 7.945933 7.741333 2.582933 3.135392 9.291668 9.455651 2.536635 3.096116 10.452982 0.000000 11.491218 10.656957 5.288219 6.695619 4.257130 7.831832 2.814541 9.206002 2.181229 10.405634 1.110382 2.179592 11.726353 10.742031 2.803743 5.467008 5.172011 7.044701 6.820936 4.789456 4.450019 7.755159 7.953393 3.137076 2.587130 9.467400 9.293848 3.096298 2.535947 10.318583 1.775832 0.000000 13.148557 12.035187 6.692635 7.827944 5.284024 9.209444 4.253601 10.381503 2.810713 11.758677 2.178443 1.109361 12.914293 12.213648 2.181925 7.042582 6.819544 7.945933 7.752346 5.460026 5.168181 9.304807 9.462849 4.786756 4.447392 10.477431 10.321843 3.132923 2.583048 11.817107 3.093658 2.532768 0.000000 12.991891 11.662748 6.686397 7.820832 5.279138 9.199971 4.250263 10.372418 2.808077 11.751434 2.178127 1.109313 12.934133 12.015806 2.181979 6.808712 7.040621 7.738356 7.946643 5.158554 5.460032 9.462443 9.283574 4.442496 4.785882 10.316386 10.465061 2.578358 3.131743 11.932587 2.534184 3.093370 1.774568 0.000000 3.673869 3.182395 6.736120 5.303074 7.851419 4.303461 9.250633 2.820354 10.416851 2.203807 11.794725 12.989204 1.104969 2.776848 14.346862 6.913326 7.066328 5.213389 5.410806 7.789575 7.925974 4.801714 4.574678 9.379621 9.495548 2.647280 3.023885 10.368081 10.475038 3.099141 11.896106 11.991313 13.035587 12.945485 0.000000 4.087700 4.294663 6.620702 5.228338 7.753097 4.213750 9.126349 2.816793 10.307878 2.189960 11.666932 12.874757 1.104456 3.458150 14.217736 7.007157 6.704556 5.461612 5.063234 7.911080 7.644744 4.343386 4.800743 9.409203 9.188878 3.230735 2.502677 10.425154 10.228694 2.509423 11.889366 11.719426 12.811144 12.964118 1.789798 0.000000 2.909797 3.648417 7.365845 6.088372 8.662785 4.791600 9.945576 3.535238 11.241820 2.212703 12.527213 13.822812 1.103933 2.732356 15.103157 7.504307 7.455082 6.273916 6.210638 8.792552 8.751296 4.924290 5.006562 10.047093 10.013886 3.841980 3.745465 11.339826 11.312278 2.522533 12.607776 12.585181 13.879747 13.897913 1.793959 1.790233 0.000000 13.916042 12.824610 7.860172 9.239306 6.723071 10.419924 5.317174 11.776101 4.283512 13.003516 2.843556 2.197972 14.337044 13.131830 1.106551 7.779558 7.985368 9.325121 9.500547 6.842289 7.075310 10.515539 10.356632 5.198337 5.498889 11.847594 11.978727 4.471042 4.815340 13.042603 2.615434 3.166706 3.108199 2.547735 14.466631 14.437897 15.208596 0.000000 14.062292 13.165425 7.864662 9.244634 6.726267 10.427480 5.319031 11.783389 4.284738 13.009242 2.843051 2.198033 14.318256 13.313290 1.106568 7.985362 7.788957 9.498526 9.336986 7.073241 6.850664 10.372085 10.517695 5.496291 5.204084 11.988272 11.852340 4.813986 4.475446 12.935439 3.162712 2.616959 2.548348 3.108287 14.547108 14.299111 15.191055 1.785595 0.000000 14.985693 13.852852 8.673484 9.944014 7.363144 11.249057 6.100405 12.516574 4.782149 13.836595 3.540557 2.205187 15.080360 14.121033 1.105699 8.789495 8.794881 10.016730 10.024822 7.463293 7.469059 11.344851 11.335160 6.265661 6.269314 12.579881 12.577755 4.938274 4.940971 13.887635 3.819048 3.820045 2.530271 2.531067 15.190730 15.070125 16.009645 1.787554 1.787390 0.000000 0.996294 2.386239 6.934226 6.202471 8.398795 4.758839 9.318469 4.452051 10.767701 3.285647 11.785981 13.216773 3.971572 1.970819 14.285999 6.530667 7.045684 6.366417 6.890009 8.518382 8.920692 4.912060 4.158196 9.020327 9.404671 4.668062 5.368546 10.858747 11.181565 3.427304 11.551437 11.857973 13.555329 13.286620 4.304500 4.967941 3.669389 14.133623 14.387025 15.284830 0.000000 C13H26O2 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 0 188.13789999999995 AuxInfo=1/0/N:15,13,12,11,9,7,5,3,4,6,8,10,14,1,2/CRV:13.3,15.1/rA:41OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s11;s10;s1s2s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9981932 0.1031314 0.1007044 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= 10153 NPrTT= 49848 LenC2= 7912 LenP2D= 24902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.17D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 187 187 188 188 189 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -660.095962508344 -660.261259791971 -0.165297283627 -660.405062889504 -0.143803097532 -659.080400575237 1.324662314267 -660.410319830286 -1.329919255050 -660.561195087382 -0.150875257096 -660.562218620851 -0.001023533469 -660.562947422634 -0.000728801783 -660.562977617509 -0.000030194875 -660.563151172201 -0.000173554692 -660.563149391309 0.000001780892 -660.563151464590 -0.000002073281 -660.563151505336 -0.000000040746 -660.563151514079 -0.000000008743 -660.563151515887 -0.000000001808 -660.563151515915 -0.000000000028 -660.563151515927 -0.000000000012 -660.563151516 17 6.570216145199e+02 -3.416293293333e+03 1.159182126688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523180. IVT= 143812 IEndB= 143812 NGot= 402653184 MDV= 192312617 LenX= 192312617 LenY= 192271372 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= 20503 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214391327. 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= 20503 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= 8.52D-15 1.00D-09 XBig12= 1.33D+02 3.07D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 1.88D+01 1.33D+00. 123 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 4.02D-02 3.00D-02. 122 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 1.12D-05 2.97D-04. 47 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 5.05D-10 2.08D-06. 3 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 1.80D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 541 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.179 0.556 134.240 4.358 -0.723 124.818 217.936 -4.365 220.923 15.148 5.347 236.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1791.700S 2017-07-30T11:07:45.000+02:00 -18.80913 -18.76561 -10.03377 -9.92239 -9.89631 -9.89323 -9.88605 -9.88393 -9.88388 -9.88236 -9.88173 -9.88139 -9.88119 -9.88107 -9.87590 -1.01412 -0.93378 -0.74449 -0.72482 -0.70872 -0.68444 -0.65343 -0.61802 -0.60419 -0.57752 -0.54036 -0.51295 -0.51028 -0.50498 -0.50222 -0.45613 -0.42422 -0.41365 -0.41091 -0.40281 -0.38930 -0.38506 -0.37602 -0.36212 -0.36200 -0.35769 -0.35102 -0.33943 -0.33519 -0.32446 -0.32130 -0.31675 -0.30535 -0.30013 -0.28882 -0.28572 -0.28338 -0.27793 -0.27635 -0.27234 -0.27175 -0.26839 -0.26717 -0.24912 -0.23052 -0.05077 0.03836 0.08567 0.08756 0.08864 0.09323 0.09967 0.10670 0.11755 0.12077 0.12497 0.13526 0.14355 0.14393 0.14862 0.15107 0.15387 0.15944 0.16825 0.16982 0.17099 0.17680 0.18008 0.18231 0.18391 0.19231 0.19692 0.20001 0.20081 0.20551 0.20722 0.21311 0.21867 0.22975 0.23298 0.23644 0.24177 0.24668 0.24701 0.26485 0.27154 0.28094 0.28224 0.28829 0.29254 0.30278 0.31049 0.31235 0.31709 0.32559 0.33341 0.34170 0.34703 0.36117 0.36554 0.37553 0.38219 0.38973 0.39420 0.40063 0.41241 0.42643 0.42713 0.44263 0.45800 0.47615 0.48034 0.48427 0.49846 0.50319 0.50973 0.51676 0.52369 0.53356 0.55581 0.55923 0.56443 0.59697 0.61665 0.62066 0.66622 0.72456 0.74209 0.79419 0.81014 0.83227 0.84280 0.85915 0.88200 0.88699 0.92228 0.93321 0.96086 0.96898 0.97634 0.98786 0.99017 1.00327 1.01102 1.02212 1.02575 1.03756 1.05734 1.06999 1.08711 1.09196 1.09568 1.11414 1.12868 1.14404 1.14760 1.17153 1.17763 1.18370 1.18573 1.20118 1.20194 1.23119 1.24543 1.27769 1.32883 1.33539 1.40915 1.48556 1.56271 1.60902 1.72118 22.39751 22.49487 22.54332 22.57483 22.59650 22.61619 22.63397 22.65145 22.66558 22.67819 22.69113 22.69681 22.69792 41.45794 41.54036 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.418635 -0.236698 -0.387738 -0.382340 -0.385196 -0.384046 -0.382156 -0.401504 -0.372816 -0.132781 -0.353265 -0.356766 -0.715546 0.160987 -0.696733 0.196745 0.192435 0.199230 0.189227 0.194676 0.192103 0.187438 0.217119 0.192703 0.191552 0.221406 0.196305 0.189738 0.188963 0.237989 0.187773 0.187394 0.194519 0.194930 0.227407 0.223712 0.235153 0.209779 0.209446 0.214780 0.372712 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 O O C C C C C C C C C C C C C -0.045923 -0.236698 0.001442 0.006117 0.001582 0.020511 0.002099 0.016207 0.005885 0.105208 0.021902 0.032683 -0.029274 0.160987 -0.062729 0.00000 -1.63968764e-01 -2.76629465e-01 -4.83069837e-01 1.86179329e+02 5.55519170e-01 1.34240482e+02 4.35843374e+00 -7.23110481e-01 1.24818008e+02 -3.5001 -0.0011 -0.0009 0.0009 3.9572 8.5903 18.9376 19.9311 34.0001 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 18.7547 19.8520 33.8462 36.0525 49.6674 73.4758 82.6703 94.6148 115.5695 124.2174 146.1717 153.6433 157.2747 176.2556 201.4705 222.9363 233.9684 253.6494 270.1029 335.4925 342.3338 426.3953 455.2118 494.8251 508.9032 578.7073 613.9671 714.6406 720.1231 722.6834 729.1066 742.0127 763.2161 794.5137 844.8819 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