Gaussian 09 GINC-KIMIK2024 CBGUSER 000241277 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.16479999999984 0 1 AuxInfo=1/0/N:15,13,12,10,19,9,17,20,16,8,6,14,18,7,11,5,3,4,2,1/E:(17,18)/CRV:5.3,7.3,8.3,9.3,12.3,13.3,17.1,18.1/rA:41OOO1O1NCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s2s6;s7;s6;s1s2;s9;s10;s11;s12;s14;s14;s5s16;s17;s18s19;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22202.inp" -scrdir="/scratch/" chk=000241277.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241277 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 7 11 8 11 5 5 18 7 8 10 21 9 22 23 24 12 25 26 13 27 28 14 29 15 30 31 32 33 34 16 17 35 36 37 18 38 19 39 20 20 40 41 1.4595 1.43 1.445 1.4371 1.2213 1.2203 1.4783 1.5474 1.5405 1.5393 1.116 1.5289 1.1141 1.1064 1.1027 1.5348 1.1127 1.1064 1.5258 1.1067 1.1124 1.5105 1.1102 1.5261 1.1071 1.1098 1.0963 1.097 1.0953 1.3994 1.4024 1.0955 1.0969 1.0963 1.4019 1.0989 1.3996 1.095 1.4049 1.3948 1.0904 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 3 3 4 7 7 7 8 8 10 1 1 1 6 6 9 2 2 2 6 6 23 7 7 7 12 12 25 6 6 6 13 13 27 1 1 1 2 2 14 9 9 9 15 15 30 10 10 10 32 32 33 11 11 16 12 12 12 35 35 36 14 14 18 14 14 19 5 5 16 17 17 20 18 18 19 1 2 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 11 4 18 18 8 10 21 10 21 21 6 9 22 9 22 22 6 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 2 14 29 14 29 29 15 30 31 30 31 31 32 33 34 33 34 34 16 17 17 35 36 37 36 37 37 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 114.1434 114.139 124.6075 117.5809 117.8112 106.9689 112.6158 108.6816 110.3351 109.0977 109.0654 108.7138 103.5058 107.3914 115.4452 109.7722 111.5171 110.9446 101.6437 108.7688 112.5128 112.4621 109.9405 111.9325 108.7884 110.231 109.3311 110.2415 106.1337 112.5868 110.2407 108.4633 109.2941 110.3796 105.644 110.2855 106.4423 109.9944 106.5629 109.3592 114.1011 111.5394 110.2384 109.3026 109.7431 109.7262 106.1447 111.864 110.7679 111.9836 106.9443 107.7111 107.3152 119.4427 120.164 120.3933 111.8933 111.5756 111.1018 107.4478 107.4507 107.128 118.7281 120.6111 120.6557 120.135 119.3596 120.5008 119.3383 119.2629 121.3985 120.2649 119.8708 119.8636 119.0711 119.7694 121.1592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 11 11 11 7 7 7 11 11 11 8 8 8 3 3 4 4 8 8 8 10 10 10 21 21 21 7 7 7 10 10 10 21 21 21 7 7 7 8 8 8 21 21 21 1 1 1 6 6 6 22 22 22 7 7 7 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 1 1 2 2 29 29 9 9 9 30 30 30 31 31 31 11 11 17 17 11 11 16 16 14 14 38 38 14 14 39 39 5 5 16 16 17 17 40 40 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 11 11 11 8 8 8 11 11 11 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 9 22 2 14 29 6 23 24 1 14 29 16 20 16 20 1 9 22 1 9 22 1 9 22 2 23 24 2 23 24 2 23 24 13 27 28 13 27 28 13 27 28 12 25 26 12 25 26 12 25 26 15 30 31 15 30 31 15 30 31 32 33 34 32 33 34 32 33 34 16 17 16 17 16 17 35 36 37 35 36 37 35 36 37 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 59.3529 -177.4244 -59.357 -57.1562 -172.3676 63.5455 -56.0673 -175.8998 68.1372 54.9039 170.0393 -66.1774 177.6556 -2.1481 -2.5738 177.6225 -55.8605 -171.5979 61.3412 65.5192 -50.2181 -177.2791 -173.5237 70.739 -56.322 55.1057 168.2204 -66.9703 -67.7049 45.4099 170.2191 172.4956 -74.3896 50.4197 169.2587 46.9277 -68.2938 -71.2977 166.3713 51.1498 48.5213 -73.8098 170.9688 84.2937 -36.6318 -152.6208 -157.0409 82.0336 -33.9554 -30.8646 -151.7901 92.2209 -178.58 59.2397 -57.0649 -57.9694 179.8503 63.5457 58.3405 -63.8398 179.8555 61.6103 -179.1791 -59.4197 -175.5266 -56.3161 63.4433 -59.7518 59.4587 179.2181 -33.7769 146.3034 -151.4806 28.5997 87.7282 -92.1915 -60.0399 60.3844 179.8605 62.4251 -177.1506 -57.6744 178.691 -60.8847 58.5915 -178.7678 2.0549 1.1517 -178.0256 178.9337 -1.8484 -0.9852 178.2326 179.5463 -0.6543 -1.2768 178.5226 0.2931 179.9958 -178.9157 0.787 179.7788 -0.0311 -0.0207 -179.8306 0.2049 -179.988 -179.4979 0.3092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 246 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= 13203 NPrTT= 66913 LenC2= 11608 LenP2D= 36704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.51D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00275 0.00325 0.00383 0.00421 0.00584 0.00626 0.00655 0.01129 0.01498 0.01645 0.01935 0.02047 0.02073 0.02083 0.02086 0.02092 0.02114 0.02130 0.03206 0.03354 0.03503 0.03549 0.04041 0.04163 0.04660 0.04750 0.04819 0.04841 0.04872 0.05191 0.05430 0.05507 0.05550 0.05589 0.06196 0.06614 0.06935 0.08309 0.08336 0.08398 0.08511 0.09762 0.10071 0.10460 0.11591 0.11952 0.12182 0.12222 0.12415 0.14748 0.15806 0.15956 0.15978 0.15998 0.15999 0.16002 0.16003 0.16008 0.16018 0.16056 0.17014 0.19302 0.20237 0.21197 0.21734 0.22007 0.22044 0.22523 0.23176 0.23622 0.24976 0.25002 0.25004 0.26383 0.27248 0.28167 0.28914 0.29176 0.29548 0.29870 0.30041 0.31690 0.32005 0.32197 0.32328 0.32480 0.32542 0.32695 0.32909 0.32975 0.33059 0.33146 0.33410 0.33810 0.34023 0.34048 0.34103 0.34136 0.34174 0.34211 0.34218 0.34300 0.34763 0.35367 0.35542 0.37341 0.38348 0.39521 0.41763 0.42332 0.45022 0.45401 0.45773 0.46243 0.73558 0.95017 RFO step: Lambda=-2.62413389D-08. 1 2 3 0.00132532 0.00000175 0.00000000 0.00000152 0.00000003 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.82490 2.75364 2.80082 2.76116 2.44156 2.44002 2.80691 2.94276 2.92615 2.93004 2.10164 2.89601 2.11229 2.07877 2.10423 2.92054 2.09086 2.09686 2.91833 2.09115 2.08918 2.86511 2.11859 2.91599 2.09707 2.09104 2.08799 2.08843 2.09258 2.66594 2.67626 2.09147 2.09037 2.08828 2.66404 2.06369 2.67209 2.06650 2.66846 2.66309 2.06862 2.06540 1.93040 1.91051 2.16173 2.05907 2.06238 1.86984 1.97395 1.87633 1.97096 1.87193 1.89601 1.90343 1.86189 1.87277 2.02660 1.88391 1.90982 1.93447 1.83597 1.90032 1.96668 1.92202 1.90160 1.97548 1.90035 1.89426 1.90724 1.91589 1.86747 1.98888 1.89420 1.90136 1.89349 1.91872 1.86290 1.95764 1.89764 1.88338 1.89979 1.87840 1.94769 1.96321 1.90829 1.89915 1.91312 1.91605 1.86116 1.95650 1.92960 1.94409 1.86850 1.88403 1.87759 2.08827 2.10197 2.09258 1.94194 1.93597 1.94261 1.87971 1.88161 1.87924 2.07041 2.11230 2.10032 2.10067 2.07330 2.10908 2.07188 2.07289 2.13841 2.10324 2.09117 2.08877 2.06104 2.08822 2.13392 1.03144 -3.05031 -1.00494 -1.06221 3.11909 1.00383 -1.03198 3.12072 1.08475 1.04816 -3.13438 -1.02082 3.13065 -0.00930 -0.01322 3.13002 -0.99448 -3.09759 1.03479 1.18854 -0.91457 -3.06537 -3.00169 1.17839 -0.97241 1.01129 3.06347 -1.09260 -1.17353 0.87864 3.00576 3.02144 -1.20957 0.91754 3.10179 0.99011 -1.03196 -1.05415 3.11735 1.09529 1.02014 -1.09154 -3.11361 1.22747 -0.89729 -2.92427 -2.93043 1.22799 -0.79900 -0.79320 -2.91797 1.33823 -3.10659 1.04691 -0.97960 -0.98569 -3.11539 1.14129 1.05729 -1.07240 -3.09891 1.17792 -3.02193 -0.93528 -2.99319 -0.90986 1.17679 -0.96204 1.12129 -3.07524 -0.57125 2.59905 -2.70854 0.46177 1.50408 -1.60880 -1.04312 1.04903 3.14104 1.08384 -3.10720 -1.01519 3.12270 -1.06833 1.02367 -3.10793 0.05242 0.00510 -3.11773 3.11007 -0.04960 -0.00274 3.12078 3.14040 -0.00290 -0.01983 3.12006 -0.00202 3.13705 -3.12517 0.01390 3.13814 -0.00057 -0.00174 -3.14045 0.00419 -3.14037 -3.13488 0.00375 0.00006 0.00004 0.00000 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 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-0.00003 -0.00004 0.00004 0.00003 0.00036 0.00041 0.00025 0.00043 0.00048 0.00032 0.00025 0.00030 0.00014 -0.00025 -0.00022 -0.00018 -0.00034 -0.00031 -0.00027 -0.00012 -0.00009 -0.00005 0.00033 0.00031 0.00030 0.00052 0.00050 0.00049 0.00040 0.00038 0.00037 -0.00013 -0.00012 -0.00009 -0.00014 -0.00013 -0.00010 -0.00001 0.00000 0.00002 0.00085 0.00087 0.00085 0.00083 0.00085 0.00083 0.00082 0.00084 0.00082 0.00075 0.00078 0.00075 0.00075 0.00079 0.00076 0.00084 0.00087 0.00084 -0.00053 -0.00056 -0.00035 -0.00038 -0.00049 -0.00052 0.00010 0.00010 0.00009 0.00010 0.00010 0.00008 0.00010 0.00010 0.00009 0.00009 0.00001 0.00011 0.00004 -0.00005 0.00000 -0.00008 -0.00003 -0.00008 -0.00006 -0.00001 0.00001 0.00000 0.00004 -0.00005 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00006 0.00005 0.00001 0.00001 0.00017 0.00011 -0.00001 -0.00003 -0.00002 -0.00002 0.00006 -0.00003 0.00005 -0.00003 0.00000 0.00004 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00007 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0.00055 0.00036 0.00021 0.00032 0.00013 -0.00015 -0.00004 -0.00005 -0.00012 -0.00002 -0.00003 0.00001 0.00011 0.00010 0.00175 0.00170 0.00173 0.00190 0.00186 0.00188 0.00185 0.00180 0.00183 -0.00005 -0.00003 0.00000 -0.00013 -0.00012 -0.00009 0.00002 0.00003 0.00006 0.00083 0.00085 0.00083 0.00077 0.00079 0.00077 0.00078 0.00080 0.00078 0.00214 0.00213 0.00208 0.00209 0.00207 0.00203 0.00217 0.00216 0.00211 -0.00065 -0.00064 -0.00053 -0.00052 -0.00065 -0.00065 0.00006 0.00005 0.00004 0.00005 0.00004 0.00003 0.00005 0.00004 0.00003 0.00011 0.00003 0.00010 0.00003 -0.00008 -0.00002 -0.00007 -0.00001 -0.00008 -0.00006 0.00000 0.00002 0.00000 0.00004 -0.00007 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00005 0.00005 0.00000 0.00001 2.82506 2.75375 2.80081 2.76112 2.44154 2.44000 2.80697 2.94273 2.92620 2.93001 2.10163 2.89605 2.11225 2.07877 2.10421 2.92052 2.09086 2.09684 2.91834 2.09116 2.08917 2.86504 2.11858 2.91600 2.09707 2.09105 2.08797 2.08842 2.09258 2.66598 2.67624 2.09145 2.09036 2.08826 2.66403 2.06369 2.67207 2.06650 2.66845 2.66310 2.06862 2.06538 1.93046 1.91049 2.16171 2.05909 2.06238 1.86998 1.97379 1.87641 1.97109 1.87191 1.89586 1.90340 1.86182 1.87270 2.02659 1.88395 1.90994 1.93449 1.83600 1.90025 1.96677 1.92199 1.90156 1.97545 1.90030 1.89429 1.90727 1.91592 1.86745 1.98888 1.89411 1.90134 1.89358 1.91872 1.86293 1.95754 1.89761 1.88337 1.89983 1.87847 1.94773 1.96326 1.90828 1.89915 1.91308 1.91603 1.86119 1.95647 1.92959 1.94410 1.86850 1.88408 1.87754 2.08825 2.10201 2.09257 1.94196 1.93593 1.94261 1.87971 1.88161 1.87925 2.07037 2.11233 2.10033 2.10071 2.07326 2.10907 2.07185 2.07285 2.13848 2.10323 2.09116 2.08879 2.06100 2.08822 2.13396 1.03130 -3.05051 -1.00508 -1.06233 3.11900 1.00372 -1.03205 3.12052 1.08461 1.04837 -3.13426 -1.02059 3.13063 -0.00934 -0.01321 3.13001 -0.99419 -3.09719 1.03501 1.18898 -0.91402 -3.06501 -3.00148 1.17871 -0.97228 1.01115 3.06342 -1.09265 -1.17365 0.87862 3.00573 3.02145 -1.20946 0.91764 3.10354 0.99181 -1.03023 -1.05225 3.11921 1.09717 1.02199 -1.08974 -3.11178 1.22743 -0.89732 -2.92427 -2.93057 1.22787 -0.79908 -0.79319 -2.91794 1.33830 -3.10576 1.04776 -0.97877 -0.98493 -3.11459 1.14207 1.05807 -1.07160 -3.09812 1.18006 -3.01980 -0.93320 -2.99111 -0.90779 1.17882 -0.95987 1.12345 -3.07313 -0.57191 2.59841 -2.70907 0.46125 1.50342 -1.60945 -1.04306 1.04909 3.14108 1.08389 -3.10715 -1.01516 3.12274 -1.06830 1.02370 -3.10783 0.05246 0.00520 -3.11770 3.10999 -0.04961 -0.00281 3.12077 3.14032 -0.00296 -0.01983 3.12008 -0.00202 3.13709 -3.12523 0.01388 3.13815 -0.00057 -0.00176 -3.14047 0.00423 -3.14032 -3.13488 0.00375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000008 0.008555 0.001325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.887535e-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 R41 R42 1 1 2 2 3 4 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 7 11 8 11 5 5 18 7 8 10 21 9 22 23 24 12 25 26 13 27 28 14 29 15 30 31 32 33 34 16 17 35 36 37 18 38 19 39 20 20 40 41 1.4949 1.4572 1.4821 1.4611 1.292 1.2912 1.4854 1.5572 1.5485 1.5505 1.1121 1.5325 1.1178 1.1 1.1135 1.5455 1.1064 1.1096 1.5443 1.1066 1.1055 1.5162 1.1211 1.5431 1.1097 1.1065 1.1049 1.1052 1.1073 1.4108 1.4162 1.1068 1.1062 1.1051 1.4097 1.0921 1.414 1.0935 1.4121 1.4092 1.0947 1.093 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 3 3 4 7 7 7 8 8 10 1 1 1 6 6 9 2 2 2 6 6 23 7 7 7 12 12 25 6 6 6 13 13 27 1 1 1 2 2 14 9 9 9 15 15 30 10 10 10 32 32 33 11 11 16 12 12 12 35 35 36 14 14 18 14 14 19 5 5 16 17 17 20 18 18 19 1 2 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 11 4 18 18 8 10 21 10 21 21 6 9 22 9 22 22 6 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 2 14 29 14 29 29 15 30 31 30 31 31 32 33 34 33 34 34 16 17 17 35 36 37 36 37 37 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 110.604 109.4641 123.8582 117.9761 118.1655 107.1341 113.099 107.5056 112.9279 107.2538 108.6333 109.0583 106.6785 107.3019 116.1155 107.94 109.4249 110.8371 105.1933 108.8801 112.6826 110.1239 108.9535 113.1865 108.8821 108.5329 109.2769 109.7725 106.9984 113.9544 108.5295 108.9398 108.4891 109.9345 106.7363 112.1648 108.7269 107.9096 108.8501 107.6246 111.5945 112.4838 109.3372 108.8135 109.6135 109.7815 106.6368 112.0991 110.5578 111.3879 107.057 107.9472 107.5778 119.6493 120.4341 119.8962 111.2652 110.9227 111.3031 107.6994 107.8082 107.6728 118.6259 121.0259 120.3394 120.3594 118.7912 120.8412 118.7101 118.7678 122.522 120.5069 119.8153 119.6776 118.0887 119.6462 122.2649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 11 11 11 7 7 7 11 11 11 8 8 8 3 3 4 4 8 8 8 10 10 10 21 21 21 7 7 7 10 10 10 21 21 21 7 7 7 8 8 8 21 21 21 1 1 1 6 6 6 22 22 22 7 7 7 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 1 1 2 2 29 29 9 9 9 30 30 30 31 31 31 11 11 17 17 11 11 16 16 14 14 38 38 14 14 39 39 5 5 16 16 17 17 40 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 11 11 11 8 8 8 11 11 11 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 9 22 2 14 29 6 23 24 1 14 29 16 20 16 20 1 9 22 1 9 22 1 9 22 2 23 24 2 23 24 2 23 24 13 27 28 13 27 28 13 27 28 12 25 26 12 25 26 12 25 26 15 30 31 15 30 31 15 30 31 32 33 34 32 33 34 32 33 34 16 17 16 17 16 17 35 36 37 35 36 37 35 36 37 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 59.0971 -174.7697 -57.5788 -60.86 178.7104 57.5152 -59.1283 178.8042 62.1519 60.055 -179.5869 -58.4887 179.373 -0.533 -0.7573 179.3367 -56.9794 -177.4787 59.2893 68.0984 -52.4008 -175.6328 -171.984 67.5167 -55.7152 57.9429 175.5237 -62.6016 -67.2383 50.3426 172.2172 173.1158 -69.3034 52.5713 177.7194 56.7291 -59.1268 -60.3985 178.6112 62.7553 58.4496 -62.5406 -178.3965 70.3291 -51.4109 -167.5486 -167.9014 70.3586 -45.7791 -45.4473 -167.1873 76.675 -177.9944 59.9833 -56.1271 -56.4761 -178.4984 65.3912 60.5784 -61.4439 -177.5543 67.4898 -173.1439 -53.5876 -171.4974 -52.1311 67.4252 -55.1211 64.2452 -176.1985 -32.7305 148.9148 -155.1881 26.4572 86.1773 -92.1775 -59.7664 60.1052 179.9683 62.0992 -178.0292 -58.1661 178.9174 -61.211 58.6521 -178.0715 3.0037 0.2922 -178.6326 178.1937 -2.8416 -0.157 178.8077 179.9317 -0.1661 -1.1359 178.7663 -0.1156 179.7396 -179.0589 0.7963 179.8023 -0.0325 -0.0999 -179.9346 0.2399 -179.9299 -179.6154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.16479999999984 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AuxInfo=1/0/N:15,13,12,10,19,9,17,20,16,8,6,14,18,7,11,5,3,4,2,1/E:(17,18)/CRV:5.3,7.3,8.3,9.3,12.3,13.3,17.1,18.1/rA:41OOO1O1NCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s2s6;s7;s6;s1s2;s9;s10;s11;s12;s14;s14;s5s16;s17;s18s19;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421729 0.000000 6.306158 7.186828 0.000000 4.859561 6.400992 2.279344 0.000000 5.069170 6.145540 1.292015 1.291202 0.000000 2.485938 2.495423 8.679756 7.336534 7.485267 0.000000 1.494871 2.892835 7.754410 6.159526 6.495987 1.557242 0.000000 2.857455 1.482130 8.492967 7.458881 7.377144 1.548452 2.498698 0.000000 2.428618 4.313023 8.141561 6.286042 6.870843 2.621933 1.532503 3.921340 0.000000 3.093382 3.099701 8.820501 7.587572 7.693996 1.550512 2.592995 2.583106 3.098233 0.000000 1.457163 1.461142 6.160024 5.132829 5.021271 2.880219 2.427150 2.403097 3.740811 3.663499 0.000000 3.050291 5.270229 7.811295 5.727682 6.537845 3.980821 2.569460 5.057472 1.545483 4.604449 4.328129 0.000000 4.509238 3.809301 10.008931 8.965787 8.950127 2.594871 3.982323 3.125665 4.544702 1.544314 4.777099 6.077055 0.000000 2.416743 2.421808 4.807271 4.183921 3.780513 4.270791 3.760031 3.741522 4.839385 4.738622 1.516150 5.210614 5.801398 0.000000 4.409387 6.671011 8.559422 6.372723 7.344312 5.183762 3.941311 6.427498 2.567801 5.523403 5.773942 1.543076 6.938992 6.544104 0.000000 2.784498 3.702459 3.649337 2.773822 2.491080 5.105906 4.241762 4.894521 4.959554 5.488794 2.530838 4.979624 6.726284 1.410755 6.143378 0.000000 3.684986 2.774919 5.016292 5.016451 4.277412 5.092288 4.915466 4.232567 6.103720 5.437098 2.545524 6.595729 6.212280 1.416216 7.933688 2.446949 0.000000 4.166149 4.815572 2.382456 2.384126 1.485355 6.438300 5.639849 6.132927 6.295302 6.692019 3.817123 6.235802 7.846480 2.425543 7.276607 1.409750 2.792059 0.000000 4.823135 4.170818 4.180938 4.803006 3.776922 6.440182 6.169907 5.639120 7.232329 6.661431 3.845709 7.585740 7.425858 2.455472 8.833396 2.834054 1.414008 2.419477 0.000000 5.034478 5.035477 2.772738 3.652817 2.493814 7.037173 6.491536 6.474510 7.331457 7.229803 4.360960 7.447240 8.182489 2.845199 8.559464 2.474240 2.451230 1.412086 1.409245 0.000000 3.428283 3.428492 9.703763 8.264241 8.486102 1.112138 2.168811 2.157804 2.913479 2.177810 3.832792 4.235995 2.821575 5.289420 5.328685 6.110794 6.103071 7.471178 7.476507 8.093780 0.000000 2.116118 3.222493 8.038880 6.415792 6.774017 2.178701 1.117777 2.696681 2.176551 3.533945 2.629541 2.709619 4.767321 4.020820 4.186030 4.518729 5.163084 5.922949 6.435753 6.773891 2.446451 0.000000 3.847433 2.064310 9.239521 8.363495 8.185394 2.218448 3.488278 1.100039 4.802087 2.803345 3.323342 6.050324 2.756988 4.484186 7.354419 5.730872 4.697861 6.875052 6.064262 7.047390 2.588017 3.738570 0.000000 3.254177 2.122429 8.781112 7.692995 7.650023 2.196373 2.754887 1.113513 4.214672 3.538386 2.660389 5.128649 4.089540 4.048581 6.571820 5.170115 4.568073 6.427555 5.973833 6.796079 2.446510 2.475905 1.801582 0.000000 2.580113 4.472239 7.875754 6.090623 6.652293 2.950086 2.161072 4.282649 1.106433 2.859629 3.982552 2.177556 4.326528 4.867507 2.780851 4.896678 6.082800 6.133017 7.116162 7.154603 3.428844 3.078549 5.060812 4.810870 0.000000 3.384562 4.908986 9.250530 7.385133 7.979912 2.760138 2.158888 4.201268 1.109611 3.212619 4.564763 2.186320 4.441076 5.793067 2.822306 6.026444 6.993388 7.377817 8.188351 8.373125 2.626511 2.607799 4.949053 4.441081 1.781364 0.000000 3.464629 4.065488 9.154535 7.737332 8.002377 2.172361 2.796320 3.521865 2.707673 1.106589 4.367035 4.221564 2.166409 5.418241 4.873714 5.950908 6.267088 7.163823 7.435804 7.849095 2.507610 3.786525 3.830822 4.350639 2.291200 2.641759 0.000000 2.745504 2.786405 7.909036 6.824772 6.838582 2.176942 2.821322 2.841646 3.377667 1.105549 3.263970 4.740573 2.184341 4.045637 5.679936 4.737805 4.688176 5.833710 5.805886 6.322969 3.088040 3.843673 3.128732 3.876380 2.921923 3.800687 1.775209 0.000000 2.094028 2.093751 6.586438 5.485592 5.443473 3.220999 2.629073 2.607335 3.992719 4.349664 1.121110 4.361713 5.421934 2.192430 5.888181 3.052650 3.110699 4.308531 4.367198 4.869015 3.944392 2.332004 3.586582 2.368045 4.500488 4.727635 5.015187 4.167425 0.000000 3.502974 5.492900 8.321720 6.251462 7.043899 4.204305 2.817270 5.132560 2.180781 5.125702 4.544917 1.109723 6.520300 5.544035 2.182241 5.410382 6.905386 6.694977 7.949851 7.874725 4.276142 2.501927 6.147526 4.964917 3.092564 2.525435 4.847913 5.388918 4.300983 0.000000 2.682266 5.052635 6.733544 4.631206 5.464993 4.295615 2.777659 5.150366 2.171616 4.889605 3.900460 1.106530 6.420199 4.512384 2.182022 4.066305 5.926062 5.250103 6.789012 6.519141 4.780736 2.939758 6.191747 5.244538 2.533530 3.092037 4.657614 4.784905 3.985142 1.777364 0.000000 4.702685 3.419956 9.892067 9.061498 8.894994 2.941210 4.381274 2.890293 5.224148 2.211251 4.633204 6.705862 1.104918 5.552838 7.712555 6.634755 5.725889 7.674924 6.924285 7.830435 3.293673 5.067396 2.223980 3.873034 5.065180 5.246105 3.100800 2.524395 5.275842 7.092660 6.929121 0.000000 5.185149 4.650289 10.329328 9.341262 9.323274 3.543085 4.777636 4.160177 5.110425 2.192006 5.565199 6.636834 1.105152 6.432843 7.325549 7.257561 6.803880 8.288208 7.907650 8.605535 3.795739 5.667721 3.789434 5.163831 4.679732 5.000922 2.460168 2.559156 6.319574 7.204185 6.969759 1.777234 0.000000 5.099697 4.437789 10.911199 9.755926 9.807713 2.825029 4.277425 3.424616 4.768776 2.204178 5.387018 6.294952 1.107347 6.568905 7.112637 7.514337 7.030054 8.708103 8.308427 9.088278 2.599286 4.902297 2.992680 4.183271 4.726330 4.419155 2.572826 3.112521 5.857163 6.605626 6.794064 1.789161 1.785146 0.000000 5.042173 7.126278 9.629063 7.461252 8.401908 5.312943 4.276267 6.663310 2.836997 5.637831 6.387572 2.201088 6.923757 7.318406 1.106757 7.061460 8.680885 8.254360 9.670120 9.495962 5.238496 4.480563 7.514152 6.782879 3.137580 2.640105 4.879464 5.985360 6.460776 2.552626 3.110151 7.783124 7.295162 6.938073 0.000000 4.507097 6.791579 8.280574 6.151918 7.116123 5.390202 4.251451 6.679142 2.834166 5.430848 5.941920 2.196319 6.838023 6.564136 1.106177 6.082695 7.917327 7.120795 8.732236 8.395219 5.664987 4.738769 7.553908 6.991367 2.593588 3.195846 4.699822 5.451944 6.250043 3.107747 2.542360 7.641084 7.073175 7.127837 1.786883 0.000000 5.094620 7.420761 8.572171 6.313893 7.399652 6.114309 4.762166 7.255106 3.531117 6.553137 6.382823 2.200288 7.995322 7.034329 1.105069 6.472586 8.447132 7.510099 9.257007 8.855948 6.266322 4.843470 8.233797 7.300493 3.800095 3.833331 5.953253 6.655890 6.392404 2.527077 2.531146 8.730172 8.405789 8.173708 1.787225 1.785217 0.000000 2.476694 4.086338 3.981640 2.440969 2.699144 4.956212 3.829837 5.039846 4.276778 5.384688 2.750902 4.067878 6.767918 2.184257 5.152039 1.092060 3.443870 2.176072 3.925828 3.457046 5.887966 4.098003 5.983739 5.272645 4.244251 5.373900 5.664698 4.734799 3.163907 4.541944 3.079959 6.848281 7.293744 7.486676 6.115637 5.112593 5.416988 0.000000 4.025205 2.404902 6.089392 6.082924 5.370720 4.888233 5.022553 3.782538 6.350242 5.253437 2.733809 7.023632 5.794192 2.166394 8.415339 3.429215 1.093543 3.885404 2.186478 3.445515 5.830062 5.238835 4.037683 4.122374 6.382774 7.120784 6.205805 4.613218 3.222257 7.269375 6.491225 5.155314 6.439061 6.560034 9.061264 8.444889 9.010252 4.338509 0.000000 5.788099 4.800837 4.843015 5.775226 4.660979 7.184981 7.074455 6.247700 8.199625 7.352663 4.720373 8.628047 7.944949 3.444889 9.891402 3.928682 2.176449 3.416145 1.094667 2.170682 8.200457 7.332369 6.517686 6.584658 8.072190 9.117215 8.194445 6.500580 5.205763 8.975417 7.859873 7.322552 8.395453 8.833020 10.705157 9.780689 10.338193 5.020443 2.518956 0.000000 6.087043 6.101906 2.426990 3.973094 2.690697 8.114199 7.556732 7.552104 8.337393 8.248183 5.453400 8.387892 9.172999 3.937718 9.427647 3.452674 3.454999 2.171489 2.196589 1.092960 9.177521 7.842655 8.092002 7.875188 8.115211 9.394712 8.845351 7.304719 5.938160 8.834522 7.417913 8.803044 9.539567 10.107174 10.399841 9.215145 9.664705 4.341792 4.368974 2.534840 0.000000 0.4301854 0.1957576 0.1457343 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= 234 234 234 234 236 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 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= 13203 NPrTT= 66913 LenC2= 11518 LenP2D= 36330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.99D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 234 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -938.028402416813 -938.112627548638 -0.084225131824 -936.203707354552 1.908920194086 -938.298709129944 -2.095001775392 -938.436524737994 -0.137815608050 -938.118397070563 0.318127667431 -938.503767304234 -0.385370233671 -938.531672322348 -0.027905018115 -938.533787455427 -0.002115133079 -938.533941489922 -0.000154034494 -938.533961463210 -0.000019973288 -938.533964795993 -0.000003332783 -938.534034755712 -0.000069959720 -938.534034173509 0.000000582203 -938.534034897851 -0.000000724342 -938.534034690293 0.000000207558 -938.534035173406 -0.000000483112 -938.534035224625 -0.000000051220 -938.534035224914 -0.000000000289 -938.534035224962 -0.000000000048 -938.534035224947 0.000000000015 -938.534035225 21 9.350904733731e+02 -5.395034219988e+03 1.919256017647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76807926e+00 1.16648612e+00 -1.38012869e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010991951 -0.011662758 0.011804916 -0.018819002 0.009977180 -0.005485985 -0.093762108 0.003960335 0.018958372 0.064619868 -0.061203863 0.036946437 0.023387637 0.046559785 -0.045293335 0.005290590 -0.001306408 -0.001694761 0.006258055 0.003178486 0.003633036 0.006242330 0.011231054 -0.004859858 0.004310534 -0.000411184 0.000529729 -0.006747807 -0.003336078 0.006169961 -0.003703118 0.005311235 0.004382403 -0.003262233 -0.001971845 -0.001260290 -0.001828536 0.004729240 0.002369962 0.004910061 -0.003765467 -0.005494655 -0.000017757 -0.006002156 0.002604558 0.004323708 -0.010978114 0.006484800 0.003394216 0.007228942 -0.009299481 0.004145445 0.008910803 -0.007753175 -0.004469705 0.006145481 -0.003693230 -0.013789697 -0.004786195 0.006653006 -0.003512792 -0.001079691 -0.000218624 0.004117223 0.000056189 -0.000405715 0.007271037 -0.003507777 -0.001885865 0.005973421 -0.002667033 -0.003796918 0.001758222 -0.000439645 -0.004268727 0.002488374 -0.000741445 -0.000976336 0.001304953 0.000254937 -0.001166737 0.003873994 0.000528590 -0.000319376 0.001451763 -0.003794199 -0.004043853 0.001435370 0.000797968 -0.001054526 0.000759115 0.001344023 0.000252514 -0.001683535 0.003133684 -0.004726346 -0.001393588 0.003643584 0.003914802 0.007429295 -0.000852453 -0.000580460 0.006309723 0.003462549 0.000933571 -0.004359343 0.002191805 0.003640287 0.000909202 -0.006171643 0.000620515 -0.003308403 0.002540899 -0.002025393 0.000465989 -0.001336452 0.000970106 -0.002023521 0.001699208 -0.001081910 0.001242969 -0.000871567 0.000516581 0.093762108 0.014556631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -938.555405976803 -938.555433641806 -0.000027665003 -938.555473724350 -0.000040082543 -938.555466463823 0.000007260527 -938.555474110397 -0.000007646574 -938.555474672441 -0.000000562044 -938.555474738769 -0.000000066328 -938.555474760282 -0.000000021513 -938.555474760824 -0.000000000542 -938.555474760879 -0.000000000055 -938.555474760868 0.000000000010 -938.555474761 11 9.340308437473e+02 -5.344619888815e+03 1.894764414826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796114 -18.795978 -18.782833 -18.779170 -14.206671 -10.012886 -9.972800 -9.961912 -9.956822 -9.940237 -9.935417 -9.932708 -9.931522 -9.930530 -9.918356 -9.899457 -9.895676 -9.893354 -9.888426 -9.882511 -1.105097 -0.985354 -0.949493 -0.921138 -0.816079 -0.762009 -0.737759 -0.713909 -0.711874 -0.672266 -0.649208 -0.637606 -0.624110 -0.588233 -0.566222 -0.558527 -0.533350 -0.521404 -0.504361 -0.495958 -0.467194 -0.464061 -0.452983 -0.445597 -0.443689 -0.437152 -0.430447 -0.418082 -0.410168 -0.405469 -0.398682 -0.385450 -0.371556 -0.368608 -0.358654 -0.350626 -0.346736 -0.341979 -0.334370 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2.405133 1.784540 2.043235 2.172749 2.209665 2.188055 1.982064 1.973263 2.132345 2.138372 2.071242 1.965199 2.126141 2.136711 2.590766 2.003636 2.350971 2.415054 2.064590 2.820031 2.434848 2.205565 1.930429 2.129373 2.557558 2.117429 2.547011 2.013822 2.403715 2.297335 2.457150 2.304283 2.625451 2.909490 2.771460 2.873415 3.039388 2.674570 2.862074 2.892813 2.788761 3.053380 2.931457 2.880462 2.922417 2.971597 2.929318 2.921552 2.785565 2.963952 2.885423 2.802097 2.652258 2.780120 2.727539 2.600459 2.719751 2.766194 2.781285 2.750529 2.830457 2.773729 2.669750 2.731494 2.815471 2.815222 2.779223 2.868742 3.029331 2.822595 3.470325 3.342602 2.966787 2.975266 2.984504 4.827568 5.359805 5.300784 5.213230 57.405614 57.415942 57.409913 57.407985 57.413989 57.403045 57.399507 57.406266 57.392797 57.392526 57.388971 57.386126 57.373546 57.392261 57.383209 80.066806 105.851835 105.843472 105.839871 105.844218 9.340308437473D+02 PT4168S 2018-01-19T11:54:06.000+01:00 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.267628 -0.243350 -0.188302 -0.183578 0.029992 -0.088075 -0.006700 -0.397848 -0.442451 -0.387118 -0.064656 -0.380436 -0.723966 0.405984 -0.705527 -0.520375 -0.393690 0.353318 -0.180319 -0.380181 0.200611 0.201968 0.225022 0.204046 0.228635 0.195349 0.230444 0.238898 0.210192 0.193421 0.220965 0.215915 0.227481 0.211156 0.208834 0.219931 0.222462 0.308960 0.277227 0.240435 0.282952 0.00000 -10.01289 -9.97280 -9.96191 -9.95682 -9.94024 -9.93542 -9.93271 -9.93152 -9.93053 -9.91836 -9.89946 -9.89568 -9.89335 -9.88843 -9.88251 -1.10510 -0.98535 -0.94949 -0.92114 -0.81608 -0.76201 -0.73776 -0.71391 -0.71187 -0.67227 -0.64921 -0.63761 -0.62411 -0.58823 -0.56622 -0.55853 -0.53335 -0.52140 -0.50436 -0.49596 -0.46719 -0.46406 -0.45298 -0.44560 -0.44369 -0.43715 -0.43045 -0.41808 -0.41017 -0.40547 -0.39868 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13242 0.85928 0.94491 0.93650 0.98212 1.31463 1.10659 0.22288 0.46655 0.30876 1.13241 0.85931 0.94717 0.91445 1.02992 1.06018 1.31539 0.27601 0.25690 0.45431 1.13276 0.85883 0.99093 0.93058 0.88027 1.24057 1.16537 0.18858 0.42102 0.40101 1.13276 0.85882 0.99150 0.92880 1.14516 1.06334 1.07764 0.32921 0.32554 0.35294 1.15967 0.83046 0.89513 0.65030 0.94825 0.98200 0.97535 0.06380 0.22082 0.25525 1.17433 0.81408 0.72320 0.56945 0.89417 0.86210 0.86319 0.15696 -0.01077 0.03381 1.17449 0.81390 0.73955 0.59665 0.68694 0.91069 0.92808 -0.02489 0.05182 0.11448 1.17442 0.81405 0.74110 0.64526 0.69607 0.96996 0.91328 0.06070 0.25248 0.12918 1.17427 0.81415 0.72447 0.64223 0.90716 0.88166 0.88141 0.18670 0.09701 0.13230 1.17427 0.81426 0.72244 0.62387 0.93438 0.85128 0.87838 0.19526 0.03985 0.13866 1.17452 0.81394 0.75659 0.56850 0.89736 0.77558 0.82349 0.02813 0.08907 0.11722 1.17429 0.81426 0.72260 0.61824 0.92192 0.85298 0.88016 0.18279 0.09264 0.10394 1.17425 0.81436 0.72291 0.69797 0.91088 0.87563 0.91773 0.22198 0.15005 0.23942 1.17436 0.81386 0.75494 0.45190 0.89889 0.86541 0.83389 -0.16081 -0.06246 0.02966 1.17426 0.81436 0.72469 0.68713 0.90690 0.91504 0.87934 0.20901 0.22200 0.16337 1.17435 0.81391 0.75177 0.60235 0.92612 0.86939 0.82576 0.13003 0.21837 0.20077 1.17441 0.81398 0.75590 0.58375 0.91989 0.86433 0.81776 0.04798 0.19915 0.21989 1.17440 0.81394 0.76726 0.36094 0.94005 0.81442 0.81885 -0.20714 0.02851 0.10317 1.17440 0.81412 0.75528 0.52728 0.92682 0.85998 0.82209 0.01092 0.13237 0.15897 1.17439 0.81404 0.75583 0.57271 0.95988 0.84241 0.80993 0.15592 0.12870 0.16086 0.51188 0.29031 0.51514 0.29712 0.51713 0.24390 0.51371 0.29181 0.51126 0.26333 0.51150 0.29866 0.51669 0.26842 0.51040 0.24826 0.51153 0.29239 0.51430 0.29824 0.51229 0.26041 0.51292 0.26394 0.51044 0.26575 0.51080 0.28376 0.51110 0.28447 0.51052 0.27359 0.51100 0.26727 0.50313 0.18562 0.51039 0.21226 0.51417 0.24691 0.50681 0.20615 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.274648 -0.246045 -0.209900 -0.205715 0.018969 -0.080531 0.008291 -0.396488 -0.441364 -0.372651 -0.044390 -0.363818 -0.725174 0.400363 -0.696093 -0.512829 -0.397036 0.385604 -0.182228 -0.374659 0.197810 0.187740 0.238975 0.194485 0.225411 0.189845 0.214888 0.241340 0.196078 0.187458 0.227298 0.223147 0.223810 0.205445 0.204437 0.215890 0.221736 0.311252 0.277345 0.238919 0.287034 0.00000 1.88295987e+00 1.29286594e+00 -1.46409600e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7860 3.2861 -3.7214 6.8959 -117.1235 -129.7672 -118.9564 -13.5144 7.7433 5.4945 4.8255 -7.8181 2.9926 -13.5144 7.7433 5.4945 9.0553 139.0305 7.7880 25.4196 104.0569 -48.5080 -5.4587 50.6702 -19.9040 -19.6843 -6104.4855 -2736.8668 -1261.3434 -858.6915 -40.3424 -701.1635 561.9020 -233.8549 505.2038 -1596.8270 -1227.5750 -672.2719 230.6216 8.1312 -233.9818 0 -938.5554748 5.758E-9 1.543E-5 3.5876489,-5.8125929,2.224944,-10.0476231,5.7569399,4.0850603 C01 [X(C15H21N1O4)] 1.8829599 1.2928659 -1.464096 @ -0.000044062 -0.000005654 0.000041636 0.000005851 -0.000009736 0.000013546 0.000030789 -0.000006097 0.000007492 -0.000017189 0.000012742 -0.000004890 -0.000004960 -0.000019527 0.000010149 -0.000009380 -0.000030753 0.000003545 0.000090417 0.000009748 -0.000022882 -0.000001599 0.000017636 -0.000020194 -0.000001496 0.000000518 0.000010366 0.000001737 -0.000001311 0.000006916 -0.000055588 -0.000000911 -0.000056284 -0.000003377 0.000009488 -0.000004737 -0.000003583 0.000004600 -0.000012654 0.000024937 0.000025107 -0.000021419 0.000010308 -0.000004288 0.000002185 0.000002313 -0.000020474 0.000017964 -0.000012711 -0.000015510 0.000022487 0.000007862 0.000005073 -0.000002921 0.000005262 0.000001177 0.000000023 -0.000010956 -0.000005772 0.000007515 0.000000880 0.000011101 0.000006472 -0.000011971 0.000011551 0.000004654 -0.000011333 -0.000001361 -0.000008227 -0.000011948 0.000007885 0.000005565 0.000007740 0.000004188 0.000000080 -0.000003807 0.000003998 -0.000005606 -0.000003195 0.000004754 0.000000765 0.000000858 -0.000008908 -0.000007825 -0.000000209 -0.000001750 0.000009303 0.000009628 0.000001569 0.000002530 0.000002349 0.000002116 -0.000001387 -0.000002506 0.000004782 0.000007359 0.000003620 -0.000000904 -0.000008052 -0.000008540 0.000000708 -0.000005719 -0.000002466 0.000001251 -0.000001586 0.000005852 0.000001016 -0.000008264 0.000007634 0.000007459 -0.000002896 -0.000000814 -0.000000832 0.000002692 -0.000001548 -0.000002684 0.000002023 0.000000297 -0.000004235 0.000004346 0.000004904 -0.000007761 0.000005927 258.16479999999984 AuxInfo=1/0/N:15,13,12,10,19,9,17,20,16,8,6,14,18,7,11,5,3,4,2,1/E:(17,18)/CRV:5.3,7.3,8.3,9.3,12.3,13.3,17.1,18.1/rA:41OOO1O1NCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s2s6;s7;s6;s1s2;s9;s10;s11;s12;s14;s14;s5s16;s17;s18s19;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000241277 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:15,13,12,10,19,9,17,20,16,8,6,14,18,7,11,5,3,4,2,1/E:(17,18)/CRV:5.3,7.3,8.3,9.3,12.3,13.3,17.1,18.1/rA:41OOO1O1NCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s2s6;s7;s6;s1s2;s9;s10;s11;s12;s14;s14;s5s16;s17;s18s19;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22936.inp" -scrdir="/scratch/" chk=000241277-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241277 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000200 0.000048 0.041275 0.010087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.615769e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1577.2691930074 242 564 242 75 75 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 0 258.16479999999984 AuxInfo=1/0/N:15,13,12,10,19,9,17,20,16,8,6,14,18,7,11,5,3,4,2,1/E:(17,18)/CRV:5.3,7.3,8.3,9.3,12.3,13.3,17.1,18.1/rA:41OOO1O1NCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s2s6;s7;s6;s1s2;s9;s10;s11;s12;s14;s14;s5s16;s17;s18s19;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421729 0.000000 6.306158 7.186828 0.000000 4.859561 6.400992 2.279344 0.000000 5.069170 6.145540 1.292015 1.291202 0.000000 2.485938 2.495424 8.679755 7.336534 7.485268 0.000000 1.494871 2.892835 7.754409 6.159525 6.495987 1.557242 0.000000 2.857455 1.482130 8.492967 7.458880 7.377144 1.548452 2.498698 0.000000 2.428618 4.313023 8.141561 6.286042 6.870843 2.621933 1.532504 3.921340 0.000000 3.093382 3.099702 8.820501 7.587572 7.693996 1.550512 2.592996 2.583106 3.098232 0.000000 1.457163 1.461141 6.160024 5.132830 5.021271 2.880219 2.427150 2.403096 3.740811 3.663499 0.000000 3.050292 5.270229 7.811295 5.727682 6.537846 3.980822 2.569460 5.057472 1.545483 4.604448 4.328129 0.000000 4.509238 3.809302 10.008931 8.965788 8.950128 2.594871 3.982324 3.125666 4.544702 1.544315 4.777099 6.077055 0.000000 2.416743 2.421807 4.807271 4.183921 3.780513 4.270791 3.760031 3.741522 4.839385 4.738622 1.516150 5.210614 5.801398 0.000000 4.409387 6.671011 8.559422 6.372723 7.344312 5.183762 3.941311 6.427498 2.567801 5.523403 5.773943 1.543076 6.938992 6.544104 0.000000 2.784498 3.702458 3.649337 2.773822 2.491080 5.105906 4.241761 4.894521 4.959554 5.488794 2.530839 4.979624 6.726284 1.410755 6.143378 0.000000 3.684985 2.774918 5.016292 5.016451 4.277412 5.092287 4.915465 4.232567 6.103720 5.437098 2.545523 6.595728 6.212280 1.416216 7.933688 2.446948 0.000000 4.166149 4.815572 2.382456 2.384126 1.485356 6.438300 5.639849 6.132927 6.295303 6.692019 3.817123 6.235802 7.846481 2.425543 7.276608 1.409750 2.792059 0.000000 4.823135 4.170817 4.180938 4.803005 3.776921 6.440182 6.169906 5.639120 7.232329 6.661431 3.845708 7.585740 7.425858 2.455472 8.833395 2.834053 1.414008 2.419476 0.000000 5.034477 5.035476 2.772738 3.652816 2.493814 7.037173 6.491535 6.474509 7.331457 7.229804 4.360960 7.447240 8.182489 2.845199 8.559463 2.474239 2.451230 1.412085 1.409244 0.000000 3.428283 3.428492 9.703763 8.264241 8.486102 1.112137 2.168811 2.157804 2.913479 2.177810 3.832792 4.235995 2.821575 5.289419 5.328685 6.110794 6.103070 7.471178 7.476507 8.093779 0.000000 2.116119 3.222493 8.038880 6.415792 6.774018 2.178701 1.117777 2.696681 2.176552 3.533945 2.629541 2.709619 4.767321 4.020820 4.186030 4.518730 5.163084 5.922949 6.435753 6.773891 2.446450 0.000000 3.847433 2.064309 9.239521 8.363494 8.185393 2.218447 3.488278 1.100039 4.802086 2.803345 3.323341 6.050323 2.756988 4.484185 7.354419 5.730872 4.697860 6.875052 6.064262 7.047390 2.588016 3.738570 0.000000 3.254178 2.122429 8.781112 7.692995 7.650023 2.196374 2.754887 1.113514 4.214672 3.538387 2.660389 5.128649 4.089541 4.048581 6.571820 5.170115 4.568073 6.427555 5.973833 6.796079 2.446509 2.475905 1.801583 0.000000 2.580113 4.472240 7.875754 6.090623 6.652294 2.950086 2.161073 4.282649 1.106432 2.859629 3.982553 2.177555 4.326528 4.867507 2.780850 4.896679 6.082800 6.133018 7.116163 7.154604 3.428844 3.078549 5.060812 4.810871 0.000000 3.384561 4.908985 9.250529 7.385133 7.979912 2.760138 2.158888 4.201268 1.109610 3.212619 4.564763 2.186320 4.441076 5.793066 2.822305 6.026444 6.993387 7.377817 8.188351 8.373124 2.626511 2.607798 4.949053 4.441081 1.781364 0.000000 3.464629 4.065488 9.154535 7.737332 8.002378 2.172361 2.796321 3.521865 2.707672 1.106589 4.367035 4.221564 2.166409 5.418241 4.873714 5.950908 6.267087 7.163823 7.435804 7.849095 2.507610 3.786525 3.830822 4.350640 2.291200 2.641759 0.000000 2.745504 2.786405 7.909035 6.824772 6.838582 2.176942 2.821322 2.841647 3.377666 1.105549 3.263970 4.740573 2.184342 4.045637 5.679936 4.737805 4.688176 5.833710 5.805886 6.322969 3.088040 3.843674 3.128732 3.876381 2.921923 3.800687 1.775209 0.000000 2.094028 2.093750 6.586437 5.485592 5.443473 3.221000 2.629073 2.607335 3.992719 4.349664 1.121110 4.361713 5.421934 2.192430 5.888181 3.052650 3.110698 4.308531 4.367197 4.869014 3.944392 2.332004 3.586581 2.368045 4.500488 4.727634 5.015187 4.167425 0.000000 3.502974 5.492900 8.321719 6.251463 7.043899 4.204305 2.817270 5.132560 2.180781 5.125702 4.544917 1.109723 6.520300 5.544035 2.182241 5.410383 6.905385 6.694978 7.949851 7.874725 4.276142 2.501927 6.147526 4.964917 3.092564 2.525435 4.847913 5.388918 4.300983 0.000000 2.682266 5.052635 6.733543 4.631206 5.464993 4.295615 2.777659 5.150366 2.171616 4.889605 3.900460 1.106531 6.420199 4.512383 2.182022 4.066305 5.926062 5.250103 6.789012 6.519141 4.780736 2.939758 6.191746 5.244538 2.533530 3.092037 4.657614 4.784905 3.985142 1.777364 0.000000 4.702685 3.419957 9.892068 9.061499 8.894995 2.941210 4.381274 2.890293 5.224148 2.211252 4.633204 6.705863 1.104918 5.552838 7.712555 6.634755 5.725889 7.674924 6.924285 7.830435 3.293673 5.067397 2.223981 3.873035 5.065181 5.246105 3.100801 2.524395 5.275842 7.092660 6.929121 0.000000 5.185148 4.650289 10.329328 9.341262 9.323275 3.543085 4.777636 4.160177 5.110425 2.192006 5.565199 6.636834 1.105152 6.432842 7.325549 7.257561 6.803880 8.288208 7.907650 8.605535 3.795739 5.667721 3.789433 5.163831 4.679732 5.000922 2.460168 2.559155 6.319574 7.204185 6.969759 1.777234 0.000000 5.099696 4.437789 10.911199 9.755925 9.807713 2.825029 4.277425 3.424616 4.768775 2.204177 5.387017 6.294952 1.107347 6.568904 7.112637 7.514337 7.030053 8.708102 8.308426 9.088278 2.599286 4.902297 2.992680 4.183271 4.726331 4.419155 2.572826 3.112521 5.857162 6.605626 6.794064 1.789161 1.785146 0.000000 5.042173 7.126277 9.629063 7.461252 8.401909 5.312943 4.276267 6.663310 2.836997 5.637830 6.387572 2.201088 6.923757 7.318405 1.106757 7.061460 8.680884 8.254360 9.670119 9.495961 5.238496 4.480563 7.514152 6.782879 3.137579 2.640105 4.879463 5.985360 6.460776 2.552626 3.110151 7.783124 7.295162 6.938073 0.000000 4.507097 6.791579 8.280574 6.151919 7.116124 5.390202 4.251452 6.679142 2.834166 5.430848 5.941921 2.196319 6.838023 6.564136 1.106177 6.082695 7.917326 7.120796 8.732236 8.395219 5.664988 4.738769 7.553907 6.991368 2.593587 3.195846 4.699822 5.451944 6.250044 3.107747 2.542360 7.641084 7.073175 7.127837 1.786883 0.000000 5.094620 7.420760 8.572170 6.313893 7.399652 6.114309 4.762166 7.255106 3.531117 6.553137 6.382823 2.200288 7.995322 7.034329 1.105068 6.472586 8.447132 7.510099 9.257006 8.855947 6.266322 4.843470 8.233797 7.300492 3.800094 3.833331 5.953253 6.655890 6.392403 2.527077 2.531146 8.730172 8.405789 8.173707 1.787226 1.785217 0.000000 2.476694 4.086338 3.981639 2.440968 2.699143 4.956212 3.829837 5.039846 4.276779 5.384688 2.750903 4.067879 6.767918 2.184257 5.152039 1.092060 3.443869 2.176072 3.925827 3.457045 5.887966 4.098004 5.983738 5.272645 4.244251 5.373900 5.664698 4.734800 3.163907 4.541945 3.079959 6.848281 7.293744 7.486676 6.115637 5.112594 5.416988 0.000000 4.025205 2.404902 6.089392 6.082924 5.370720 4.888233 5.022553 3.782538 6.350242 5.253438 2.733809 7.023632 5.794192 2.166394 8.415339 3.429214 1.093542 3.885404 2.186477 3.445514 5.830062 5.238836 4.037683 4.122375 6.382775 7.120784 6.205806 4.613219 3.222256 7.269375 6.491225 5.155314 6.439062 6.560034 9.061264 8.444889 9.010252 4.338509 0.000000 5.788100 4.800837 4.843015 5.775226 4.660979 7.184982 7.074455 6.247700 8.199626 7.352664 4.720373 8.628048 7.944950 3.444890 9.891403 3.928682 2.176450 3.416145 1.094668 2.170683 8.200457 7.332370 6.517686 6.584658 8.072191 9.117215 8.194446 6.500581 5.205763 8.975417 7.859874 7.322552 8.395453 8.833020 10.705157 9.780690 10.338193 5.020443 2.518956 0.000000 6.087042 6.101905 2.426990 3.973094 2.690697 8.114199 7.556732 7.552103 8.337393 8.248183 5.453400 8.387892 9.172999 3.937718 9.427647 3.452674 3.454999 2.171488 2.196589 1.092960 9.177520 7.842655 8.092002 7.875189 8.115211 9.394711 8.845351 7.304719 5.938160 8.834522 7.417913 8.803044 9.539566 10.107173 10.399841 9.215145 9.664705 4.341792 4.368973 2.534840 0.000000 C15H21NO4 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 0 258.16479999999984 AuxInfo=1/0/N:15,13,12,10,19,9,17,20,16,8,6,14,18,7,11,5,3,4,2,1/E:(17,18)/CRV:5.3,7.3,8.3,9.3,12.3,13.3,17.1,18.1/rA:41OOO1O1NCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s2s6;s7;s6;s1s2;s9;s10;s11;s12;s14;s14;s5s16;s17;s18s19;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s15;s15;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4301854 0.1957576 0.1457343 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= 13203 NPrTT= 66913 LenC2= 11518 LenP2D= 36330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.98D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 232 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -938.044788133991 -938.135166712410 -0.090378578420 -936.201755523929 1.933411188481 -938.287069321574 -2.085313797645 -938.363803769117 -0.076734447543 -938.176178862746 0.187624906372 -938.531359600411 -0.355180737666 -938.549991064559 -0.018631464148 -938.554844227472 -0.004853162913 -938.555450892293 -0.000606664821 -938.555512635399 -0.000061743106 -938.555521608482 -0.000008973083 -938.555514511521 0.000007096961 -938.555500949753 0.000013561768 -938.555519761834 -0.000018812081 -938.555520186626 -0.000000424792 -938.555520132628 0.000000053998 -938.555520269780 -0.000000137152 -938.555520279175 -0.000000009395 -938.555520279504 -0.000000000328 -938.555520279586 -0.000000000083 -938.555520279593 -0.000000000006 -938.555520280 22 9.340306475132e+02 -5.344619644832e+03 1.894764284031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469277. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.02D+02 1.15D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 5.82D+02 8.80D+00. 123 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 1.06D+00 9.46D-02. 123 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 6.77D-04 4.20D-03. 74 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.52D-07 3.52D-05. 8 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 9.15D-12 2.42D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.85D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 576 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.099 5.318 206.223 12.699 4.318 121.633 405.605 -12.498 394.668 51.441 9.377 204.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3629.300S 2018-01-19T12:09:31.000+01:00 -18.79612 -18.79598 -18.78284 -18.77916 -14.20668 -10.01289 -9.97281 -9.96192 -9.95683 -9.94024 -9.93542 -9.93271 -9.93153 -9.93054 -9.91836 -9.89946 -9.89568 -9.89335 -9.88843 -9.88251 -1.10510 -0.98536 -0.94950 -0.92113 -0.81609 -0.76201 -0.73776 -0.71391 -0.71188 -0.67227 -0.64921 -0.63761 -0.62411 -0.58823 -0.56622 -0.55853 -0.53335 -0.52140 -0.50436 -0.49596 -0.46719 -0.46407 -0.45299 -0.44560 -0.44369 -0.43715 -0.43044 -0.41808 -0.41017 -0.40547 -0.39868 -0.38545 -0.37156 -0.36860 -0.35865 -0.35063 -0.34674 -0.34198 -0.33437 -0.33003 -0.31960 -0.30570 -0.30379 -0.30045 -0.29128 -0.28575 -0.28086 -0.27738 -0.26526 -0.25500 -0.25267 -0.24942 -0.23391 -0.23316 -0.22385 -0.13393 -0.06421 -0.04501 0.04110 0.05095 0.05869 0.07514 0.07941 0.08353 0.08970 0.09561 0.10101 0.10925 0.11167 0.11551 0.12670 0.12877 0.13431 0.13813 0.13981 0.14639 0.15007 0.15120 0.15464 0.16220 0.16964 0.17431 0.17987 0.18140 0.18283 0.19149 0.19193 0.19692 0.20496 0.20727 0.21841 0.22154 0.22729 0.23534 0.23682 0.24258 0.24538 0.25585 0.25708 0.27216 0.27441 0.27923 0.28917 0.29380 0.29414 0.30417 0.30865 0.31634 0.32095 0.32439 0.33106 0.33339 0.33863 0.34487 0.35023 0.35387 0.37198 0.37485 0.37923 0.38362 0.39270 0.39655 0.39940 0.40575 0.41322 0.42690 0.42789 0.43715 0.46287 0.46606 0.47675 0.47944 0.49867 0.49949 0.50494 0.50903 0.52811 0.54237 0.55447 0.56801 0.57815 0.59755 0.60644 0.61702 0.63473 0.64446 0.66203 0.67665 0.68452 0.68926 0.70150 0.72431 0.74022 0.77857 0.82007 0.83718 0.84435 0.85581 0.86559 0.89652 0.89805 0.91014 0.92261 0.92855 0.94325 0.94979 0.96497 0.98208 0.99094 1.00274 1.02767 1.03541 1.05741 1.06298 1.06596 1.07613 1.08835 1.08844 1.09439 1.10439 1.12138 1.13719 1.15001 1.16817 1.17517 1.19214 1.22254 1.24508 1.24946 1.26933 1.30204 1.31162 1.33555 1.37652 1.38919 1.41699 1.45486 1.48687 1.54990 1.74881 1.77066 1.83314 22.29979 22.45489 22.52082 22.53686 22.54917 22.57658 22.58334 22.59988 22.63584 22.64863 22.66345 22.67543 22.68099 22.68677 22.76074 31.34719 41.45252 41.53234 41.55775 41.56223 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.274632 -0.245997 -0.209890 -0.205702 0.018976 -0.080441 0.007880 -0.396594 -0.441149 -0.372641 -0.044176 -0.363758 -0.725284 0.400043 -0.696108 -0.512817 -0.396966 0.385528 -0.182207 -0.374455 0.197843 0.187826 0.239022 0.194512 0.225378 0.189794 0.214891 0.241355 0.196044 0.187443 0.227261 0.223179 0.223828 0.205479 0.204433 0.215887 0.221730 0.311234 0.277349 0.238925 0.286979 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 O O O O N C C C C C C C C C C C C C C C -0.274632 -0.245997 -0.209890 -0.205702 0.018976 0.117402 0.195705 0.036940 -0.025976 0.083606 0.151868 0.050945 -0.072800 0.400043 -0.054058 -0.201583 -0.119617 0.385528 0.056718 -0.087476 0.00000 -2.18362742e+00 -1.34949437e+00 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