Gaussian 09 GINC-KIMIK2031 CBGUSER 000173648 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.16539999999986 0 1 AuxInfo=1/0/N:16,17,18,19,14,15,7,8,11,9,10,5,6,12,13,4,1,2,3/E:(1,2)/CRV:5.3,6.3,10.3,11.3,14.3,15.3/rA:42OOONCCCCC3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s8s9;s4;s2s9;s3s10;s12;s13s14;s11;s11;s2;s3;s5;s6;s7;s7;s8;s8;s4;s11;s1;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21743.inp" -scrdir="/scratch/" chk=000173648.chk nprocshared=4 mem=7500MB #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 000173648 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 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 6 28 12 18 13 19 5 11 26 6 7 20 8 21 9 22 23 10 24 25 10 12 13 16 17 27 14 15 15 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.4255 0.9719 1.3645 1.4251 1.3645 1.4251 1.4646 1.4535 1.0193 1.5349 1.5347 1.0968 1.5316 1.0978 1.5083 1.0947 1.0976 1.5052 1.0976 1.0979 1.4053 1.4034 1.4034 1.526 1.5254 1.0942 1.3943 1.3943 1.3914 1.0867 1.0866 1.0966 1.0963 1.0943 1.0959 1.0956 1.096 1.0939 1.0945 1.0934 1.0939 1.0947 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 12 13 5 5 11 4 4 4 6 6 7 1 1 1 5 5 8 5 5 5 9 9 22 6 6 6 10 10 24 7 7 10 8 8 9 4 4 4 16 16 17 2 2 9 3 3 10 12 12 15 13 13 14 11 11 11 31 31 32 11 11 11 34 34 35 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 28 18 19 11 26 26 6 7 20 7 20 20 5 8 21 8 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 12 12 9 13 13 16 17 27 17 27 27 9 14 14 10 15 15 15 29 29 14 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 107.5086 116.9323 116.941 110.6209 109.5859 109.7662 111.7392 108.7104 110.39 110.1495 105.4131 110.4216 110.5981 107.2571 108.2055 110.345 110.6505 109.6991 113.4307 110.1722 110.0987 106.3586 107.9116 108.6986 114.1163 108.0175 109.018 110.4848 108.526 106.3916 121.4781 119.0457 119.4071 121.538 119.028 119.3766 110.2835 109.4357 112.2961 111.0533 109.5708 104.0638 121.0087 118.3361 120.6536 120.9365 118.392 120.6714 119.936 120.4468 119.6171 119.9363 120.4504 119.6132 110.125 111.974 112.8814 106.8578 105.881 108.7721 111.0443 110.8231 111.5435 107.562 107.9728 107.728 111.4645 110.1283 108.2295 109.8224 108.5716 108.5501 111.5404 110.067 108.2369 109.7832 108.5917 108.5474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 18 18 12 12 12 19 19 13 13 13 11 11 11 26 26 26 5 5 5 26 26 26 4 4 4 7 7 7 20 20 20 4 4 4 6 6 6 20 20 20 1 1 1 5 5 5 21 21 21 5 5 22 22 23 23 6 6 24 24 25 25 7 7 12 12 7 7 10 10 8 8 9 9 4 4 4 17 17 17 27 27 27 4 4 4 16 16 16 27 27 27 2 2 9 9 3 3 10 10 12 12 29 29 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 12 12 18 18 18 13 13 19 19 19 5 5 5 5 5 5 11 11 11 11 11 11 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 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 5 8 21 9 14 37 38 39 10 15 40 41 42 6 7 20 6 7 20 16 17 27 16 17 27 1 8 21 1 8 21 1 8 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 10 12 10 12 10 12 9 13 9 13 9 13 8 13 8 13 2 14 2 14 3 15 3 15 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 15 29 15 29 14 30 14 30 13 30 13 30 67.9539 -171.6699 -53.3927 -90.008 90.4489 54.1685 -67.985 173.4965 -89.9929 90.1211 52.8427 -69.2699 172.2456 178.6711 -59.554 61.7049 57.5123 179.2872 -59.4538 -59.1395 178.4122 63.3756 61.9124 -60.5359 -175.5726 -59.2414 -177.755 60.6479 179.8166 61.303 -60.294 60.6929 -57.8207 -179.4178 -170.604 70.3028 -49.5728 -47.8649 -166.9581 73.1663 68.1564 -50.9367 -170.8124 -166.1955 70.5195 -44.6942 -45.6587 -168.9436 75.8427 76.5005 -46.7845 -161.9982 19.7486 -163.2927 141.0069 -42.0344 -102.5052 74.4535 17.4376 -165.337 139.3756 -43.399 -104.3351 72.8902 -4.1452 178.6389 178.9068 1.6909 2.1847 -178.2827 179.2074 -1.26 1.6356 -178.4809 178.9219 -1.1947 -166.957 -48.2122 74.9453 -45.4646 73.2802 -163.5623 68.9411 -172.314 -49.1566 -58.5358 -178.0227 61.9512 179.4767 59.9898 -60.0363 61.6725 -57.8144 -177.8405 179.8439 -0.0513 0.2991 -179.5961 -179.8798 0.1692 0.2338 -179.7172 0.22 -179.8286 -179.8839 0.0675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 237 252 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11616 LenP2D= 37136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.59D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00229 0.00377 0.00445 0.00556 0.00723 0.00942 0.01049 0.01146 0.01323 0.01357 0.01620 0.01720 0.02096 0.02123 0.02165 0.02171 0.02174 0.02178 0.02189 0.02443 0.02844 0.03576 0.04030 0.04178 0.04686 0.04859 0.05095 0.05311 0.05511 0.05561 0.05612 0.05626 0.05657 0.05862 0.06133 0.06356 0.06825 0.09042 0.09373 0.09479 0.10097 0.10123 0.10199 0.10626 0.10637 0.12005 0.14039 0.15124 0.15740 0.15879 0.15922 0.15991 0.15999 0.16000 0.16000 0.16000 0.16001 0.16010 0.16029 0.16064 0.16066 0.16146 0.16385 0.17322 0.17725 0.18533 0.20094 0.22407 0.22496 0.24114 0.24310 0.24614 0.24991 0.25003 0.25045 0.27540 0.28475 0.28944 0.29833 0.30297 0.30652 0.31100 0.32005 0.33779 0.33936 0.33947 0.33963 0.34034 0.34087 0.34095 0.34158 0.34196 0.34227 0.34286 0.34300 0.34319 0.34333 0.34357 0.34364 0.34412 0.34421 0.34914 0.35203 0.35295 0.36806 0.38656 0.40307 0.41025 0.41705 0.41897 0.42726 0.44368 0.44618 0.45958 0.46705 0.47642 0.48732 0.52045 0.52934 RFO step: Lambda=-1.60201342D-08. 1 2 3 0.00177809 0.00000320 0.00000000 0.00000278 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.79404 1.87044 2.69361 2.78384 2.69078 2.78429 2.80147 2.81755 1.95162 2.92285 2.91431 2.11428 2.89376 2.10055 2.87977 2.08708 2.09958 2.87694 2.08552 2.09636 2.69051 2.68573 2.68501 2.93628 2.91483 2.09220 2.66424 2.66441 2.66517 2.06901 2.06905 2.09027 2.09251 2.08884 2.08593 2.08788 2.09439 2.09439 2.09360 2.08072 2.09393 2.09378 2.08045 1.88962 1.99207 1.99536 2.06689 1.89723 1.91033 1.89551 1.95383 1.96543 1.87972 1.87407 1.89176 1.94872 1.86110 1.91408 1.92856 1.87668 1.93549 1.95757 1.94818 1.88018 1.89487 1.92689 1.85350 1.95997 1.92991 1.87386 1.91911 1.92737 1.85000 2.12288 2.08770 2.07255 2.12045 2.08736 2.07527 1.99340 1.88579 1.87119 1.93755 1.88943 1.88247 2.07971 2.07630 2.12613 2.07972 2.07738 2.12487 2.08367 2.08155 2.11790 2.08378 2.08105 2.11827 1.93297 1.93047 1.94854 1.88464 1.87924 1.88571 1.92654 1.93736 1.93267 1.89925 1.88796 1.87857 1.94138 1.93713 1.84849 1.90383 1.91616 1.91631 1.94234 1.93672 1.84742 1.90505 1.91474 1.91695 1.50694 -2.66814 -0.57134 -1.66820 1.52156 1.08213 -1.04103 -3.11998 -1.66039 1.53326 1.07856 -1.04654 -3.12539 -3.02684 -0.95368 1.18312 1.06306 3.13623 -1.01016 -1.00983 3.10810 1.08329 1.17710 -0.98816 -3.01297 -0.91870 -2.98698 1.18164 -3.03795 1.17695 -0.93762 1.21118 -0.85710 -2.97167 -2.97528 1.17698 -0.85134 -0.89280 -3.02372 1.23115 1.12966 -1.00126 -3.02958 -2.95541 1.17702 -0.83363 -0.83445 -2.98520 1.28733 1.24482 -0.90593 -2.91659 0.32848 -2.80166 2.48949 -0.64065 -1.76851 1.38454 0.24242 -2.88351 2.39922 -0.72671 -1.84849 1.30877 0.01291 3.13895 -3.14005 -0.01401 0.04661 3.13861 -3.08386 0.00814 0.04699 3.13505 -3.07935 0.00871 3.10132 -1.09304 1.00738 -1.04461 1.04422 -3.13854 1.01845 3.10728 -1.07548 -0.97666 -3.08410 1.11356 3.10805 1.00061 -1.08491 1.04077 -1.06667 3.13100 3.09566 -0.03313 0.00357 -3.12522 3.09115 -0.03698 0.00301 -3.12511 -0.00911 3.11872 3.11940 -0.03596 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00004 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00020 0.00000 -0.00010 0.00012 0.00000 0.00021 -0.00006 -0.00006 0.00001 0.00018 -0.00007 0.00001 -0.00005 0.00000 0.00009 0.00007 -0.00009 0.00000 0.00006 -0.00003 0.00008 -0.00001 -0.00006 -0.00006 0.00009 -0.00002 0.00001 0.00001 -0.00001 -0.00009 0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00003 0.00002 0.00004 -0.00007 -0.00003 0.00001 -0.00019 0.00021 -0.00002 -0.00025 0.00026 -0.00001 0.00000 0.00006 -0.00007 0.00000 0.00007 -0.00007 0.00006 -0.00002 -0.00006 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00009 0.00007 -0.00001 0.00001 -0.00005 0.00005 -0.00002 0.00000 0.00005 -0.00002 -0.00006 0.00004 -0.00001 -0.00003 0.00008 -0.00002 0.00164 0.00169 0.00174 -0.00224 -0.00224 -0.00141 -0.00140 -0.00139 -0.00253 -0.00259 -0.00275 -0.00270 -0.00269 -0.00012 0.00003 -0.00001 -0.00051 -0.00036 -0.00039 -0.00067 -0.00061 -0.00066 -0.00038 -0.00033 -0.00038 -0.00037 -0.00037 -0.00035 -0.00037 -0.00037 -0.00035 -0.00043 -0.00044 -0.00042 0.00023 0.00022 0.00026 0.00024 0.00023 0.00026 0.00026 0.00025 0.00028 0.00031 0.00025 0.00036 0.00028 0.00022 0.00033 0.00020 0.00015 0.00025 -0.00011 -0.00010 -0.00012 -0.00011 -0.00022 -0.00021 -0.00007 -0.00007 -0.00003 -0.00003 -0.00014 -0.00013 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00008 -0.00001 -0.00008 -0.00001 -0.00143 -0.00140 -0.00146 -0.00143 -0.00141 -0.00146 -0.00148 -0.00145 -0.00151 -0.00089 -0.00099 -0.00095 -0.00089 -0.00099 -0.00095 -0.00082 -0.00092 -0.00088 -0.00002 0.00002 -0.00001 0.00003 0.00008 0.00009 0.00003 0.00004 -0.00002 -0.00003 -0.00005 -0.00007 2.79401 1.87041 2.69360 2.78386 2.69078 2.78431 2.80147 2.81744 1.95160 2.92282 2.91428 2.11430 2.89381 2.10055 2.87976 2.08708 2.09958 2.87692 2.08552 2.09636 2.69051 2.68570 2.68499 2.93630 2.91487 2.09220 2.66427 2.66444 2.66517 2.06902 2.06906 2.09027 2.09252 2.08885 2.08591 2.08788 2.09440 2.09440 2.09361 2.08072 2.09393 2.09379 2.08045 1.88982 1.99207 1.99526 2.06702 1.89723 1.91054 1.89545 1.95377 1.96544 1.87990 1.87401 1.89177 1.94867 1.86110 1.91417 1.92863 1.87658 1.93549 1.95763 1.94815 1.88026 1.89486 1.92683 1.85345 1.96006 1.92990 1.87388 1.91912 1.92736 1.84991 2.12289 2.08767 2.07258 2.12047 2.08734 2.07527 1.99343 1.88582 1.87123 1.93748 1.88940 1.88248 2.07952 2.07651 2.12611 2.07947 2.07764 2.12486 2.08367 2.08161 2.11783 2.08378 2.08112 2.11820 1.93303 1.93045 1.94848 1.88464 1.87926 1.88571 1.92656 1.93736 1.93258 1.89932 1.88794 1.87858 1.94133 1.93717 1.84847 1.90383 1.91621 1.91629 1.94227 1.93676 1.84741 1.90502 1.91482 1.91693 1.50858 -2.66645 -0.56960 -1.67044 1.51932 1.08073 -1.04244 -3.12137 -1.66292 1.53067 1.07580 -1.04924 -3.12809 -3.02697 -0.95365 1.18312 1.06255 3.13587 -1.01055 -1.01049 3.10749 1.08263 1.17672 -0.98849 -3.01334 -0.91907 -2.98735 1.18128 -3.03832 1.17658 -0.93797 1.21075 -0.85754 -2.97209 -2.97505 1.17721 -0.85108 -0.89256 -3.02349 1.23141 1.12992 -1.00101 -3.02929 -2.95511 1.17727 -0.83328 -0.83418 -2.98498 1.28765 1.24502 -0.90578 -2.91633 0.32837 -2.80176 2.48938 -0.64075 -1.76873 1.38433 0.24235 -2.88357 2.39919 -0.72673 -1.84862 1.30863 0.01291 3.13894 -3.14006 -0.01402 0.04662 3.13862 -3.08384 0.00817 0.04690 3.13504 -3.07943 0.00870 3.09989 -1.09444 1.00593 -1.04604 1.04281 -3.14000 1.01697 3.10583 -1.07699 -0.97755 -3.08510 1.11262 3.10715 0.99961 -1.08586 1.03995 -1.06759 3.13012 3.09565 -0.03310 0.00356 -3.12519 3.09122 -0.03689 0.00304 -3.12507 -0.00913 3.11869 3.11935 -0.03602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.011382 0.001778 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.416310e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 6 28 12 18 13 19 5 11 26 6 7 20 8 21 9 22 23 10 24 25 10 12 13 16 17 27 14 15 15 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.4785 0.9898 1.4254 1.4731 1.4239 1.4734 1.4825 1.491 1.0328 1.5467 1.5422 1.1188 1.5313 1.1116 1.5239 1.1044 1.1111 1.5224 1.1036 1.1093 1.4238 1.4212 1.4208 1.5538 1.5425 1.1071 1.4099 1.4099 1.4103 1.0949 1.0949 1.1061 1.1073 1.1054 1.1038 1.1049 1.1083 1.1083 1.1079 1.1011 1.1081 1.108 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 12 13 5 5 11 4 4 4 6 6 7 1 1 1 5 5 8 5 5 5 9 9 22 6 6 6 10 10 24 7 7 10 8 8 9 4 4 4 16 16 17 2 2 9 3 3 10 12 12 15 13 13 14 11 11 11 31 31 32 11 11 11 34 34 35 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 28 18 19 11 26 26 6 7 20 7 20 20 5 8 21 8 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 12 12 9 13 13 16 17 27 17 27 27 9 14 14 10 15 15 15 29 29 14 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 108.2674 114.1373 114.3258 118.4242 108.7035 109.4539 108.6046 111.9463 112.6108 107.7003 107.3764 108.3899 111.6535 106.6332 109.6686 110.4984 107.5257 110.8954 112.1602 111.6225 107.7261 108.5679 110.4027 106.1978 112.2983 110.576 107.3644 109.9569 110.43 105.9973 121.6323 119.6161 118.7484 121.4926 119.5971 118.9044 114.2137 108.0481 107.2113 111.0137 108.2564 107.8573 119.1584 118.9633 121.8185 119.1592 119.0251 121.746 119.3853 119.2641 121.3465 119.392 119.2353 121.3681 110.7508 110.6076 111.6429 107.982 107.6728 108.0432 110.3823 111.0027 110.7338 108.8188 108.1719 107.634 111.2331 110.9891 105.9107 109.0815 109.7879 109.7963 111.2878 110.9659 105.8496 109.1511 109.7063 109.8329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 18 18 12 12 12 19 19 13 13 13 11 11 11 26 26 26 5 5 5 26 26 26 4 4 4 7 7 7 20 20 20 4 4 4 6 6 6 20 20 20 1 1 1 5 5 5 21 21 21 5 5 22 22 23 23 6 6 24 24 25 25 7 7 12 12 7 7 10 10 8 8 9 9 4 4 4 17 17 17 27 27 27 4 4 4 16 16 16 27 27 27 2 2 9 9 3 3 10 10 12 12 29 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 12 12 18 18 18 13 13 19 19 19 5 5 5 5 5 5 11 11 11 11 11 11 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 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 5 8 21 9 14 37 38 39 10 15 40 41 42 6 7 20 6 7 20 16 17 27 16 17 27 1 8 21 1 8 21 1 8 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 10 12 10 12 10 12 9 13 9 13 9 13 8 13 8 13 2 14 2 14 3 15 3 15 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 15 29 15 29 14 30 14 30 13 30 13 86.3413 -152.8731 -32.7352 -95.5807 87.179 62.0017 -59.6469 -178.7616 -95.1331 87.8496 61.7968 -59.9623 -179.0718 -173.4254 -54.6417 67.7879 60.909 179.6927 -57.8777 -57.8587 178.081 62.0682 67.4428 -56.6175 -172.6303 -52.6375 -171.1414 67.7028 -174.0619 67.4342 -53.7216 69.3955 -49.1084 -170.2642 -170.471 67.4362 -48.7779 -51.1535 -173.2463 70.5395 64.7248 -57.3679 -173.5821 -169.3327 67.4385 -47.7636 -47.8107 -171.0396 73.7583 71.3229 -51.906 -167.1081 18.8204 -160.5232 142.6373 -36.7063 -101.3282 79.3282 13.8899 -165.2128 137.4654 -41.6374 -105.9104 74.9869 0.7395 179.8483 -179.9113 -0.8026 2.6704 179.8288 -176.6921 0.4663 2.6921 179.6251 -176.4339 0.4991 177.6923 -62.6266 57.7188 -59.8517 59.8293 -179.8253 58.353 178.034 -61.6206 -55.9588 -176.7062 63.8023 178.0779 57.3305 -62.161 59.6319 -61.1156 179.3929 177.3683 -1.898 0.2045 -179.0618 177.1096 -2.1188 0.1726 -179.0558 -0.5221 178.6893 178.7284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 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-0.10176 0.20988 1.17430 0.81372 0.74975 0.41602 0.92023 0.91003 0.78950 -0.09260 -0.03306 0.21652 1.17429 0.81417 0.73363 0.51565 0.88160 0.88914 0.84819 0.02340 0.13979 0.04312 1.17431 0.81381 0.76512 0.31778 0.91580 0.82601 0.84310 -0.01395 -0.00910 0.19477 1.17432 0.81382 0.76583 0.31315 0.91013 0.83258 0.84086 -0.02617 -0.00311 0.19384 1.17432 0.81401 0.75003 0.53154 0.92270 0.94035 0.78346 0.06334 0.15209 0.25148 1.17432 0.81401 0.75006 0.53302 0.94453 0.91988 0.78189 0.18304 0.03806 0.24884 1.17421 0.81427 0.72653 0.67581 0.92744 0.91509 0.88625 0.23467 0.22614 0.14469 1.17422 0.81424 0.72577 0.68805 0.87796 0.91969 0.92701 0.14430 0.23028 0.23450 1.17431 0.81430 0.74839 0.66694 0.96982 0.90792 0.78251 0.19788 0.16393 0.10132 1.17431 0.81430 0.74840 0.66726 0.96648 0.91395 0.77977 0.18818 0.17446 0.10025 0.52295 0.23082 0.52213 0.23659 0.51611 0.23234 0.51404 0.23909 0.51215 0.22362 0.51387 0.24958 0.51602 0.26975 0.52523 0.23716 0.50070 0.16128 0.51707 0.23507 0.51703 0.23422 0.51420 0.26438 0.51334 0.27449 0.51674 0.24928 0.51307 0.24899 0.51496 0.27344 0.51512 0.28684 0.52010 0.26711 0.51893 0.26120 0.51770 0.24874 0.51996 0.26725 0.51912 0.26309 0.51749 0.24686 -1.3830 0.9618 0.4142 1.7347 -105.7376 -112.6744 -115.1801 1.0995 4.4760 -7.8349 5.4597 -1.4770 -3.9827 1.0995 4.4760 -7.8349 36.1773 41.0247 -11.6787 18.1734 -11.4771 31.6537 13.7469 -5.5626 -18.7902 -20.5728 -4811.0560 -2342.3579 -518.1722 95.4607 80.8972 2.6675 -57.5037 10.3557 31.9333 -1081.7865 -928.7678 -464.7092 -9.7163 43.8367 0.3896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:16,17,18,19,14,15,7,8,11,9,10,5,6,12,13,4,1,2,3/E:(1,2)/CRV:5.3,6.3,10.3,11.3,14.3,15.3/rA:42OOONCCCCC3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s8s9;s4;s2s9;s3s10;s12;s13s14;s11;s11;s2;s3;s5;s6;s7;s7;s8;s8;s4;s11;s1;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.554276 0.000000 5.145856 5.641869 0.000000 2.845969 5.251248 6.561992 0.000000 2.503212 4.347778 5.150436 1.482475 0.000000 1.478544 5.130965 4.356130 2.460304 1.546707 0.000000 3.823969 2.870551 5.026359 2.506989 1.542189 2.494213 0.000000 2.413954 5.025052 2.868298 3.813988 2.529033 1.531309 3.018332 0.000000 4.297158 2.454729 3.748199 3.852916 2.544325 2.871964 1.523908 2.570880 0.000000 3.784833 3.748705 2.453119 4.329541 2.892681 2.536090 2.573952 1.522411 1.423759 0.000000 4.294131 5.268820 7.667193 1.490983 2.554407 3.860018 3.042949 5.074926 4.520722 5.311470 0.000000 5.717907 1.425397 4.216929 5.039752 3.844303 4.286303 2.546136 3.859813 1.421225 2.448145 5.434966 0.000000 4.955086 4.218591 1.423899 5.748796 4.301694 3.845461 3.863310 2.544258 2.449789 1.420846 6.694201 2.794138 0.000000 6.550244 2.442489 3.730545 6.301779 4.995453 5.173371 3.857090 4.371728 2.473948 2.849782 6.793469 1.409856 2.434933 0.000000 6.228573 3.731413 2.442050 6.601222 5.180754 4.995000 4.374712 3.854771 2.851281 2.472824 7.339592 2.434770 1.409947 1.410350 0.000000 4.912026 5.521121 7.917985 2.556896 3.126217 4.568728 3.656612 5.502436 4.914402 5.665280 1.553812 5.714549 6.950991 6.990878 7.536802 0.000000 5.013960 6.630692 8.986194 2.455044 3.850402 4.885952 4.433171 6.268687 5.939844 6.674481 1.542464 6.866511 8.082739 8.240794 8.780230 2.551940 0.000000 7.174742 1.473147 6.411346 5.765661 5.077727 5.724570 3.537152 5.789135 3.327460 4.582855 5.759977 2.432953 5.037297 3.242311 4.507564 6.309382 6.923429 0.000000 5.604911 6.420037 1.473382 7.136905 5.715176 5.051738 5.791597 3.529035 4.584583 3.324975 8.185979 5.042500 2.434489 4.516406 3.251003 8.181957 9.538834 7.402202 0.000000 2.807721 4.582420 5.072822 2.173682 1.118827 2.162798 2.172282 2.652273 2.817853 3.002418 2.939180 4.026360 4.285631 5.058478 5.166535 2.926599 4.307506 5.569979 5.353548 0.000000 2.127911 5.137039 4.683853 2.740561 2.159476 1.111565 2.638771 2.189674 3.065387 2.898739 4.102945 4.370719 4.134630 5.277446 5.178942 5.106164 4.968988 5.443800 5.627784 3.066500 0.000000 4.682616 2.512978 5.798615 2.850889 2.203040 3.476150 1.104436 3.967602 2.148009 3.385195 2.824040 2.682229 4.544158 4.060070 4.825181 3.157558 4.281477 3.320170 6.436750 2.511083 3.696971 0.000000 4.100690 3.130479 5.544076 2.649479 2.157813 2.788910 1.111050 3.547944 2.176520 3.180337 3.175900 2.994213 4.413560 4.293882 4.871611 4.169431 4.316745 3.308531 6.498506 3.077095 2.473866 1.771669 0.000000 2.727293 5.788778 2.585052 4.631255 3.489875 2.179619 3.933711 1.103610 3.374996 2.163933 5.984591 4.543354 2.729682 4.844794 4.099487 6.524050 7.065374 6.407501 3.401568 3.714689 2.486790 4.948428 4.266246 0.000000 2.517047 5.578676 3.066897 4.104643 2.853284 2.142321 3.604970 1.109347 3.207351 2.174267 5.294826 4.431741 2.959905 4.868858 4.269132 5.441489 6.504890 6.529361 3.234061 2.540143 3.073339 4.382750 4.331238 1.767318 0.000000 2.461722 6.186723 6.853609 1.032751 2.060636 2.652181 3.393189 4.012415 4.592821 4.822388 2.077323 5.864363 6.215814 7.052985 7.203739 2.830127 2.622332 6.765255 7.301958 2.446191 3.092372 3.775120 3.608212 4.748341 4.113558 0.000000 4.888775 4.500112 7.649882 2.103733 2.810386 4.148394 2.694987 5.263085 4.185361 5.211375 1.107146 4.883018 6.539643 6.285160 7.004169 2.172081 2.156921 4.836791 8.290086 3.339033 4.210373 2.279296 2.641328 6.171269 5.638561 2.964115 0.000000 0.989796 6.979740 5.963293 2.758533 2.888755 2.020701 4.168807 3.232809 4.859098 4.512315 4.188580 6.264411 5.729360 7.188892 6.959400 5.029897 4.626739 7.445126 6.526474 3.412189 2.236551 5.007766 4.219052 3.448042 3.484043 2.282776 4.810887 0.000000 7.624335 2.651689 4.627609 7.200981 5.956458 6.231016 4.712939 5.466367 3.455000 3.944242 7.552016 2.166930 3.437918 1.094872 2.189613 7.697390 8.990159 3.267440 5.332524 6.007109 6.293018 4.744808 5.080712 5.922884 5.940660 8.000159 6.945788 8.242721 0.000000 7.119842 4.628400 2.651729 7.671652 6.238460 5.959955 5.469348 4.710809 3.945751 3.453926 8.428555 3.437924 2.166715 2.189856 1.094892 8.587512 9.871595 5.321585 3.278729 6.179387 6.135325 5.902923 5.942766 4.793866 5.044800 8.241652 8.095706 7.875619 2.550065 0.000000 5.999663 5.857190 8.851927 3.502744 4.130632 5.610718 4.413145 6.531848 5.671918 6.562987 2.203570 6.283981 7.808085 7.575032 8.261513 1.106121 2.809143 6.574625 9.114537 3.962081 6.072210 3.712180 4.838537 7.566085 6.492533 3.824223 2.507974 6.067215 8.169481 9.304633 0.000000 4.768462 6.462877 8.196925 2.855805 3.503037 4.754714 4.384645 5.694371 5.568234 6.098672 2.202638 6.499576 7.380664 7.712383 8.104701 1.107309 2.807267 7.309430 8.330794 3.139964 5.412217 4.060288 4.940284 6.671935 5.467522 2.715051 3.098996 4.877316 8.483099 9.130896 1.790497 0.000000 4.856342 4.805744 7.158156 2.834208 2.837623 4.324633 3.186785 4.983589 4.214040 4.964585 2.214291 4.927252 6.154858 6.126270 6.665429 1.105365 3.522911 5.786415 7.350081 2.380198 4.972278 2.599793 3.938311 6.061693 4.860274 3.223629 2.542157 5.176647 6.815425 7.687421 1.785411 1.790582 0.000000 5.042908 6.774338 9.063377 2.672936 4.084016 4.884320 4.559158 6.348551 6.056275 6.775231 2.187145 6.990892 8.181302 8.360324 8.888392 3.513571 1.103825 6.857955 9.759513 4.773224 4.725572 4.573385 4.181676 7.027356 6.742082 2.916746 2.493042 4.499212 9.115344 9.975402 3.813019 3.827284 4.372462 0.000000 6.080699 6.955510 9.845490 3.428556 4.717297 5.881340 5.102739 7.206162 6.612128 7.478539 2.195794 7.385900 8.861006 8.781926 9.446035 2.789414 1.104856 7.207145 10.375923 5.084876 5.965838 4.738793 4.990604 8.052094 7.422085 3.660202 2.512651 5.726872 9.440902 10.538749 2.592079 3.133317 3.812578 1.796091 0.000000 4.848328 7.450288 9.236307 2.744288 4.160516 5.042803 5.053068 6.432715 6.498314 7.049640 2.194986 7.545763 8.461932 8.876121 9.284268 2.825636 1.108305 7.851183 9.679347 4.471789 5.252015 5.000347 5.052382 7.189023 6.530978 2.469943 3.089009 4.418355 9.689588 10.360685 3.193423 2.627747 3.839802 1.791601 1.786323 0.000000 6.557478 2.140352 6.370844 5.141416 4.598176 5.139440 3.124577 5.412596 3.191616 4.408465 5.242693 2.745261 5.062212 3.732112 4.799757 6.039466 6.289262 1.108305 7.469584 5.283131 4.696749 3.124976 2.582110 5.972669 6.257837 6.144158 4.327054 6.713625 4.002292 5.688456 6.379505 7.009890 5.664801 6.085018 6.652693 7.220958 0.000000 7.773601 2.136998 6.324788 6.661098 5.857747 6.299054 4.337684 6.165734 3.805214 4.854683 6.784795 2.723720 5.020629 3.051707 4.274478 7.344395 7.954896 1.107885 7.380897 6.339799 5.963468 4.272867 4.102769 6.645971 6.947377 7.635593 5.893655 8.081630 2.844916 4.916328 7.650790 8.315785 6.771068 7.838354 8.280265 8.863364 1.805149 0.000000 7.941484 2.066843 7.447123 6.211978 5.701984 6.532284 4.191286 6.715373 4.219842 5.550944 5.944754 3.335703 6.051843 4.143746 5.479837 6.416977 7.013457 1.101069 8.369687 6.157381 6.274448 3.724765 3.953605 7.400480 7.399834 7.233571 4.930950 8.162357 4.007605 6.263886 6.495984 7.479174 5.957097 6.985051 7.128690 8.006358 1.807469 1.807219 0.000000 4.952029 6.381052 2.141046 6.489075 5.113720 4.548024 5.414419 3.114106 4.409582 3.188321 7.515714 5.068045 2.746942 4.809435 3.741097 7.399982 8.848523 7.472379 1.108058 4.604567 5.301142 6.017165 6.223697 3.204105 2.511270 6.559917 7.733760 5.919045 5.700595 4.013524 8.351793 7.451529 6.585860 9.152466 9.681979 8.907632 7.501179 7.612866 8.386663 0.000000 6.500947 6.341375 2.136989 7.742734 6.281829 5.827604 6.173798 4.331891 4.861945 3.806110 8.656854 5.032878 2.728320 4.290917 3.066541 8.534840 10.081709 7.388848 1.107982 5.846754 6.407429 6.675585 6.934880 4.353315 4.039690 7.985453 8.681809 7.432955 4.935747 2.862740 9.389968 8.747940 7.613205 10.357915 10.845558 10.281962 7.617996 7.298477 8.305267 1.805807 0.000000 6.047805 7.453209 2.066137 7.895661 6.527864 5.682442 6.714303 4.180541 5.549895 4.215213 9.034089 6.054641 3.335478 5.486954 4.150914 9.075032 10.323693 8.365666 1.100927 6.201605 6.211941 7.427998 7.357718 3.801397 3.869003 7.973026 9.193286 6.941578 6.273678 4.018589 10.044511 9.150433 8.291299 10.503394 11.208941 10.398630 8.378739 8.293272 9.363056 1.806246 1.807587 0.000000 0.4800926 0.2463747 0.1783280 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= 230 230 230 230 230 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11531 LenP2D= 36622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.97D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -864.259153723589 -864.378666438357 -0.119512714768 -864.612650585376 -0.233984147019 -864.619528403706 -0.006877818330 -864.624172117129 -0.004643713423 -864.624507330263 -0.000335213133 -864.624529350346 -0.000022020084 -864.624533763871 -0.000004413525 -864.624414610838 0.000119153034 -864.624415193955 -0.000000583118 -864.624415125093 0.000000068862 -864.624415241842 -0.000000116749 -864.624415246600 -0.000000004758 -864.624415247024 -0.000000000424 -864.624415247076 -0.000000000051 -864.624415247059 0.000000000016 -864.624415247 16 8.617517447980e+02 -5.085739758361e+03 1.825176326654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 983040000 MDV= 591788886 LenX= 591788886 LenY= 591732749 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.44097651e-01 3.78390012e-01 1.62940384e-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 42 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 1 1 0.000731325 -0.027399818 0.011432325 -0.022939973 0.021932652 0.026966853 0.014836066 -0.025737742 -0.028264455 0.013608221 0.004508686 -0.019095257 0.012146330 0.002973859 -0.015109647 0.012432082 0.019645280 0.003295693 0.009922921 -0.004231940 0.008267485 -0.003143134 -0.003656480 -0.006088138 -0.006257117 -0.004211380 -0.005906568 -0.005634402 -0.005276945 0.001016809 -0.025837768 0.001490891 0.004828471 0.017593320 -0.016409939 -0.003374313 -0.006731552 0.020881995 0.005453075 0.008281344 0.006602885 0.000864150 0.009455812 0.004325977 0.001947665 -0.006838281 0.011403126 0.016296185 -0.006254226 0.000371119 -0.001907347 -0.002659752 0.009726485 -0.010901281 0.004910527 -0.008483561 0.011491310 0.006267535 -0.001644608 0.011437338 0.000021180 0.009425163 -0.007865967 -0.003757692 0.006156353 0.000200532 -0.007996221 0.000826314 -0.005061368 0.004626373 -0.002858311 -0.000903747 -0.003536941 -0.005837912 0.004831439 -0.008768111 -0.008078035 0.001809926 0.009122253 0.002157812 -0.003005257 -0.014504689 -0.005679605 -0.008616986 0.000037978 0.006474593 0.001171782 0.005914356 -0.002923744 -0.000227824 -0.004350947 0.003646238 0.004469500 -0.000886304 -0.006763417 -0.000703346 0.006266637 -0.000863152 0.002264461 0.001137742 0.000170522 -0.005698524 -0.003417394 0.003739740 0.003886151 -0.004308017 -0.006794056 0.000883659 -0.003173127 -0.004642274 -0.008438767 0.007382274 0.002865240 -0.006626413 -0.003213547 0.003800502 0.003320778 -0.007256954 -0.001597143 0.006613663 0.004421150 0.004102276 0.008482455 0.002350722 -0.004137644 -0.003436503 0.028264455 0.009402096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -864.650954890532 -864.650977354525 -0.000022463993 -864.650977085283 0.000000269241 -864.650977544866 -0.000000459583 -864.650977566914 -0.000000022048 -864.650977572414 -0.000000005500 -864.650977572519 -0.000000000106 -864.650977572554 -0.000000000035 -864.650977573 8 8.603535864503e+02 -5.023851170217e+03 1.795286867488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 983040000 MDV= 591788886 LenX= 591788886 LenY= 591732749 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.771323 -18.769431 -18.757757 -13.975779 -9.950414 -9.949811 -9.945345 -9.942608 -9.940400 -9.925369 -9.922460 -9.914390 -9.913970 -9.904165 -9.903828 -9.897370 -9.893538 -9.881253 -9.879453 -0.945985 -0.944125 -0.925141 -0.821850 -0.780902 -0.732136 -0.695531 -0.687346 -0.658805 -0.648371 -0.633041 -0.613521 -0.598858 -0.569024 -0.552256 -0.521910 -0.515904 -0.493880 -0.469455 -0.459590 -0.443387 -0.440573 -0.425746 -0.412158 -0.402788 -0.398034 -0.391621 -0.388893 -0.387564 -0.378630 -0.370920 -0.369266 -0.359617 -0.355758 -0.349630 -0.341176 -0.337570 -0.332857 -0.317876 -0.312158 -0.305095 -0.301887 -0.294438 -0.287832 -0.281299 -0.273350 -0.269882 -0.221143 -0.216602 -0.214245 -0.213589 -0.199030 -0.169152 -0.034351 -0.031706 0.037665 0.047182 0.051534 0.078933 0.085191 0.092179 0.097269 0.103419 0.108424 0.112386 0.115959 0.119340 0.127656 0.138576 0.142198 0.147490 0.150080 0.152194 0.157770 0.159705 0.161369 0.164929 0.165248 0.171712 0.174755 0.182177 0.183882 0.186551 0.196896 0.205173 0.207083 0.209586 0.214557 0.216966 0.223690 0.227057 0.235787 0.242238 0.253417 0.260521 0.266019 0.267226 0.274839 0.283035 0.289202 0.299299 0.301332 0.304893 0.313664 0.316082 0.323128 0.336132 0.342777 0.347249 0.357630 0.366523 0.373276 0.377262 0.383955 0.389239 0.394545 0.400700 0.413469 0.417396 0.422097 0.428372 0.433278 0.435480 0.436889 0.442313 0.458283 0.473353 0.482252 0.490474 0.504340 0.524553 0.541877 0.544101 0.552102 0.558916 0.594285 0.602298 0.620313 0.626898 0.640409 0.651287 0.677771 0.693478 0.720073 0.743330 0.769784 0.793424 0.798202 0.822469 0.836834 0.840993 0.867368 0.874608 0.883613 0.896174 0.913187 0.916950 0.924965 0.930216 0.936343 0.945316 0.969334 0.982900 0.999376 1.003619 1.005964 1.016517 1.033323 1.052184 1.067432 1.069192 1.077987 1.087346 1.094076 1.100075 1.120810 1.130748 1.142157 1.157394 1.165344 1.174865 1.188634 1.197864 1.202191 1.212330 1.222367 1.243877 1.263050 1.294152 1.316620 1.334924 1.423221 1.481677 1.517167 1.628694 1.707854 1.764434 1.777411 22.325690 22.508108 22.520339 22.528901 22.546229 22.591654 22.602085 22.632729 22.639328 22.652797 22.673984 22.685387 22.723589 22.738770 22.820415 31.562427 41.541785 41.552945 41.577654 29.117615 29.117579 29.118273 22.048183 15.955134 15.955287 15.959045 15.958726 15.958727 15.960788 15.958253 15.953571 15.953513 15.953893 15.954550 15.955539 15.955314 15.956511 15.956804 2.496280 2.508684 2.501304 1.727585 1.566820 1.494618 1.571332 1.584931 1.640863 1.591926 1.613305 1.351412 1.740209 1.484617 1.550214 1.477282 1.514746 1.321066 1.489356 1.375662 1.499532 1.586274 1.374480 1.148919 1.216573 1.179841 1.123609 1.205949 1.078552 1.209061 1.361930 1.392551 1.165859 1.146774 1.456636 1.344832 1.133539 1.194346 1.361493 1.264431 1.435096 1.493357 1.407689 1.474673 1.594379 1.853675 1.850793 2.112432 2.119151 2.142909 1.534161 1.666306 1.697476 1.434626 1.650055 1.537118 1.890274 1.845071 1.222804 1.384806 1.262317 1.557584 1.246984 1.364207 1.207912 1.252860 1.287717 1.253129 1.541339 1.219651 1.381095 1.475637 1.174041 1.207810 1.241886 1.190683 1.227836 1.369311 1.489390 1.259787 1.392184 1.284545 1.382175 1.365097 1.261381 1.612607 1.455704 1.356676 1.485921 1.420506 1.525222 1.661812 1.315901 1.801315 1.748865 1.704924 1.626368 1.430567 1.413960 1.533839 1.614856 1.540759 1.420992 2.213017 2.324089 1.583812 1.205647 1.682563 1.732150 1.818838 2.134692 1.806817 2.032347 1.758013 1.561918 1.883210 1.800398 2.167411 2.023472 1.813160 2.101896 1.874792 2.044742 2.009653 2.194716 2.388464 1.986834 1.861319 2.303929 1.887829 2.017850 2.180369 1.862552 2.052448 2.451547 2.180070 2.157260 3.288640 2.173578 2.337871 2.348246 2.255317 2.589705 2.343838 2.361117 2.508260 2.532613 2.487486 2.687175 2.440411 2.741416 2.840343 2.791072 2.798885 2.590722 2.793340 2.784203 2.956291 2.731714 2.783356 2.902770 3.025390 2.853948 2.883066 2.802761 2.762223 2.987467 2.844734 2.667278 2.612524 2.609424 2.655032 2.640242 2.691756 2.616609 2.796791 2.678940 2.797972 2.719838 2.699958 2.929618 2.704250 2.894707 2.855367 2.766414 2.644266 2.822267 3.036083 2.770529 2.915318 2.852215 2.825322 3.015147 3.103701 3.869068 5.355804 5.201398 5.087675 57.408875 57.413949 57.391505 57.392733 57.415363 57.410612 57.407644 57.400448 57.401122 57.381148 57.383341 57.401730 57.393272 57.391175 57.389027 80.071266 105.846012 105.843317 105.840130 8.603535864503D+02 PT4584.300S 2017-09-23T13:45:12.000+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 42 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 H H -0.426411 -0.273770 -0.272814 -0.309284 -0.062678 -0.206511 -0.586402 -0.570981 0.145093 0.135590 -0.062973 0.172361 0.184741 -0.383303 -0.387657 -0.725102 -0.736018 -0.527321 -0.527365 0.246233 0.241286 0.251549 0.246877 0.264227 0.236555 0.214235 0.237610 0.338021 0.247858 0.248750 0.221415 0.212174 0.233979 0.237941 0.211604 0.198042 0.212798 0.219865 0.233559 0.212789 0.217786 0.235650 0.00000 -9.94981 -9.94534 -9.94261 -9.94040 -9.92537 -9.92246 -9.91439 -9.91397 -9.90417 -9.90383 -9.89737 -9.89354 -9.88125 -9.87945 -0.94599 -0.94412 -0.92514 -0.82185 -0.78090 -0.73214 -0.69553 -0.68735 -0.65880 -0.64837 -0.63304 -0.61352 -0.59886 -0.56902 -0.55226 -0.52191 -0.51590 -0.49388 -0.46945 -0.45959 -0.44339 -0.44057 -0.42575 -0.41216 -0.40279 -0.39803 -0.39162 -0.38889 -0.38756 -0.37863 -0.37092 -0.36927 -0.35962 -0.35576 -0.34963 -0.34118 -0.33757 -0.33286 -0.31788 -0.31216 -0.30509 -0.30189 -0.29444 -0.28783 -0.28130 -0.27335 -0.26988 -0.22114 -0.21660 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0.80587 0.82887 -0.00699 -0.00930 0.20021 1.17442 0.81384 0.76318 0.37619 0.89876 0.81130 0.82803 -0.02117 -0.00445 0.19951 1.17436 0.81405 0.74931 0.54668 0.91225 0.93287 0.78047 0.06134 0.14143 0.25338 1.17436 0.81405 0.74934 0.54934 0.94024 0.90607 0.77837 0.17457 0.03212 0.25257 1.17427 0.81433 0.72592 0.68292 0.91937 0.91369 0.86956 0.23236 0.22193 0.13286 1.17426 0.81428 0.72483 0.69863 0.87208 0.91154 0.92087 0.14600 0.22486 0.22630 1.17439 0.81430 0.74727 0.68419 0.96160 0.88239 0.77871 0.20020 0.16527 0.10794 1.17439 0.81430 0.74730 0.68443 0.94903 0.90209 0.77152 0.19378 0.17444 0.10406 0.51398 0.26539 0.51553 0.25461 0.51038 0.22862 0.50863 0.26609 0.50875 0.22448 0.50850 0.26270 0.50486 0.25918 0.52109 0.25839 0.48880 0.16759 0.51238 0.24226 0.51235 0.24156 0.50971 0.27692 0.50933 0.28718 0.51230 0.25875 0.50962 0.25551 0.51040 0.28027 0.50997 0.29295 0.51353 0.27158 0.51290 0.26759 0.51392 0.25354 0.51349 0.27064 0.51299 0.26924 0.51382 0.25220 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 H H -0.456398 -0.296116 -0.295567 -0.350582 -0.039084 -0.176347 -0.574363 -0.555453 0.181834 0.146730 -0.063710 0.142748 0.160403 -0.366127 -0.371034 -0.687216 -0.713655 -0.516258 -0.515332 0.220628 0.229865 0.261001 0.225282 0.266776 0.228793 0.235960 0.220518 0.343614 0.245352 0.246085 0.213369 0.203484 0.228950 0.234871 0.209337 0.197080 0.214893 0.219507 0.232537 0.215873 0.217768 0.233984 0.00000 -3.51416205e-01 4.22504671e-01 -8.89828221e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8932 1.0739 -0.0226 1.3970 -105.3085 -112.0550 -114.5003 0.6494 5.8469 -7.7367 5.3128 -1.4337 -3.8790 0.6494 5.8469 -7.7367 41.2541 42.4002 -18.1855 22.3619 -7.8466 30.3475 7.9256 -9.5920 -21.9826 -23.5296 -5082.1831 -2368.0321 -527.8797 51.9556 121.7495 -7.9646 -80.0249 56.0036 9.6321 -1150.4938 -982.3277 -470.9094 -24.3660 57.9478 8.7230 0 -864.6509776 7.375E-9 8.365E-6 3.9499259,-1.065956,-2.8839699,0.4828122,4.3470341,-5.7520788 C01 [X(C15H23N1O3)] -0.3514162 0.4225047 -0.0088983 @ 0.000014448 0.000006918 -0.000005932 0.000000522 -0.000012118 -0.000011840 -0.000008251 0.000006626 0.000008823 -0.000019324 0.000004728 0.000023050 0.000018272 0.000000967 -0.000021281 -0.000018864 -0.000013400 0.000005522 0.000007128 -0.000005750 0.000005369 0.000017800 0.000013133 -0.000000203 -0.000002984 -0.000006157 0.000000299 -0.000009809 -0.000010360 -0.000002482 0.000012055 -0.000011156 -0.000033938 -0.000008288 0.000024824 0.000007065 0.000021051 -0.000004839 0.000000540 0.000000607 -0.000005384 -0.000001532 -0.000008298 0.000002454 0.000007571 -0.000013598 0.000011490 0.000014977 -0.000007596 0.000007528 -0.000014327 -0.000002538 0.000001368 0.000016879 0.000002398 0.000000778 -0.000010306 -0.000002508 -0.000002245 0.000001824 0.000000181 0.000005752 0.000001539 -0.000003721 0.000003261 0.000000761 -0.000001227 0.000004793 -0.000001650 0.000000317 -0.000001428 0.000002084 -0.000003930 -0.000002974 0.000000032 0.000008819 -0.000001358 -0.000000351 0.000000538 -0.000000165 0.000002206 -0.000002074 -0.000001710 -0.000002076 -0.000000694 0.000002349 0.000003859 0.000001526 0.000003574 0.000003433 0.000000987 -0.000002410 -0.000002574 -0.000005066 -0.000004764 -0.000003549 0.000003104 -0.000008501 -0.000006881 0.000002040 -0.000002543 0.000001501 -0.000000116 -0.000005925 0.000003567 0.000005147 -0.000006966 -0.000003931 0.000002108 -0.000002302 -0.000003058 0.000001542 0.000003715 -0.000000324 -0.000002284 -0.000000623 0.000002776 -0.000002248 0.000007720 0.000007214 0.000005237 0.000000584 0.000004859 -0.000002410 0.000000517 0.000000487 242.16539999999986 AuxInfo=1/0/N:16,17,18,19,14,15,7,8,11,9,10,5,6,12,13,4,1,2,3/E:(1,2)/CRV:5.3,6.3,10.3,11.3,14.3,15.3/rA:42OOONCCCCC3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s8s9;s4;s2s9;s3s10;s12;s13s14;s11;s11;s2;s3;s5;s6;s7;s7;s8;s8;s4;s11;s1;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000173648 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:16,17,18,19,14,15,7,8,11,9,10,5,6,12,13,4,1,2,3/E:(1,2)/CRV:5.3,6.3,10.3,11.3,14.3,15.3/rA:42OOONCCCCC3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s8s9;s4;s2s9;s3s10;s12;s13s14;s11;s11;s2;s3;s5;s6;s7;s7;s8;s8;s4;s11;s1;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27908.inp" -scrdir="/scratch/" chk=000173648-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 000173648 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 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000072 0.000018 0.124778 0.026627 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.237048e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1503.5597269025 236 548 236 72 72 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:16,17,18,19,14,15,7,8,11,9,10,5,6,12,13,4,1,2,3/E:(1,2)/CRV:5.3,6.3,10.3,11.3,14.3,15.3/rA:42OOONCCCCC3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s8s9;s4;s2s9;s3s10;s12;s13s14;s11;s11;s2;s3;s5;s6;s7;s7;s8;s8;s4;s11;s1;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.554277 0.000000 5.145856 5.641869 0.000000 2.845969 5.251247 6.561992 0.000000 2.503212 4.347777 5.150436 1.482475 0.000000 1.478544 5.130965 4.356130 2.460304 1.546706 0.000000 3.823970 2.870550 5.026360 2.506989 1.542189 2.494214 0.000000 2.413955 5.025052 2.868298 3.813987 2.529033 1.531310 3.018332 0.000000 4.297160 2.454728 3.748198 3.852916 2.544325 2.871965 1.523908 2.570880 0.000000 3.784834 3.748705 2.453119 4.329541 2.892682 2.536090 2.573953 1.522410 1.423759 0.000000 4.294131 5.268820 7.667194 1.490985 2.554408 3.860018 3.042950 5.074926 4.520722 5.311471 0.000000 5.717908 1.425397 4.216929 5.039752 3.844303 4.286304 2.546136 3.859813 1.421224 2.448146 5.434966 0.000000 4.955087 4.218591 1.423898 5.748796 4.301694 3.845461 3.863311 2.544258 2.449789 1.420846 6.694202 2.794138 0.000000 6.550245 2.442490 3.730545 6.301779 4.995453 5.173371 3.857090 4.371728 2.473948 2.849782 6.793469 1.409857 2.434933 0.000000 6.228574 3.731413 2.442049 6.601222 5.180754 4.995000 4.374712 3.854770 2.851281 2.472824 7.339593 2.434771 1.409947 1.410350 0.000000 4.912027 5.521121 7.917985 2.556896 3.126217 4.568728 3.656612 5.502436 4.914403 5.665280 1.553812 5.714550 6.950992 6.990879 7.536802 0.000000 5.013960 6.630691 8.986194 2.455045 3.850402 4.885952 4.433170 6.268687 5.939844 6.674482 1.542463 6.866511 8.082739 8.240794 8.780230 2.551939 0.000000 7.174743 1.473147 6.411346 5.765661 5.077728 5.724571 3.537152 5.789135 3.327460 4.582856 5.759978 2.432953 5.037298 3.242311 4.507564 6.309382 6.923429 0.000000 5.604911 6.420037 1.473382 7.136904 5.715175 5.051737 5.791597 3.529035 4.584582 3.324974 8.185979 5.042500 2.434488 4.516405 3.251003 8.181957 9.538833 7.402202 0.000000 2.807721 4.582420 5.072822 2.173682 1.118828 2.162798 2.172283 2.652274 2.817854 3.002419 2.939180 4.026360 4.285631 5.058479 5.166536 2.926599 4.307506 5.569980 5.353548 0.000000 2.127911 5.137039 4.683853 2.740561 2.159475 1.111565 2.638771 2.189674 3.065388 2.898740 4.102946 4.370719 4.134630 5.277447 5.178942 5.106164 4.968987 5.443800 5.627784 3.066500 0.000000 4.682616 2.512977 5.798614 2.850889 2.203040 3.476150 1.104435 3.967601 2.148009 3.385195 2.824040 2.682229 4.544158 4.060070 4.825181 3.157559 4.281476 3.320170 6.436749 2.511083 3.696971 0.000000 4.100691 3.130478 5.544076 2.649479 2.157812 2.788911 1.111050 3.547944 2.176520 3.180337 3.175901 2.994212 4.413561 4.293882 4.871611 4.169431 4.316745 3.308531 6.498505 3.077096 2.473866 1.771669 0.000000 2.727293 5.788777 2.585053 4.631254 3.489874 2.179619 3.933711 1.103610 3.374996 2.163932 5.984591 4.543354 2.729682 4.844794 4.099487 6.524050 7.065374 6.407501 3.401568 3.714689 2.486790 4.948427 4.266246 0.000000 2.517048 5.578676 3.066897 4.104642 2.853284 2.142321 3.604969 1.109347 3.207351 2.174267 5.294826 4.431741 2.959905 4.868858 4.269132 5.441489 6.504889 6.529361 3.234061 2.540143 3.073338 4.382749 4.331238 1.767318 0.000000 2.461723 6.186722 6.853608 1.032751 2.060636 2.652180 3.393189 4.012415 4.592821 4.822388 2.077323 5.864363 6.215815 7.052985 7.203739 2.830127 2.622332 6.765255 7.301957 2.446191 3.092371 3.775120 3.608211 4.748340 4.113558 0.000000 4.888775 4.500111 7.649881 2.103734 2.810386 4.148394 2.694987 5.263085 4.185361 5.211375 1.107146 4.883017 6.539643 6.285160 7.004169 2.172081 2.156921 4.836791 8.290086 3.339033 4.210372 2.279296 2.641328 6.171269 5.638560 2.964115 0.000000 0.989796 6.979740 5.963293 2.758533 2.888755 2.020701 4.168808 3.232809 4.859099 4.512316 4.188581 6.264411 5.729360 7.188892 6.959400 5.029898 4.626739 7.445127 6.526474 3.412189 2.236551 5.007766 4.219053 3.448042 3.484043 2.282776 4.810887 0.000000 7.624336 2.651690 4.627609 7.200981 5.956458 6.231016 4.712940 5.466367 3.455001 3.944243 7.552017 2.166930 3.437918 1.094873 2.189613 7.697390 8.990159 3.267440 5.332523 6.007109 6.293019 4.744808 5.080712 5.922884 5.940661 8.000159 6.945788 8.242722 0.000000 7.119843 4.628401 2.651729 7.671652 6.238460 5.959956 5.469349 4.710809 3.945751 3.453927 8.428556 3.437924 2.166716 2.189856 1.094892 8.587512 9.871595 5.321586 3.278729 6.179388 6.135325 5.902924 5.942766 4.793866 5.044801 8.241652 8.095706 7.875620 2.550065 0.000000 5.999663 5.857189 8.851927 3.502745 4.130632 5.610717 4.413145 6.531848 5.671918 6.562987 2.203570 6.283981 7.808086 7.575032 8.261514 1.106120 2.809142 6.574626 9.114536 3.962081 6.072210 3.712180 4.838537 7.566085 6.492533 3.824223 2.507975 6.067216 8.169481 9.304633 0.000000 4.768463 6.462876 8.196925 2.855806 3.503037 4.754713 4.384645 5.694371 5.568234 6.098672 2.202638 6.499576 7.380665 7.712383 8.104701 1.107309 2.807267 7.309430 8.330794 3.139963 5.412217 4.060288 4.940284 6.671935 5.467522 2.715051 3.098996 4.877317 8.483099 9.130897 1.790497 0.000000 4.856342 4.805744 7.158156 2.834208 2.837623 4.324633 3.186785 4.983589 4.214040 4.964586 2.214291 4.927253 6.154858 6.126270 6.665429 1.105365 3.522910 5.786415 7.350081 2.380198 4.972278 2.599793 3.938311 6.061693 4.860273 3.223629 2.542158 5.176647 6.815426 7.687421 1.785410 1.790582 0.000000 5.042908 6.774337 9.063376 2.672936 4.084015 4.884319 4.559157 6.348550 6.056275 6.775231 2.187145 6.990892 8.181302 8.360324 8.888392 3.513571 1.103825 6.857955 9.759512 4.773224 4.725572 4.573384 4.181675 7.027355 6.742082 2.916746 2.493041 4.499212 9.115344 9.975402 3.813018 3.827284 4.372461 0.000000 6.080699 6.955510 9.845489 3.428556 4.717297 5.881339 5.102738 7.206161 6.612128 7.478539 2.195793 7.385900 8.861006 8.781926 9.446034 2.789413 1.104856 7.207145 10.375922 5.084875 5.965837 4.738793 4.990603 8.052093 7.422084 3.660202 2.512651 5.726872 9.440902 10.538749 2.592079 3.133316 3.812578 1.796091 0.000000 4.848329 7.450287 9.236307 2.744288 4.160516 5.042803 5.053069 6.432715 6.498315 7.049640 2.194986 7.545763 8.461933 8.876121 9.284268 2.825636 1.108305 7.851183 9.679347 4.471788 5.252015 5.000347 5.052382 7.189023 6.530978 2.469944 3.089009 4.418356 9.689588 10.360685 3.193422 2.627747 3.839802 1.791601 1.786322 0.000000 6.557478 2.140351 6.370844 5.141416 4.598176 5.139440 3.124577 5.412595 3.191616 4.408465 5.242694 2.745261 5.062213 3.732112 4.799757 6.039466 6.289262 1.108305 7.469583 5.283131 4.696749 3.124976 2.582110 5.972668 6.257837 6.144158 4.327054 6.713625 4.002292 5.688456 6.379505 7.009890 5.664801 6.085018 6.652693 7.220959 0.000000 7.773601 2.136998 6.324787 6.661098 5.857747 6.299055 4.337684 6.165733 3.805214 4.854684 6.784795 2.723720 5.020630 3.051707 4.274478 7.344395 7.954896 1.107885 7.380897 6.339800 5.963469 4.272867 4.102769 6.645970 6.947377 7.635593 5.893655 8.081631 2.844917 4.916329 7.650790 8.315785 6.771068 7.838354 8.280264 8.863365 1.805149 0.000000 7.941484 2.066843 7.447123 6.211977 5.701983 6.532284 4.191285 6.715373 4.219841 5.550944 5.944754 3.335703 6.051843 4.143746 5.479837 6.416976 7.013456 1.101069 8.369686 6.157381 6.274447 3.724765 3.953604 7.400479 7.399833 7.233570 4.930949 8.162357 4.007605 6.263886 6.495983 7.479173 5.957096 6.985050 7.128689 8.006357 1.807469 1.807219 0.000000 4.952030 6.381052 2.141046 6.489074 5.113719 4.548023 5.414419 3.114106 4.409582 3.188321 7.515714 5.068045 2.746941 4.809435 3.741097 7.399982 8.848523 7.472379 1.108058 4.604567 5.301142 6.017164 6.223696 3.204105 2.511270 6.559916 7.733760 5.919045 5.700595 4.013524 8.351793 7.451528 6.585860 9.152465 9.681978 8.907632 7.501179 7.612866 8.386663 0.000000 6.500948 6.341375 2.136989 7.742734 6.281829 5.827605 6.173799 4.331891 4.861946 3.806110 8.656855 5.032879 2.728320 4.290917 3.066542 8.534840 10.081709 7.388848 1.107982 5.846755 6.407429 6.675585 6.934880 4.353316 4.039691 7.985453 8.681810 7.432956 4.935748 2.862740 9.389969 8.747940 7.613205 10.357915 10.845558 10.281963 7.617996 7.298478 8.305267 1.805808 0.000000 6.047805 7.453209 2.066137 7.895660 6.527864 5.682443 6.714303 4.180541 5.549895 4.215213 9.034090 6.054642 3.335478 5.486954 4.150915 9.075032 10.323693 8.365666 1.100928 6.201606 6.211941 7.427998 7.357717 3.801397 3.869003 7.973026 9.193285 6.941578 6.273679 4.018590 10.044511 9.150433 8.291299 10.503394 11.208941 10.398630 8.378739 8.293272 9.363056 1.806246 1.807588 0.000000 C15H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:16,17,18,19,14,15,7,8,11,9,10,5,6,12,13,4,1,2,3/E:(1,2)/CRV:5.3,6.3,10.3,11.3,14.3,15.3/rA:42OOONCCCCC3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s8s9;s4;s2s9;s3s10;s12;s13s14;s11;s11;s2;s3;s5;s6;s7;s7;s8;s8;s4;s11;s1;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4800926 0.2463747 0.1783280 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= 12880 NPrTT= 64729 LenC2= 11531 LenP2D= 36622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.97D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -864.313735169742 -864.419066178973 -0.105331009231 -864.636161284922 -0.217095105949 -864.644596902779 -0.008435617857 -864.650559222627 -0.005962319847 -864.651043422088 -0.000484199461 -864.651070747320 -0.000027325232 -864.651075694303 -0.000004946983 -864.650994479119 0.000081215184 -864.650994928060 -0.000000448942 -864.650994882107 0.000000045953 -864.650994985685 -0.000000103578 -864.650994988416 -0.000000002730 -864.650994988494 -0.000000000079 -864.650994988582 -0.000000000088 -864.650994988570 0.000000000013 -864.650994989 16 8.603535085567e+02 -5.023851007068e+03 1.795286776620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 939524096 MDV= 548272586 LenX= 548272586 LenY= 548216449 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730731. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 2.87D+02 7.63D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 8.05D+01 1.68D+00. 126 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 2.45D-01 3.19D-02. 126 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 6.98D-05 6.77D-04. 66 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 5.15D-09 5.40D-06. 3 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 4.24D-13 5.74D-08. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 5.13D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 575 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.288 -6.886 197.379 8.622 0.784 121.943 338.268 -13.328 349.139 14.467 10.425 205.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3693.700S 2017-09-23T14:00:52.000+02:00 -18.77132 -18.76943 -18.75776 -13.97578 -9.95041 -9.94981 -9.94534 -9.94261 -9.94040 -9.92537 -9.92246 -9.91439 -9.91397 -9.90417 -9.90383 -9.89737 -9.89354 -9.88125 -9.87945 -0.94599 -0.94413 -0.92514 -0.82185 -0.78090 -0.73214 -0.69553 -0.68735 -0.65881 -0.64837 -0.63304 -0.61352 -0.59886 -0.56902 -0.55226 -0.52191 -0.51590 -0.49388 -0.46946 -0.45959 -0.44339 -0.44057 -0.42575 -0.41216 -0.40279 -0.39804 -0.39162 -0.38889 -0.38756 -0.37863 -0.37092 -0.36927 -0.35962 -0.35576 -0.34963 -0.34118 -0.33757 -0.33286 -0.31788 -0.31216 -0.30509 -0.30189 -0.29444 -0.28783 -0.28130 -0.27335 -0.26988 -0.22114 -0.21660 -0.21425 -0.21359 -0.19903 -0.16915 -0.03435 -0.03171 0.03766 0.04718 0.05153 0.07893 0.08519 0.09218 0.09727 0.10342 0.10842 0.11239 0.11596 0.11934 0.12766 0.13857 0.14220 0.14749 0.15008 0.15219 0.15777 0.15970 0.16137 0.16493 0.16525 0.17171 0.17475 0.18217 0.18388 0.18655 0.19689 0.20517 0.20708 0.20959 0.21456 0.21696 0.22369 0.22706 0.23579 0.24224 0.25342 0.26052 0.26602 0.26722 0.27484 0.28303 0.28920 0.29929 0.30133 0.30489 0.31366 0.31608 0.32312 0.33613 0.34278 0.34725 0.35763 0.36652 0.37327 0.37726 0.38395 0.38923 0.39454 0.40070 0.41347 0.41739 0.42210 0.42837 0.43327 0.43548 0.43688 0.44231 0.45828 0.47335 0.48225 0.49048 0.50434 0.52455 0.54188 0.54410 0.55210 0.55891 0.59428 0.60229 0.62031 0.62689 0.64041 0.65129 0.67777 0.69348 0.72007 0.74333 0.76978 0.79342 0.79820 0.82247 0.83684 0.84099 0.86737 0.87461 0.88361 0.89618 0.91319 0.91695 0.92496 0.93022 0.93634 0.94531 0.96933 0.98290 0.99937 1.00361 1.00596 1.01652 1.03332 1.05218 1.06743 1.06919 1.07798 1.08734 1.09407 1.10008 1.12081 1.13075 1.14216 1.15739 1.16535 1.17486 1.18863 1.19786 1.20219 1.21233 1.22237 1.24388 1.26304 1.29415 1.31662 1.33492 1.42322 1.48168 1.51717 1.62869 1.70785 1.76443 1.77741 22.32569 22.50811 22.52034 22.52890 22.54623 22.59165 22.60208 22.63273 22.63933 22.65280 22.67398 22.68539 22.72359 22.73877 22.82041 31.56243 41.54178 41.55295 41.57765 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 H H -0.456387 -0.296113 -0.295564 -0.350590 -0.039139 -0.176324 -0.574378 -0.555418 0.181907 0.146628 -0.063713 0.142771 0.160372 -0.366120 -0.371019 -0.687245 -0.713628 -0.516277 -0.515316 0.220643 0.229862 0.261004 0.225284 0.266771 0.228791 0.235966 0.220520 0.343617 0.245350 0.246081 0.213372 0.203492 0.228955 0.234868 0.209333 0.197078 0.214895 0.219511 0.232542 0.215871 0.217766 0.233980 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 O O O N C C C C C C C C C C C C C C C -0.112770 -0.296113 -0.295564 -0.114624 0.181503 0.053538 -0.088089 -0.059856 0.181907 0.146628 0.156807 0.142771 0.160372 -0.120770 -0.124938 -0.041426 -0.072349 0.150672 0.152301 0.00000 -3.57806271e-01 4.16884448e-01 -1.48261090e-02 2.19287796e+02 -6.88590639e+00 1.97378690e+02 8.62183065e+00 7.83514754e-01 1.21942577e+02 -22.0126 -7.7282 -6.0760 -2.9363 -0.0002 0.0005 0.0008 20.4481 34.4908 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.4651 19.5926 34.4242 43.4859 71.3238 79.6310 86.7726 104.8126 141.7015 149.6122 158.3477 191.5947 193.7447 201.6020 216.3596 239.4454 242.2755 269.2476 282.6732 316.8106 326.9943 350.7298 365.8659 386.6957 406.4172 443.1530 467.2697 477.2361 485.5162 526.3433 545.3696 567.2980 595.0355 626.3508 677.1820 688.5319 742.3394 752.7540 819.0901 829.4288 840.6796 893.9051 896.4049 909.0655 919.6634 937.4586 941.2299 944.4802 980.4505 1009.2532 1023.4754 1027.1065 1043.1940 1106.4631 1109.0219 1109.8897 1120.3454 1133.1569 1134.2091 1143.7828 1150.5508 1154.1800 1176.8241 1179.7206 1184.9437 1196.1874 1206.9948 1239.2647 1252.1194 1286.7415 1292.4638 1298.5112 1316.0456 1321.0160 1342.6738 1363.5325 1369.3918 1378.7477 1390.5751 1396.6431 1422.5882 1424.7157 1435.1827 1446.8126 1457.6932 1458.3155 1458.8320 1460.6021 1461.6486 1464.8143 1468.1947 1472.0780 1475.8698 1480.3227 1485.5959 1588.5464 1592.2524 2873.9776 2951.6299 2952.8576 2957.3964 2967.4237 2968.5263 2973.1047 2981.8372 2997.1008 3036.9539 3038.1789 3045.8272 3061.0160 3061.4776 3070.9761 3071.9256 3092.6121 3111.2729 3113.0634 3142.5519 3165.0444 3392.9608 3573.8310 2.7974 2.6527 3.6566 2.8661 4.2750 3.5816 3.0255 3.1647 1.1852 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