Gaussian 09 GINC-KIMIK2068 CBGUSER 000222985 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.2075999999998 0 1 AuxInfo=1/0/N:24,23,21,22,17,19,8,16,12,13,10,11,6,7,9,20,18,14,15,5,4,3,1,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOOONC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s6;s8;s7;s9;s1s12;s2s13s14;s11;s11;s3s16;s17;s4s18s19;s1;s2;s3;s4;s8;s8;s10;s5;s12;s13;s16;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31779.inp" -scrdir="/scratch/" chk=000222985.chk nprocshared=4 mem=3GB #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 000222985 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 16 16 17 17 18 19 19 21 21 21 22 22 22 23 23 23 24 24 24 14 21 15 22 18 23 20 24 9 10 28 7 8 10 9 12 11 25 26 13 27 16 17 14 29 15 30 15 18 31 19 32 20 20 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3809 1.4476 1.3738 1.449 1.3768 1.4493 1.3894 1.4469 1.4009 1.4109 0.999 1.4413 1.4867 1.3898 1.4311 1.4151 1.5082 1.1141 1.1124 1.4166 1.0743 1.4032 1.3993 1.3768 1.085 1.3791 1.0813 1.4543 1.4004 1.0887 1.3995 1.0905 1.421 1.3952 1.0868 1.0978 1.0935 1.0935 1.0982 1.0934 1.0934 1.095 1.0953 1.0952 1.0938 1.0938 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 15 18 20 9 9 10 7 7 8 6 6 9 6 6 6 11 11 25 5 5 7 5 5 6 8 8 16 7 7 14 9 9 15 1 1 12 2 2 13 11 11 18 11 11 19 3 3 16 17 17 20 4 4 18 1 1 1 34 34 35 2 2 2 37 37 38 3 3 3 40 40 41 4 4 4 43 43 44 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 23 24 10 28 28 8 10 10 9 12 12 11 25 26 25 26 26 7 13 13 6 27 27 16 17 17 14 29 29 15 30 30 12 15 15 13 14 14 18 31 31 19 32 32 16 20 20 20 33 33 18 19 19 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.7713 117.1993 118.0886 117.1273 108.3855 126.0381 125.5731 126.1742 107.5152 126.3106 107.0805 133.2609 119.6584 112.7792 110.0376 109.5888 108.644 110.5945 104.8968 107.8039 129.567 122.6291 109.2143 121.7035 129.081 119.4929 120.8013 119.6915 118.135 119.3003 122.5647 116.521 120.5677 122.9113 126.7838 111.7104 121.5055 126.4506 111.9985 121.5508 120.1087 121.3745 118.5167 120.6681 119.7789 119.5494 112.5154 127.6416 119.8429 120.0344 119.0972 120.8683 115.3671 124.9782 119.6544 101.4998 110.4833 110.4748 110.988 111.0058 111.9338 101.4602 110.4094 110.4141 111.0195 111.0063 112.057 110.0331 110.0224 101.9134 110.9232 111.8133 111.791 110.4683 110.3828 101.7043 111.8626 111.0112 110.9789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 14 14 14 22 22 15 15 15 23 23 18 18 18 24 24 20 20 20 10 10 28 28 9 9 28 28 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 12 12 6 6 9 9 6 6 25 25 26 26 5 5 7 7 8 8 17 17 8 8 16 16 7 7 29 29 9 9 30 30 1 1 12 12 11 11 31 31 11 11 32 32 3 3 16 16 17 17 33 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 21 21 21 15 15 22 22 22 18 18 23 23 23 20 20 24 24 24 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 12 15 34 35 36 13 14 37 38 39 16 20 40 41 42 18 19 43 44 45 7 13 7 13 6 27 6 27 9 12 9 12 11 25 26 11 25 26 5 27 5 27 5 13 5 13 14 29 14 29 16 17 16 17 16 17 15 30 15 30 18 31 18 31 19 32 19 32 1 15 1 15 2 14 2 14 2 13 2 13 3 20 3 20 20 33 20 33 4 19 4 19 4 18 4 18 1.2451 -178.9394 179.5927 61.8061 -62.604 -0.3433 179.7295 -179.8458 62.384 -62.0887 -179.5872 0.5471 61.2432 -61.2664 -179.9964 -177.5746 2.6395 61.0489 -63.1946 178.9641 0.1158 -179.881 179.4809 -0.5159 -0.2319 179.4056 -179.6008 0.0368 179.8328 -0.3387 -0.1777 179.6509 97.4066 -24.0751 -138.9251 -82.581 155.9372 41.0873 0.2521 -179.3507 -179.7584 0.6389 0.0371 -179.9658 -179.8192 0.1779 -179.9506 -0.0083 -0.1393 179.8031 136.2083 -45.172 -101.5233 77.0964 13.0981 -168.2822 179.9111 -0.1038 -0.0853 179.8998 178.6711 -1.4502 0.0359 179.9146 -178.6928 2.0007 -0.0759 -179.3824 179.8201 0.0211 -0.1202 -179.9193 -179.9584 -0.0375 0.0569 179.9778 0.1756 -179.7557 -179.9976 0.071 -179.8893 -0.0119 0.2286 -179.8941 0.0916 -179.8465 179.3996 -0.5385 0.086 179.8841 -179.7709 0.0272 179.7108 -0.0665 -0.3522 179.8705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 14116 LenP2D= 43689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.56D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00267 0.00823 0.01000 0.01071 0.01089 0.01271 0.01371 0.01471 0.01659 0.01738 0.01744 0.01782 0.01825 0.01873 0.01934 0.01948 0.01950 0.01966 0.02004 0.02014 0.02030 0.02079 0.02108 0.02118 0.02127 0.02161 0.02203 0.02297 0.02604 0.02796 0.03227 0.04842 0.06605 0.09885 0.09900 0.09955 0.10101 0.10216 0.10586 0.10588 0.10606 0.10753 0.13533 0.15262 0.15749 0.15854 0.15923 0.15989 0.15997 0.16000 0.16000 0.16000 0.16001 0.16003 0.16019 0.16027 0.16066 0.16123 0.16177 0.16189 0.16351 0.16749 0.21377 0.22633 0.22837 0.23317 0.23794 0.23941 0.24039 0.24405 0.24677 0.24758 0.24828 0.24998 0.25028 0.25048 0.26316 0.26857 0.27090 0.30871 0.31922 0.32224 0.32529 0.33861 0.33912 0.33964 0.34016 0.34159 0.34238 0.34331 0.34374 0.34401 0.34412 0.34417 0.34422 0.34484 0.34986 0.35126 0.35311 0.35625 0.35952 0.36623 0.36701 0.36934 0.37480 0.38337 0.38474 0.39226 0.39317 0.40768 0.41187 0.42505 0.42552 0.43442 0.43631 0.44870 0.45276 0.45975 0.46279 0.47185 0.47790 0.47938 0.48708 0.49045 0.49740 0.51457 0.61325 0.67827 RFO step: Lambda=-1.28031854D-08. 1 2 0.00041826 0.00000006 0.00000004 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 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.65539 2.76420 2.65257 2.76018 2.66144 2.79111 2.66390 2.76682 2.64797 2.65656 1.92132 2.74756 2.85675 2.63764 2.70279 2.68861 2.89498 2.09588 2.09599 2.67474 2.05761 2.67495 2.67201 2.65429 2.06555 2.66229 2.06715 2.73350 2.66693 2.07148 2.66827 2.07049 2.69959 2.67437 2.06818 2.07881 2.09420 2.09386 2.07873 2.09527 2.09512 2.09332 2.08265 2.08050 2.09311 2.09234 2.07903 2.03284 2.04109 2.05370 2.04684 1.90165 2.19274 2.18879 2.21360 1.85943 2.20937 1.87855 2.32554 2.07909 2.00594 1.91542 1.89472 1.88857 1.90622 1.84636 1.87322 2.27315 2.13681 1.91192 2.11351 2.25774 2.10114 2.12063 2.06115 2.08284 2.09012 2.11009 2.05495 2.11611 2.11213 2.17518 2.00278 2.10522 2.16957 2.00620 2.10741 2.12924 2.11046 2.04347 2.10996 2.08384 2.08914 2.03492 2.16355 2.08173 2.10642 2.07954 2.09703 2.03828 2.16694 2.07766 1.83433 1.94470 1.94581 1.91557 1.91664 1.90575 1.83398 1.94609 1.94528 1.91362 1.91415 1.90936 1.92630 1.93884 1.83002 1.91910 1.91577 1.93219 1.94581 1.94109 1.83437 1.91216 1.91401 1.91497 -0.00351 3.13318 -3.13446 1.07509 -1.05896 -0.00943 3.13502 -3.13472 1.07664 -1.06269 -2.28099 0.94446 1.02108 -1.11229 3.08305 3.07223 -0.04260 1.11346 -1.02629 -3.09735 -0.00018 3.13702 -3.14120 -0.00400 -0.00153 -3.13697 3.13949 0.00405 3.09872 -0.04702 -0.00264 3.13481 0.98609 -1.14678 3.12612 -2.20354 1.94677 -0.06351 0.00256 3.13734 -3.09893 0.03585 0.00174 -3.13588 -3.13640 0.00917 3.13921 -0.02007 -0.00691 3.11700 -2.38750 0.77919 -0.24019 2.92649 1.76184 -1.35466 -3.14052 0.00139 -0.00389 3.13801 -3.12565 0.02262 -0.00831 3.13996 3.12533 -0.04024 0.00827 3.12589 3.13625 -0.00016 0.01256 -3.12386 3.14118 -0.00343 -0.00072 3.13786 0.00746 -3.13139 -3.13883 0.00551 -3.06787 -0.00601 0.06729 3.12915 0.00618 3.12627 -3.11136 0.00873 -0.04034 3.07592 -3.09596 0.02030 3.09372 -0.02054 -0.02615 -3.14041 -0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 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 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00008 -0.00003 -0.00033 -0.00044 0.00013 0.00005 0.00013 0.00005 0.00009 0.00014 0.00010 0.00009 0.00014 0.00010 -0.00013 -0.00001 -0.00013 -0.00001 -0.00009 -0.00006 -0.00001 0.00001 0.00007 0.00005 -0.00002 -0.00004 -0.00018 -0.00026 -0.00021 -0.00029 -0.00020 -0.00028 0.00004 0.00000 0.00001 -0.00003 -0.00003 -0.00002 0.00004 0.00005 0.00004 0.00006 -0.00004 -0.00002 -0.00001 0.00002 0.00001 0.00004 -0.00005 -0.00002 -0.00001 0.00002 0.00006 0.00003 0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00001 -0.00008 -0.00001 -0.00010 0.00004 -0.00004 0.00009 0.00000 -0.00009 0.00000 0.00001 0.00010 -0.00001 0.00003 -0.00001 0.00005 -0.00006 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00003 -0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00008 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00003 -0.00005 -0.00007 -0.00005 0.00026 0.00025 -0.00023 -0.00024 -0.00022 0.00028 0.00029 0.00024 0.00026 0.00025 -0.00008 0.00001 0.00007 0.00008 0.00007 -0.00005 -0.00003 0.00041 0.00042 0.00011 0.00000 -0.00035 -0.00046 0.00009 0.00005 0.00008 0.00004 0.00013 0.00017 0.00014 0.00015 0.00018 0.00015 -0.00012 0.00001 -0.00013 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00004 0.00003 -0.00001 -0.00002 -0.00021 -0.00040 -0.00024 -0.00043 -0.00024 -0.00043 -0.00001 -0.00003 0.00001 -0.00001 -0.00015 -0.00014 0.00004 0.00004 0.00015 0.00019 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00009 -0.00003 -0.00012 0.00005 -0.00004 0.00006 -0.00003 -0.00006 0.00003 0.00003 0.00012 2.65538 2.76422 2.65257 2.76023 2.66138 2.79107 2.66391 2.76684 2.64797 2.65655 1.92132 2.74757 2.85674 2.63765 2.70279 2.68861 2.89498 2.09588 2.09598 2.67474 2.05762 2.67494 2.67201 2.65428 2.06556 2.66228 2.06715 2.73351 2.66692 2.07149 2.66826 2.07050 2.69960 2.67437 2.06818 2.07880 2.09420 2.09386 2.07872 2.09527 2.09512 2.09333 2.08266 2.08050 2.09311 2.09234 2.07903 2.03276 2.04106 2.05368 2.04680 1.90166 2.19275 2.18877 2.21360 1.85942 2.20940 1.87856 2.32553 2.07909 2.00593 1.91541 1.89476 1.88855 1.90621 1.84638 1.87321 2.27315 2.13681 1.91193 2.11348 2.25775 2.10115 2.12061 2.06116 2.08284 2.09013 2.11008 2.05496 2.11610 2.11212 2.17516 2.00279 2.10523 2.16958 2.00621 2.10740 2.12924 2.11046 2.04347 2.10995 2.08385 2.08914 2.03500 2.16347 2.08172 2.10640 2.07955 2.09703 2.03826 2.16694 2.07768 1.83431 1.94468 1.94580 1.91560 1.91666 1.90575 1.83396 1.94607 1.94526 1.91365 1.91417 1.90937 1.92632 1.93884 1.83004 1.91907 1.91577 1.93219 1.94581 1.94108 1.83437 1.91216 1.91401 1.91499 -0.00354 3.13314 -3.13452 1.07502 -1.05901 -0.00917 3.13527 -3.13495 1.07640 -1.06292 -2.28071 0.94475 1.02132 -1.11203 3.08330 3.07215 -0.04259 1.11353 -1.02621 -3.09728 -0.00023 3.13698 -3.14079 -0.00358 -0.00142 -3.13697 3.13914 0.00359 3.09881 -0.04697 -0.00256 3.13485 0.98623 -1.14662 3.12626 -2.20339 1.94695 -0.06336 0.00244 3.13734 -3.09905 0.03585 0.00172 -3.13591 -3.13638 0.00917 3.13925 -0.02004 -0.00692 3.11698 -2.38771 0.77879 -0.24043 2.92606 1.76161 -1.35509 -3.14052 0.00136 -0.00388 3.13800 -3.12580 0.02247 -0.00827 3.14000 3.12549 -0.04006 0.00824 3.12588 3.13626 -0.00016 0.01257 -3.12385 3.14116 -0.00344 -0.00073 3.13786 0.00747 -3.13138 -3.13881 0.00552 -3.06786 -0.00601 0.06729 3.12914 0.00618 3.12618 -3.11139 0.00861 -0.04029 3.07589 -3.09590 0.02028 3.09366 -0.02051 -0.02612 -3.14029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.001735 0.000418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.000779e-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 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 16 16 17 17 18 19 19 21 21 21 22 22 22 23 23 23 24 24 24 14 21 15 22 18 23 20 24 9 10 28 7 8 10 9 12 11 25 26 13 27 16 17 14 29 15 30 15 18 31 19 32 20 20 33 34 35 36 37 38 39 40 41 42 43 44 45 1.4052 1.4628 1.4037 1.4606 1.4084 1.477 1.4097 1.4641 1.4012 1.4058 1.0167 1.4539 1.5117 1.3958 1.4303 1.4227 1.532 1.1091 1.1091 1.4154 1.0888 1.4155 1.414 1.4046 1.093 1.4088 1.0939 1.4465 1.4113 1.0962 1.412 1.0957 1.4286 1.4152 1.0944 1.1001 1.1082 1.108 1.1 1.1088 1.1087 1.1077 1.1021 1.101 1.1076 1.1072 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 14 15 18 20 9 9 10 7 7 8 6 6 9 6 6 6 11 11 25 5 5 7 5 5 6 8 8 16 7 7 14 9 9 15 1 1 12 2 2 13 11 11 18 11 11 19 3 3 16 17 17 20 4 4 18 1 1 1 34 34 35 2 2 2 37 37 38 3 3 3 40 40 41 4 4 4 43 43 44 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 23 24 10 28 28 8 10 10 9 12 12 11 25 26 25 26 26 7 13 13 6 27 27 16 17 17 14 29 29 15 30 30 12 15 15 13 14 14 18 31 31 19 32 32 16 20 20 20 33 33 18 19 19 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.4734 116.946 117.6683 117.2753 108.9568 125.6349 125.4083 126.8302 106.5376 126.5879 107.6329 133.2435 119.1232 114.9318 109.7456 108.5597 108.207 109.2183 105.7889 107.3275 130.2417 122.4304 109.545 121.0949 129.3589 120.3866 121.503 118.0953 119.3382 119.755 120.899 117.7402 121.244 121.0159 124.6286 114.7508 120.62 124.3071 114.9468 120.7459 121.9964 120.9204 117.0821 120.8916 119.3955 119.6988 116.5922 123.9622 119.2743 120.6888 119.1486 120.1511 116.7847 124.1567 119.0413 105.0995 111.4229 111.4866 109.7539 109.8155 109.1915 105.0795 111.5028 111.4561 109.6424 109.6725 109.3982 110.369 111.0875 104.8524 109.9562 109.7657 110.7062 111.4866 111.2165 105.1018 109.5588 109.6646 109.7197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 14 14 14 22 22 15 15 15 23 23 18 18 18 24 24 20 20 20 10 10 28 28 9 9 28 28 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 12 12 6 6 9 9 6 6 25 25 26 26 5 5 7 7 8 8 17 17 8 8 16 16 7 7 29 29 9 9 30 30 1 1 12 12 11 11 31 31 11 11 32 32 3 3 16 16 17 17 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 14 14 21 21 21 15 15 22 22 22 18 18 23 23 23 20 20 24 24 24 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 8 8 10 10 10 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179.6941 -0.0092 0.7194 -178.9838 179.9764 -0.1963 -0.0414 179.7859 0.4271 -179.4155 -179.8417 0.3157 -175.776 -0.3442 3.8554 179.2873 0.354 179.122 -178.2677 0.5002 -2.3112 176.2373 -177.3852 1.1633 177.2573 -1.1768 -1.4984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:24,23,21,22,17,19,8,16,12,13,10,11,6,7,9,20,18,14,15,5,4,3,1,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOOONC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s6;s8;s7;s9;s1s12;s2s13s14;s11;s11;s3s16;s17;s4s18s19;s1;s2;s3;s4;s8;s8;s10;s5;s12;s13;s16;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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1.446506 0.000000 5.907849 7.755528 2.398889 3.711912 6.002451 3.759648 4.264196 2.558201 5.650779 5.023349 1.415520 4.102518 6.673314 5.384263 6.549523 0.000000 5.871677 7.113212 4.233552 3.772802 4.834350 3.072099 3.610255 2.570988 4.667597 3.984653 1.413965 3.880684 5.718028 5.060212 5.871233 2.426553 0.000000 6.343578 8.376238 1.408373 2.417225 7.093175 4.947585 5.289952 3.869759 6.650249 6.190843 2.472331 4.923242 7.552108 6.046055 7.281679 1.411277 2.829669 0.000000 6.304424 7.775189 3.768730 2.496044 6.121252 4.435494 4.766681 3.870310 5.824061 5.368187 2.458267 4.731438 6.709604 5.750926 6.667242 2.805788 1.411988 2.450814 0.000000 6.525127 8.377355 2.504444 1.409674 7.144309 5.225111 5.500888 4.392064 6.723048 6.338056 2.860243 5.196407 7.563681 6.207708 7.328921 2.450349 2.456886 1.428563 1.415218 0.000000 1.462751 4.089227 5.804383 6.435476 6.404829 5.404301 4.281563 5.677601 5.104898 6.545576 5.310857 2.859540 4.918228 2.438584 3.737750 5.217178 5.646439 5.468532 5.877774 5.788775 0.000000 4.086883 1.460627 10.530673 10.487125 5.328261 6.477103 5.140795 7.792226 4.276305 6.530282 8.185376 4.916121 2.862987 3.740324 2.441700 8.980342 8.128687 9.654833 8.856569 9.589034 5.548693 0.000000 8.315733 10.582073 1.476994 2.931025 9.526972 7.327624 7.706724 6.099294 9.091683 8.555264 4.827363 7.230122 9.961197 8.260050 9.581351 3.589871 5.158152 2.469186 4.458853 3.108576 7.185544 11.925387 0.000000 7.794356 9.521991 4.313388 1.464138 8.833029 7.245750 7.344594 6.651657 8.369229 8.206782 5.147916 6.958686 9.004818 7.678174 8.682108 4.902023 4.288804 3.748794 2.878653 2.454092 7.093171 10.661547 4.298330 0.000000 5.727419 6.971783 4.845854 6.212621 4.304170 2.155990 3.008476 1.109090 4.211989 3.254918 2.153770 3.446333 5.411291 4.803628 5.639326 2.614076 3.449005 4.021186 4.606672 4.848575 5.518358 7.994644 6.056179 7.228916 0.000000 6.847564 7.756586 5.479628 6.257759 4.055960 2.140775 3.520570 1.109150 4.443904 2.698494 2.166961 4.391531 5.821330 5.753791 6.358954 3.146703 2.992783 4.397608 4.280579 4.865825 6.785858 8.615143 6.448181 7.070640 1.769103 0.000000 7.106468 7.052477 7.873967 8.169091 2.177819 2.249757 3.353960 3.010656 3.312014 1.088843 4.195919 4.742098 4.656690 5.745872 5.710902 5.483853 4.419313 6.660945 5.801933 6.800277 7.582410 7.484325 8.927153 8.659195 3.685085 2.681513 0.000000 6.333587 5.384219 9.280834 9.343327 1.016720 3.264578 3.264637 4.685652 2.158074 2.160147 5.696117 4.549331 2.919058 4.945888 4.283703 6.985122 5.701848 8.066029 6.968510 8.058706 7.261843 5.416510 10.499669 9.650829 5.237845 4.855646 2.559324 0.000000 2.773034 4.580745 4.777136 5.543815 4.463105 2.963436 2.182327 3.140121 3.451763 4.239817 2.978903 1.093043 3.975076 2.178172 3.473947 3.258014 3.548678 4.007277 4.241711 4.444465 2.545687 5.882263 6.222304 6.337320 3.102631 4.247562 5.203950 5.442620 0.000000 4.585224 2.772536 9.658652 9.653948 2.891138 4.517197 3.485890 5.988103 2.192289 4.214706 6.652129 3.976049 1.093889 3.479967 2.183932 7.705555 6.611455 8.591389 7.611335 8.544118 5.885356 2.550776 11.017001 9.890048 6.341455 6.613791 5.068571 2.867822 5.068937 0.000000 6.115080 8.037009 2.557616 4.561014 6.338774 4.065745 4.577522 2.780065 5.982900 5.338335 2.190878 4.372049 6.999730 5.644496 6.844926 1.096181 3.432283 2.145210 3.901454 3.426934 5.351349 9.282920 3.763037 5.852563 2.382172 3.335884 5.777254 7.326129 3.480199 8.041613 0.000000 6.029101 6.863081 5.328412 4.664099 4.148251 2.812366 3.388863 2.774993 4.161917 3.390790 2.172691 3.963043 5.238595 5.051107 5.605448 3.422018 1.095658 3.925201 2.174195 3.445195 6.063534 7.722005 6.234832 4.932301 3.817069 3.050807 3.776879 4.917157 3.932241 6.018006 4.345502 0.000000 6.761700 8.034438 4.674876 2.765318 6.484635 5.093687 5.345759 4.737174 6.222807 5.855315 3.440861 5.353535 7.014174 6.223807 7.005045 3.900068 2.167229 3.447688 1.094433 2.180953 6.446065 9.027613 5.198707 2.550631 5.568492 5.077998 6.255753 7.242342 5.002088 7.830441 4.995822 2.487911 0.000000 2.046486 4.484917 6.397666 6.982757 7.421097 6.501923 5.350945 6.759938 6.085995 7.625284 6.330637 3.934366 5.741274 3.320530 4.448162 6.127263 6.620896 6.226877 6.712836 6.515243 1.100058 5.900399 7.704199 7.586102 6.568268 7.867383 8.670040 8.241917 3.638378 6.631612 6.231792 7.062384 7.221024 0.000000 2.133520 4.620936 5.481593 6.596184 6.383189 5.183590 4.205359 5.299356 5.164322 6.386842 5.075703 2.845742 5.155330 2.762540 4.109607 4.847682 5.682090 5.260767 6.040213 5.845664 1.108202 6.057768 6.907164 7.446282 4.939160 6.396833 7.382579 7.280523 2.344150 6.161160 4.766077 6.181970 6.760262 1.806182 0.000000 2.134166 4.617948 5.036229 5.377673 6.363470 5.170212 4.191998 5.308611 5.147011 6.368713 4.678806 2.836290 5.140884 2.756781 4.101404 4.556381 4.851129 4.622436 4.909135 4.791253 1.108022 6.055258 6.368953 5.989833 5.295638 6.392747 7.364714 7.259361 2.325499 6.145838 4.868700 5.339367 5.438667 1.806718 1.806411 0.000000 4.477648 2.044374 11.187781 11.120422 6.425119 7.494280 6.119395 8.760699 5.342765 7.610199 9.078189 5.736099 3.937126 4.447275 3.321147 9.789222 9.011041 10.386158 9.645476 10.309175 5.896490 1.100015 12.578052 11.261373 8.921425 9.623562 8.576012 6.511423 6.625069 3.643795 10.078035 8.653945 9.790229 6.052182 6.472727 6.475058 0.000000 4.621382 2.133084 10.697442 10.391729 5.114212 6.451944 5.202107 7.824635 4.207225 6.369641 8.171563 5.155866 2.850710 4.115736 2.769673 9.082315 7.942982 9.718284 8.648291 9.507769 6.059483 1.108771 12.043778 10.436362 8.174903 8.578614 7.267629 5.096249 6.157711 2.342493 9.496444 7.417677 8.701129 6.477573 6.646573 6.391303 1.805376 0.000000 4.618443 2.132448 10.903955 11.062470 5.107309 6.437708 5.189626 7.795967 4.199483 6.358819 8.386631 5.144701 2.846100 4.107448 2.763219 9.216414 8.458382 10.025146 9.322731 10.068502 6.057980 1.108692 12.326869 11.327116 7.927207 8.557508 7.256009 5.092918 6.151255 2.344824 9.428724 8.025738 9.569533 6.480840 6.392361 6.638637 1.805645 1.809735 0.000000 8.952405 11.099497 2.132498 3.424080 9.533362 7.309113 7.888874 5.970432 9.256270 8.446152 4.793579 7.600725 10.245704 8.743957 10.007955 3.647612 5.162056 2.759306 4.584514 3.402162 7.911708 12.396537 1.107739 4.712515 5.958249 6.130633 8.686710 10.477655 6.641320 11.278729 3.785745 6.195479 5.333942 8.524051 7.578398 7.109716 13.116885 12.475988 12.736696 0.000000 8.495511 10.727913 2.137157 2.263043 9.840404 7.732707 8.041514 6.611174 9.377266 8.930645 5.208347 7.536135 10.188264 8.487705 9.780077 4.131589 5.248832 2.804650 4.286882 2.920831 7.387080 12.055949 1.102090 3.465330 6.714808 6.977281 9.322664 10.793766 6.570945 11.223706 4.531040 6.283358 4.828832 7.849987 7.269141 6.470972 12.677617 12.106071 12.542017 1.809704 0.000000 8.715766 11.101444 2.056027 3.852342 10.307706 8.084463 8.397769 6.845504 9.808282 9.355972 5.668961 7.816125 10.627350 8.785001 10.158926 4.334388 6.129466 3.340947 5.482751 4.110570 7.479166 12.485898 1.100955 5.185288 6.653963 7.232874 9.757067 11.298381 6.760411 11.702707 4.281120 7.219110 6.236895 7.891885 7.123290 6.751588 13.089807 12.683328 12.876418 1.806666 1.812382 0.000000 8.461381 10.010294 4.865198 2.135078 8.819776 7.297535 7.564084 6.688684 8.523001 8.124875 5.239736 7.380000 9.256534 8.185884 9.094694 5.169161 4.244159 4.145155 2.883373 2.796641 7.871445 11.071925 4.743748 1.107627 7.373955 6.947851 8.453737 9.582298 6.835276 10.092179 6.166162 4.756000 2.344487 8.450450 8.196856 6.778499 11.735487 10.764464 11.699421 4.916092 3.958460 5.718699 0.000000 7.078201 8.682160 4.776770 2.131425 8.349815 6.953704 6.870504 6.580433 7.793969 7.884091 5.138435 6.426823 8.299132 6.997298 7.926553 5.074107 4.166230 4.077835 2.842838 2.756763 6.495114 9.784339 5.043408 1.107216 7.201486 7.104384 8.427656 9.139171 5.914353 9.147409 6.062863 4.675326 2.347755 6.960387 6.985384 5.390154 10.344967 9.527327 10.505513 5.542863 4.300066 5.899338 1.809389 0.000000 8.484232 10.311111 4.734454 2.047788 9.897183 8.288024 8.340215 7.654907 9.382362 9.283742 6.133941 7.856121 9.960523 8.505574 9.549672 5.734996 5.358137 4.463037 3.952197 3.331927 7.683619 11.477419 4.471708 1.100178 8.165491 8.085452 9.747014 10.722363 7.184023 10.852389 6.604893 6.029521 3.644419 8.053371 8.054856 6.586045 12.013685 11.275864 12.186007 4.975188 3.475308 5.212018 1.804819 1.805094 0.000000 0.3715828 0.1218700 0.1068486 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= 273 273 273 273 273 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 14539 LenP2D= 44890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.63D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 272 272 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1090.44358848250 -1090.52476269280 -0.081174210297 -1090.68507940662 -0.160316713824 -1090.19181747473 0.493261931892 -1090.74019541036 -0.548377935625 -1090.78744441003 -0.047248999668 -1090.78815101164 -0.000706601615 -1090.78821215080 -0.000061139157 -1090.78821440404 -0.000002253239 -1090.78817688840 0.000037515638 -1090.78818401852 -0.000007130127 -1090.78818221793 0.000001800594 -1090.78818427542 -0.000002057485 -1090.78818432783 -0.000000052418 -1090.78818432837 -0.000000000540 -1090.78818432855 -0.000000000175 -1090.78818432849 0.000000000056 -1090.78818432853 -0.000000000040 -1090.78818433 18 1.086700388554e+03 -6.481101640344e+03 2.336489411647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40389479e-02 -4.01741706e-01 -1.12980111e+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 42 43 44 45 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004527544 0.006121796 -0.001172520 0.009398523 0.004918575 -0.004057105 -0.004013001 -0.002151852 0.003959117 -0.003099000 0.003917630 -0.008709984 -0.009507157 0.018944866 0.007935137 0.008053427 -0.002594918 0.001848843 0.001227607 -0.013700582 -0.003323796 -0.000592178 0.002895686 0.015156774 -0.000652160 -0.003005361 -0.000606581 0.010478674 0.001896315 -0.004367674 -0.001876325 -0.002501773 0.009672322 -0.011524132 -0.002595732 0.005871746 -0.011773984 -0.013826564 0.003728181 0.016045265 -0.009372824 -0.010455143 -0.008461410 0.019340774 0.008154557 0.007287937 0.003126503 -0.005696278 0.007713989 0.003080652 -0.004813545 0.011381378 -0.002698834 0.007486419 0.005081906 0.002203871 -0.004090538 -0.005726582 -0.004803457 0.010391466 0.012837123 0.002608914 -0.006622510 0.003744928 0.014747469 0.000790577 -0.012909405 -0.004864002 0.009781612 -0.012077554 -0.001831483 0.004030020 0.001091775 -0.002647363 -0.001142754 -0.001786061 0.002643427 -0.003427938 -0.005805182 -0.008043325 0.001678758 0.005470420 -0.014350713 -0.005782873 -0.002280631 0.005878053 0.002458674 0.006034421 -0.005167272 -0.004226214 -0.001546394 -0.001493589 0.003110653 0.002423653 0.000024286 -0.001045322 -0.000095650 0.002193943 -0.004676566 -0.004050160 0.006684245 0.003553002 -0.003729431 0.001456218 0.008858171 -0.009139846 0.003660957 -0.000786052 0.005068284 -0.005620483 -0.003772094 -0.001155280 -0.006653008 -0.007255802 0.004099342 -0.008480643 0.002817206 -0.005484308 -0.000521559 -0.003159483 -0.005639323 0.001869801 -0.001782480 -0.008236338 0.000001632 -0.001074571 0.004816867 -0.002361720 -0.007593873 0.004236343 0.007582044 -0.003678534 0.000142083 0.003489402 -0.007963002 0.019340774 0.006710985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1090.80798213573 -1090.80799412289 -0.000011987159 -1090.80799406070 0.000000062195 -1090.80799417261 -0.000000111912 -1090.80799418220 -0.000000009591 -1090.80799418324 -0.000000001040 -1090.80799418337 -0.000000000133 -1090.80799418336 0.000000000014 -1090.80799418 8 1.085563094861e+03 -6.514934717230e+03 2.354122802946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791810 -18.778968 -18.771397 -18.769453 -14.032233 -9.958140 -9.951823 -9.951346 -9.951134 -9.945081 -9.941687 -9.931622 -9.927859 -9.926133 -9.918667 -9.902370 -9.901099 -9.898155 -9.897296 -9.892652 -9.892360 -9.890068 -9.888879 -9.887966 -0.968158 -0.961259 -0.942607 -0.939380 -0.884858 -0.770232 -0.753288 -0.720813 -0.687612 -0.674241 -0.672757 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2.172195 2.499894 2.344009 2.878026 2.303928 2.640333 2.177340 2.386275 2.386555 2.413142 2.525801 2.529301 2.648620 2.677293 2.459702 2.583024 2.650085 2.595076 2.483380 2.751766 2.637180 2.822840 2.773698 2.902402 2.733627 2.822754 2.828586 2.553844 2.736505 2.597505 2.813693 2.777846 2.800113 2.857738 2.975643 2.786372 2.786727 2.859177 2.598343 2.646794 2.758598 2.508474 2.658169 2.661377 2.551344 2.714340 2.761025 2.680453 2.655188 2.769618 2.799076 2.801821 2.739963 2.910558 2.840821 2.725100 2.876271 2.954124 2.985328 2.987661 2.942229 2.807930 2.950266 2.824297 2.881308 2.980398 3.813909 3.009525 3.223113 5.404251 5.389099 5.343133 5.430637 57.409920 57.406053 57.390358 57.390674 57.399004 57.392701 57.398936 57.410186 57.411649 57.411489 57.410755 57.399975 57.397741 57.390174 57.398625 57.401100 57.390800 57.384731 57.385477 80.072546 105.841766 105.841464 105.841930 105.840215 1.085563094861D+03 PT13914.600S Mon Dec 4 02:50:00 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.228528 -0.224047 -0.262378 -0.296955 -0.407849 0.431205 0.141241 -0.746719 0.254330 -0.458986 0.604915 -0.583395 -0.501163 0.168742 0.205801 -0.627735 -0.425786 0.216554 -0.338854 0.198464 -0.538921 -0.538653 -0.504893 -0.538090 0.221486 0.226016 0.274302 0.292842 0.258325 0.249983 0.260629 0.251624 0.240498 0.242185 0.219610 0.218362 0.245828 0.217785 0.218573 0.228752 0.231196 0.216509 0.225530 0.224455 0.237210 0.00000 -9.95814 -9.95182 -9.95135 -9.95113 -9.94508 -9.94169 -9.93162 -9.92786 -9.92613 -9.91867 -9.90237 -9.90110 -9.89816 -9.89730 -9.89265 -9.89236 -9.89007 -9.88888 -9.88797 -0.96816 -0.96126 -0.94261 -0.93938 -0.88486 -0.77023 -0.75329 -0.72081 -0.68761 -0.67424 -0.67276 -0.65964 -0.64555 -0.62543 -0.61753 -0.61039 -0.59801 -0.54410 -0.54297 -0.52416 -0.51940 -0.49639 -0.48295 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0.000003186 -0.000002127 0.000003953 0.000001936 0.000002775 0.000000659 0.000002207 0.000001300 306.2075999999998 AuxInfo=1/0/N:24,23,21,22,17,19,8,16,12,13,10,11,6,7,9,20,18,14,15,5,4,3,1,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOOONC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s6;s8;s7;s9;s1s12;s2s13s14;s11;s11;s3s16;s17;s4s18s19;s1;s2;s3;s4;s8;s8;s10;s5;s12;s13;s16;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000222985 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:24,23,21,22,17,19,8,16,12,13,10,11,6,7,9,20,18,14,15,5,4,3,1,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOOONC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s6;s8;s7;s9;s1s12;s2s13s14;s11;s11;s3s16;s17;s4s18s19;s1;s2;s3;s4;s8;s8;s10;s5;s12;s13;s16;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-546.inp" -scrdir="/scratch/" chk=000222985-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222985 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000098 0.000036 0.071340 0.025806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.073060e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1984.4408434828 282 660 282 87 87 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:24,23,21,22,17,19,8,16,12,13,10,11,6,7,9,20,18,14,15,5,4,3,1,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOOONC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s6;s8;s7;s9;s1s12;s2s13s14;s11;s11;s3s16;s17;s4s18s19;s1;s2;s3;s4;s8;s8;s10;s5;s12;s13;s16;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.626873 0.000000 6.908459 9.177866 0.000000 7.294093 9.251855 2.852448 0.000000 5.591548 5.023957 8.286260 8.445750 0.000000 5.111686 5.667264 6.095419 6.599905 2.288524 0.000000 3.762226 4.237382 6.356747 6.769300 2.280991 1.453948 0.000000 5.766941 6.833140 4.952364 5.798975 3.754841 1.511727 2.652247 0.000000 4.207513 3.740523 7.760474 7.957300 1.401244 2.327970 1.430257 3.797461 0.000000 6.023906 6.011569 7.392966 7.702087 1.405791 1.395782 2.284181 2.597870 2.284638 0.000000 5.656713 7.092934 3.719759 4.267586 4.743377 2.566064 3.267229 1.531954 4.545299 3.736873 0.000000 2.488074 3.707012 5.807216 6.324012 3.620892 2.640565 1.422749 3.339804 2.459792 3.691078 3.495440 0.000000 3.711440 2.486827 8.588326 8.684558 2.555267 3.684210 2.494051 5.091973 1.415410 3.673354 5.683616 2.882167 0.000000 1.405173 2.403223 6.834099 7.181100 4.186874 3.855961 2.440361 4.726187 2.807163 4.658332 4.846076 1.404592 2.482100 0.000000 2.401848 1.403681 8.173280 8.328964 3.771618 4.263760 2.838457 5.454416 2.417539 4.651298 5.793996 2.476888 1.408825 1.446507 0.000000 5.907849 7.755527 2.398889 3.711912 6.002451 3.759648 4.264196 2.558201 5.650780 5.023350 1.415520 4.102518 6.673315 5.384263 6.549523 0.000000 5.871676 7.113212 4.233552 3.772801 4.834351 3.072099 3.610255 2.570988 4.667597 3.984654 1.413965 3.880684 5.718029 5.060213 5.871234 2.426553 0.000000 6.343578 8.376238 1.408373 2.417225 7.093176 4.947584 5.289951 3.869759 6.650249 6.190843 2.472331 4.923242 7.552109 6.046055 7.281679 1.411277 2.829669 0.000000 6.304424 7.775188 3.768729 2.496043 6.121253 4.435494 4.766681 3.870310 5.824061 5.368187 2.458267 4.731438 6.709605 5.750926 6.667243 2.805788 1.411988 2.450814 0.000000 6.525127 8.377355 2.504444 1.409674 7.144310 5.225111 5.500888 4.392063 6.723048 6.338056 2.860244 5.196407 7.563682 6.207709 7.328922 2.450348 2.456886 1.428563 1.415218 0.000000 1.462750 4.089227 5.804383 6.435475 6.404830 5.404301 4.281563 5.677601 5.104898 6.545576 5.310857 2.859540 4.918229 2.438584 3.737750 5.217178 5.646439 5.468533 5.877775 5.788775 0.000000 4.086884 1.460628 10.530673 10.487125 5.328261 6.477104 5.140796 7.792226 4.276305 6.530282 8.185375 4.916122 2.862987 3.740325 2.441700 8.980343 8.128687 9.654833 8.856570 9.589035 5.548693 0.000000 8.315733 10.582073 1.476993 2.931025 9.526972 7.327624 7.706723 6.099293 9.091682 8.555264 4.827363 7.230122 9.961197 8.260050 9.581351 3.589870 5.158151 2.469185 4.458852 3.108575 7.185545 11.925387 0.000000 7.794355 9.521991 4.313388 1.464138 8.833030 7.245750 7.344593 6.651657 8.369229 8.206782 5.147916 6.958685 9.004818 7.678174 8.682108 4.902022 4.288803 3.748794 2.878653 2.454092 7.093170 10.661547 4.298329 0.000000 5.727419 6.971782 4.845854 6.212620 4.304170 2.155988 3.008475 1.109090 4.211989 3.254918 2.153770 3.446333 5.411290 4.803628 5.639326 2.614077 3.449005 4.021187 4.606672 4.848575 5.518358 7.994644 6.056179 7.228916 0.000000 6.847563 7.756585 5.479627 6.257759 4.055960 2.140774 3.520569 1.109149 4.443904 2.698493 2.166961 4.391531 5.821329 5.753791 6.358954 3.146703 2.992783 4.397607 4.280579 4.865825 6.785858 8.615143 6.448180 7.070639 1.769102 0.000000 7.106467 7.052477 7.873966 8.169090 2.177819 2.249757 3.353959 3.010656 3.312014 1.088842 4.195919 4.742098 4.656690 5.745872 5.710902 5.483853 4.419313 6.660945 5.801933 6.800277 7.582410 7.484325 8.927153 8.659195 3.685085 2.681513 0.000000 6.333587 5.384219 9.280834 9.343326 1.016720 3.264578 3.264637 4.685653 2.158075 2.160147 5.696117 4.549332 2.919058 4.945889 4.283703 6.985123 5.701849 8.066030 6.968510 8.058706 7.261843 5.416511 10.499669 9.650829 5.237844 4.855645 2.559324 0.000000 2.773034 4.580744 4.777136 5.543815 4.463105 2.963435 2.182327 3.140121 3.451763 4.239818 2.978903 1.093043 3.975076 2.178172 3.473947 3.258015 3.548679 4.007277 4.241711 4.444466 2.545687 5.882263 6.222304 6.337320 3.102631 4.247561 5.203950 5.442621 0.000000 4.585223 2.772536 9.658652 9.653947 2.891137 4.517198 3.485890 5.988103 2.192289 4.214706 6.652128 3.976049 1.093888 3.479967 2.183932 7.705555 6.611454 8.591389 7.611334 8.544118 5.885356 2.550776 11.017000 9.890048 6.341454 6.613791 5.068570 2.867823 5.068936 0.000000 6.115079 8.037008 2.557616 4.561013 6.338774 4.065744 4.577522 2.780064 5.982900 5.338335 2.190878 4.372049 6.999730 5.644496 6.844927 1.096181 3.432283 2.145210 3.901454 3.426935 5.351350 9.282920 3.763037 5.852563 2.382172 3.335884 5.777253 7.326129 3.480199 8.041612 0.000000 6.029101 6.863080 5.328412 4.664098 4.148251 2.812366 3.388863 2.774992 4.161917 3.390790 2.172691 3.963043 5.238596 5.051108 5.605449 3.422018 1.095658 3.925200 2.174195 3.445195 6.063534 7.722005 6.234831 4.932301 3.817068 3.050807 3.776879 4.917157 3.932241 6.018005 4.345501 0.000000 6.761700 8.034438 4.674876 2.765318 6.484636 5.093688 5.345759 4.737175 6.222808 5.855315 3.440861 5.353535 7.014175 6.223808 7.005046 3.900068 2.167229 3.447688 1.094434 2.180953 6.446066 9.027614 5.198706 2.550630 5.568492 5.077998 6.255753 7.242342 5.002089 7.830441 4.995822 2.487912 0.000000 2.046486 4.484916 6.397666 6.982757 7.421097 6.501922 5.350944 6.759938 6.085995 7.625284 6.330637 3.934365 5.741274 3.320530 4.448162 6.127263 6.620896 6.226877 6.712836 6.515243 1.100058 5.900399 7.704200 7.586102 6.568268 7.867382 8.670040 8.241917 3.638378 6.631612 6.231792 7.062384 7.221024 0.000000 2.133519 4.620935 5.481594 6.596184 6.383189 5.183590 4.205359 5.299356 5.164322 6.386842 5.075703 2.845742 5.155330 2.762540 4.109606 4.847682 5.682090 5.260768 6.040214 5.845664 1.108202 6.057767 6.907164 7.446282 4.939161 6.396833 7.382579 7.280523 2.344150 6.161160 4.766078 6.181970 6.760263 1.806181 0.000000 2.134166 4.617947 5.036230 5.377673 6.363470 5.170212 4.191998 5.308611 5.147011 6.368714 4.678806 2.836290 5.140885 2.756781 4.101404 4.556381 4.851130 4.622437 4.909136 4.791254 1.108022 6.055259 6.368953 5.989833 5.295639 6.392747 7.364714 7.259361 2.325499 6.145838 4.868701 5.339367 5.438667 1.806718 1.806410 0.000000 4.477648 2.044375 11.187781 11.120423 6.425120 7.494281 6.119396 8.760699 5.342766 7.610200 9.078189 5.736100 3.937127 4.447275 3.321147 9.789223 9.011042 10.386159 9.645476 10.309176 5.896490 1.100015 12.578052 11.261373 8.921426 9.623562 8.576012 6.511424 6.625069 3.643795 10.078035 8.653946 9.790230 6.052182 6.472726 6.475058 0.000000 4.621382 2.133085 10.697442 10.391728 5.114212 6.451944 5.202107 7.824635 4.207225 6.369641 8.171562 5.155866 2.850710 4.115736 2.769673 9.082316 7.942982 9.718284 8.648291 9.507769 6.059483 1.108771 12.043777 10.436362 8.174902 8.578614 7.267629 5.096250 6.157710 2.342493 9.496443 7.417677 8.701130 6.477573 6.646572 6.391303 1.805376 0.000000 4.618443 2.132448 10.903955 11.062469 5.107309 6.437708 5.189626 7.795967 4.199483 6.358820 8.386630 5.144701 2.846100 4.107447 2.763219 9.216413 8.458382 10.025145 9.322730 10.068502 6.057979 1.108691 12.326868 11.327115 7.927206 8.557507 7.256009 5.092919 6.151255 2.344824 9.428723 8.025738 9.569533 6.480839 6.392360 6.638637 1.805646 1.809735 0.000000 8.952406 11.099497 2.132498 3.424081 9.533362 7.309113 7.888874 5.970431 9.256270 8.446153 4.793580 7.600725 10.245705 8.743957 10.007956 3.647612 5.162057 2.759306 4.584514 3.402162 7.911709 12.396538 1.107739 4.712515 5.958249 6.130633 8.686710 10.477656 6.641321 11.278729 3.785745 6.195479 5.333943 8.524052 7.578399 7.109716 13.116886 12.475989 12.736696 0.000000 8.495511 10.727913 2.137157 2.263043 9.840405 7.732707 8.041513 6.611173 9.377266 8.930645 5.208347 7.536135 10.188265 8.487705 9.780077 4.131589 5.248832 2.804650 4.286882 2.920831 7.387081 12.055950 1.102090 3.465330 6.714809 6.977281 9.322664 10.793767 6.570945 11.223706 4.531040 6.283358 4.828833 7.849987 7.269141 6.470972 12.677617 12.106071 12.542017 1.809705 0.000000 8.715765 11.101443 2.056027 3.852341 10.307706 8.084462 8.397768 6.845503 9.808282 9.355972 5.668961 7.816124 10.627350 8.785000 10.158926 4.334388 6.129466 3.340946 5.482751 4.110569 7.479166 12.485898 1.100955 5.185287 6.653964 7.232874 9.757067 11.298381 6.760411 11.702707 4.281120 7.219109 6.236895 7.891885 7.123291 6.751588 13.089807 12.683328 12.876418 1.806666 1.812382 0.000000 8.461381 10.010293 4.865198 2.135078 8.819777 7.297535 7.564083 6.688684 8.523001 8.124875 5.239736 7.379999 9.256534 8.185884 9.094694 5.169161 4.244159 4.145155 2.883373 2.796641 7.871446 11.071925 4.743748 1.107627 7.373955 6.947851 8.453737 9.582298 6.835277 10.092178 6.166162 4.756000 2.344486 8.450450 8.196856 6.778499 11.735488 10.764464 11.699421 4.916093 3.958460 5.718699 0.000000 7.078200 8.682159 4.776770 2.131425 8.349815 6.953703 6.870503 6.580432 7.793968 7.884091 5.138435 6.426822 8.299133 6.997297 7.926553 5.074106 4.166229 4.077835 2.842838 2.756762 6.495114 9.784339 5.043407 1.107216 7.201486 7.104383 8.427655 9.139171 5.914353 9.147408 6.062863 4.675326 2.347754 6.960388 6.985384 5.390154 10.344967 9.527327 10.505512 5.542863 4.300066 5.899338 1.809389 0.000000 8.484232 10.311111 4.734454 2.047788 9.897183 8.288023 8.340215 7.654906 9.382362 9.283742 6.133941 7.856120 9.960524 8.505574 9.549672 5.734995 5.358137 4.463037 3.952197 3.331926 7.683619 11.477419 4.471707 1.100178 8.165491 8.085451 9.747014 10.722363 7.184023 10.852389 6.604893 6.029521 3.644419 8.053371 8.054856 6.586045 12.013685 11.275864 12.186006 4.975188 3.475308 5.212017 1.804819 1.805094 0.000000 C19H21NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:24,23,21,22,17,19,8,16,12,13,10,11,6,7,9,20,18,14,15,5,4,3,1,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOOONC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s6;s8;s7;s9;s1s12;s2s13s14;s11;s11;s3s16;s17;s4s18s19;s1;s2;s3;s4;s8;s8;s10;s5;s12;s13;s16;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3715828 0.1218700 0.1068486 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= 17391 NPrTT= 88977 LenC2= 14539 LenP2D= 44890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.63D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 272 272 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1090.48927883414 -1090.55704981706 -0.067770982914 -1090.70975066318 -0.152700846121 -1090.25002526985 0.459725393334 -1090.76402167449 -0.513996404640 -1090.80731846969 -0.043296795201 -1090.80794520253 -0.000626732849 -1090.80798340477 -0.000038202233 -1090.80798554405 -0.000002139278 -1090.80798491524 0.000000628807 -1090.80798944052 -0.000004525280 -1090.80798776111 0.000001679412 -1090.80798972177 -0.000001960661 -1090.80798977391 -0.000000052146 -1090.80798977430 -0.000000000387 -1090.80798977439 -0.000000000089 -1090.80798977438 0.000000000013 -1090.80798977 17 1.085563158888e+03 -6.514934710126e+03 2.354122717981e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261064 IEndB= 261064 NGot= 402653184 MDV= 402488567 LenX= 402488567 LenY= 402408602 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652448 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 5.93D+02 1.22D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.44D+02 2.22D+00. 135 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 1.98D+00 1.28D-01. 135 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 7.76D-04 1.72D-03. 96 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 7.04D-08 1.81D-05. 12 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 5.48D-12 2.46D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 2.61D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 651 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.441 16.759 246.986 21.751 2.870 176.979 444.367 40.777 512.193 57.439 22.490 333.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7228.400S Mon Dec 4 03:20:19 2017 -18.79181 -18.77896 -18.77140 -18.76946 -14.03223 -9.95815 -9.95182 -9.95135 -9.95114 -9.94508 -9.94168 -9.93162 -9.92786 -9.92613 -9.91866 -9.90237 -9.90111 -9.89816 -9.89729 -9.89265 -9.89237 -9.89006 -9.88887 -9.88797 -0.96816 -0.96126 -0.94261 -0.93938 -0.88486 -0.77023 -0.75329 -0.72081 -0.68761 -0.67424 -0.67276 -0.65964 -0.64555 -0.62543 -0.61753 -0.61039 -0.59802 -0.54410 -0.54297 -0.52416 -0.51940 -0.49639 -0.48295 -0.47401 -0.45516 -0.44771 -0.44014 -0.42711 -0.41591 -0.41293 -0.40457 -0.39724 -0.39674 -0.39139 -0.39015 -0.38896 -0.38814 -0.37915 -0.37443 -0.37024 -0.36517 -0.36113 -0.34927 -0.34132 -0.33590 -0.32708 -0.31718 -0.31131 -0.30779 -0.30171 -0.29112 -0.27470 -0.27263 -0.26502 -0.26134 -0.25770 -0.23879 -0.23156 -0.22009 -0.20116 -0.17596 -0.16366 -0.15657 -0.02846 -0.02595 -0.01792 0.01031 0.03133 0.03776 0.04074 0.05686 0.06577 0.07610 0.08911 0.09468 0.10042 0.10172 0.10614 0.11443 0.11876 0.12441 0.13281 0.13654 0.13772 0.14960 0.15294 0.15572 0.16713 0.16772 0.16843 0.17284 0.17528 0.18146 0.18291 0.18615 0.18718 0.19278 0.19465 0.19801 0.19950 0.20576 0.21167 0.22133 0.22666 0.23568 0.23643 0.23941 0.24493 0.25011 0.25587 0.26181 0.26470 0.27576 0.28079 0.28253 0.29310 0.29677 0.30227 0.31127 0.31199 0.31811 0.31959 0.32303 0.32474 0.32916 0.33865 0.34680 0.35041 0.35843 0.36261 0.36868 0.37483 0.37804 0.38462 0.38561 0.38800 0.40145 0.41127 0.41393 0.41686 0.42409 0.42838 0.43020 0.43346 0.43928 0.44352 0.44854 0.45564 0.46138 0.46781 0.47662 0.49166 0.50453 0.51275 0.53007 0.54258 0.55184 0.55682 0.56376 0.57879 0.58637 0.59438 0.60615 0.61271 0.61873 0.62622 0.64204 0.64887 0.67132 0.67983 0.69567 0.71341 0.72114 0.73089 0.75859 0.76197 0.77789 0.78787 0.80923 0.81547 0.83197 0.84388 0.84861 0.85866 0.86269 0.87000 0.87221 0.87684 0.90317 0.91145 0.92045 0.92841 0.94651 0.96296 0.97678 0.98649 1.01622 1.02075 1.03367 1.03621 1.04647 1.04767 1.05608 1.06398 1.06931 1.07603 1.07993 1.09198 1.09809 1.10277 1.12365 1.13536 1.15225 1.15452 1.15733 1.16467 1.18032 1.20267 1.21725 1.22499 1.26421 1.30024 1.31616 1.33928 1.35598 1.39346 1.42398 1.46446 1.47375 1.50431 1.75415 1.80246 1.81635 1.82414 22.27769 22.36289 22.51445 22.52281 22.52859 22.53285 22.53901 22.55897 22.58560 22.60656 22.63351 22.65565 22.67565 22.71027 22.73101 22.75699 22.76588 22.80044 22.83191 31.50918 41.56290 41.56945 41.57431 41.58594 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.239882 -0.233722 -0.295146 -0.283494 -0.408789 0.448658 0.118250 -0.719801 0.244823 -0.475951 0.574066 -0.555215 -0.490279 0.184726 0.208519 -0.606001 -0.413968 0.218381 -0.327589 0.199168 -0.539662 -0.537727 -0.521897 -0.536948 0.224519 0.219124 0.267213 0.297422 0.264592 0.242360 0.259112 0.240736 0.235870 0.239831 0.218420 0.224376 0.245838 0.214053 0.215081 0.208803 0.257502 0.226758 0.219426 0.226752 0.241691 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C C C C C C C C C C C C C C -0.239882 -0.233722 -0.295146 -0.283494 -0.111367 0.448658 0.118250 -0.276157 0.244823 -0.208738 0.574066 -0.290622 -0.247919 0.184726 0.208519 -0.346889 -0.173232 0.218381 -0.091719 0.199168 0.142964 0.137245 0.171166 0.150921 0.00000 -3.00620045e-03 1.09894573e+00 1.25236775e+00 2.82440853e+02 1.67586588e+01 2.46985766e+02 2.17513421e+01 2.86953115e+00 1.76979134e+02 -4.4401 -1.8501 -0.0006 -0.0004 -0.0001 5.4877 11.8971 16.3761 28.6310 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7290 16.1741 28.6139 66.7871 74.0492 77.9502 84.4582 117.1287 129.9001 134.5473 150.2032 155.5790 181.4605 190.2279 200.4919 215.7384 228.9337 248.2611 252.4909 260.1603 278.5972 313.4367 323.6147 349.8580 366.0355 370.6867 382.2211 407.8459 438.9653 453.0969 468.9046 471.2762 480.0516 483.4576 537.5665 567.1283 604.0042 606.9300 620.8752 682.2530 706.6962 716.0723 717.0004 727.4896 734.9166 754.4441 773.5432 799.5378 815.5328 823.1323 830.2729 859.4241 880.1514 888.0218 930.8350 947.8646 954.4892 985.7019 991.9870 995.2894 1048.6279 1090.5472 1106.0145 1111.6141 1111.7879 1112.3487 1113.0862 1142.9043 1144.7815 1156.5256 1157.9886 1165.9822 1171.7580 1175.9004 1194.9591 1202.4516 1239.5632 1251.2903 1252.7411 1273.9724 1288.8594 1316.2951 1325.1359 1377.6497 1394.9664 1404.0613 1409.0239 1428.7248 1432.3866 1441.9405 1443.7114 1455.1157 1456.7146 1464.5459 1464.8182 1466.3498 1472.3009 1474.0588 1475.2876 1480.8225 1483.4697 1490.3383 1496.6213 1562.4077 1581.5165 1591.8767 1615.4424 1639.6128 2946.8826 2953.7689 2960.0262 2960.4196 2971.0558 3004.9153 3030.4618 3038.2814 3048.0818 3078.6674 3120.3979 3121.3695 3121.8578 3122.5579 3133.1293 3138.5941 3156.0270 3158.9585 3168.7820 3217.8092 3617.6758 4.8805 4.7747 4.0687 3.8128 2.2989 3.8605 3.2539 4.1159 4.1388 2.3295 3.4873 2.1188 3.5205 3.0246 2.6394 2.9300 1.9810 1.4825 1.2152 1.9196 2.0439 3.2517 4.3404 4.2258 3.8410 5.6172 5.4210 3.9281 2.6546 4.2818 3.2805 1.5973 4.7625 3.7567 4.4267 5.1462 3.7896 3.3246 4.2591 4.6501 7.0271 5.1273 5.9371 3.4455 2.9710 2.0528 1.7341 2.0733 2.6898 1.8721 4.1967 1.7553 4.0921 1.6447 1.4622 1.9329 6.8817 7.5193 5.7411 4.2871 4.0372 1.6580 2.4823 1.2624 1.2598 1.2410 1.2631 1.6849 1.6816 1.3768 1.3639 1.9994 1.4241 1.3412 2.1190 2.0123 2.3053 1.7754 1.7796 2.2861 2.4764 1.7077 2.8575 6.0100 4.1316 2.4350 2.5111 1.2728 1.2367 1.3367 1.4305 1.0792 1.1090 1.0501 1.0505 1.0509 1.2227 1.1084 1.1247 3.0862 1.0553 2.4838 2.4027 6.5666 7.3734 7.2277 6.6604 7.2039 1.0334 1.0333 1.0379 1.0542 1.0348 1.1001 1.1033 1.1034 1.1038 1.0970 1.0984 1.0991 1.0997 1.1042 1.0881 1.0912 1.0906 1.0947 1.0908 1.0981 1.0808 0.0004 0.0007 0.0020 0.0100 0.0074 0.0138 0.0137 0.0333 0.0411 0.0248 0.0464 0.0302 0.0683 0.0645 0.0625 0.0803 0.0612 0.0538 0.0456 0.0766 0.0935 0.1882 0.2678 0.3048 0.3032 0.4548 0.4666 0.3850 0.3014 0.5179 0.4250 0.2090 0.6466 0.5173 0.7537 0.9752 0.8146 0.7215 0.9673 1.2753 2.0677 1.5490 1.7983 1.0744 0.9454 0.6884 0.6113 0.7809 1.0540 0.7473 1.7045 0.7639 1.8677 0.7641 0.7465 1.0232 3.6939 4.3045 3.3286 2.5021 2.6156 1.1617 1.7890 0.9191 0.9175 0.9047 0.9220 1.2967 1.2984 1.0850 1.0776 1.6015 1.1521 1.0927 1.7828 1.7143 2.0870 1.6378 1.6455 2.1861 2.4237 1.7432 2.9563 6.7205 4.7369 2.8283 2.9373 1.5307 1.4950 1.6375 1.7567 1.3464 1.3865 1.3271 1.3281 1.3313 1.5615 1.4190 1.4423 3.9873 1.3683 3.2503 3.1709 9.4445 10.8659 10.7912 10.2408 11.4104 5.2876 5.3115 5.3579 5.4435 5.3819 5.8525 5.9698 6.0013 6.0423 6.1262 6.3013 6.3090 6.3147 6.3433 6.2933 6.3331 6.4005 6.4364 6.4534 6.6988 8.3339 0.3544 0.3955 0.5477 2.6081 5.1262 3.3703 13.1695 4.1851 0.2454 0.5768 0.0084 0.0983 5.4083 3.4459 1.6739 1.4839 4.1493 0.8279 1.0563 1.1152 0.2981 4.7113 4.4332 1.3389 1.4344 6.2038 6.9886 7.6097 0.3143 0.6211 35.4706 70.7245 2.2357 10.2381 11.1521 2.6340 1.5449 1.3261 7.4808 10.4741 0.9612 15.2675 7.4755 0.3088 5.4993 13.1174 38.8291 42.6983 2.0506 39.7883 49.3877 17.8893 6.2821 23.2474 1.5371 1.2360 24.8011 49.9236 21.1195 70.2806 33.7233 34.7982 76.0740 0.1499 1.8845 7.0018 0.1885 24.4970 75.6755 5.0006 10.3560 113.1856 13.4913 5.5923 91.1106 66.8416 67.9221 67.9096 111.4595 21.7867 15.1764 53.1300 127.3092 20.3412 4.2606 13.7063 64.0240 2.4889 1.1007 18.9553 0.0201 21.7708 7.5962 1.7721 23.0774 12.2250 95.8174 8.7180 81.1540 41.4130 28.0941 47.2712 129.4174 25.2582 18.7838 6.8766 11.8621 20.9163 91.9491 45.6580 94.4695 14.1472 100.6811 14.7728 53.2768 49.5936 44.9040 37.5751 20.0884 30.7075 26.8684 21.8187 4.7814 7.3543 13.3581 11.8335 4.6709 0.9854 58.8971 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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