Gaussian 09 GINC-KIMIK2028 CBGUSER 000038503 EM64L-G09RevD.01 6-May-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 279.2038031999998 0 1 AuxInfo=1/0/N:11,12,17,16,18,19,20,21,13,9,5,14,15,22,7,6,8,10,1,4,3,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:39FO1NN2CC3C3C3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s4s7;s6;s2s3s4;s5;s5;s7;s9;s8;s13s14;s14;s15;s15;s18;s19;s1s20s21;s5;s9;s11;s11;s11;s12;s12;s12;s13;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30632.inp" -scrdir="/scratch/" chk=000038503.chk nprocshared=4 mem=7GB #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 000038503 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 19 16 14 14 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 18.9984033 15.9949146 14.0030740 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 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 10 5 6 10 8 10 11 12 23 7 9 8 13 15 14 24 25 26 27 28 29 30 16 31 16 17 18 19 32 33 34 35 20 36 21 37 22 38 22 39 1.3392 1.2331 1.4608 1.4241 1.4078 1.2949 1.3786 1.523 1.5232 1.0849 1.3975 1.4038 1.4763 1.4011 1.4758 1.3963 1.0818 1.0964 1.0928 1.0958 1.0958 1.0963 1.093 1.3933 1.0857 1.3906 1.4917 1.3904 1.3907 1.0868 1.0953 1.0947 1.0953 1.3949 1.0866 1.3949 1.0867 1.3949 1.086 1.3951 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 8 3 3 3 11 11 12 3 3 7 6 6 8 4 4 7 6 6 14 2 2 3 5 5 5 25 25 26 5 5 5 28 28 29 7 7 16 9 9 16 8 8 18 13 13 14 14 14 14 33 33 34 15 15 20 15 15 21 18 18 22 19 19 22 1 1 20 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 10 10 10 11 12 23 12 23 23 7 9 9 8 13 13 7 15 15 14 24 24 3 4 4 25 26 27 26 27 27 28 29 30 29 30 30 16 31 31 16 17 17 18 19 19 14 32 32 33 34 35 34 35 35 20 36 36 21 37 37 22 38 38 22 39 39 20 21 21 119.3372 119.8481 120.81 121.8452 109.2469 109.5072 114.2557 111.3654 106.2476 106.1858 118.8364 122.5076 118.6529 116.7394 120.6587 122.5951 122.6288 116.6964 120.6747 120.6974 124.0666 115.2352 121.3775 119.5208 119.101 109.7516 114.2263 111.0265 106.1925 107.348 107.9703 110.8568 109.9371 114.02 107.4525 107.784 106.4968 119.979 121.8399 118.1796 120.0871 119.9958 119.9165 119.7006 119.6803 120.619 119.9119 119.2179 120.8702 110.689 110.0878 111.655 108.9671 107.0861 108.2531 119.6925 120.8558 119.4517 119.6926 120.8504 119.457 120.0079 120.0124 119.9797 119.9975 120.0279 119.9745 119.9989 120.0107 119.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 10 10 10 5 5 10 10 5 5 6 6 10 10 8 8 3 3 3 12 12 12 23 23 23 3 3 3 11 11 11 23 23 23 3 3 9 9 3 3 7 7 6 6 13 13 6 6 8 8 4 4 7 7 6 6 24 24 7 7 31 31 9 9 17 17 9 9 9 16 16 16 8 8 19 19 8 8 18 18 15 15 36 36 15 15 37 37 18 18 38 38 19 19 39 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 5 5 5 6 6 6 6 10 10 10 10 8 8 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 9 9 9 9 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 12 23 11 12 23 7 9 7 9 2 4 2 4 7 15 2 3 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 8 13 8 13 14 24 14 24 4 15 4 15 16 31 16 31 18 19 18 19 16 17 16 17 14 32 14 32 13 32 13 32 33 34 35 33 34 35 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 1 21 1 21 1 20 1 20 -118.9072 118.8795 -0.0667 60.3107 -61.9026 179.1512 179.9338 0.5905 0.7236 -178.6197 -0.5676 179.1279 178.6386 -1.666 1.1819 -178.6478 -179.6033 0.6955 170.6502 -70.2403 52.132 -68.2597 50.8498 173.2221 46.9404 166.05 -71.5778 -54.1515 -172.8111 67.6936 -175.0893 66.2511 -53.2442 69.6724 -48.9873 -168.4825 1.032 -178.0461 -179.5991 1.3228 178.7449 -0.9058 -0.5996 179.7497 -2.0561 177.7671 177.0026 -3.1742 -1.2006 179.2441 179.7767 0.2213 -90.1606 89.8203 90.0061 -90.013 -0.2528 -179.9784 179.4273 -0.2983 0.3273 -179.7088 179.8988 -0.1373 0.3914 -179.5719 -179.8827 0.1539 -44.3979 76.1357 -163.5975 135.876 -103.5904 16.6765 -179.9994 -0.0179 0.0199 -179.9986 -179.996 0.0195 -0.0152 -179.9998 -0.0224 179.9848 179.9959 0.0031 0.0131 -179.9787 179.9979 0.006 179.9812 0.0204 -0.0259 -179.9868 -179.9766 -0.0157 0.0152 179.9761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 12061 LenP2D= 38593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.01D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00312 0.00395 0.00709 0.00835 0.01327 0.01624 0.01636 0.01760 0.01943 0.01998 0.02015 0.02112 0.02122 0.02138 0.02155 0.02155 0.02157 0.02162 0.02169 0.02179 0.02184 0.02199 0.02241 0.02289 0.02671 0.03008 0.04593 0.05181 0.05490 0.05612 0.05666 0.05794 0.06104 0.06603 0.07121 0.07306 0.14446 0.15541 0.15616 0.15926 0.15981 0.15994 0.15996 0.16001 0.16008 0.16011 0.16025 0.16030 0.16062 0.16117 0.16151 0.16317 0.17847 0.20317 0.20913 0.21970 0.22325 0.23058 0.23566 0.23755 0.24064 0.24496 0.24927 0.24984 0.25053 0.25279 0.26672 0.29311 0.29967 0.30262 0.32611 0.33383 0.34081 0.34102 0.34131 0.34172 0.34188 0.34234 0.34345 0.34519 0.34639 0.35129 0.35197 0.35205 0.35254 0.35280 0.35340 0.35502 0.35569 0.35960 0.38629 0.39093 0.41079 0.41980 0.42384 0.42821 0.43930 0.44479 0.45859 0.46245 0.46342 0.46463 0.46662 0.47162 0.48641 0.49860 0.51591 0.59482 0.66041 0.88454 RFO step: Lambda=-2.36893006D-07. 1 2 0.00091252 0.00000060 0.00000038 0.00000023 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 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 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 2.66093 2.38656 2.84697 2.65946 2.72095 2.52524 2.65822 2.92103 2.91954 2.08712 2.72303 2.69637 2.76201 2.69310 2.82002 2.65978 2.06481 2.08866 2.08243 2.08836 2.08790 2.08862 2.07835 2.64333 2.06693 2.69665 2.86664 2.68764 2.68759 2.07046 2.08424 2.08974 2.09087 2.66082 2.06679 2.66606 2.06753 2.65831 2.06650 2.65580 2.06660 2.11297 2.06983 2.09061 2.11821 1.93813 1.95264 1.83595 1.96705 1.90714 1.85579 2.06653 2.13963 2.07650 2.04128 2.07341 2.16828 2.11807 2.01937 2.14570 2.11831 2.10177 2.06225 2.11187 2.13398 2.03589 1.91709 1.91689 1.94426 1.89793 1.89038 1.89647 1.93614 1.89427 1.94659 1.88641 1.89852 1.90068 2.11668 2.07430 2.09182 2.08061 2.10765 2.09466 2.06936 2.13516 2.07664 2.09939 2.09738 2.08631 1.95343 1.93975 1.93526 1.88398 1.88132 1.86665 2.11156 2.06379 2.10775 2.10839 2.09608 2.07777 2.06162 2.12499 2.09656 2.06310 2.12415 2.09587 2.07056 2.06792 2.14466 -1.64324 2.42544 0.41791 1.34819 -0.86631 -2.87385 -3.01142 0.16527 0.28210 -2.82439 -0.26529 2.81988 2.72811 -0.46991 0.05655 -3.07449 -2.90162 0.29718 3.05901 -1.13755 0.96448 -1.01761 1.06902 -3.11214 1.04150 3.12813 -1.05303 -0.90139 -2.97141 1.21790 -3.10017 1.11300 -0.98088 1.09396 -0.97606 -3.06994 0.06979 -3.05051 -3.10561 0.05728 3.07951 -0.01678 -0.02679 -3.12308 -0.24633 2.88393 2.87269 -0.28023 -0.04710 3.06448 3.11745 -0.05415 -0.57536 2.49711 2.57698 -0.63374 -0.01542 -3.13207 3.08187 -0.03478 0.00489 3.13124 -3.10639 0.01995 0.02677 -3.09966 -3.13957 0.01718 0.03340 2.14134 -2.06802 -3.08305 -0.97511 1.09871 3.10388 -0.02438 0.02905 -3.09921 -3.08955 0.00501 -0.01736 3.07720 -0.01692 3.13060 3.11100 -0.02466 -0.00580 3.12348 -3.10085 0.02843 -3.13946 -0.00739 -0.00370 3.12837 -3.13246 0.01865 0.02124 -3.11084 -0.00001 0.00000 0.00006 0.00003 0.00015 -0.00007 -0.00011 0.00001 0.00001 0.00000 0.00008 0.00000 0.00002 -0.00002 0.00001 0.00007 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00008 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00009 -0.00005 0.00004 -0.00002 0.00005 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00003 -0.00003 -0.00002 0.00005 0.00002 -0.00006 0.00004 0.00002 0.00001 -0.00003 0.00003 -0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00003 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 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0.00015 0.00006 -0.00009 0.00002 -0.00008 0.00003 0.00011 0.00000 0.00020 0.00008 -0.00006 0.00004 0.00010 0.00011 0.00036 -0.00008 -0.00038 0.00005 0.00000 -0.00002 0.00023 -0.00002 0.00004 -0.00008 -0.00003 0.00021 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00002 -0.00023 0.00002 0.00000 0.00001 0.00001 -0.00005 0.00005 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 0.00008 0.00018 -0.00030 0.00011 0.00012 0.00020 -0.00008 0.00004 -0.00010 -0.00021 -0.00001 0.00015 -0.00013 -0.00005 -0.00005 0.00010 -0.00005 -0.00006 0.00011 0.00009 0.00006 -0.00016 0.00001 0.00004 -0.00008 -0.00002 -0.00012 -0.00001 0.00010 0.00003 0.00002 -0.00004 0.00006 -0.00007 0.00003 0.00020 -0.00019 0.00014 0.00001 -0.00014 -0.00001 -0.00022 0.00022 -0.00012 0.00012 0.00000 -0.00004 -0.00004 0.00008 -0.00008 -0.00015 0.00014 -0.00001 0.00020 -0.00010 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00006 -0.00008 -0.00002 -0.00004 0.00006 -0.00004 0.00004 -0.00001 -0.00036 -0.00066 -0.00047 -0.00067 -0.00097 -0.00078 0.00019 -0.00021 0.00046 0.00006 -0.00038 -0.00078 -0.00065 -0.00106 -0.00066 0.00029 0.00077 0.00118 -0.00037 -0.00034 -0.00040 0.00002 0.00006 0.00000 -0.00028 -0.00024 -0.00030 -0.00147 -0.00152 -0.00128 -0.00182 -0.00188 -0.00163 -0.00159 -0.00164 -0.00140 0.00001 -0.00033 0.00040 0.00006 0.00020 0.00044 -0.00020 0.00003 0.00003 -0.00099 0.00039 -0.00064 -0.00006 0.00005 -0.00042 -0.00031 0.00033 0.00022 0.00130 0.00119 0.00032 0.00079 0.00010 0.00057 0.00018 0.00022 0.00006 0.00010 -0.00030 -0.00034 -0.00077 -0.00081 0.00060 0.00043 0.00029 0.00107 0.00090 0.00077 0.00019 0.00012 0.00029 0.00022 -0.00012 -0.00019 -0.00024 -0.00031 -0.00017 -0.00015 -0.00010 -0.00008 0.00007 -0.00001 0.00013 0.00006 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00006 0.00010 0.00013 2.66088 2.38660 2.84707 2.65956 2.72131 2.52516 2.65785 2.92109 2.91953 2.08710 2.72326 2.69635 2.76205 2.69302 2.81999 2.65999 2.06477 2.08866 2.08242 2.08836 2.08788 2.08864 2.07835 2.64336 2.06691 2.69641 2.86666 2.68764 2.68759 2.07047 2.08420 2.08979 2.09088 2.66081 2.06679 2.66607 2.06754 2.65834 2.06652 2.65580 2.06660 2.11305 2.07001 2.09031 2.11832 1.93825 1.95284 1.83587 1.96709 1.90705 1.85558 2.06653 2.13979 2.07636 2.04123 2.07337 2.16838 2.11801 2.01931 2.14580 2.11840 2.10182 2.06209 2.11189 2.13402 2.03581 1.91707 1.91676 1.94425 1.89803 1.89041 1.89649 1.93610 1.89432 1.94652 1.88644 1.89872 1.90049 2.11682 2.07431 2.09167 2.08060 2.10743 2.09488 2.06924 2.13528 2.07664 2.09935 2.09734 2.08639 1.95335 1.93960 1.93540 1.88397 1.88152 1.86655 2.11154 2.06381 2.10775 2.10842 2.09608 2.07775 2.06164 2.12505 2.09647 2.06308 2.12411 2.09593 2.07053 2.06796 2.14466 -1.64360 2.42478 0.41744 1.34752 -0.86729 -2.87462 -3.01123 0.16507 0.28257 -2.82432 -0.26567 2.81909 2.72746 -0.47096 0.05589 -3.07420 -2.90085 0.29836 3.05864 -1.13789 0.96408 -1.01758 1.06907 -3.11214 1.04122 3.12788 -1.05333 -0.90286 -2.97293 1.21661 -3.10199 1.11112 -0.98251 1.09237 -0.97770 -3.07134 0.06980 -3.05083 -3.10521 0.05735 3.07972 -0.01634 -0.02699 -3.12305 -0.24629 2.88294 2.87308 -0.28087 -0.04716 3.06453 3.11704 -0.05446 -0.57503 2.49733 2.57828 -0.63255 -0.01510 -3.13128 3.08196 -0.03422 0.00507 3.13145 -3.10633 0.02005 0.02647 -3.10001 -3.14034 0.01636 0.03399 2.14177 -2.06773 -3.08198 -0.97421 1.09948 3.10407 -0.02426 0.02934 -3.09899 -3.08967 0.00482 -0.01760 3.07690 -0.01709 3.13045 3.11090 -0.02474 -0.00574 3.12347 -3.10072 0.02849 -3.13944 -0.00740 -0.00369 3.12834 -3.13243 0.01871 0.02134 -3.11070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000024 0.004630 0.000913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.639606e-07 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 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 10 5 6 10 8 10 11 12 23 7 9 8 13 15 14 24 25 26 27 28 29 30 16 31 16 17 18 19 32 33 34 35 20 36 21 37 22 38 22 39 1.4081 1.2629 1.5066 1.4073 1.4399 1.3363 1.4067 1.5457 1.545 1.1045 1.441 1.4269 1.4616 1.4251 1.4923 1.4075 1.0927 1.1053 1.102 1.1051 1.1049 1.1053 1.0998 1.3988 1.0938 1.427 1.517 1.4222 1.4222 1.0956 1.1029 1.1058 1.1064 1.408 1.0937 1.4108 1.0941 1.4067 1.0935 1.4054 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 8 3 3 3 11 11 12 3 3 7 6 6 8 4 4 7 6 6 14 2 2 3 5 5 5 25 25 26 5 5 5 28 28 29 7 7 16 9 9 16 8 8 18 13 13 14 14 14 14 33 33 34 15 15 20 15 15 21 18 18 22 19 19 22 1 1 20 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 10 10 10 11 12 23 12 23 23 7 9 9 8 13 13 7 15 15 14 24 24 3 4 4 25 26 27 26 27 27 28 29 30 29 30 30 16 31 31 16 17 17 18 19 19 14 32 32 33 34 35 34 35 35 20 36 36 21 37 37 22 38 38 22 39 39 20 21 21 121.0643 118.5923 119.783 121.3645 111.0467 111.878 105.1923 112.7037 109.2714 106.3289 118.4037 122.5919 118.9745 116.9567 118.7977 124.2333 121.3563 115.7014 122.9394 121.3702 120.4223 118.1584 121.0014 122.2681 116.6478 109.8411 109.8296 111.3981 108.7431 108.3107 108.6595 110.9324 108.5336 111.5313 108.0832 108.777 108.901 121.2767 118.8488 119.8522 119.2101 120.7595 120.0149 118.5655 122.3357 118.9827 120.2861 120.1713 119.5369 111.923 111.1395 110.882 107.9443 107.7915 106.9512 120.9835 118.2466 120.7654 120.802 120.0964 119.0477 118.1223 121.7529 120.1239 118.207 121.7047 120.0846 118.6346 118.4831 122.8801 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 5 5 10 10 5 5 6 6 10 10 8 8 3 3 3 12 12 12 23 23 23 3 3 3 11 11 11 23 23 23 3 3 9 9 3 3 7 7 6 6 13 13 6 6 8 8 4 4 7 7 6 6 24 24 7 7 31 31 9 9 17 17 9 9 9 16 16 16 8 8 19 19 8 8 18 18 15 15 36 36 15 15 37 37 18 18 38 38 19 19 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 5 5 5 6 6 6 6 10 10 10 10 8 8 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 9 9 9 9 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 12 23 11 12 23 7 9 7 9 2 4 2 4 7 15 2 3 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 8 13 8 13 14 24 14 24 4 15 4 15 16 31 16 31 18 19 18 19 16 17 16 17 14 32 14 32 13 32 13 32 33 34 35 33 34 35 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 1 21 1 21 1 20 1 -94.1505 138.9676 23.9444 77.2458 -49.6362 -164.6593 -172.5416 9.4695 16.1634 -161.8255 -15.1999 161.567 156.3095 -26.9236 3.2398 -176.1554 -166.2504 17.027 175.2683 -65.177 55.2605 -58.3046 61.2501 -178.3125 59.6738 179.2285 -60.334 -51.6458 -170.2492 69.7804 -177.6264 63.7702 -56.2002 62.6791 -55.9244 -175.8947 3.9985 -174.7812 -177.9382 3.282 176.4432 -0.9613 -1.5347 -178.9392 -14.1135 165.2372 164.5931 -16.0562 -2.6986 175.5818 178.617 -3.1026 -32.9655 143.074 147.6499 -36.3106 -0.8834 -179.4544 176.578 -1.9929 0.2804 179.4066 -177.983 1.1431 1.5341 -177.5976 -179.8841 0.9842 1.9135 122.6897 -118.4888 -176.646 -55.8698 62.9516 177.8392 -1.3969 1.6644 -177.5716 -177.0182 0.2871 -0.9946 176.3107 -0.9695 179.3704 178.2473 -1.4128 -0.3326 178.9621 -177.6658 1.6289 -179.8777 -0.4236 -0.2118 179.2422 -179.4766 1.0686 1.2169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.2038031999998 AuxInfo=1/0/N:11,12,17,16,18,19,20,21,13,9,5,14,15,22,7,6,8,10,1,4,3,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:39FO1NN2CC3C3C3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s4s7;s6;s2s3s4;s5;s5;s7;s9;s8;s13s14;s14;s15;s15;s18;s19;s1s20s21;s5;s9;s11;s11;s11;s12;s12;s12;s13;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.410664 0.000000 8.343610 2.304379 0.000000 6.285379 2.257556 2.402163 0.000000 9.801578 2.785177 1.460835 3.738819 0.000000 7.831543 3.592131 1.424132 2.808005 2.490138 0.000000 6.475145 4.052231 2.429219 2.432602 3.762540 1.397533 0.000000 5.596277 3.442063 2.749647 1.294870 4.209888 2.447261 1.476286 0.000000 8.819645 4.781258 2.479404 4.211497 2.895682 1.403767 2.409366 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3.069428 4.006211 3.911316 2.150914 6.009675 3.425895 2.720596 7.153226 6.438354 8.435773 7.836895 8.698734 1.937501 0.000000 11.851711 4.028465 3.468810 5.598236 2.184194 4.318478 5.671842 6.182739 4.290947 4.228949 1.105273 2.809161 6.684792 5.576038 7.667468 6.653470 6.109683 8.378232 8.561581 9.778203 9.937933 10.449792 2.509250 3.541733 0.000000 10.682110 2.542898 2.807553 4.362384 2.181587 3.881317 4.967311 5.152958 4.364416 3.002425 1.101974 2.830936 6.129333 5.664857 6.583363 6.426609 6.543740 7.066607 7.677209 8.466232 8.987256 9.299963 3.088675 4.021381 1.794077 0.000000 10.800748 3.732781 2.754430 4.783468 2.203879 3.209080 4.452159 5.131456 3.138253 3.591535 1.105114 3.535527 5.310348 4.296882 6.606426 5.255976 4.950651 7.346065 7.506832 8.744596 8.884192 9.396947 2.536902 2.633712 1.791756 1.793010 0.000000 9.654000 3.345169 2.735755 4.075730 2.197113 3.777093 4.710036 4.711054 4.446214 3.167294 3.531518 1.104871 5.959785 5.738478 5.893870 6.391887 6.736277 6.669431 6.543149 7.886753 7.775148 8.346985 2.499544 4.280366 3.831953 3.827170 4.378908 0.000000 11.262231 3.896403 3.461294 5.288692 2.166562 4.559266 5.780193 5.990507 4.879290 4.063894 2.832855 1.105251 6.975608 6.243001 7.325117 7.175229 6.980050 8.065644 8.070481 9.364000 9.365393 9.919165 2.418024 4.331659 2.620212 3.226261 3.827213 1.788969 0.000000 10.128944 2.317705 2.883148 4.037935 2.200837 4.255230 5.207949 5.026910 5.048168 2.825597 2.816910 1.099814 6.570346 6.436908 6.289285 7.090169 7.470780 6.783259 7.246286 8.075827 8.468374 8.805513 3.071939 4.817354 3.128417 2.630167 3.845367 1.792376 1.794074 0.000000 5.723738 6.056822 4.614082 4.088843 5.968469 3.454181 2.175209 2.786989 3.912652 4.859390 6.701564 7.007972 1.093773 3.441776 2.778446 2.162421 4.711132 3.919768 2.594719 4.675514 3.636183 4.523903 5.956253 5.003842 7.683163 6.988845 6.277749 6.787409 7.916185 7.370953 0.000000 8.030774 7.328449 5.346632 5.865689 6.289287 3.942143 3.452616 4.715289 3.435378 6.149900 6.859306 7.562054 2.167380 2.185934 5.146713 1.095641 2.749730 6.365679 4.859133 7.167593 5.867616 6.919392 5.897258 4.324138 7.637883 7.455008 6.202051 7.451181 8.225871 8.184289 2.493957 0.000000 11.150170 7.232008 5.017891 6.900745 4.974943 4.080397 4.901122 6.323966 2.655401 6.364092 5.202911 6.292395 4.632561 2.183341 7.436704 3.475789 1.102934 8.684967 7.544179 9.832256 8.837718 9.865667 4.160710 2.367894 5.473875 6.174480 4.517149 6.480258 6.463199 7.160232 5.596531 3.822199 0.000000 10.622000 7.822962 5.706425 7.127482 6.052336 4.517845 4.882855 6.328204 3.289482 6.858954 6.205324 7.480387 4.171466 2.175778 7.225699 2.841699 1.105842 8.421381 7.241357 9.451502 8.416106 9.415813 5.435981 3.505810 6.678814 7.017882 5.354568 7.647924 7.831952 8.228960 4.914517 2.751221 1.786306 0.000000 10.409707 8.012603 5.702637 7.168641 5.993451 4.501594 4.875662 6.311421 3.263046 6.957782 6.529850 7.215896 4.198987 2.172994 7.135676 2.885348 1.106439 8.474786 6.912809 9.445587 8.067441 9.232679 5.181807 3.481642 6.940209 7.441552 5.913529 7.158076 7.521954 8.101788 4.970221 2.843832 1.785056 1.777796 0.000000 4.595485 4.307022 4.898168 2.535697 6.278840 4.994884 4.031683 2.676163 6.331206 3.801579 6.877329 6.646750 4.787663 6.831168 2.165934 6.150698 8.332966 1.093699 3.432590 2.180424 3.927174 3.416584 6.965440 7.152880 7.938182 6.480348 6.950707 6.488522 7.748154 6.318502 4.523215 6.862109 8.852759 8.664344 8.856636 0.000000 4.578414 6.175971 4.923294 3.970383 6.249576 4.105301 2.894682 2.786827 4.857886 4.985794 7.380086 6.836691 2.697407 4.727556 2.186383 3.755415 6.026786 3.445267 1.094090 3.930003 2.164800 3.407162 6.240562 5.867320 8.308626 7.640893 7.284017 6.276656 7.780379 7.191591 2.324912 4.185419 6.793362 6.550187 6.030621 4.337666 0.000000 2.646280 6.774136 7.255002 4.897356 8.669833 7.157218 5.954667 4.695403 8.409982 6.251003 9.381553 8.949017 6.309141 8.653361 3.463204 7.687312 10.117983 2.190677 3.929944 1.093547 3.451146 2.172275 9.259601 9.338569 10.438951 9.017613 9.430476 8.616844 10.052431 8.647084 5.662546 8.153713 10.796891 10.396471 10.472049 2.543112 5.023114 0.000000 2.641332 8.070505 7.249044 5.752883 8.623829 6.546643 5.234393 4.741801 7.345070 7.012743 9.733194 9.063902 4.903092 7.094861 3.463457 5.935160 8.306985 3.927150 2.192725 3.450997 1.093596 2.170697 8.702104 8.373299 10.699281 9.862556 9.657960 8.430294 10.049460 9.277914 4.118119 6.068142 9.166838 8.701326 8.206671 5.020176 2.517048 4.337815 0.000000 0.4425430 0.1681517 0.1283137 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= 245 245 245 245 245 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11996 LenP2D= 38242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.30D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 244 244 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -978.984297082521 -978.469883072344 0.514414010178 -978.976313932479 -0.506430860136 -979.386668573986 -0.410354641506 -979.404652963312 -0.017984389326 -979.427795181122 -0.023142217810 -979.429371712479 -0.001576531356 -979.429589588300 -0.000217875822 -979.429614120753 -0.000024532453 -979.429730184256 -0.000116063502 -979.429728347139 0.000001837117 -979.429730920381 -0.000002573242 -979.429730953055 -0.000000032673 -979.429731010610 -0.000000057556 -979.429731016886 -0.000000006276 -979.429731017154 -0.000000000268 -979.429731017199 -0.000000000045 -979.429731017177 0.000000000022 -979.429731017 18 9.760991809167e+02 -5.726031724805e+03 2.049528880767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30873224e+00 2.53559532e+00 -3.95844444e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 8 7 7 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 0.049827457 0.004959294 -0.000657992 -0.018503521 -0.043919678 0.000668149 0.011998315 0.041861267 -0.001435621 0.015642118 -0.017412403 -0.000658608 -0.007905896 -0.032180560 0.000451711 -0.026353861 -0.018752454 0.000745120 0.033936172 -0.017966679 0.001480476 -0.004164670 0.030325400 -0.000099518 -0.006030859 0.005964129 -0.000200992 -0.005256707 0.010288700 -0.000200909 -0.011965620 -0.004602924 0.013584241 -0.008999089 -0.004435409 -0.013638825 0.003614288 0.010747156 -0.000799207 -0.009602899 0.002515288 -0.001946040 -0.014577949 0.003118314 0.000696728 0.021137590 0.003843394 0.001183279 -0.003801640 0.005810224 -0.003243439 0.004107832 0.001655447 0.009408366 0.003491046 0.001275260 -0.009489142 0.009935111 0.000990536 0.013498591 0.009531416 0.000574624 -0.013592241 -0.044889899 -0.004553466 0.000543984 0.005912855 0.013168138 0.000108497 -0.006371255 -0.005366031 -0.000520243 -0.007288385 0.001617425 0.000246369 0.005658206 -0.002683713 -0.003495618 0.001747128 0.003499329 0.005479091 0.001582098 0.003630304 -0.005640841 -0.007038154 0.001108370 -0.000259434 0.005164337 -0.003072279 0.003897336 0.006716202 -0.004421501 -0.000081220 0.000399699 0.005964382 -0.000064389 -0.006991063 0.000114003 -0.001765353 -0.005594887 0.002990947 0.005342002 0.002365546 0.004562492 0.000409838 -0.003193123 -0.000741454 0.004114155 -0.003257562 -0.000806057 -0.003994082 0.004585314 0.000244935 0.004653990 0.004434307 0.000085251 -0.004728210 0.049827457 0.012186430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -979.458994323268 -979.459044402659 -0.000050079391 -979.459042803871 0.000001598788 -979.459044626054 -0.000001822183 -979.459044651264 -0.000000025210 -979.459044665277 -0.000000014012 -979.459044666378 -0.000000001101 -979.459044666442 -0.000000000064 -979.459044666407 0.000000000035 -979.459044666 9 9.746304590996e+02 -5.675033538441e+03 2.024962967269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O 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-0.37780 -0.32790 1.53259 -1.05288 -0.48861 -0.45240 0.15275 0.10573 -2.10883 0.48725 0.92386 0.10614 -1.04337 1.30666 -1.31328 1.94561 1.22340 -0.16801 -0.00109 -0.02851 -0.05541 -0.05458 0.03255 0.03030 -0.02595 -0.00770 0.14770 0.04477 -0.00774 0.00021 -0.00530 0.00061 0.03572 -0.05160 -0.00594 0.01414 0.10242 -0.00508 0.00854 0.00559 0.00135 -0.02380 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13099 0.86132 1.02617 0.91667 1.09934 1.41133 1.40514 0.34618 0.50282 0.50095 1.13251 0.85917 0.97309 0.86134 1.28241 1.06547 1.03121 0.39826 0.26819 0.36492 1.15925 0.83092 0.82260 0.76023 0.98337 0.96449 1.11355 0.17218 0.08299 0.38801 1.15973 0.83027 0.88377 0.76014 0.99795 1.06512 0.87131 0.06739 0.12022 0.26646 1.17441 0.81412 0.73720 0.55633 0.74158 0.92841 0.90097 0.05995 0.06686 0.05449 1.17438 0.81382 0.76254 0.34618 0.93706 0.84471 0.78872 -0.16002 -0.06794 0.18684 1.17425 0.81382 0.74316 0.48263 0.89337 0.91857 0.82565 -0.15429 -0.08408 0.23392 1.17443 0.81373 0.76943 0.43364 0.92915 0.89097 0.73420 -0.04050 0.07253 0.22899 1.17430 0.81395 0.74339 0.56962 0.92908 0.90504 0.80774 0.21553 0.15944 0.27053 1.17446 0.81422 0.78778 0.25548 0.86327 0.84629 0.79085 0.19866 0.11630 0.16115 1.17423 0.81433 0.72469 0.69817 0.90015 0.93708 0.87670 0.17924 0.24186 0.14382 1.17422 0.81432 0.72265 0.71171 0.92278 0.88866 0.90597 0.20398 0.16162 0.20299 1.17438 0.81392 0.75364 0.56797 0.95180 0.91374 0.74686 0.17955 0.03331 0.23010 1.17445 0.81392 0.76090 0.40478 0.91305 0.91428 0.73200 -0.21643 -0.16839 0.19475 1.17433 0.81383 0.75064 0.46435 0.89810 0.86323 0.84869 -0.11094 -0.00247 -0.03146 1.17435 0.81405 0.74621 0.57142 0.90548 0.93802 0.78346 0.02312 0.19723 0.24930 1.17418 0.81431 0.72331 0.73625 0.90643 0.90145 0.92734 0.21146 0.18868 0.22671 1.17441 0.81397 0.75653 0.56653 0.91685 0.84315 0.84084 0.03703 0.17210 0.21398 1.17439 0.81397 0.75283 0.56210 0.92203 0.84212 0.84443 0.08242 0.20539 0.16462 1.17434 0.81412 0.74964 0.55436 0.93267 0.85568 0.84484 0.10125 0.18023 0.16763 1.17434 0.81413 0.74908 0.54621 0.91818 0.85680 0.85950 0.07645 0.18850 0.19856 1.17456 0.81396 0.78366 0.33168 0.67832 0.90450 0.89317 0.01060 0.04202 0.04327 0.52160 0.27234 0.51669 0.23911 0.50946 0.27987 0.50517 0.22105 0.51127 0.26880 0.50946 0.27099 0.50985 0.27919 0.50503 0.21775 0.51511 0.21403 0.51502 0.24567 0.51133 0.26046 0.50682 0.25698 0.50634 0.25682 0.50903 0.20760 0.51551 0.21173 0.50895 0.23054 0.50947 0.23154 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 F O N N 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 -0.200918 -0.236581 -0.277572 -0.022349 -0.034320 0.373703 0.153002 -0.006560 -0.588612 -0.008453 -0.690269 -0.708908 -0.365268 0.476683 0.331689 -0.402629 -0.810128 -0.335394 -0.364297 -0.374759 -0.381742 0.324267 0.206056 0.244202 0.210670 0.273786 0.219933 0.219548 0.210957 0.277221 0.270864 0.239305 0.228212 0.236193 0.236842 0.283370 0.272762 0.260508 0.258985 0.00000 -1.27462308e+00 2.32250883e+00 -6.50746818e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2398 5.9032 -1.6540 6.9340 -123.7930 -130.0669 -129.0949 -6.1301 5.5584 1.6281 3.8587 -2.4153 -1.4433 -6.1301 5.5584 1.6281 -118.6185 85.7492 -22.6668 21.0962 2.5660 -4.0849 30.6820 -1.4804 -23.8022 -25.2820 -7751.2187 -2836.5054 -470.0271 60.1850 212.9261 -63.6427 169.9575 85.7774 113.0777 -1574.3014 -1258.2222 -573.6497 -20.4639 76.8352 25.1046 0 -979.4590447 8.227E-9 4.029E-5 2.868814,-1.7957409,-1.0730731,-4.5576098,4.1325679,1.2104333 C01 [X(C18H17F1N2O1)] -1.2746231 2.3225088 -0.6507468 @ -0.000007508 -0.000005536 0.000002843 0.000020956 -0.000006842 0.000010427 -0.000072999 0.000046088 -0.000080490 -0.000078512 0.000024143 -0.000062463 0.000019232 -0.000023373 0.000022888 -0.000086876 -0.000010136 0.000024715 0.000117101 0.000059436 0.000006690 -0.000034020 -0.000058437 0.000094264 -0.000011474 -0.000078129 -0.000015726 0.000213004 -0.000029079 0.000099582 -0.000037227 0.000014924 0.000020555 -0.000015100 0.000002890 -0.000042743 -0.000041437 -0.000036547 -0.000008740 0.000117142 0.000103579 0.000015202 0.000030212 -0.000008460 -0.000000472 -0.000077162 -0.000007091 -0.000000657 -0.000070291 -0.000041392 -0.000053135 -0.000067006 -0.000001523 -0.000025959 0.000021840 -0.000004645 -0.000003989 0.000007495 0.000000117 0.000004953 -0.000004194 0.000012952 -0.000004186 0.000011856 -0.000009786 0.000010713 0.000001880 -0.000017268 -0.000016548 0.000013009 0.000021055 -0.000002082 -0.000001898 0.000003980 -0.000007530 0.000006021 -0.000000011 -0.000011495 0.000005071 -0.000000966 -0.000001199 -0.000014084 0.000014615 -0.000004298 -0.000008588 -0.000013289 0.000007151 -0.000015214 0.000011448 0.000000493 -0.000016427 0.000010447 0.000007432 0.000014120 0.000003648 -0.000022689 0.000026138 0.000000263 0.000020543 0.000017421 0.000016630 0.000017378 0.000008101 0.000021767 0.000013843 0.000008263 -0.000011486 -0.000002592 -0.000003409 -0.000004893 -0.000009377 0.000008544 0.000002527 0.000000918 -0.000003982 -0.000001618 -0.000004217 279.2038031999998 AuxInfo=1/0/N:11,12,17,16,18,19,20,21,13,9,5,14,15,22,7,6,8,10,1,4,3,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:39FO1NN2CC3C3C3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s4s7;s6;s2s3s4;s5;s5;s7;s9;s8;s13s14;s14;s15;s15;s18;s19;s1s20s21;s5;s9;s11;s11;s11;s12;s12;s12;s13;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000038503 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H17FN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.2038031999998 0 1 AuxInfo=1/0/N:11,12,17,16,18,19,20,21,13,9,5,14,15,22,7,6,8,10,1,4,3,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:39FO1NN2CC3C3C3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s4s7;s6;s2s3s4;s5;s5;s7;s9;s8;s13s14;s14;s15;s15;s18;s19;s1s20s21;s5;s9;s11;s11;s11;s12;s12;s12;s13;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31808.inp" -scrdir="/scratch/" chk=000038503-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 000038503 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 19 16 14 14 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 18.9984033 15.9949146 14.0030740 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 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000054 0.055164 0.013865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.503440e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1695.9810402110 254 596 254 78 78 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 39 39 39 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 0 279.2038031999998 AuxInfo=1/0/N:11,12,17,16,18,19,20,21,13,9,5,14,15,22,7,6,8,10,1,4,3,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:39FO1NN2CC3C3C3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s4s7;s6;s2s3s4;s5;s5;s7;s9;s8;s13s14;s14;s15;s15;s18;s19;s1s20s21;s5;s9;s11;s11;s11;s12;s12;s12;s13;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.556648 0.000000 8.427741 2.354009 0.000000 6.356274 2.338924 2.422552 0.000000 9.870549 2.839290 1.506551 3.778900 0.000000 8.002793 3.586917 1.407324 2.829488 2.537383 0.000000 6.650032 4.069763 2.446672 2.440203 3.841011 1.440963 0.000000 5.702343 3.538079 2.775139 1.336299 4.268998 2.474285 1.461592 0.000000 9.050662 4.762053 2.485914 4.253855 2.961751 1.426859 2.470685 3.783686 0.000000 7.758549 1.262915 1.439866 1.406670 2.533613 2.463092 2.830232 2.391892 3.770963 0.000000 10.816521 3.151124 2.516280 4.574844 1.545745 3.399743 4.682078 5.145141 3.591740 3.231239 0.000000 10.193005 2.926104 2.528084 4.190882 1.544952 3.742110 4.850028 4.934739 4.329426 2.997722 2.572870 0.000000 6.581214 5.455117 3.740853 3.746535 5.003917 2.466948 1.425127 2.551633 2.819580 4.235737 5.742710 6.122911 0.000000 8.984196 5.987725 3.769208 5.109911 4.369073 2.471411 2.858380 4.318264 1.407496 4.912326 4.910202 5.711693 2.450768 0.000000 4.211514 4.731567 4.246619 2.396305 5.722902 3.859020 2.595218 1.492290 5.049073 3.721329 6.629569 6.254921 3.094305 5.313038 0.000000 7.818680 6.267380 4.252071 4.893583 5.219394 2.846861 2.461196 3.823605 2.444941 5.088741 5.843511 6.483361 1.398788 1.427004 4.483706 0.000000 10.323672 7.269084 5.027950 6.594232 5.304580 3.862845 4.375287 5.835118 2.542864 6.276951 5.661514 6.649957 3.836257 1.516960 6.799642 2.550136 0.000000 3.697993 4.958515 5.108781 2.838868 6.557007 4.968323 3.802282 2.505869 6.240104 4.228694 7.317800 6.963982 4.345246 6.575840 1.422237 5.742822 8.069786 0.000000 3.699069 5.958342 5.104857 3.637365 6.524797 4.463782 3.140352 2.553431 5.421829 4.859535 7.571795 7.054402 3.144402 5.410058 1.422209 4.401851 6.791835 2.450639 0.000000 2.420768 6.298064 6.476273 4.212979 7.921712 6.265012 5.011665 3.810541 7.479853 5.610659 8.722114 8.264646 5.318975 7.677318 2.463161 6.696282 9.135694 1.408046 2.836674 0.000000 2.417724 7.116854 6.473484 4.790787 7.894587 5.872115 4.529477 3.843228 6.810247 6.103316 8.939300 8.338776 4.391357 6.703147 2.463334 5.586375 8.025937 2.834054 1.410819 2.469924 0.000000 1.408107 7.228742 7.025246 4.985576 8.476026 6.608156 5.267831 4.294336 7.688666 6.382716 9.413838 8.846685 5.301500 7.697034 2.803422 6.595138 9.082350 2.414271 2.416578 1.406720 1.405388 0.000000 10.210480 3.893922 2.088450 4.460056 1.104458 2.569431 3.965115 4.678113 2.504719 3.392499 2.176248 2.136863 4.919151 3.845204 6.095464 4.880067 4.585341 7.100770 6.692264 8.426933 8.082937 8.823966 0.000000 10.072194 4.937594 2.749063 4.911694 2.625550 2.192882 3.467653 4.664503 1.092651 4.148857 3.069427 4.006211 3.911316 2.150915 6.009675 3.425895 2.720595 7.153226 6.438355 8.435772 7.836895 8.698734 1.937501 0.000000 11.851710 4.028464 3.468809 5.598237 2.184194 4.318478 5.671842 6.182739 4.290948 4.228949 1.105272 2.809161 6.684792 5.576038 7.667467 6.653471 6.109683 8.378231 8.561581 9.778202 9.937932 10.449792 2.509250 3.541733 0.000000 10.682111 2.542898 2.807553 4.362385 2.181588 3.881318 4.967312 5.152959 4.364417 3.002425 1.101975 2.830936 6.129333 5.664858 6.583363 6.426610 6.543740 7.066607 7.677209 8.466232 8.987256 9.299963 3.088675 4.021381 1.794077 0.000000 10.800748 3.732781 2.754430 4.783468 2.203879 3.209080 4.452158 5.131456 3.138252 3.591535 1.105114 3.535527 5.310348 4.296882 6.606426 5.255976 4.950650 7.346064 7.506832 8.744596 8.884191 9.396947 2.536901 2.633712 1.791756 1.793011 0.000000 9.654000 3.345170 2.735755 4.075731 2.197112 3.777093 4.710036 4.711054 4.446214 3.167295 3.531518 1.104871 5.959785 5.738477 5.893870 6.391887 6.736277 6.669431 6.543149 7.886753 7.775148 8.346985 2.499544 4.280366 3.831952 3.827170 4.378907 0.000000 11.262231 3.896403 3.461294 5.288693 2.166562 4.559266 5.780193 5.990507 4.879291 4.063894 2.832855 1.105251 6.975608 6.243001 7.325117 7.175229 6.980050 8.065644 8.070481 9.364000 9.365393 9.919165 2.418024 4.331659 2.620212 3.226261 3.827213 1.788969 0.000000 10.128944 2.317705 2.883148 4.037936 2.200837 4.255230 5.207949 5.026910 5.048169 2.825598 2.816911 1.099815 6.570346 6.436909 6.289286 7.090169 7.470780 6.783259 7.246286 8.075827 8.468375 8.805514 3.071940 4.817354 3.128417 2.630168 3.845367 1.792377 1.794074 0.000000 5.723738 6.056822 4.614082 4.088843 5.968469 3.454180 2.175209 2.786988 3.912652 4.859389 6.701563 7.007972 1.093773 3.441775 2.778445 2.162421 4.711132 3.919768 2.594720 4.675513 3.636183 4.523902 5.956253 5.003841 7.683162 6.988845 6.277748 6.787408 7.916185 7.370953 0.000000 8.030774 7.328450 5.346633 5.865689 6.289287 3.942144 3.452617 4.715289 3.435378 6.149900 6.859306 7.562054 2.167380 2.185935 5.146713 1.095641 2.749731 6.365679 4.859133 7.167593 5.867616 6.919391 5.897259 4.324138 7.637884 7.455009 6.202051 7.451181 8.225872 8.184290 2.493957 0.000000 11.150171 7.232008 5.017891 6.900746 4.974943 4.080398 4.901122 6.323966 2.655401 6.364092 5.202911 6.292395 4.632561 2.183341 7.436704 3.475789 1.102934 8.684967 7.544180 9.832256 8.837717 9.865666 4.160710 2.367894 5.473875 6.174481 4.517149 6.480258 6.463200 7.160233 5.596531 3.822199 0.000000 10.622000 7.822962 5.706425 7.127482 6.052335 4.517845 4.882855 6.328204 3.289481 6.858954 6.205323 7.480387 4.171466 2.175778 7.225698 2.841699 1.105841 8.421381 7.241357 9.451501 8.416106 9.415812 5.435980 3.505810 6.678814 7.017882 5.354567 7.647923 7.831952 8.228960 4.914517 2.751221 1.786306 0.000000 10.409707 8.012603 5.702637 7.168641 5.993451 4.501594 4.875662 6.311421 3.263046 6.957782 6.529850 7.215896 4.198987 2.172994 7.135676 2.885348 1.106439 8.474786 6.912810 9.445587 8.067441 9.232679 5.181807 3.481642 6.940209 7.441552 5.913528 7.158076 7.521954 8.101788 4.970221 2.843832 1.785056 1.777796 0.000000 4.595485 4.307022 4.898168 2.535696 6.278840 4.994884 4.031683 2.676163 6.331206 3.801578 6.877329 6.646750 4.787663 6.831168 2.165934 6.150698 8.332966 1.093699 3.432590 2.180424 3.927174 3.416585 6.965440 7.152880 7.938182 6.480348 6.950706 6.488522 7.748154 6.318502 4.523215 6.862110 8.852760 8.664344 8.856636 0.000000 4.578414 6.175971 4.923295 3.970382 6.249576 4.105300 2.894682 2.786827 4.857885 4.985793 7.380086 6.836691 2.697407 4.727556 2.186383 3.755414 6.026786 3.445267 1.094090 3.930003 2.164800 3.407161 6.240562 5.867320 8.308626 7.640894 7.284016 6.276656 7.780379 7.191591 2.324912 4.185418 6.793362 6.550187 6.030621 4.337666 0.000000 2.646279 6.774137 7.255002 4.897356 8.669833 7.157218 5.954667 4.695403 8.409982 6.251002 9.381553 8.949017 6.309141 8.653361 3.463204 7.687311 10.117983 2.190677 3.929944 1.093547 3.451146 2.172275 9.259601 9.338569 10.438951 9.017613 9.430476 8.616844 10.052431 8.647084 5.662546 8.153713 10.796891 10.396471 10.472049 2.543112 5.023114 0.000000 2.641332 8.070505 7.249044 5.752883 8.623829 6.546643 5.234393 4.741801 7.345070 7.012743 9.733195 9.063902 4.903092 7.094861 3.463457 5.935159 8.306985 3.927150 2.192725 3.450997 1.093596 2.170696 8.702105 8.373299 10.699280 9.862556 9.657960 8.430294 10.049461 9.277915 4.118120 6.068142 9.166838 8.701326 8.206671 5.020176 2.517049 4.337814 0.000000 C18H17FN2O 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 0 279.2038031999998 AuxInfo=1/0/N:11,12,17,16,18,19,20,21,13,9,5,14,15,22,7,6,8,10,1,4,3,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:39FO1NN2CC3C3C3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s4s7;s6;s2s3s4;s5;s5;s7;s9;s8;s13s14;s14;s15;s15;s18;s19;s1s20s21;s5;s9;s11;s11;s11;s12;s12;s12;s13;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4425430 0.1681517 0.1283137 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= 13861 NPrTT= 71389 LenC2= 11996 LenP2D= 38242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.30D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 244 244 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -979.044386593914 -978.571386206202 0.473000387712 -979.038922668520 -0.467536462317 -979.437906114652 -0.398983446133 -979.441924652295 -0.004018537643 -979.457130836918 -0.015206184623 -979.458756866372 -0.001626029454 -979.458912971700 -0.000156105328 -979.458937588779 -0.000024617079 -979.458940418115 -0.000002829336 -979.459000883823 -0.000060465707 -979.458997511363 0.000003372459 -979.459001552730 -0.000004041367 -979.459001532507 0.000000020224 -979.459001609373 -0.000000076866 -979.459001619759 -0.000000010386 -979.459001619935 -0.000000000176 -979.459001619973 -0.000000000038 -979.459001620005 -0.000000000032 -979.459001620 19 9.746306812154e+02 -5.675034023119e+03 2.024963300073e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712465. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 7.51D+02 1.16D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.77D+02 2.86D+00. 117 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 8.44D-01 8.20D-02. 117 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 4.47D-04 2.31D-03. 86 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 8.83D-08 2.23D-05. 13 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.02D-11 2.52D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.70D-15 6.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.87D-15 Solved reduced A of dimension 570 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.879 2.220 252.963 3.000 14.368 121.787 548.134 -14.153 570.892 8.561 63.143 212.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3875.300S Sat May 6 02:59:54 2017 -24.28041 -18.73311 -14.05881 -14.00303 -10.02035 -10.00124 -9.97877 -9.97519 -9.95573 -9.94285 -9.93764 -9.93402 -9.93156 -9.92917 -9.92879 -9.92631 -9.92452 -9.92426 -9.91974 -9.91070 -9.88916 -9.88571 -1.10889 -0.96242 -0.89056 -0.85233 -0.80064 -0.79666 -0.73292 -0.72517 -0.70260 -0.70063 -0.68785 -0.65390 -0.62402 -0.61156 -0.58811 -0.58054 -0.57388 -0.55367 -0.53121 -0.50802 -0.49289 -0.47918 -0.46570 -0.45022 -0.44087 -0.42685 -0.41803 -0.41690 -0.40999 -0.40225 -0.39859 -0.39628 -0.39373 -0.39073 -0.36894 -0.36797 -0.35913 -0.35036 -0.34901 -0.34635 -0.34455 -0.33796 -0.33363 -0.33125 -0.31637 -0.31461 -0.31060 -0.30505 -0.29244 -0.27541 -0.24869 -0.24049 -0.22811 -0.22293 -0.20768 -0.20188 -0.10683 -0.06122 -0.05582 -0.05392 -0.02377 0.02081 0.04369 0.06523 0.07497 0.08256 0.08639 0.09866 0.10030 0.10443 0.10982 0.11402 0.11528 0.12787 0.13641 0.13800 0.14173 0.14319 0.14961 0.15272 0.15654 0.16050 0.16512 0.16790 0.17204 0.18080 0.18851 0.19660 0.20146 0.20662 0.21239 0.21431 0.21979 0.22797 0.23424 0.23725 0.24070 0.25063 0.25632 0.26712 0.26927 0.28441 0.28636 0.28873 0.29233 0.29438 0.30124 0.30642 0.31346 0.32526 0.32684 0.33257 0.33754 0.34094 0.34609 0.35283 0.35675 0.36279 0.36541 0.36904 0.37184 0.37510 0.38830 0.39072 0.39199 0.39727 0.40137 0.40658 0.41323 0.41831 0.42411 0.42704 0.44106 0.44757 0.45618 0.46282 0.47060 0.48039 0.48703 0.50103 0.50723 0.51328 0.52352 0.54174 0.54591 0.55806 0.57609 0.58491 0.59067 0.60678 0.61454 0.62464 0.64187 0.64353 0.65996 0.68863 0.69285 0.70754 0.71016 0.72857 0.76943 0.77650 0.79621 0.82360 0.83482 0.86168 0.86721 0.87557 0.88905 0.89217 0.90732 0.91844 0.92558 0.94195 0.94900 0.95535 0.96161 0.96721 0.97423 0.99886 1.00887 1.01934 1.03346 1.04339 1.05938 1.06351 1.08173 1.09500 1.10014 1.11072 1.13111 1.14403 1.17232 1.17648 1.18527 1.20081 1.21007 1.21924 1.23737 1.26922 1.28899 1.30914 1.33908 1.35976 1.44494 1.45353 1.46343 1.54505 1.72808 1.92401 22.25481 22.39041 22.43709 22.49967 22.51749 22.54474 22.55070 22.56766 22.60299 22.62472 22.63096 22.63975 22.67229 22.68148 22.70500 22.71823 22.76108 22.78363 31.52167 31.55124 41.57738 52.98336 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 F O N N 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 -0.200918 -0.236637 -0.277751 -0.022375 -0.033893 0.373943 0.153113 -0.006379 -0.588758 -0.008553 -0.690365 -0.709058 -0.365510 0.476777 0.331603 -0.402574 -0.810146 -0.335370 -0.364292 -0.374770 -0.381722 0.324286 0.206017 0.244204 0.210649 0.273774 0.219946 0.219550 0.210947 0.277202 0.270919 0.239260 0.228219 0.236187 0.236834 0.283372 0.272783 0.260509 0.258980 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 F O N N C C C C C C C C C C C C C C C C C C -0.200918 -0.236637 -0.277751 -0.022375 0.172124 0.373943 0.153113 -0.006379 -0.344555 -0.008553 0.014005 -0.001359 -0.094591 0.476777 0.331603 -0.163314 -0.108907 -0.051998 -0.091509 -0.114261 -0.122742 0.324286 0.00000 1.31559169e+00 2.34836225e+00 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