Gaussian 09 GINC-KIMIK2028 CBGUSER 000211749 EM64L-G09RevD.01 19-Nov-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 240.17269999999985 0 1 AuxInfo=1/0/N:19,18,17,15,16,13,14,12,11,7,8,9,5,6,10,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35OON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;;s2s7;s3s4s8;s6;s9s11;s8;s8;s13;s14;s15s16;s1;s2;s7;s11;s12;s13;s14;s15;s16;s17;s4;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12660.inp" -scrdir="/scratch/" chk=000211749.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211749 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 8 9 11 11 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 6 18 9 19 5 10 10 28 29 6 7 11 9 20 10 13 14 12 12 21 22 15 23 16 24 17 25 17 26 27 30 31 32 33 34 35 1.3981 1.4526 1.3773 1.4477 1.4149 1.3062 1.4134 1.0201 1.0096 1.4254 1.3997 1.3936 1.4084 1.0905 1.496 1.402 1.4027 1.4013 1.398 1.0898 1.0832 1.3978 1.0904 1.3971 1.0906 1.3985 1.0889 1.3992 1.089 1.0891 1.0933 1.0944 1.0939 1.0936 1.0936 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 5 10 10 28 3 3 6 1 1 5 5 5 9 10 10 13 2 2 7 3 3 4 6 6 12 9 9 11 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 1 1 1 30 30 31 2 2 2 33 33 34 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 10 28 29 29 6 7 7 5 11 11 9 20 20 13 14 14 7 12 12 4 8 8 12 21 21 11 22 22 15 23 23 16 24 24 17 25 25 17 26 26 16 27 27 30 31 32 31 32 32 33 34 35 34 35 35 113.4718 117.9033 126.1666 116.8011 117.6049 112.608 124.3258 117.4504 118.0219 120.0638 117.8336 121.9242 119.3043 120.7302 119.9627 119.6902 119.986 120.3215 112.2339 125.3098 122.4563 126.9864 117.5924 115.1923 119.97 119.3714 120.6523 118.3119 121.779 119.9091 119.6589 119.9221 120.4098 119.6453 120.1065 120.2433 120.1355 119.8263 120.0364 120.1502 119.8393 120.0095 120.0794 119.973 119.9462 109.6912 102.52 110.2103 111.2918 111.0655 111.7433 110.3642 110.3568 101.7022 112.0009 110.9876 110.979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 6 6 6 19 19 9 9 9 10 10 5 5 28 28 29 29 3 3 7 7 3 3 6 6 1 1 5 5 5 5 20 20 13 13 14 14 10 10 14 14 10 10 13 13 2 2 7 7 6 6 21 21 8 8 23 23 8 8 24 24 13 13 25 25 14 14 26 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 18 18 18 9 9 19 19 19 5 5 10 10 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 11 30 31 32 7 12 33 34 35 6 7 4 8 3 8 3 8 1 11 1 11 9 20 9 20 12 21 12 21 2 12 2 12 3 4 3 4 15 23 15 23 16 24 16 24 11 22 11 22 9 22 9 22 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 27 -86.2014 98.5597 -62.7026 178.9682 59.8825 -179.8732 0.0387 62.1007 -62.228 179.9429 -52.2374 133.0406 -6.6042 179.1861 25.8626 -159.8082 164.4672 -21.2035 11.4906 -173.4704 -173.8152 1.2238 174.4489 -4.9401 -0.6144 179.9966 173.8877 -5.2088 -1.2572 179.6463 179.9816 0.0667 -0.6246 179.4605 -55.3228 129.7866 124.1292 -50.7614 -179.4582 1.6355 1.0916 -177.8147 179.589 -1.2118 -0.9625 178.2367 -179.9795 0.0187 -0.0761 179.9221 0.6588 -179.3394 179.7436 -0.2546 -0.4581 -179.9715 178.4427 -1.0706 0.1995 179.8383 -178.9986 0.6402 -0.2997 -179.8845 179.2126 -0.3722 0.4299 -179.9852 -179.2083 0.3766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9306 LenP2D= 30026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.29D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00481 0.00810 0.00997 0.01235 0.01460 0.01589 0.01738 0.01827 0.01892 0.01938 0.01986 0.02017 0.02034 0.02047 0.02081 0.02083 0.02102 0.02105 0.02107 0.02111 0.02120 0.02124 0.02145 0.02184 0.02277 0.02406 0.03640 0.09922 0.10141 0.10313 0.10585 0.10619 0.14356 0.15664 0.15719 0.15943 0.15989 0.15999 0.16001 0.16001 0.16002 0.16005 0.16016 0.16039 0.16058 0.16121 0.16241 0.17031 0.21985 0.22027 0.22204 0.22660 0.23410 0.24022 0.24510 0.24800 0.24869 0.25082 0.25729 0.26742 0.29312 0.30414 0.33852 0.33918 0.34322 0.34368 0.34397 0.34429 0.34597 0.34754 0.34788 0.34830 0.34924 0.34934 0.34942 0.35653 0.36296 0.38082 0.39217 0.39763 0.41319 0.41589 0.41893 0.43008 0.43239 0.43892 0.44571 0.45438 0.45591 0.45749 0.45783 0.45988 0.46053 0.47159 0.47703 0.48959 0.51630 0.62339 0.99088 RFO step: Lambda=-3.95225844D-08. 1 2 0.00083026 0.00000044 0.00000029 0.00000016 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 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 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 2.70604 2.79736 2.66006 2.76424 2.66636 2.50227 2.61996 1.94594 1.92264 2.71609 2.68735 2.65573 2.66573 2.06550 2.83845 2.68253 2.68508 2.68176 2.66778 2.06964 2.06584 2.66329 2.06736 2.66987 2.07248 2.67607 2.07060 2.67105 2.07073 2.07076 2.08952 2.08055 2.08979 2.09371 2.09380 2.07891 1.98615 2.04671 2.22647 2.06873 2.10261 2.10497 2.22684 2.01961 2.03576 2.11437 2.05181 2.11669 2.12753 2.06873 2.08680 2.08154 2.12657 2.07507 2.00911 2.16951 2.10456 2.20431 2.04357 2.03484 2.11644 2.06020 2.10651 2.06437 2.12684 2.09192 2.10419 2.05407 2.12491 2.10350 2.09992 2.07894 2.09884 2.09096 2.09338 2.09722 2.09094 2.09498 2.08744 2.09867 2.09706 1.91561 1.85007 1.93620 1.92141 1.91528 1.92445 1.94513 1.94542 1.83568 1.91018 1.91288 1.91316 -1.32291 1.84510 -1.08445 3.12425 1.03508 3.13704 -0.00278 1.06706 -1.07274 3.13852 -0.72663 2.46449 0.05888 -3.04883 0.38914 -2.78619 -2.87743 0.23043 0.03854 -3.13045 3.13022 -0.03877 -3.13723 -0.01297 0.04826 -3.11066 3.12033 -0.01187 0.00519 -3.12701 3.11902 -0.02428 -0.00507 3.13482 0.37914 -2.73191 -2.76011 0.41202 3.13047 -0.01818 -0.01339 3.12114 -3.13038 0.05519 0.01355 -3.08407 3.12854 -0.00196 -0.01119 3.14150 0.02045 -3.13201 -3.13079 -0.00006 0.00234 -3.13617 -3.13190 0.01277 -0.00264 -3.13301 3.09550 -0.03487 0.00874 -3.13940 -3.13594 -0.00089 -0.00857 3.13956 3.12176 -0.01329 0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00006 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00010 -0.00008 -0.00001 0.00006 -0.00006 0.00000 0.00002 -0.00003 0.00001 -0.00008 0.00010 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00008 0.00008 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00008 -0.00008 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00012 0.00004 0.00004 0.00004 0.00005 -0.00010 -0.00012 0.00012 0.00012 0.00012 0.00052 0.00040 -0.00022 0.00012 -0.00002 -0.00037 -0.00028 -0.00063 -0.00027 -0.00018 -0.00015 -0.00006 0.00014 0.00010 0.00004 -0.00001 0.00013 0.00010 0.00005 0.00001 0.00000 0.00001 0.00004 0.00005 -0.00096 -0.00065 -0.00078 -0.00047 0.00010 0.00023 -0.00007 0.00005 -0.00013 -0.00035 0.00005 -0.00017 -0.00002 -0.00005 -0.00003 -0.00006 0.00000 0.00003 0.00004 0.00006 0.00003 0.00006 -0.00010 -0.00007 0.00000 -0.00009 0.00022 0.00013 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 0.00005 0.00005 0.00008 0.00005 -0.00007 0.00001 -0.00008 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00004 0.00001 0.00005 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00008 -0.00004 0.00009 0.00009 0.00003 -0.00017 0.00009 -0.00004 -0.00006 0.00002 -0.00003 0.00001 0.00005 -0.00008 0.00002 0.00009 -0.00003 -0.00006 0.00005 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00007 0.00002 0.00001 0.00016 -0.00017 0.00001 -0.00004 0.00003 0.00004 -0.00006 0.00002 -0.00005 0.00002 0.00003 0.00000 -0.00002 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00004 0.00022 0.00002 0.00036 0.00035 0.00035 -0.00046 -0.00052 0.00050 0.00052 0.00051 0.00017 0.00046 -0.00033 -0.00061 -0.00028 -0.00001 -0.00068 -0.00040 -0.00014 0.00006 -0.00043 -0.00022 -0.00005 -0.00008 0.00019 0.00017 0.00027 0.00023 0.00007 0.00003 -0.00007 -0.00001 -0.00004 0.00001 -0.00027 -0.00052 -0.00048 -0.00073 0.00005 -0.00005 0.00026 0.00016 0.00005 0.00012 -0.00017 -0.00010 -0.00009 -0.00004 -0.00015 -0.00010 0.00012 0.00007 0.00016 0.00012 -0.00013 -0.00024 -0.00003 -0.00014 -0.00005 0.00000 -0.00011 -0.00006 -0.00009 0.00002 0.00002 0.00013 0.00018 0.00007 0.00014 0.00002 0.00009 0.00005 -0.00009 0.00001 -0.00008 0.00004 -0.00002 0.00006 0.00001 0.00000 0.00006 0.00002 -0.00003 0.00001 0.00001 0.00003 0.00000 0.00006 -0.00004 0.00001 0.00002 -0.00004 0.00002 0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00014 -0.00006 0.00008 0.00008 0.00004 -0.00020 0.00019 -0.00012 -0.00007 0.00007 -0.00009 0.00002 0.00007 -0.00011 0.00004 0.00001 0.00007 -0.00008 0.00005 -0.00001 -0.00005 -0.00001 -0.00007 0.00008 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00008 -0.00010 0.00002 0.00002 0.00024 -0.00025 0.00001 -0.00004 0.00004 0.00004 -0.00006 0.00002 -0.00005 0.00003 0.00003 -0.00001 -0.00006 -0.00005 0.00005 0.00003 0.00004 -0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00005 0.00034 0.00006 0.00040 0.00039 0.00040 -0.00057 -0.00063 0.00063 0.00064 0.00062 0.00069 0.00085 -0.00056 -0.00049 -0.00031 -0.00037 -0.00096 -0.00103 -0.00041 -0.00012 -0.00058 -0.00029 0.00009 0.00002 0.00023 0.00016 0.00040 0.00032 0.00012 0.00004 -0.00007 0.00000 0.00000 0.00007 -0.00123 -0.00117 -0.00127 -0.00121 0.00015 0.00018 0.00019 0.00022 -0.00008 -0.00023 -0.00012 -0.00027 -0.00011 -0.00009 -0.00018 -0.00016 0.00012 0.00010 0.00020 0.00018 -0.00010 -0.00018 -0.00013 -0.00021 -0.00005 -0.00009 0.00011 0.00007 -0.00007 0.00004 0.00001 0.00012 0.00014 0.00003 0.00018 0.00007 2.70613 2.79740 2.65997 2.76425 2.66628 2.50230 2.61994 1.94600 1.92266 2.71609 2.68741 2.65574 2.66569 2.06551 2.83846 2.68256 2.68508 2.68183 2.66774 2.06965 2.06586 2.66325 2.06738 2.66991 2.07248 2.67608 2.07062 2.67105 2.07074 2.07076 2.08953 2.08056 2.08981 2.09372 2.09381 2.07891 1.98601 2.04666 2.22656 2.06881 2.10265 2.10478 2.22702 2.01949 2.03569 2.11444 2.05173 2.11671 2.12760 2.06862 2.08684 2.08155 2.12665 2.07498 2.00917 2.16950 2.10452 2.20430 2.04350 2.03492 2.11646 2.06015 2.10654 2.06437 2.12684 2.09192 2.10427 2.05397 2.12493 2.10352 2.10015 2.07869 2.09885 2.09092 2.09341 2.09726 2.09088 2.09500 2.08738 2.09870 2.09709 1.91560 1.85001 1.93615 1.92146 1.91531 1.92448 1.94512 1.94539 1.83564 1.91019 1.91291 1.91320 -1.32256 1.84516 -1.08404 3.12463 1.03548 3.13647 -0.00341 1.06769 -1.07209 3.13915 -0.72594 2.46534 0.05832 -3.04932 0.38884 -2.78656 -2.87839 0.22940 0.03813 -3.13057 3.12964 -0.03906 -3.13714 -0.01295 0.04849 -3.11050 3.12074 -0.01155 0.00531 -3.12697 3.11895 -0.02428 -0.00507 3.13489 0.37791 -2.73308 -2.76138 0.41082 3.13063 -0.01800 -0.01320 3.12136 -3.13046 0.05496 0.01343 -3.08434 3.12843 -0.00205 -0.01137 3.14134 0.02056 -3.13191 -3.13059 0.00012 0.00224 -3.13635 -3.13203 0.01256 -0.00269 -3.13310 3.09561 -0.03480 0.00867 -3.13936 -3.13592 -0.00077 -0.00843 3.13959 3.12195 -0.01322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.003439 0.000830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.026548e-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 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 8 9 11 11 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 6 18 9 19 5 10 10 28 29 6 7 11 9 20 10 13 14 12 12 21 22 15 23 16 24 17 25 17 26 27 30 31 32 33 34 35 1.432 1.4803 1.4076 1.4628 1.411 1.3241 1.3864 1.0297 1.0174 1.4373 1.4221 1.4053 1.4106 1.093 1.502 1.4195 1.4209 1.4191 1.4117 1.0952 1.0932 1.4094 1.094 1.4128 1.0967 1.4161 1.0957 1.4135 1.0958 1.0958 1.1057 1.101 1.1059 1.1079 1.108 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 5 10 10 28 3 3 6 1 1 5 5 5 9 10 10 13 2 2 7 3 3 4 6 6 12 9 9 11 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 1 1 1 30 30 31 2 2 2 33 33 34 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 10 28 29 29 6 7 7 5 11 11 9 20 20 13 14 14 7 12 12 4 8 8 12 21 21 11 22 22 15 23 23 16 24 24 17 25 25 17 26 26 16 27 27 30 31 32 31 32 32 33 34 35 34 35 35 113.7982 117.2681 127.5675 118.5295 120.4705 120.606 127.5883 115.715 116.6406 121.1445 117.5602 121.2776 121.8983 118.5297 119.5647 119.2635 121.8437 118.8926 115.1136 124.3037 120.5827 126.2978 117.088 116.5878 121.263 118.0405 120.6943 118.2799 121.8588 119.8583 120.5613 117.6893 121.7482 120.5219 120.3163 119.1146 120.2549 119.8033 119.9416 120.1617 119.802 120.0332 119.6013 120.245 120.1527 109.7564 106.0013 110.936 110.0889 109.7372 110.2627 111.4479 111.4642 105.1767 109.445 109.6002 109.6158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 6 6 6 19 19 9 9 9 10 10 5 5 28 28 29 29 3 3 7 7 3 3 6 6 1 1 5 5 5 5 20 20 13 13 14 14 10 10 14 14 10 10 13 13 2 2 7 7 6 6 21 21 8 8 23 23 8 8 24 24 13 13 25 25 14 14 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 18 18 18 9 9 19 19 19 5 5 10 10 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 11 30 31 32 7 12 33 34 35 6 7 4 8 3 8 3 8 1 11 1 11 9 20 9 20 12 21 12 21 2 12 2 12 3 4 3 4 15 23 15 23 16 24 16 24 11 22 11 22 9 22 9 22 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 -75.7969 105.7165 -62.1342 179.0061 59.3056 179.7391 -0.1594 61.1383 -61.4632 179.824 -41.6327 141.2048 3.3735 -174.6849 22.2963 -159.6367 -164.8645 13.2025 2.2083 -179.3615 179.3482 -2.2216 -179.7501 -0.7432 2.7651 -178.2279 178.7819 -0.68 0.2974 -179.1645 178.7065 -1.3909 -0.2905 179.6121 21.7231 -156.5271 -158.1427 23.6071 179.3628 -1.0416 -0.7674 178.8282 -179.3576 3.1621 0.7761 -176.7042 179.252 -0.1123 -0.6412 179.9944 1.1714 -179.4511 -179.3808 -0.0034 0.1342 -179.6896 -179.4447 0.7316 -0.1515 -179.5081 177.3588 -1.9977 0.5007 -179.8744 -179.6758 -0.0509 -0.4912 179.8835 178.8639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:19,18,17,15,16,13,14,12,11,7,8,9,5,6,10,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35OON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;;s2s7;s3s4s8;s6;s9s11;s8;s8;s13;s14;s15s16;s1;s2;s7;s11;s12;s13;s14;s15;s16;s17;s4;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.524119 0.000000 2.933600 4.713888 0.000000 2.853285 6.276487 2.434161 0.000000 2.445989 3.614440 1.414930 2.994409 0.000000 1.398056 4.130415 2.511629 3.261992 1.425378 0.000000 3.702811 2.312715 2.405681 4.130869 1.399747 2.421918 0.000000 4.343131 6.988669 2.398823 2.456745 3.758135 4.562112 4.717697 0.000000 4.153030 1.377283 3.697302 5.154069 2.423402 2.758959 1.408447 6.053803 0.000000 3.049448 5.820522 1.306207 1.413362 2.426843 3.148753 3.529535 1.495995 4.770246 0.000000 2.390822 3.704956 3.778024 4.506027 2.464672 1.393594 2.820532 5.936804 2.403423 4.506744 0.000000 3.675093 2.468134 4.256405 5.334298 2.845832 2.417248 2.462884 6.589776 1.401319 5.189585 1.398025 0.000000 4.799474 7.579681 3.005558 3.592734 4.361265 5.085797 5.330208 1.401952 6.642816 2.506215 6.448648 7.142826 0.000000 5.445387 7.753347 3.499397 2.996391 4.785063 5.651271 5.586048 1.402666 6.934257 2.510571 6.988610 7.562413 2.432795 0.000000 6.158657 8.803859 4.338559 4.758291 5.720608 6.483562 6.603576 2.420506 7.946968 3.789017 7.844370 8.512005 1.397831 2.801884 0.000000 6.672389 8.951484 4.691799 4.327390 6.047630 6.933737 6.809448 2.420364 8.189772 3.791272 8.291611 8.864633 2.801588 1.397144 2.423861 0.000000 6.975285 9.426800 5.031298 5.054354 6.442236 7.289270 7.252254 2.793727 8.639188 4.289708 8.666468 9.286256 2.423375 2.423519 1.398535 1.399179 0.000000 1.452550 6.322921 3.378716 3.683194 3.212305 2.383726 4.474415 4.486756 4.982328 3.529732 3.268836 4.521813 4.508012 5.756389 5.783067 6.797928 6.809096 0.000000 6.416408 1.447704 6.050802 7.472791 4.838119 5.052693 3.656335 8.368200 2.420530 7.136120 4.263358 2.867958 8.948209 9.149723 10.198213 10.373105 10.852985 7.217710 0.000000 4.606016 2.496202 2.630261 4.509503 2.169939 3.423512 1.090544 4.668356 2.169620 3.730151 3.910727 3.441327 5.280607 5.384855 6.426942 6.510651 6.969502 5.297236 3.943384 0.000000 2.598598 4.620963 4.655922 5.059061 3.443208 2.149315 3.910062 6.652803 3.401376 5.234768 1.089800 2.166944 7.117100 7.720787 8.507642 9.016420 9.364013 3.343412 4.949442 5.000388 0.000000 4.540654 2.775308 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1S|2S 1.13225 0.85948 0.93190 0.92005 1.24200 1.08672 1.12741 0.38491 0.25748 0.38664 1.13228 0.85938 0.94337 0.89230 1.00727 1.16140 1.28299 0.16348 0.36256 0.45547 1.15957 0.83048 0.86491 0.74755 0.92178 0.95866 1.09891 -0.08628 0.30942 0.28332 1.15920 0.83114 0.83110 0.75784 1.00402 1.14360 0.97153 0.18698 0.50328 0.21423 1.17435 0.81393 0.76136 0.36176 0.85988 0.90999 0.82571 -0.03990 -0.02323 0.18683 1.17433 0.81390 0.75983 0.33066 0.88899 0.83362 0.84927 -0.03261 0.04690 0.16767 1.17429 0.81400 0.74657 0.56687 0.90309 0.91925 0.82561 0.11485 0.21887 0.23246 1.17433 0.81385 0.75715 0.42763 0.88892 0.84916 0.87996 -0.08202 0.00115 -0.03135 1.17443 0.81400 0.77823 0.28874 0.90750 0.82554 0.81905 -0.11641 -0.00755 0.15788 1.17446 0.81402 0.77726 0.34908 0.92891 0.77522 0.82971 0.03081 0.19545 0.08623 1.17434 0.81400 0.74925 0.54500 0.91857 0.91097 0.80518 0.03239 0.16125 0.23419 1.17425 0.81415 0.74286 0.51803 0.94055 0.88781 0.83815 0.15314 0.06318 0.24291 1.17437 0.81398 0.75501 0.53848 0.92154 0.84222 0.85921 0.11221 0.22345 0.13904 1.17436 0.81400 0.75150 0.54530 0.90997 0.84284 0.87669 0.07512 0.18840 0.23821 1.17439 0.81411 0.75624 0.50562 0.90980 0.83751 0.87437 0.00996 0.15382 0.19324 1.17439 0.81413 0.75633 0.50479 0.91361 0.84414 0.86365 0.05991 0.18841 0.09936 1.17439 0.81415 0.75680 0.51304 0.92765 0.83112 0.85991 0.15487 0.11067 0.09328 1.17435 0.81423 0.74942 0.68143 0.93848 0.83470 0.87013 0.18404 0.12763 0.14778 1.17432 0.81428 0.75138 0.67870 0.69756 0.98127 0.97367 0.05728 0.22042 0.19135 0.50944 0.21075 0.51509 0.23961 0.51983 0.23458 0.51609 0.23679 0.51681 0.22065 0.51910 0.24948 0.51915 0.24869 0.51903 0.24819 0.48568 0.16007 0.50165 0.19541 0.51850 0.25638 0.51746 0.25715 0.51716 0.24814 0.51733 0.26187 0.51739 0.26224 0.51437 0.24272 0.1317 2.2768 1.1026 2.5331 -81.7195 -106.0347 -109.9184 -0.6168 -2.0397 -2.7757 17.5047 -6.8105 -10.6942 -0.6168 -2.0397 -2.7757 55.0540 27.9603 0.1400 -4.8899 -36.3583 -19.8119 -29.1860 9.4760 -2.2011 12.6067 -5883.5088 -1249.6205 -596.3202 11.8547 26.6663 78.9312 -126.7329 -10.2873 -121.5814 -1329.2348 -1253.5221 -324.7049 -55.9764 -27.1032 -3.3702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:19,18,17,15,16,13,14,12,11,7,8,9,5,6,10,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35OON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;;s2s7;s3s4s8;s6;s9s11;s8;s8;s13;s14;s15s16;s1;s2;s7;s11;s12;s13;s14;s15;s16;s17;s4;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.649721 0.000000 3.040814 4.769919 0.000000 2.726749 6.502511 2.418485 0.000000 2.499064 3.711332 1.410975 3.005867 0.000000 1.431972 4.217963 2.555532 3.188419 1.437295 0.000000 3.763061 2.378416 2.398837 4.263893 1.422085 2.433337 0.000000 4.538699 7.013442 2.412638 2.458128 3.774258 4.652104 4.709632 0.000000 4.244804 1.407642 3.717788 5.291276 2.476344 2.813943 1.410641 6.066098 0.000000 3.148127 5.938064 1.324142 1.386424 2.454064 3.192339 3.588657 1.502042 4.842740 0.000000 2.426472 3.753745 3.813762 4.468480 2.477544 1.405349 2.805865 6.016284 2.430076 4.552068 0.000000 3.738178 2.499405 4.290228 5.390782 2.884301 2.455041 2.457818 6.639123 1.419128 5.251687 1.411730 0.000000 5.548918 6.897753 2.836332 3.717496 4.206907 5.366671 4.776503 1.419533 6.185384 2.521063 6.645443 7.017154 0.000000 5.189761 8.372940 3.692849 2.915685 4.980778 5.626376 6.042995 1.420881 7.359847 2.554815 7.017322 7.799449 2.446031 0.000000 6.858620 8.153921 4.235430 4.886811 5.609978 6.757915 6.124322 2.456789 7.530994 3.822175 8.048356 8.409538 1.409350 2.822869 0.000000 6.574923 9.437168 4.853782 4.311909 6.214435 6.969234 7.158786 2.460498 8.524740 3.847749 8.361315 9.075608 2.824453 1.412833 2.445548 0.000000 7.305347 9.345470 5.076144 5.131011 6.482505 7.460721 7.198383 2.844635 8.604253 4.346395 8.819167 9.349432 2.450065 2.449633 1.416117 1.413461 0.000000 1.480298 6.403662 3.409054 3.401389 3.196523 2.439781 4.456775 4.636506 5.044224 3.526006 3.388323 4.624233 5.601959 5.155493 6.793863 6.434021 7.160939 0.000000 6.512505 1.462775 6.108735 7.673097 4.924866 5.120223 3.715813 8.400964 2.451103 7.246269 4.290366 2.880456 8.346976 9.733311 9.614062 10.842099 10.793485 7.301447 0.000000 4.656680 2.567876 2.575221 4.673882 2.168358 3.426319 1.093016 4.590451 2.169357 3.762900 3.898812 3.443659 4.339952 5.995082 5.588783 6.954997 6.788416 5.235494 4.026957 0.000000 2.600473 4.670892 4.698786 4.968304 3.453662 2.149784 3.900663 6.754599 3.433481 5.273919 1.095205 2.184246 7.515076 7.620735 8.907023 8.999738 9.577808 3.499924 4.972758 4.993614 0.000000 4.599673 2.799287 5.383280 6.395405 3.977338 3.439564 3.457907 7.727398 2.201528 6.329358 2.173647 1.093195 8.098233 8.875387 9.486822 10.161359 10.439280 5.466652 2.587194 4.358917 2.515049 0.000000 5.465918 5.965124 2.479927 4.003842 3.693523 5.009113 3.985609 2.157582 5.380929 2.684038 6.170649 6.351030 1.093999 3.425033 2.192186 3.918036 3.452467 5.603028 7.425605 3.399027 7.126879 7.407354 0.000000 4.844267 8.723086 4.041862 2.637861 5.160864 5.533104 6.372342 2.189713 7.596045 2.787133 6.903596 7.842349 3.444965 1.096709 3.918732 2.169488 3.436363 4.813348 10.013272 6.500053 7.365949 8.886003 4.333700 0.000000 7.688383 8.326583 4.886881 5.842248 6.190650 7.441158 6.492519 3.447024 7.871414 4.693180 8.663721 8.877466 2.172998 3.918583 1.095717 3.439134 2.180574 7.617147 9.786602 5.802719 9.583283 9.929887 2.529706 5.014370 0.000000 7.230410 10.460909 5.817434 4.972691 7.140908 7.776685 8.157694 3.450694 9.501841 4.728652 9.172385 9.973103 3.920159 2.176169 3.440175 1.095782 2.179222 7.033326 11.848989 8.007135 9.732623 11.050259 5.013637 2.491287 4.346922 0.000000 8.385498 10.312343 6.145749 6.201384 7.552631 8.549234 8.218785 3.940433 9.627642 5.442152 9.905396 10.412598 3.443195 3.442943 2.183902 2.180519 1.095801 8.190605 11.768581 7.747918 10.668649 11.501016 4.362749 4.339476 2.514963 2.512361 0.000000 1.858515 6.234399 2.693996 1.029749 2.799573 2.522957 4.114650 3.377322 4.928226 2.084777 3.703535 4.775890 4.581389 3.859387 5.816055 5.269682 6.106797 2.803297 7.277945 4.746665 4.063832 5.720011 4.728067 3.460218 6.741755 5.888037 7.182100 0.000000 3.580544 7.404041 3.306110 1.017419 3.997014 4.166227 5.199622 2.628375 6.230976 2.094732 5.398160 6.329449 3.957940 2.626135 4.925055 3.938846 4.922124 4.189208 8.573371 5.532184 5.825252 7.308475 4.449982 2.147064 5.939808 4.444720 5.933984 1.778298 0.000000 2.126139 6.320750 4.095582 4.437003 3.624383 2.727467 4.664311 5.584072 5.011908 4.461958 3.277392 4.440668 6.418298 6.183157 7.618243 7.424448 8.070636 1.105728 7.068081 5.504536 3.243377 5.147619 6.296250 5.889527 8.365665 8.042791 9.085885 3.778066 5.265210 0.000000 2.074119 7.444872 4.179871 3.580707 4.137618 3.344667 5.464189 4.939665 6.065932 3.977867 4.251661 5.571365 6.061331 5.160043 7.150486 6.407713 7.307705 1.100981 8.321403 6.224740 4.178286 6.367452 6.239019 4.612051 8.056617 6.849349 8.301275 2.995411 4.153814 1.808614 0.000000 2.141056 6.318867 2.794887 3.234348 2.956442 2.724050 4.205220 3.869988 5.038156 2.962559 3.878999 4.923432 4.710044 4.466308 5.851554 5.660369 6.266730 1.105869 7.371603 4.794869 4.246659 5.866715 4.725171 4.307817 6.637507 6.328768 7.277744 2.957835 4.038735 1.808721 1.810646 0.000000 6.502628 2.133649 6.401458 7.658482 5.155023 5.174127 4.086855 8.653427 2.774451 7.417766 4.217141 2.861991 8.727624 9.930209 10.031166 11.096032 11.145799 7.462452 1.107943 4.527820 4.769840 2.372750 7.871867 10.126260 10.278623 12.067541 12.146758 7.195654 8.506742 7.278466 8.414677 7.657819 0.000000 6.506965 2.133887 6.408213 8.007079 5.164918 5.175119 4.086075 8.781078 2.777033 7.586363 4.216081 2.868727 8.779226 10.090821 10.062749 11.228016 11.220642 7.144674 1.107990 4.522493 4.766774 2.384363 7.877446 10.324479 10.260480 12.219477 12.207203 7.529034 8.954913 6.749053 8.169338 7.270410 1.809009 0.000000 7.514139 2.047567 6.813701 8.494760 5.744098 6.100389 4.425820 9.022722 3.330034 7.973754 5.357379 3.954640 8.819122 10.392532 10.011762 11.424400 11.257499 8.273954 1.100111 4.497389 6.069247 3.680495 7.836540 10.756144 10.072786 12.460466 12.185926 8.182079 9.373554 8.055919 9.312715 8.261512 1.804308 1.804520 0.000000 0.7226074 0.1835656 0.1526829 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= 214 214 215 215 215 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9277 LenP2D= 29876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.48D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -839.730160586539 -839.815108105696 -0.084947519158 -839.967066010652 -0.151957904955 -839.596358061675 0.370707948976 -839.967646088009 -0.371288026333 -840.009263904580 -0.041617816571 -840.009747726513 -0.000483821933 -840.009807080702 -0.000059354189 -840.009809939269 -0.000002858567 -840.009771077691 0.000038861577 -840.009771060332 0.000000017360 -840.009771467208 -0.000000406877 -840.009771549158 -0.000000081950 -840.009771568261 -0.000000019103 -840.009771569130 -0.000000000869 -840.009771569228 -0.000000000098 -840.009771569245 -0.000000000016 -840.009771569 17 8.366600441037e+02 -4.645152804077e+03 1.625241885894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.18142797e-02 8.95745058e-01 4.33799537e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004068258 0.001855106 0.011099098 0.003957467 -0.012020411 -0.005307939 0.005358217 0.002415417 -0.004200847 0.003998601 0.000485983 -0.013817433 -0.011350573 0.000969080 -0.001624920 0.004945737 -0.005252438 0.003683724 0.003366438 0.003402360 -0.000121831 0.013054715 0.002476039 0.005529203 -0.011870013 -0.007283121 -0.001885435 -0.002668008 -0.001275273 0.016270398 0.001202271 0.001912961 0.000610651 0.007600532 0.000770742 -0.000688774 0.003608964 0.004231592 -0.005371879 0.000795502 -0.002024676 0.008789184 -0.001818816 0.005462714 -0.008303318 -0.006635206 -0.006919357 0.004256098 -0.010983154 -0.001905328 -0.002721673 -0.005795380 0.003315333 0.009359252 -0.005737246 -0.011569764 -0.005601760 -0.000360789 -0.000176388 -0.000975573 -0.000012734 0.002821043 0.002543857 0.007107888 0.000302121 0.000054953 0.002785880 0.001509044 -0.000611767 0.001811120 -0.001249547 0.002470552 -0.001783465 0.002442176 -0.003512938 -0.002845437 -0.003207827 0.001869283 -0.004403164 -0.000611940 -0.001434125 0.006306748 -0.000833064 -0.001371740 -0.012057638 -0.001186267 0.003751706 0.004478949 0.005895394 -0.005239797 -0.004887062 0.007897099 -0.004464583 -0.004881502 -0.000411114 -0.007228786 0.006541750 0.001432326 0.006766899 0.006869315 0.005990405 -0.002972927 0.008368349 0.000339581 0.000403189 0.016270398 0.005557983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -840.025286670646 -840.025301625457 -0.000014954811 -840.025301560751 0.000000064706 -840.025301684402 -0.000000123651 -840.025301712361 -0.000000027959 -840.025301716153 -0.000000003792 -840.025301716206 -0.000000000053 -840.025301716238 -0.000000000032 -840.025301716 8 8.358625237429e+02 -4.618860747497e+03 1.612578844860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 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 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 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13231 0.85947 0.93346 0.93321 1.24424 1.04929 1.13620 0.41033 0.25898 0.39937 1.13233 0.85936 0.94526 0.90322 0.99949 1.20713 1.22176 0.17769 0.40440 0.41797 1.15955 0.83051 0.86130 0.74776 0.91506 0.94899 1.11702 -0.07801 0.33348 0.28626 1.15910 0.83125 0.82037 0.75888 1.04617 1.14085 0.95685 0.29173 0.48562 0.17197 1.17438 0.81399 0.76030 0.36832 0.85796 0.86268 0.85819 -0.03459 0.07629 0.07416 1.17439 0.81391 0.75899 0.35885 0.88995 0.83108 0.82112 -0.03631 0.11842 0.10395 1.17432 0.81400 0.74687 0.57838 0.90051 0.86657 0.86670 0.11056 0.23608 0.22376 1.17438 0.81387 0.75628 0.46229 0.89530 0.81366 0.88905 -0.12692 0.10126 -0.08345 1.17447 0.81402 0.77592 0.31279 0.90784 0.80455 0.81715 -0.12175 0.07908 0.08109 1.17445 0.81408 0.77463 0.33616 0.92023 0.77675 0.83718 -0.00089 0.19272 0.07425 1.17437 0.81402 0.74930 0.56013 0.90935 0.85631 0.85377 0.04191 0.18132 0.20058 1.17430 0.81416 0.74338 0.53634 0.93379 0.85521 0.85325 0.14916 0.15255 0.15308 1.17440 0.81398 0.75633 0.56388 0.95102 0.78193 0.87193 0.11798 0.19294 0.13802 1.17438 0.81404 0.74976 0.55358 0.91630 0.81035 0.88551 0.03482 0.22964 0.21445 1.17442 0.81414 0.75522 0.52431 0.91389 0.79922 0.89196 -0.04778 0.22360 0.17812 1.17441 0.81414 0.75518 0.52321 0.92839 0.79903 0.87761 0.10138 0.19008 0.07723 1.17443 0.81416 0.75749 0.52459 0.93560 0.78979 0.87236 0.11935 0.17752 0.06749 1.17439 0.81429 0.74686 0.69296 0.93148 0.77692 0.91314 0.18828 0.10579 0.17619 1.17435 0.81432 0.74802 0.68504 0.69582 0.96964 0.96970 0.05964 0.21132 0.20931 0.50897 0.21897 0.51216 0.24455 0.51549 0.24303 0.50975 0.21335 0.51675 0.25849 0.51579 0.25569 0.51620 0.25784 0.51577 0.25480 0.46880 0.14086 0.49503 0.19740 0.51263 0.25833 0.51411 0.25861 0.51120 0.24118 0.51195 0.26950 0.51197 0.27013 0.51323 0.24358 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.356849 -0.268610 -0.121907 -0.662792 0.188322 0.165643 -0.517754 0.304273 0.354854 0.100434 -0.341068 -0.365224 -0.362411 -0.382826 -0.227082 -0.240661 -0.232774 -0.520294 -0.537171 0.272060 0.243296 0.241482 0.276901 0.224757 0.228517 0.225965 0.229423 0.390343 0.307566 0.229044 0.227280 0.247617 0.218553 0.217906 0.243186 0.00000 3.32406767e-02 5.99449321e-01 6.37235055e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0845 1.5236 1.6197 2.2253 -80.9991 -107.7999 -108.4505 -1.1182 -3.9324 5.3086 18.0841 -8.7167 -9.3673 -1.1182 -3.9324 5.3086 52.1193 33.5390 6.3826 2.9972 -26.2597 -13.8168 -33.8840 -5.4529 -1.1365 -11.3724 -5819.0212 -1044.7222 -900.8311 -154.0434 -35.3369 -7.8846 -325.7912 39.2591 -335.5152 -1385.9496 -1286.6569 -332.0879 7.8243 26.8273 13.3942 0 -840.0253017 7.419E-9 1.709E-5 13.4450623,-6.4806836,-6.9643788,-0.8313693,-2.9236139,3.9468379 C01 [X(C15H16N2O2)] 0.0332407 0.5994493 0.6372351 @ -0.000010450 0.000024891 0.000028512 -0.000015375 -0.000002516 0.000018307 0.000048782 -0.000016551 0.000011297 -0.000008133 -0.000008995 -0.000024410 -0.000069459 0.000012098 -0.000003402 0.000017161 -0.000028587 -0.000021924 0.000035876 0.000004589 -0.000005906 0.000040607 0.000009912 -0.000007145 -0.000011478 -0.000027654 -0.000044743 -0.000035316 -0.000003484 -0.000004968 0.000010864 -0.000007217 -0.000003263 -0.000003500 0.000020945 0.000022364 -0.000047924 -0.000006361 -0.000010998 0.000044119 0.000016199 0.000015918 0.000022601 0.000000677 0.000010542 -0.000016982 -0.000000923 -0.000019241 -0.000017951 0.000006317 0.000007820 0.000003471 0.000016270 -0.000018238 0.000002682 0.000004386 -0.000007874 -0.000009976 0.000000055 -0.000002324 0.000001568 0.000001766 0.000001340 0.000005086 -0.000002398 0.000001049 0.000011262 -0.000006216 0.000004130 -0.000019564 -0.000009350 0.000005545 0.000004023 0.000004928 -0.000005925 0.000001685 0.000001995 0.000012669 0.000000679 0.000000386 0.000002063 0.000021208 -0.000004119 0.000019418 -0.000005582 0.000012879 0.000013929 0.000007163 -0.000000606 -0.000001976 0.000004650 -0.000003992 0.000009108 -0.000001717 -0.000008084 -0.000001092 -0.000000235 -0.000004163 0.000003493 -0.000002731 0.000004575 0.000000101 -0.000007114 -0.000001651 -0.000004176 240.17269999999985 AuxInfo=1/0/N:19,18,17,15,16,13,14,12,11,7,8,9,5,6,10,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35OON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;;s2s7;s3s4s8;s6;s9s11;s8;s8;s13;s14;s15s16;s1;s2;s7;s11;s12;s13;s14;s15;s16;s17;s4;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000211749 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:19,18,17,15,16,13,14,12,11,7,8,9,5,6,10,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35OON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;;s2s7;s3s4s8;s6;s9s11;s8;s8;s13;s14;s15s16;s1;s2;s7;s11;s12;s13;s14;s15;s16;s17;s4;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32626.inp" -scrdir="/scratch/" chk=000211749-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 000211749 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000131 0.000044 0.040707 0.011310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.329667e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1330.3940661782 222 520 222 68 68 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 35 35 35 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 0 240.17269999999985 AuxInfo=1/0/N:19,18,17,15,16,13,14,12,11,7,8,9,5,6,10,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35OON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;;s2s7;s3s4s8;s6;s9s11;s8;s8;s13;s14;s15s16;s1;s2;s7;s11;s12;s13;s14;s15;s16;s17;s4;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.649722 0.000000 3.040814 4.769919 0.000000 2.726748 6.502511 2.418484 0.000000 2.499064 3.711333 1.410976 3.005867 0.000000 1.431973 4.217963 2.555531 3.188419 1.437294 0.000000 3.763061 2.378416 2.398838 4.263893 1.422085 2.433337 0.000000 4.538699 7.013443 2.412638 2.458128 3.774259 4.652104 4.709633 0.000000 4.244804 1.407643 3.717788 5.291276 2.476344 2.813942 1.410641 6.066098 0.000000 3.148127 5.938064 1.324141 1.386423 2.454065 3.192338 3.588658 1.502042 4.842740 0.000000 2.426473 3.753746 3.813762 4.468480 2.477544 1.405350 2.805866 6.016285 2.430076 4.552068 0.000000 3.738179 2.499405 4.290229 5.390782 2.884301 2.455042 2.457818 6.639124 1.419128 5.251688 1.411732 0.000000 5.548918 6.897754 2.836332 3.717496 4.206908 5.366671 4.776504 1.419533 6.185384 2.521064 6.645444 7.017155 0.000000 5.189760 8.372940 3.692848 2.915684 4.980778 5.626375 6.042995 1.420880 7.359846 2.554815 7.017322 7.799449 2.446032 0.000000 6.858620 8.153921 4.235430 4.886810 5.609979 6.757914 6.124323 2.456789 7.530994 3.822175 8.048356 8.409538 1.409350 2.822870 0.000000 6.574923 9.437168 4.853782 4.311909 6.214435 6.969234 7.158787 2.460498 8.524739 3.847749 8.361315 9.075609 2.824453 1.412834 2.445548 0.000000 7.305346 9.345470 5.076143 5.131010 6.482505 7.460720 7.198384 2.844634 8.604252 4.346395 8.819166 9.349433 2.450065 2.449633 1.416117 1.413460 0.000000 1.480298 6.403662 3.409054 3.401389 3.196523 2.439781 4.456776 4.636507 5.044223 3.526007 3.388323 4.624234 5.601960 5.155494 6.793864 6.434021 7.160939 0.000000 6.512505 1.462775 6.108735 7.673098 4.924866 5.120223 3.715813 8.400965 2.451104 7.246270 4.290366 2.880455 8.346976 9.733311 9.614062 10.842099 10.793485 7.301447 0.000000 4.656679 2.567876 2.575221 4.673881 2.168358 3.426318 1.093015 4.590451 2.169357 3.762900 3.898813 3.443659 4.339952 5.995081 5.588782 6.954996 6.788416 5.235494 4.026957 0.000000 2.600474 4.670892 4.698786 4.968305 3.453662 2.149785 3.900663 6.754599 3.433480 5.273920 1.095205 2.184245 7.515076 7.620735 8.907023 8.999739 9.577807 3.499924 4.972757 4.993614 0.000000 4.599673 2.799288 5.383280 6.395405 3.977338 3.439565 3.457907 7.727399 2.201528 6.329359 2.173648 1.093195 8.098233 8.875387 9.486822 10.161359 10.439280 5.466652 2.587194 4.358917 2.515048 0.000000 5.465918 5.965125 2.479927 4.003842 3.693523 5.009112 3.985610 2.157582 5.380929 2.684038 6.170650 6.351030 1.093998 3.425032 2.192186 3.918035 3.452467 5.603028 7.425606 3.399027 7.126879 7.407354 0.000000 4.844266 8.723086 4.041862 2.637861 5.160864 5.533103 6.372342 2.189713 7.596044 2.787133 6.903596 7.842349 3.444966 1.096709 3.918732 2.169488 3.436362 4.813348 10.013272 6.500053 7.365950 8.886003 4.333700 0.000000 7.688383 8.326583 4.886881 5.842247 6.190649 7.441157 6.492519 3.447023 7.871413 4.693180 8.663721 8.877466 2.172997 3.918584 1.095717 3.439134 2.180575 7.617147 9.786602 5.802718 9.583282 9.929887 2.529706 5.014370 0.000000 7.230410 10.460909 5.817433 4.972691 7.140908 7.776684 8.157695 3.450693 9.501841 4.728652 9.172385 9.973103 3.920160 2.176170 3.440176 1.095782 2.179222 7.033326 11.848989 8.007135 9.732623 11.050259 5.013637 2.491286 4.346923 0.000000 8.385498 10.312343 6.145749 6.201384 7.552632 8.549234 8.218786 3.940432 9.627643 5.442152 9.905396 10.412599 3.443195 3.442944 2.183902 2.180519 1.095802 8.190606 11.768582 7.747918 10.668649 11.501016 4.362749 4.339476 2.514964 2.512361 0.000000 1.858515 6.234399 2.693996 1.029749 2.799574 2.522958 4.114650 3.377323 4.928226 2.084777 3.703535 4.775891 4.581389 3.859387 5.816055 5.269682 6.106797 2.803297 7.277946 4.746665 4.063832 5.720012 4.728067 3.460218 6.741755 5.888037 7.182100 0.000000 3.580543 7.404041 3.306110 1.017419 3.997014 4.166227 5.199622 2.628376 6.230975 2.094732 5.398160 6.329449 3.957940 2.626134 4.925054 3.938846 4.922124 4.189208 8.573371 5.532183 5.825252 7.308475 4.449982 2.147064 5.939808 4.444720 5.933985 1.778298 0.000000 2.126139 6.320750 4.095582 4.437003 3.624383 2.727467 4.664311 5.584072 5.011908 4.461958 3.277392 4.440668 6.418298 6.183157 7.618243 7.424448 8.070636 1.105728 7.068080 5.504535 3.243377 5.147619 6.296250 5.889527 8.365665 8.042791 9.085886 3.778067 5.265210 0.000000 2.074119 7.444872 4.179871 3.580707 4.137618 3.344668 5.464189 4.939665 6.065931 3.977867 4.251661 5.571366 6.061332 5.160043 7.150486 6.407713 7.307704 1.100981 8.321403 6.224740 4.178287 6.367452 6.239019 4.612051 8.056617 6.849348 8.301275 2.995411 4.153815 1.808614 0.000000 2.141055 6.318867 2.794887 3.234348 2.956442 2.724050 4.205220 3.869988 5.038155 2.962559 3.878999 4.923433 4.710045 4.466308 5.851554 5.660369 6.266730 1.105869 7.371603 4.794868 4.246659 5.866714 4.725171 4.307818 6.637508 6.328768 7.277745 2.957835 4.038735 1.808721 1.810645 0.000000 6.502629 2.133650 6.401459 7.658483 5.155023 5.174127 4.086854 8.653428 2.774451 7.417766 4.217142 2.861990 8.727625 9.930209 10.031166 11.096032 11.145799 7.462452 1.107942 4.527821 4.769840 2.372750 7.871867 10.126260 10.278622 12.067542 12.146758 7.195654 8.506742 7.278466 8.414677 7.657819 0.000000 6.506965 2.133887 6.408214 8.007079 5.164918 5.175119 4.086074 8.781079 2.777033 7.586363 4.216082 2.868726 8.779226 10.090821 10.062749 11.228016 11.220642 7.144675 1.107990 4.522493 4.766774 2.384363 7.877446 10.324479 10.260479 12.219477 12.207203 7.529034 8.954913 6.749053 8.169338 7.270410 1.809008 0.000000 7.514140 2.047567 6.813701 8.494761 5.744098 6.100389 4.425820 9.022723 3.330035 7.973755 5.357379 3.954640 8.819123 10.392532 10.011763 11.424400 11.257499 8.273954 1.100111 4.497390 6.069246 3.680495 7.836541 10.756145 10.072786 12.460467 12.185927 8.182079 9.373554 8.055918 9.312715 8.261512 1.804308 1.804519 0.000000 C15H16N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:19,18,17,15,16,13,14,12,11,7,8,9,5,6,10,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35OON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;;s2s7;s3s4s8;s6;s9s11;s8;s8;s13;s14;s15s16;s1;s2;s7;s11;s12;s13;s14;s15;s16;s17;s4;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7226074 0.1835656 0.1526829 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= 10731 NPrTT= 55062 LenC2= 9277 LenP2D= 29876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.48D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -839.763959438867 -839.837503676797 -0.073544237930 -839.974601274041 -0.137097597244 -839.507716433936 0.466884840105 -839.969397469060 -0.461681035124 -840.024947059228 -0.055549590168 -840.025294126908 -0.000347067681 -840.025371604204 -0.000077477295 -840.025377267304 -0.000005663100 -840.025320917802 0.000056349501 -840.025321202985 -0.000000285183 -840.025321180871 0.000000022114 -840.025321411511 -0.000000230640 -840.025321442234 -0.000000030724 -840.025321442689 -0.000000000455 -840.025321442796 -0.000000000107 -840.025321442808 -0.000000000012 -840.025321443 17 8.358624048700e+02 -4.618860605192e+03 1.612578812701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922967. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 7.56D+02 1.70D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.10D+02 2.24D+00. 105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 6.78D-01 7.66D-02. 105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 2.85D-04 1.34D-03. 79 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 4.18D-08 1.74D-05. 9 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 3.34D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.04D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 510 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.808 5.455 189.320 -0.678 -14.007 97.606 548.595 22.649 390.503 -11.559 -56.644 165.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2507.100S 2017-11-19T07:03:20.000+01:00 -18.78380 -18.78378 -14.00300 -13.97312 -9.97806 -9.95610 -9.94679 -9.94529 -9.94245 -9.93710 -9.91809 -9.91181 -9.91007 -9.90955 -9.90665 -9.90345 -9.90173 -9.90003 -9.88945 -0.95915 -0.95294 -0.86914 -0.79883 -0.77597 -0.75706 -0.69224 -0.68243 -0.67629 -0.66319 -0.64086 -0.60522 -0.58630 -0.55021 -0.54208 -0.53448 -0.50511 -0.49130 -0.48210 -0.45751 -0.45179 -0.43859 -0.43134 -0.41073 -0.40655 -0.40045 -0.39695 -0.39050 -0.37739 -0.37680 -0.37361 -0.36608 -0.36111 -0.34428 -0.33129 -0.32842 -0.31455 -0.30514 -0.30230 -0.30038 -0.27454 -0.26690 -0.24324 -0.23324 -0.22796 -0.22542 -0.19674 -0.18414 -0.17380 -0.06826 -0.03934 -0.02735 -0.01543 0.02723 0.04188 0.05095 0.07539 0.09509 0.09965 0.10359 0.10493 0.11648 0.12047 0.13077 0.13779 0.14422 0.15397 0.15927 0.16240 0.16378 0.16720 0.17259 0.17340 0.17797 0.18160 0.19496 0.20619 0.20954 0.21301 0.21814 0.23294 0.23527 0.23859 0.25136 0.26401 0.26643 0.27234 0.27644 0.28589 0.29176 0.29726 0.30253 0.30469 0.30951 0.31957 0.33359 0.33970 0.34748 0.35188 0.35274 0.36357 0.36526 0.37155 0.37817 0.38583 0.39142 0.39795 0.39907 0.40548 0.40831 0.41292 0.41643 0.42545 0.42627 0.43316 0.44667 0.44932 0.45805 0.46179 0.46390 0.48536 0.49285 0.51276 0.52477 0.54506 0.55541 0.56491 0.57171 0.58930 0.60881 0.61658 0.62731 0.63292 0.63566 0.65716 0.67097 0.68049 0.68636 0.72096 0.72557 0.73212 0.77817 0.79131 0.79713 0.83751 0.84107 0.87067 0.88177 0.89633 0.90030 0.91250 0.93661 0.94383 0.95593 0.96449 0.98602 0.99110 1.01187 1.02506 1.02929 1.04614 1.04883 1.05848 1.06850 1.09797 1.10616 1.11117 1.11748 1.13798 1.15974 1.16933 1.17791 1.19522 1.22351 1.26681 1.27331 1.32480 1.33777 1.41549 1.46557 1.49428 1.54070 1.73143 1.80954 22.27140 22.34836 22.51042 22.51828 22.52321 22.54938 22.55608 22.59633 22.60303 22.65384 22.67783 22.68197 22.71390 22.77581 22.78822 31.50574 31.60347 41.55000 41.57655 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.356877 -0.268611 -0.121958 -0.662671 0.188452 0.165870 -0.517827 0.304218 0.354899 0.100298 -0.341209 -0.365337 -0.362565 -0.382544 -0.227073 -0.240749 -0.232746 -0.520338 -0.537208 0.272071 0.243336 0.241516 0.276951 0.224661 0.228517 0.225993 0.229411 0.390341 0.307526 0.229063 0.227293 0.247637 0.218561 0.217907 0.243191 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.356877 -0.268611 -0.121958 0.035196 0.188452 0.165870 -0.245756 0.304218 0.354899 0.100298 -0.097873 -0.123820 -0.085614 -0.157884 0.001444 -0.014755 -0.003335 0.183656 0.142451 0.00000 -5.27240685e-03 8.72110706e-01 -7.84833198e-02 3.22808153e+02 5.45489013e+00 1.89319995e+02 -6.78054373e-01 -1.40070346e+01 9.76064495e+01 -6.4125 0.0001 0.0006 0.0007 2.3836 6.5297 37.6668 42.1376 60.0331 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5986 42.1204 60.0062 78.4642 94.6501 106.3714 113.5986 138.7715 171.3762 187.4061 212.1651 230.8349 255.6687 261.1168 286.5105 313.8846 374.9296 401.7915 409.9665 424.7060 440.7854 478.1943 481.9469 516.2139 552.4574 569.3353 615.2309 619.0217 654.3558 667.8971 686.0861 701.7572 715.4924 736.5123 747.9484 773.5009 787.1862 795.1892 857.8629 880.7898 890.8995 923.8086 935.7010 946.9211 983.5050 989.9288 1002.1107 1003.7321 1022.9283 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