Gaussian 09 GINC-KIMIK2030 CBGUSER 000255944 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.13209999999987 0 1 AuxInfo=1/0/N:14,17,18,10,15,16,9,7,11,12,13,8,6,3,4,5,1,2/E:(2,3)(5,6)(10,11)(15,16)(17,18)/CRV:9.3,10.3,11.3,14.1,15.1,16.1/rA:37OOO1O1O1NCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s7;s3s6s9;s1s4s8;s2s5s8;s10;s1;s2;s15;s16;s7;s9;s9;s10;s10;s6;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10029.inp" -scrdir="/scratch/" chk=000255944.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 000255944 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 15 13 16 11 12 13 8 11 24 8 9 10 19 12 13 11 20 21 14 22 23 25 26 27 17 28 29 18 30 31 32 33 34 35 36 37 1.3642 1.4701 1.369 1.469 1.207 1.2061 1.2027 1.4702 1.4141 1.0158 1.5768 1.5433 1.5315 1.1219 1.5442 1.5474 1.5143 1.1091 1.1057 1.5254 1.1088 1.1135 1.0971 1.0962 1.0968 1.512 1.1044 1.1055 1.5119 1.104 1.1056 1.097 1.1015 1.0978 1.0994 1.1008 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 8 8 11 8 8 8 9 9 10 6 6 6 7 7 12 7 7 7 11 11 20 7 7 7 14 14 22 3 3 6 1 1 4 2 2 5 10 10 10 25 25 26 1 1 1 17 17 28 2 2 2 18 18 30 15 15 15 32 32 33 16 16 16 35 35 36 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 11 24 24 9 10 19 10 19 19 7 12 13 12 13 13 11 20 21 20 21 21 14 22 23 22 23 23 6 9 9 4 8 8 5 8 8 25 26 27 26 27 27 17 28 29 28 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 117.7681 118.131 113.3933 120.5267 124.2918 104.7259 113.4779 107.5582 113.4666 108.8294 108.5347 104.3838 107.058 109.7114 114.5426 112.0679 108.8156 106.8572 112.2499 111.9041 109.4917 110.854 105.5271 111.6826 110.7749 109.2131 109.7173 109.4169 105.8603 122.5239 129.4255 108.0318 123.5813 110.4442 125.9679 123.4853 109.0542 127.45 110.9202 111.9922 111.7903 107.2216 107.1777 107.4834 109.785 108.3273 100.2998 112.9377 113.588 111.0564 109.5811 108.3437 100.3734 113.0215 113.5017 111.1644 111.4825 111.3125 111.8301 107.2751 107.6815 107.0121 111.5997 111.5274 111.5985 106.8055 107.6682 107.3878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 16 16 13 13 13 11 11 11 24 24 24 8 8 24 24 9 9 9 10 10 10 19 19 19 8 8 8 10 10 10 19 19 19 8 8 8 9 9 9 19 19 19 6 6 7 7 13 13 6 6 7 7 12 12 7 7 20 20 21 21 7 7 7 22 22 22 23 23 23 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 15 15 15 13 13 16 16 16 8 8 8 8 8 8 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 8 17 28 29 5 8 18 30 31 7 12 13 7 12 13 3 9 3 9 6 12 13 6 12 13 6 12 13 11 20 21 11 20 21 11 20 21 14 22 23 14 22 23 14 22 23 1 4 1 4 1 4 2 5 2 5 2 5 3 6 3 6 3 6 25 26 27 25 26 27 25 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 0.5794 -178.5376 76.8272 -46.9158 -163.3316 5.6714 -175.4342 75.6945 -48.0331 -164.6093 -13.202 -135.0207 107.0555 -178.6085 59.5728 -58.351 -176.82 4.6236 -12.0503 169.3933 16.016 132.7605 -102.6492 140.2839 -102.9716 21.6187 -99.6537 17.0907 141.681 -13.7587 106.2852 -135.2754 -138.0338 -17.9899 100.4495 101.0242 -138.9319 -20.4925 169.978 -67.3962 48.819 -70.6362 51.9896 168.2048 50.4715 173.0973 -70.6875 123.7241 -55.367 8.525 -170.5661 -117.7687 63.1403 160.5616 -20.5999 -83.9718 94.8667 43.7367 -137.4248 -172.1136 6.3106 66.0866 -115.4892 -49.9351 128.4891 -179.9621 60.2876 -60.4024 56.8097 -62.9405 176.3694 -58.9216 -178.6718 60.6381 171.6347 -68.6231 51.0197 -67.3614 52.3808 172.0236 60.2634 -179.9944 -60.3516 48.0665 -71.304 168.5853 169.0029 49.6325 -70.4782 -63.2232 177.4064 57.2957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 222 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 37 37 37 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= 54391 LenC2= 9864 LenP2D= 31777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.65D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00321 0.00365 0.00427 0.00578 0.00592 0.00625 0.00711 0.00765 0.00784 0.00916 0.02095 0.02106 0.02141 0.03184 0.03614 0.03655 0.04005 0.04218 0.04536 0.04860 0.05090 0.05124 0.05130 0.05453 0.05504 0.05529 0.05575 0.05621 0.05679 0.05705 0.05805 0.05877 0.05880 0.06452 0.08151 0.08371 0.08639 0.09189 0.11581 0.11666 0.11689 0.12163 0.13740 0.13766 0.14725 0.15278 0.15791 0.15985 0.15996 0.16000 0.16001 0.16004 0.16008 0.16029 0.16073 0.17635 0.21692 0.21893 0.22014 0.22133 0.23630 0.24555 0.24931 0.25016 0.25296 0.25412 0.26575 0.27084 0.27698 0.29104 0.29126 0.29665 0.29963 0.30870 0.31108 0.31166 0.31891 0.32626 0.32705 0.32751 0.33049 0.33074 0.33102 0.33207 0.33242 0.33501 0.33581 0.33746 0.33922 0.33959 0.34017 0.34035 0.34055 0.34137 0.34277 0.35780 0.38001 0.40565 0.45092 0.51442 0.52121 0.83629 1.00757 1.02701 RFO step: Lambda=-2.27392913D-08. 1 2 0.00077225 0.00000038 0.00000028 0.00000011 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 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 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 2.61044 2.83791 2.61854 2.83888 2.37545 2.36789 2.35947 2.76698 2.63257 1.93117 2.99970 2.93248 2.91491 2.09143 2.91339 2.94573 2.90310 2.09044 2.08111 2.91803 2.09510 2.08991 2.08789 2.08881 2.09067 2.89154 2.08581 2.08123 2.89130 2.08644 2.08100 2.08955 2.08353 2.08553 2.08494 2.08355 2.08947 2.03068 2.03815 2.00828 2.12193 2.14879 1.80067 2.01609 1.84117 2.01116 1.89811 1.88678 1.78800 1.89959 1.92021 2.01938 1.91927 1.91281 1.83737 1.94918 1.98104 1.88912 1.91931 1.88579 1.95494 1.91293 1.90250 1.90668 1.91212 1.87286 2.18788 2.23312 1.86218 2.17241 1.96813 2.14261 2.17584 1.94048 2.16622 1.93489 1.94676 1.93835 1.87866 1.88030 1.88213 1.93016 1.88816 1.80284 1.94723 1.96189 1.92718 1.92775 1.88878 1.80331 1.94850 1.96220 1.92681 1.91183 1.93440 1.93842 1.88728 1.88740 1.90319 1.93677 1.93508 1.91152 1.90164 1.89016 1.88745 -0.02562 3.12475 1.49833 -0.63902 -2.68213 0.03473 3.13866 1.46758 -0.67024 -2.71344 -0.31947 -2.46612 1.72098 2.91748 0.77083 -1.32526 -3.09962 0.04214 -0.05502 3.08673 0.45104 2.51475 -1.59008 2.66131 -1.55817 0.62019 -1.53946 0.52424 2.70260 -0.43933 1.60687 -2.53927 -2.65273 -0.60654 1.53050 1.50955 -2.72744 -0.59040 3.04653 -1.11744 0.92761 -1.13763 0.98159 3.02663 0.98939 3.10860 -1.12954 2.44923 -0.68376 0.44839 -2.68459 -1.73330 1.41690 2.52365 -0.65536 -1.80284 1.30134 0.43558 -2.74342 -2.87703 0.26440 1.31961 -1.82215 -0.73686 2.40456 -3.12415 1.06573 -1.03433 1.03623 -1.05708 3.12604 -1.01077 -3.10407 1.07905 3.06436 -1.13778 0.98066 -1.11639 0.96466 3.08310 1.05943 3.14047 -1.02427 0.97354 -1.14229 3.05942 3.07598 0.96015 -1.12133 -1.03065 3.13671 1.05523 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00011 0.00007 0.00011 0.00022 0.00018 0.00003 0.00014 0.00010 -0.00017 -0.00017 -0.00022 -0.00020 -0.00021 -0.00025 -0.00015 -0.00016 -0.00020 -0.00035 -0.00031 -0.00037 -0.00034 -0.00035 -0.00032 0.00046 0.00046 0.00052 0.00052 0.00045 0.00046 0.00017 0.00001 0.00004 -0.00013 0.00015 -0.00001 -0.00018 -0.00021 -0.00019 -0.00012 -0.00015 -0.00013 -0.00019 -0.00021 -0.00020 -0.00033 -0.00029 -0.00030 -0.00033 -0.00028 -0.00029 -0.00036 -0.00032 -0.00033 -0.00012 -0.00013 -0.00013 -0.00009 -0.00010 -0.00010 -0.00006 -0.00007 -0.00007 -0.00004 -0.00003 -0.00002 0.00000 -0.00002 -0.00006 -0.00005 0.00003 0.00003 -0.00002 -0.00005 -0.00004 0.00003 0.00002 0.00007 0.00003 0.00003 -0.00001 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00014 0.00013 -0.00002 0.00007 -0.00002 0.00000 -0.00008 0.00001 0.00005 -0.00004 0.00005 0.00003 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00005 0.00004 0.00002 -0.00004 -0.00008 0.00002 -0.00005 -0.00004 0.00001 0.00006 0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00005 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00003 0.00005 -0.00001 0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00004 -0.00003 -0.00001 -0.00003 -0.00047 -0.00029 0.00023 0.00025 0.00022 -0.00020 0.00006 0.00051 0.00048 0.00045 0.00006 0.00007 0.00006 -0.00016 -0.00014 -0.00016 -0.00010 -0.00007 0.00013 0.00016 -0.00002 -0.00003 -0.00005 0.00000 -0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00005 0.00000 0.00006 0.00012 0.00007 -0.00002 0.00004 0.00000 -0.00028 -0.00029 -0.00034 -0.00030 -0.00031 -0.00035 -0.00028 -0.00029 -0.00033 -0.00090 -0.00072 -0.00092 -0.00074 -0.00088 -0.00070 0.00064 0.00089 0.00067 0.00092 0.00063 0.00089 0.00007 0.00004 0.00000 -0.00003 0.00011 0.00008 -0.00016 -0.00018 -0.00016 -0.00011 -0.00013 -0.00011 -0.00016 -0.00018 -0.00016 -0.00027 -0.00023 -0.00026 -0.00027 -0.00023 -0.00026 -0.00029 -0.00026 -0.00028 -0.00013 -0.00011 -0.00012 -0.00011 -0.00009 -0.00010 -0.00009 -0.00007 -0.00008 2.61041 2.83788 2.61852 2.83888 2.37543 2.36784 2.35942 2.76701 2.63260 1.93116 2.99965 2.93244 2.91495 2.09145 2.91346 2.94576 2.90314 2.09043 2.08112 2.91798 2.09510 2.08990 2.08789 2.08880 2.09067 2.89151 2.08581 2.08124 2.89127 2.08643 2.08101 2.08955 2.08353 2.08553 2.08494 2.08354 2.08949 2.03081 2.03828 2.00825 2.12200 2.14876 1.80067 2.01601 1.84118 2.01122 1.89807 1.88683 1.78802 1.89958 1.92023 2.01936 1.91925 1.91282 1.83738 1.94923 1.98108 1.88915 1.91927 1.88571 1.95495 1.91287 1.90246 1.90669 1.91218 1.87287 2.18793 2.23310 1.86216 2.17243 1.96808 2.14264 2.17583 1.94047 2.16623 1.93492 1.94675 1.93834 1.87866 1.88030 1.88213 1.93018 1.88816 1.80286 1.94720 1.96186 1.92719 1.92774 1.88879 1.80330 1.94852 1.96216 1.92684 1.91188 1.93440 1.93842 1.88729 1.88737 1.90317 1.93677 1.93510 1.91156 1.90162 1.89015 1.88742 -0.02609 3.12446 1.49856 -0.63877 -2.68192 0.03453 3.13872 1.46809 -0.66976 -2.71299 -0.31941 -2.46605 1.72103 2.91732 0.77068 -1.32542 -3.09972 0.04207 -0.05489 3.08689 0.45102 2.51472 -1.59013 2.66131 -1.55817 0.62016 -1.53944 0.52426 2.70260 -0.43934 1.60692 -2.53927 -2.65268 -0.60642 1.53058 1.50953 -2.72740 -0.59040 3.04625 -1.11773 0.92727 -1.13793 0.98128 3.02627 0.98911 3.10832 -1.12987 2.44833 -0.68448 0.44748 -2.68533 -1.73417 1.41621 2.52428 -0.65446 -1.80217 1.30227 0.43621 -2.74253 -2.87695 0.26444 1.31961 -1.82219 -0.73675 2.40464 -3.12430 1.06555 -1.03449 1.03612 -1.05721 3.12593 -1.01092 -3.10425 1.07889 3.06409 -1.13802 0.98040 -1.11666 0.96443 3.08284 1.05913 3.14022 -1.02455 0.97341 -1.14240 3.05930 3.07587 0.96006 -1.12142 -1.03074 3.13664 1.05516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.002761 0.000772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.556475e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 15 13 16 11 12 13 8 11 24 8 9 10 19 12 13 11 20 21 14 22 23 25 26 27 17 28 29 18 30 31 32 33 34 35 36 37 1.3814 1.5018 1.3857 1.5023 1.257 1.253 1.2486 1.4642 1.3931 1.0219 1.5874 1.5518 1.5425 1.1067 1.5417 1.5588 1.5363 1.1062 1.1013 1.5442 1.1087 1.1059 1.1049 1.1053 1.1063 1.5301 1.1038 1.1013 1.53 1.1041 1.1012 1.1057 1.1026 1.1036 1.1033 1.1026 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 8 8 11 8 8 8 9 9 10 6 6 6 7 7 12 7 7 7 11 11 20 7 7 7 14 14 22 3 3 6 1 1 4 2 2 5 10 10 10 25 25 26 1 1 1 17 17 28 2 2 2 18 18 30 15 15 15 32 32 33 16 16 16 35 35 36 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 11 24 24 9 10 19 10 19 19 7 12 13 12 13 13 11 20 21 20 21 21 14 22 23 22 23 23 6 9 9 4 8 8 5 8 8 25 26 27 26 27 27 17 28 29 28 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 116.3493 116.7776 115.0658 121.5777 123.1164 103.1706 115.5136 105.4912 115.2312 108.7537 108.1043 102.4446 108.8384 110.0198 115.7019 109.9661 109.5957 105.2734 111.68 113.5053 108.2389 109.9683 108.0481 112.0096 109.6027 109.0055 109.2445 109.5564 107.307 125.3566 127.9485 106.6949 124.4699 112.7653 122.7628 124.6663 111.181 124.115 110.8613 111.5411 111.0595 107.6391 107.7335 107.8382 110.59 108.1833 103.2952 111.568 112.4078 110.4192 110.452 108.2191 103.3218 111.641 112.4258 110.3983 109.5397 110.8332 111.063 108.1331 108.1403 109.0447 110.9685 110.8719 109.5218 108.9562 108.2981 108.143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 12 12 12 16 16 13 13 13 11 11 11 24 24 24 8 8 24 24 9 9 9 10 10 10 19 19 19 8 8 8 10 10 10 19 19 19 8 8 8 9 9 9 19 19 19 6 6 7 7 13 13 6 6 7 7 12 12 7 7 20 20 21 21 7 7 7 22 22 22 23 23 23 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 12 12 15 15 15 13 13 16 16 16 8 8 8 8 8 8 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 8 17 28 29 5 8 18 30 31 7 12 13 7 12 13 3 9 3 9 6 12 13 6 12 13 6 12 13 11 20 21 11 20 21 11 20 21 14 22 23 14 22 23 14 22 23 1 4 1 4 1 4 2 5 2 5 2 5 3 6 3 6 3 6 25 26 27 25 26 27 25 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 -1.468 179.035 85.8479 -36.613 -153.6749 1.9898 179.8322 84.0862 -38.4019 -155.4685 -18.3044 -141.2984 98.6047 167.1591 44.165 -75.9319 -177.5951 2.4143 -3.1526 176.8568 25.8426 144.0843 -91.105 152.482 -89.2763 35.5344 -88.2047 30.037 154.8477 -25.1715 92.0668 -145.4897 -151.9904 -34.7521 87.6915 86.4908 -156.2708 -33.8273 174.5534 -64.0244 53.1479 -65.1814 56.2408 173.4131 56.6877 178.1099 -64.7177 140.3303 -39.1765 25.6911 -153.8157 -99.3106 81.1826 144.5943 -37.5491 -103.2952 74.5614 24.9571 -157.1863 -164.8414 15.1488 75.608 -104.4018 -42.219 137.7712 -179.0004 61.0618 -59.2629 59.3714 -60.5663 179.109 -57.9126 -177.8503 61.825 175.5748 -65.1901 56.1878 -63.9644 55.2707 176.6486 60.7007 179.9358 -58.6863 55.7796 -65.4483 175.2917 176.2405 55.0127 -64.2473 -59.0517 179.7205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.13209999999987 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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 H 1S 2S 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 36 H 1S 2S 37 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S 1.13234 0.85930 0.94859 0.88225 1.12302 1.11910 1.20211 0.31934 0.29976 0.37561 1.13233 0.85931 0.94510 0.89345 1.11061 1.12074 1.21458 0.26614 0.30702 0.41506 1.13242 0.85926 0.97241 0.82304 1.15175 1.04711 1.22031 0.28591 0.36155 0.33737 1.13244 0.85921 0.97270 0.83213 1.15712 1.17382 1.08551 0.33749 0.39793 0.25107 1.13245 0.85918 0.97538 0.82870 1.17490 1.17164 1.06647 0.34071 0.26549 0.34929 1.15920 0.83106 0.82339 0.74092 0.95954 1.16756 0.97419 0.13690 0.45178 0.18089 1.17432 0.81399 0.72281 0.59221 0.85517 0.91279 0.85003 -0.03122 0.17269 0.02643 1.17434 0.81368 0.72375 0.64948 0.84965 0.87302 0.85309 -0.03511 0.03216 -0.01306 1.17421 0.81418 0.72378 0.65644 0.88659 0.93855 0.87774 0.11703 0.25880 0.14189 1.17426 0.81419 0.72345 0.63180 0.93198 0.88687 0.85541 0.21735 0.13667 0.03480 1.17455 0.81403 0.79613 0.21434 0.83756 0.74209 0.91456 0.08223 0.14624 0.14707 1.17453 0.81379 0.80313 0.21622 0.86603 0.79018 0.82261 0.08877 0.09082 0.10154 1.17454 0.81370 0.80335 0.23151 0.79404 0.93311 0.75100 0.08366 0.05555 0.16419 1.17421 0.81430 0.72359 0.69716 0.92148 0.91055 0.89164 0.22609 0.20771 0.16617 1.17443 0.81418 0.75355 0.59252 0.76788 0.85930 0.95809 0.09581 0.08704 0.15214 1.17442 0.81417 0.75347 0.59460 0.92576 0.72477 0.93580 0.14740 0.07341 0.11767 1.17419 0.81439 0.72743 0.67228 0.92960 0.89664 0.91170 0.21554 0.15840 0.18329 1.17418 0.81437 0.72722 0.67520 0.92923 0.92954 0.87967 0.20770 0.21174 0.13372 0.50516 0.22410 0.50610 0.24245 0.50845 0.23868 0.51475 0.27537 0.50957 0.24770 0.48836 0.18068 0.51408 0.26149 0.51627 0.25537 0.51409 0.26853 0.51134 0.25847 0.51498 0.26421 0.51150 0.25633 0.51493 0.26575 0.51003 0.26379 0.50800 0.23087 0.51018 0.26007 0.50846 0.25221 0.50881 0.23494 0.51012 0.26529 -5.1220 0.6349 -4.0655 6.5701 -114.0961 -96.2510 -108.9203 -0.4980 -6.6445 0.3086 -7.6736 10.1715 -2.4979 -0.4980 -6.6445 0.3086 -6.2157 -16.3721 45.7287 -23.0864 -13.8107 -26.7423 21.9751 -18.6476 9.2612 -10.0771 -2431.9950 -2214.0426 -1390.3338 -124.4150 -11.9974 -22.3500 -32.9120 110.9655 -68.7457 -668.5879 -675.1291 -614.6424 -42.6475 22.6015 -25.6595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.13209999999987 AuxInfo=1/0/N:14,17,18,10,15,16,9,7,11,12,13,8,6,3,4,5,1,2/E:(2,3)(5,6)(10,11)(15,16)(17,18)/CRV:9.3,10.3,11.3,14.1,15.1,16.1/rA:37OOO1O1O1NCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s7;s3s6s9;s1s4s8;s2s5s8;s10;s1;s2;s15;s16;s7;s9;s9;s10;s10;s6;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.117816 0.000000 5.652265 5.734012 0.000000 2.331875 3.239965 5.051175 0.000000 4.553241 2.333924 4.270574 4.259079 0.000000 3.571825 3.607934 2.355318 2.831400 2.885443 0.000000 2.833385 3.398505 3.670957 3.784016 3.212419 2.380218 0.000000 2.435827 2.431229 3.611008 2.457187 2.484356 1.464224 1.587371 0.000000 4.270830 4.436368 2.513028 4.711701 3.366230 2.351686 1.551804 2.459750 0.000000 3.273871 3.339693 5.011692 4.738910 3.475392 3.755505 1.542505 2.647330 2.613067 0.000000 4.503034 4.598805 1.257033 4.162600 3.366628 1.393097 2.454419 2.411023 1.536256 3.824622 0.000000 1.381386 2.648527 4.707112 1.253036 3.694976 2.445119 2.649391 1.541699 3.797711 3.513899 3.620660 0.000000 3.337560 1.385673 4.416807 3.211585 1.248577 2.477220 2.576720 1.558812 3.260659 2.918204 3.314915 2.533518 0.000000 4.337779 4.861472 5.672918 6.046413 4.846881 4.905538 2.559100 4.006573 3.174320 1.544153 4.635133 4.803197 4.432219 0.000000 1.501758 4.130678 6.900436 2.774955 5.870477 4.809707 4.312204 3.827657 5.719418 4.673375 5.830277 2.450513 4.626331 5.600551 0.000000 4.529654 1.502268 6.820927 4.542631 2.790722 4.862570 4.696106 3.834650 5.575001 4.356597 5.764900 4.119883 2.460201 5.790174 5.381321 0.000000 2.492555 5.432543 7.003172 3.331866 6.871265 5.205054 4.891049 4.555850 6.112471 5.520216 6.091929 3.219574 5.672382 6.228997 1.530134 6.775587 0.000000 5.373402 2.490788 7.190472 4.719629 3.343297 5.260684 5.717101 4.546390 6.440646 5.668339 6.289205 4.692094 3.209653 7.159218 6.055090 1.530011 7.373815 0.000000 2.515543 4.086020 4.012368 3.757958 4.239169 2.814204 1.106737 2.164038 2.176528 2.159901 2.907098 2.648139 3.456348 2.752945 3.840720 5.484617 4.141763 6.485627 0.000000 4.978956 4.486230 2.936042 5.389994 3.004894 2.965198 2.213621 2.992091 1.106211 2.738712 2.155818 4.477522 3.268647 3.272905 6.471276 5.379351 7.029881 6.266472 3.080994 0.000000 4.842711 5.442671 2.783056 5.473158 4.453773 3.200815 2.232508 3.393604 1.101277 3.141369 2.174494 4.550752 4.330927 3.189007 6.217954 6.608829 6.408620 7.524789 2.422284 1.786442 0.000000 4.021788 3.127699 5.118516 5.156132 2.854121 3.953424 2.180823 2.929677 2.840323 1.108681 3.986188 4.021696 2.636730 2.177640 5.432677 3.838637 6.410199 5.163206 3.081208 2.537018 3.534187 0.000000 2.685792 2.966665 5.795482 4.455893 3.839510 4.182019 2.171059 2.835175 3.543311 1.105933 4.557011 3.237682 3.018972 2.179625 3.930761 3.986951 4.955924 5.357567 2.511481 3.765368 4.099637 1.783756 0.000000 4.000950 3.938470 2.684656 2.609015 3.314779 1.021933 3.357762 2.180694 3.337425 4.696293 2.130883 2.701921 2.949466 5.902514 5.030285 5.108252 5.355790 5.215451 3.694844 3.890237 4.135008 4.852584 5.010506 0.000000 4.973258 5.228360 6.688927 6.807289 5.370544 5.849058 3.520256 4.830973 4.177639 2.195502 5.641739 5.557394 5.003966 1.104866 6.132731 5.940121 6.886520 7.400650 3.765034 4.099770 4.233777 2.522764 2.516901 6.828697 0.000000 5.125532 5.465405 5.275938 6.582676 4.972912 4.977025 2.840863 4.359023 2.869305 2.204448 4.403571 5.383285 4.792218 1.105349 6.462212 6.358895 6.986089 7.657093 3.133589 2.802242 2.663016 2.540905 3.109318 5.998706 1.784001 0.000000 4.149976 5.373203 5.919799 6.038271 5.593771 5.146974 2.819766 4.285256 3.552771 2.199121 4.911608 4.814432 5.008072 1.106337 5.253206 6.451701 5.667639 7.790027 2.555810 3.940382 3.360803 3.105720 2.545738 6.113794 1.785873 1.787454 0.000000 2.123230 3.967792 7.190004 2.462246 5.849276 4.967021 4.878514 4.053916 6.233020 5.278805 6.155164 2.568327 4.621437 6.384861 1.103765 5.080835 2.191189 5.511094 4.581970 6.918348 6.859732 5.881083 4.525923 4.998085 6.895693 7.226216 6.165415 0.000000 2.056438 4.424201 7.677797 3.765696 6.327137 5.609229 4.706306 4.459273 6.206750 4.723503 6.544759 3.266129 5.091934 5.499694 1.101340 5.529950 2.199782 6.365829 4.248401 6.882813 6.663635 5.494176 3.819260 5.940358 5.854410 6.471076 5.119476 1.810931 0.000000 5.128512 2.124380 6.715478 5.280243 2.486268 5.032000 4.695176 4.083342 5.368482 4.195752 5.702099 4.716296 2.589660 5.524029 6.156278 1.104095 7.510478 2.192244 5.618084 4.963701 6.386159 3.434439 4.036361 5.396718 5.598749 5.964852 6.334428 5.987410 6.271538 0.000000 4.606534 2.057152 7.696176 4.965588 3.780913 5.650914 5.177510 4.460435 6.243767 4.618104 6.574460 4.499886 3.279698 5.949220 5.256894 1.101219 6.742619 2.199803 5.848033 6.102547 7.215622 4.207306 4.019659 5.936730 5.949383 6.657669 6.544849 4.957376 5.203362 1.810874 0.000000 3.446606 6.246327 8.064265 4.141764 7.844914 6.252828 5.972888 5.599341 7.216699 6.512907 7.178046 4.193566 6.626027 7.183371 2.166967 7.497119 1.105743 8.026070 5.224933 8.125924 7.501027 7.395324 5.860380 6.328777 7.766050 7.987484 6.579642 2.552812 2.542744 8.304772 7.358320 0.000000 2.797660 5.513735 6.422554 2.857341 6.708546 4.719895 4.890148 4.362014 5.923310 5.789143 5.639132 3.041347 5.573584 6.593930 2.181041 6.899306 1.102556 7.333600 4.179363 6.884907 6.238209 6.623154 5.379731 4.712350 7.368620 7.228166 6.093788 2.515936 3.111645 7.632797 7.024449 1.788059 0.000000 2.729871 5.841467 6.913742 4.011456 7.104763 5.349752 4.682009 4.708601 5.852384 5.264629 6.014802 3.623317 5.947739 5.717102 2.184738 7.233145 1.103615 7.992184 3.767888 6.810477 5.974705 6.261273 4.787188 5.661583 6.388897 6.443103 5.007465 3.108959 2.552230 7.850741 7.204809 1.788997 1.796578 0.000000 5.128523 2.722669 7.473328 4.265227 4.011241 5.383092 5.979601 4.672596 6.831225 6.059569 6.567460 4.462778 3.599415 7.576170 5.565716 2.183205 6.852124 1.103305 6.600460 6.823389 7.894402 5.734778 5.623074 5.209748 7.870954 8.156220 8.077201 4.865027 5.925823 3.108532 2.552973 7.400458 6.790672 7.586632 0.000000 5.632149 2.798044 6.516093 4.680646 2.866847 4.788233 5.600916 4.360251 6.081106 5.760823 5.747496 4.725109 3.026454 7.259507 6.448738 2.181429 7.642304 1.102566 6.432133 5.861113 7.181954 5.206201 5.646284 4.652533 7.612463 7.616960 7.923191 5.939214 6.899537 2.516158 3.111952 8.372447 7.459879 8.234392 1.795345 0.000000 6.370658 3.445144 8.153161 5.802519 4.160399 6.314064 6.679609 5.596362 7.371292 6.480585 7.279591 5.770037 4.190214 7.915256 6.996659 2.166597 8.363924 1.105701 7.484223 7.093738 8.453702 5.874995 6.152318 6.274809 8.041513 8.408541 8.607112 6.426537 7.213326 2.555515 2.541014 8.967047 8.371554 8.989445 1.790496 1.788145 0.000000 0.3819704 0.3641028 0.2828169 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= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 54391 LenC2= 9829 LenP2D= 31510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.58D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 37 MxSgA2= 37. 1 Closed 1 0 1 -897.955089824855 -897.750820320599 0.204269504256 -898.252615283483 -0.501794962884 -898.290775607259 -0.038160323777 -898.430393453099 -0.139617845840 -898.442333750094 -0.011940296995 -898.443550211833 -0.001216461739 -898.443773932666 -0.000223720833 -898.443784521292 -0.000010588627 -898.443845263683 -0.000060742391 -898.443845412523 -0.000000148840 -898.443845583539 -0.000000171016 -898.443845722114 -0.000000138575 -898.443845754787 -0.000000032673 -898.443845755518 -0.000000000732 -898.443845755516 0.000000000002 -898.443845755513 0.000000000003 -898.443845756 17 8.951813468762e+02 -5.052078987386e+03 1.783009868836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01513513e+00 2.49775423e-01 -1.59950329e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004645369 0.003022612 -0.014029086 -0.010589610 0.015620587 -0.002978083 0.064671972 0.009030399 0.039657949 -0.030091573 -0.016642209 0.061703365 0.045017767 -0.050216102 0.023270508 0.001133389 0.001448117 -0.024214263 -0.000202633 0.007281470 -0.000039904 0.003443313 0.002470457 0.014032930 0.003813263 0.001875657 -0.011978218 -0.011707479 -0.002261052 -0.003853671 -0.059762857 -0.008850465 -0.015886376 0.030490639 0.003272348 -0.053499356 -0.030855287 0.046258211 -0.016383110 0.001897754 -0.000769468 -0.005488432 -0.004906019 0.000506712 -0.009830999 -0.004257285 0.000255867 -0.011058118 0.001014059 0.005877199 0.010871221 -0.001945015 -0.004835070 0.011314716 0.002858166 -0.012759216 0.002251282 -0.001188962 -0.000828805 0.002841038 0.000368395 -0.000947312 0.003462267 0.001452096 0.000168655 0.001461251 0.004928787 0.002313334 -0.000701424 0.002848332 0.000343299 0.005608930 -0.000632405 -0.002931441 -0.004637169 0.006411806 0.001280214 0.000388406 -0.003355432 0.005210338 0.000664715 -0.001655970 0.002018094 0.000485865 -0.005931554 0.002675014 0.004656816 -0.001635495 -0.002564898 -0.000281421 0.000081295 -0.007847019 0.001277544 -0.004955752 0.002790981 -0.000846874 -0.000999800 -0.001859605 0.000513358 0.002605218 0.002002265 -0.004133991 -0.002854534 0.003105740 -0.001575854 0.002392516 -0.000817613 -0.000413492 -0.002546472 -0.004697295 -0.002632320 0.064671972 0.016443218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -898.464343459085 -898.464355713432 -0.000012254347 -898.464355539799 0.000000173633 -898.464355777969 -0.000000238170 -898.464355803343 -0.000000025374 -898.464355808357 -0.000000005014 -898.464355808677 -0.000000000320 -898.464355808689 -0.000000000012 -898.464355808707 -0.000000000018 -898.464355809 9 8.942703384309e+02 -5.012724512642e+03 1.763899620468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823856 -18.822471 -18.778224 -18.775385 -18.730357 -14.028189 -10.045649 -10.044852 -9.998869 -9.989973 -9.970520 -9.969648 -9.930417 -9.906017 -9.904573 -9.903262 -9.902499 -9.891141 -1.029456 -1.021582 -0.950585 -0.947579 -0.942795 -0.869271 -0.747510 -0.725843 -0.713561 -0.684772 -0.676007 -0.612327 -0.603130 -0.584015 -0.544528 -0.539741 -0.524043 -0.509030 -0.488230 -0.473976 -0.437973 -0.433131 -0.429494 -0.424398 -0.418808 -0.407805 -0.403120 -0.394104 -0.392188 -0.379405 -0.370685 -0.366331 -0.359716 -0.354608 -0.349163 -0.346686 -0.341843 -0.337308 -0.334547 -0.319060 -0.313579 -0.309040 -0.305728 -0.296137 -0.293907 -0.274201 -0.268941 -0.251001 -0.242386 -0.219574 -0.197704 -0.067646 -0.063557 -0.015816 0.029067 0.039945 0.066249 0.074882 0.078493 0.089054 0.092842 0.095330 0.101560 0.112188 0.117918 0.125782 0.127526 0.134323 0.139107 0.146646 0.148050 0.151095 0.155092 0.157005 0.161820 0.170307 0.177351 0.179262 0.185855 0.187040 0.191498 0.193226 0.200956 0.214203 0.220862 0.225707 0.233533 0.236788 0.246799 0.249876 0.256507 0.262424 0.264378 0.271008 0.281743 0.286432 0.292122 0.299924 0.303001 0.304701 0.313119 0.321248 0.330723 0.340954 0.350486 0.372552 0.375795 0.382335 0.389488 0.392913 0.409257 0.418811 0.422527 0.434715 0.443745 0.451053 0.468400 0.474719 0.486371 0.500278 0.514394 0.531572 0.540453 0.547327 0.559092 0.565727 0.583722 0.624928 0.654515 0.678195 0.698709 0.730982 0.746626 0.761932 0.770129 0.791697 0.800612 0.829558 0.832692 0.837053 0.845391 0.861824 0.868650 0.875380 0.894683 0.898080 0.905192 0.916668 0.930373 0.942687 0.949141 0.989906 0.996021 1.018555 1.026572 1.053435 1.065008 1.072296 1.076181 1.078961 1.083073 1.099969 1.106875 1.123692 1.129532 1.140219 1.182008 1.184529 1.206789 1.227231 1.263711 1.285141 1.297108 1.363408 1.393710 1.454076 1.517131 1.679698 1.704306 1.737854 1.760290 1.807603 22.359697 22.455767 22.476802 22.479817 22.505269 22.569525 22.602269 22.603381 22.618974 22.661517 22.675240 22.685875 31.510295 41.508913 41.514892 41.539645 41.563046 41.566240 29.115174 29.115301 29.116405 29.116796 29.117490 22.044364 15.955400 15.955190 15.957723 15.956497 15.959519 15.959567 15.957743 15.955107 15.956757 15.956706 15.957598 15.957322 2.443381 2.525236 2.704351 2.780475 2.581489 2.048735 1.543379 1.529232 1.554534 1.649487 1.453314 1.643891 1.619071 1.477391 1.483697 1.357361 1.720719 1.573545 1.479515 1.573718 1.356703 1.502620 1.644603 1.661756 1.493350 1.772911 1.451274 1.471116 1.271733 1.549070 1.357467 1.433864 1.293988 1.431938 1.415964 1.477996 1.559516 1.432143 1.787807 1.382829 1.531879 1.570664 1.691131 1.323331 1.515858 2.258466 2.370701 2.401646 2.371200 2.142539 2.355926 2.325794 2.379094 2.168444 2.186948 2.221982 1.513044 1.251200 1.230476 1.251995 1.134463 1.273299 1.265289 1.311675 1.303843 1.437112 1.487595 1.789910 1.151304 1.343237 0.969934 1.117195 1.285177 1.154654 1.104390 1.285655 1.512853 1.458942 1.342140 1.477320 1.341453 1.756415 2.002459 1.533096 1.646377 1.518037 1.434756 1.258416 1.554075 1.709350 1.695733 1.658172 1.558257 1.542056 1.555223 1.784692 1.990655 1.665950 1.765261 2.088268 1.581383 1.766056 1.943229 1.689764 1.901968 1.891012 2.490449 2.018494 1.828723 1.726891 2.204155 2.173669 2.403819 2.286339 2.249310 2.392121 2.483749 2.234938 2.433796 3.063445 2.421826 2.081345 1.845417 2.496020 1.939995 2.170668 2.510236 2.262855 2.303755 2.243059 2.301577 2.352775 2.455081 2.664241 2.669382 2.632253 2.815417 2.592924 2.746367 2.802996 2.748408 2.793495 2.910129 2.883617 2.858061 2.902585 2.936458 2.779244 2.869239 2.919865 2.904001 2.952753 2.877218 2.688794 2.980996 2.834285 2.526881 2.562434 2.634216 2.582364 2.584779 2.827069 2.667774 2.675281 2.777757 2.650073 2.798211 2.804170 2.808875 2.912972 3.018958 2.946093 3.183383 3.264141 2.901813 3.353323 3.798722 5.142929 5.142051 5.149040 5.285909 5.390829 57.407668 57.402588 57.405777 57.405576 57.403705 57.407945 57.381148 57.381489 57.399453 57.391024 57.392127 57.388683 80.074636 105.848445 105.845356 105.841204 105.838767 105.843180 8.942703384309D+02 PT4284.100S 2018-02-12T20:16:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.261419 -0.264332 -0.191138 -0.199405 -0.164200 -0.425435 -0.089221 0.078988 -0.589207 -0.406775 0.131196 0.232387 0.195370 -0.732898 -0.254924 -0.261489 -0.683443 -0.682572 0.270740 0.251448 0.252870 0.209884 0.242729 0.330955 0.224428 0.228361 0.217387 0.230189 0.220813 0.232165 0.219317 0.226186 0.261135 0.229744 0.239333 0.256243 0.224588 0.00000 -14.02819 -10.04565 -10.04485 -9.99887 -9.98997 -9.97052 -9.96965 -9.93042 -9.90602 -9.90457 -9.90326 -9.90250 -9.89114 -1.02946 -1.02158 -0.95058 -0.94758 -0.94280 -0.86927 -0.74751 -0.72584 -0.71356 -0.68477 -0.67601 -0.61233 -0.60313 -0.58401 -0.54453 -0.53974 -0.52404 -0.50903 -0.48823 -0.47398 -0.43797 -0.43313 -0.42949 -0.42440 -0.41881 -0.40780 -0.40312 -0.39410 -0.39219 -0.37940 -0.37068 -0.36633 -0.35972 -0.35461 -0.34916 -0.34669 -0.34184 -0.33731 -0.33455 -0.31906 -0.31358 -0.30904 -0.30573 -0.29614 -0.29391 -0.27420 -0.26894 -0.25100 -0.24239 -0.21957 -0.19770 -0.06765 -0.06356 -0.01582 0.02907 0.03995 0.06625 0.07488 0.07849 0.08905 0.09284 0.09533 0.10156 0.11219 0.11792 0.12578 0.12753 0.13432 0.13911 0.14665 0.14805 0.15109 0.15509 0.15701 0.16182 0.17031 0.17735 0.17926 0.18586 0.18704 0.19150 0.19323 0.20096 0.21420 0.22086 0.22571 0.23353 0.23679 0.24680 0.24988 0.25651 0.26242 0.26438 0.27101 0.28174 0.28643 0.29212 0.29992 0.30300 0.30470 0.31312 0.32125 0.33072 0.34095 0.35049 0.37255 0.37580 0.38234 0.38949 0.39291 0.40926 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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 H 1S 2S 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 36 H 1S 2S 37 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S 1.13240 0.85925 0.95141 0.89944 1.08884 1.14743 1.17935 0.28631 0.35242 0.36079 1.13241 0.85924 0.95070 0.90538 1.07114 1.11427 1.22845 0.23710 0.32011 0.44553 1.13252 0.85918 0.97563 0.84727 1.12231 1.03638 1.21969 0.29913 0.37856 0.36329 1.13253 0.85914 0.97583 0.85746 1.18265 1.13300 1.06123 0.38917 0.40560 0.23970 1.13254 0.85911 0.97784 0.85378 1.18165 1.15491 1.03839 0.34488 0.29113 0.37342 1.15917 0.83108 0.82237 0.73346 0.95144 1.18469 0.97532 0.10358 0.47259 0.17409 1.17436 0.81400 0.72511 0.59548 0.84124 0.91277 0.85086 -0.01196 0.17551 0.02196 1.17436 0.81370 0.72476 0.64234 0.85053 0.86646 0.85242 -0.03929 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0.25210 0.51569 0.25832 0.50650 0.27180 0.50799 0.23750 0.50850 0.26428 0.50793 0.25825 0.50808 0.23881 0.50645 0.27317 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 O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.257657 -0.264333 -0.233966 -0.236312 -0.207642 -0.407800 -0.099323 0.108019 -0.583624 -0.398801 0.142905 0.214018 0.234906 -0.714026 -0.256356 -0.266718 -0.662906 -0.659862 0.250016 0.260454 0.252305 0.209376 0.236036 0.339323 0.221191 0.228847 0.212995 0.238453 0.226261 0.237470 0.225997 0.221707 0.254516 0.227222 0.233821 0.253111 0.220375 0.00000 -2.45231421e+00 2.91781748e-01 -1.60769527e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2332 0.7416 -4.0864 7.4900 -114.1879 -95.3158 -110.0349 2.1193 -7.0771 -0.7939 -7.6751 11.1971 -3.5220 2.1193 -7.0771 -0.7939 -35.4222 -18.1939 38.1174 -28.3149 -3.8308 -31.0151 19.2423 -18.0305 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0.000010711 0.000005306 0.000004956 0.000006254 0.000002498 0.000007887 -0.000001738 0.000003747 0.000005768 0.000000606 0.000005351 0.000004595 -0.000001436 0.000008048 0.000004251 0.000013682 -0.000004537 0.000004632 0.000000286 0.000001606 -0.000000627 0.000000420 0.000003762 0.000001070 -0.000000951 -0.000001025 0.000001028 0.000001931 -0.000000033 -0.000004614 0.000002468 -0.000003749 0.000001010 0.000000036 0.000005734 -0.000002196 -0.000002969 0.000000646 0.000000617 0.000003255 -0.000008010 -0.000003440 0.000000748 -0.000003339 0.000000430 0.000001136 -0.000001246 0.000002249 -0.000001715 -0.000001229 -0.000003318 -0.000001034 0.000000102 -0.000001459 -0.000005748 0.000003924 238.13209999999987 AuxInfo=1/0/N:14,17,18,10,15,16,9,7,11,12,13,8,6,3,4,5,1,2/E:(2,3)(5,6)(10,11)(15,16)(17,18)/CRV:9.3,10.3,11.3,14.1,15.1,16.1/rA:37OOO1O1O1NCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s7;s3s6s9;s1s4s8;s2s5s8;s10;s1;s2;s15;s16;s7;s9;s9;s10;s10;s6;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000255944 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.13209999999987 0 1 AuxInfo=1/0/N:14,17,18,10,15,16,9,7,11,12,13,8,6,3,4,5,1,2/E:(2,3)(5,6)(10,11)(15,16)(17,18)/CRV:9.3,10.3,11.3,14.1,15.1,16.1/rA:37OOO1O1O1NCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s7;s3s6s9;s1s4s8;s2s5s8;s10;s1;s2;s15;s16;s7;s9;s9;s10;s10;s6;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9423.inp" -scrdir="/scratch/" chk=000255944-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 000255944 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000167 0.000058 0.092005 0.028295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.494712e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1456.0902161648 218 508 218 69 69 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 37 37 37 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 0 238.13209999999987 AuxInfo=1/0/N:14,17,18,10,15,16,9,7,11,12,13,8,6,3,4,5,1,2/E:(2,3)(5,6)(10,11)(15,16)(17,18)/CRV:9.3,10.3,11.3,14.1,15.1,16.1/rA:37OOO1O1O1NCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s7;s3s6s9;s1s4s8;s2s5s8;s10;s1;s2;s15;s16;s7;s9;s9;s10;s10;s6;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.117816 0.000000 5.652265 5.734012 0.000000 2.331875 3.239965 5.051175 0.000000 4.553241 2.333925 4.270573 4.259079 0.000000 3.571826 3.607934 2.355318 2.831400 2.885442 0.000000 2.833385 3.398505 3.670957 3.784016 3.212419 2.380219 0.000000 2.435828 2.431228 3.611008 2.457186 2.484355 1.464224 1.587372 0.000000 4.270830 4.436368 2.513028 4.711701 3.366229 2.351686 1.551804 2.459751 0.000000 3.273871 3.339693 5.011692 4.738910 3.475392 3.755506 1.542505 2.647331 2.613068 0.000000 4.503034 4.598805 1.257033 4.162600 3.366628 1.393097 2.454419 2.411023 1.536255 3.824623 0.000000 1.381387 2.648527 4.707111 1.253036 3.694975 2.445119 2.649390 1.541698 3.797711 3.513899 3.620660 0.000000 3.337560 1.385673 4.416807 3.211584 1.248577 2.477219 2.576720 1.558811 3.260659 2.918205 3.314915 2.533518 0.000000 4.337778 4.861472 5.672917 6.046411 4.846880 4.905537 2.559099 4.006574 3.174320 1.544152 4.635133 4.803196 4.432219 0.000000 1.501758 4.130677 6.900436 2.774954 5.870477 4.809707 4.312204 3.827657 5.719418 4.673375 5.830277 2.450513 4.626330 5.600550 0.000000 4.529655 1.502269 6.820928 4.542632 2.790723 4.862570 4.696106 3.834650 5.575002 4.356598 5.764900 4.119883 2.460202 5.790174 5.381321 0.000000 2.492555 5.432543 7.003172 3.331866 6.871265 5.205054 4.891049 4.555850 6.112472 5.520216 6.091929 3.219575 5.672382 6.228996 1.530135 6.775587 0.000000 5.373403 2.490788 7.190472 4.719630 3.343297 5.260683 5.717101 4.546389 6.440646 5.668339 6.289205 4.692094 3.209653 7.159218 6.055090 1.530011 7.373815 0.000000 2.515542 4.086020 4.012368 3.757957 4.239168 2.814204 1.106736 2.164039 2.176528 2.159901 2.907097 2.648138 3.456348 2.752945 3.840720 5.484617 4.141764 6.485627 0.000000 4.978956 4.486231 2.936041 5.389994 3.004893 2.965198 2.213621 2.992091 1.106211 2.738713 2.155818 4.477522 3.268647 3.272906 6.471276 5.379352 7.029881 6.266472 3.080993 0.000000 4.842711 5.442671 2.783056 5.473157 4.453773 3.200815 2.232508 3.393605 1.101277 3.141370 2.174494 4.550752 4.330927 3.189006 6.217954 6.608829 6.408620 7.524789 2.422283 1.786442 0.000000 4.021788 3.127699 5.118516 5.156132 2.854121 3.953424 2.180823 2.929678 2.840323 1.108681 3.986188 4.021696 2.636731 2.177639 5.432677 3.838637 6.410200 5.163206 3.081208 2.537017 3.534187 0.000000 2.685792 2.966664 5.795482 4.455892 3.839509 4.182019 2.171058 2.835175 3.543312 1.105933 4.557011 3.237682 3.018971 2.179625 3.930761 3.986951 4.955924 5.357566 2.511481 3.765369 4.099637 1.783756 0.000000 4.000950 3.938469 2.684656 2.609015 3.314778 1.021932 3.357762 2.180693 3.337424 4.696293 2.130883 2.701921 2.949465 5.902513 5.030284 5.108252 5.355790 5.215450 3.694843 3.890237 4.135008 4.852584 5.010506 0.000000 4.973257 5.228360 6.688926 6.807288 5.370544 5.849058 3.520255 4.830973 4.177639 2.195502 5.641738 5.557393 5.003965 1.104866 6.132730 5.940122 6.886520 7.400650 3.765034 4.099770 4.233776 2.522763 2.516902 6.828696 0.000000 5.125532 5.465406 5.275938 6.582676 4.972912 4.977025 2.840863 4.359024 2.869306 2.204448 4.403571 5.383284 4.792218 1.105349 6.462211 6.358896 6.986089 7.657093 3.133589 2.802243 2.663015 2.540905 3.109319 5.998706 1.784000 0.000000 4.149976 5.373203 5.919800 6.038270 5.593771 5.146975 2.819766 4.285257 3.552772 2.199122 4.911608 4.814432 5.008072 1.106336 5.253206 6.451702 5.667640 7.790028 2.555810 3.940383 3.360803 3.105720 2.545739 6.113795 1.785873 1.787453 0.000000 2.123230 3.967792 7.190004 2.462246 5.849276 4.967021 4.878514 4.053916 6.233020 5.278805 6.155164 2.568328 4.621437 6.384860 1.103764 5.080835 2.191188 5.511095 4.581969 6.918348 6.859731 5.881083 4.525923 4.998086 6.895692 7.226215 6.165415 0.000000 2.056439 4.424201 7.677798 3.765696 6.327137 5.609230 4.706307 4.459274 6.206751 4.723504 6.544760 3.266130 5.091935 5.499694 1.101340 5.529951 2.199782 6.365829 4.248401 6.882814 6.663635 5.494177 3.819261 5.940358 5.854411 6.471077 5.119477 1.810930 0.000000 5.128512 2.124381 6.715479 5.280243 2.486269 5.032000 4.695177 4.083342 5.368482 4.195752 5.702099 4.716296 2.589660 5.524029 6.156278 1.104095 7.510479 2.192244 5.618084 4.963701 6.386160 3.434439 4.036361 5.396718 5.598748 5.964853 6.334429 5.987411 6.271539 0.000000 4.606533 2.057151 7.696175 4.965587 3.780913 5.650913 5.177509 4.460434 6.243766 4.618103 6.574459 4.499885 3.279697 5.949220 5.256893 1.101219 6.742619 2.199803 5.848032 6.102546 7.215621 4.207306 4.019657 5.936729 5.949383 6.657669 6.544849 4.957375 5.203362 1.810873 0.000000 3.446605 6.246326 8.064265 4.141764 7.844913 6.252829 5.972888 5.599341 7.216700 6.512907 7.178046 4.193566 6.626027 7.183370 2.166967 7.497119 1.105743 8.026070 5.224933 8.125924 7.501027 7.395323 5.860380 6.328777 7.766050 7.987484 6.579642 2.552811 2.542743 8.304772 7.358319 0.000000 2.797660 5.513735 6.422554 2.857341 6.708546 4.719896 4.890148 4.362014 5.923310 5.789143 5.639132 3.041348 5.573584 6.593929 2.181042 6.899306 1.102556 7.333600 4.179363 6.884907 6.238210 6.623154 5.379731 4.712350 7.368620 7.228166 6.093788 2.515936 3.111645 7.632798 7.024448 1.788059 0.000000 2.729871 5.841467 6.913742 4.011455 7.104763 5.349752 4.682009 4.708601 5.852384 5.264629 6.014801 3.623317 5.947739 5.717101 2.184739 7.233145 1.103615 7.992184 3.767888 6.810477 5.974704 6.261273 4.787188 5.661583 6.388897 6.443103 5.007465 3.108959 2.552231 7.850742 7.204808 1.788998 1.796578 0.000000 5.128523 2.722669 7.473328 4.265227 4.011241 5.383091 5.979601 4.672595 6.831225 6.059569 6.567460 4.462778 3.599415 7.576169 5.565716 2.183204 6.852124 1.103305 6.600459 6.823388 7.894401 5.734778 5.623073 5.209748 7.870953 8.156220 8.077201 4.865028 5.925823 3.108532 2.552972 7.400457 6.790673 7.586632 0.000000 5.632150 2.798045 6.516094 4.680646 2.866848 4.788233 5.600917 4.360251 6.081107 5.760824 5.747497 4.725109 3.026455 7.259507 6.448738 2.181429 7.642305 1.102566 6.432133 5.861113 7.181955 5.206202 5.646284 4.652533 7.612464 7.616961 7.923192 5.939215 6.899538 2.516159 3.111952 8.372447 7.459880 8.234392 1.795344 0.000000 6.370658 3.445145 8.153161 5.802519 4.160400 6.314064 6.679609 5.596361 7.371292 6.480585 7.279591 5.770037 4.190215 7.915256 6.996659 2.166597 8.363924 1.105701 7.484222 7.093738 8.453702 5.874996 6.152317 6.274808 8.041512 8.408541 8.607112 6.426537 7.213326 2.555515 2.541014 8.967047 8.371555 8.989445 1.790496 1.788145 0.000000 C12H19NO5 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 0 238.13209999999987 AuxInfo=1/0/N:14,17,18,10,15,16,9,7,11,12,13,8,6,3,4,5,1,2/E:(2,3)(5,6)(10,11)(15,16)(17,18)/CRV:9.3,10.3,11.3,14.1,15.1,16.1/rA:37OOO1O1O1NCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s7;s3s6s9;s1s4s8;s2s5s8;s10;s1;s2;s15;s16;s7;s9;s9;s10;s10;s6;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3819704 0.3641028 0.2828169 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= 54391 LenC2= 9829 LenP2D= 31510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.58D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 37 MxSgA2= 37. 1 Closed 1 0 1 -897.965891976668 -897.425724254041 0.540167722626 -898.177024818752 -0.751300564711 -898.319654710275 -0.142629891523 -898.440763803012 -0.121109092737 -898.461031559372 -0.020267756360 -898.463825849999 -0.002794290627 -898.464326022778 -0.000500172780 -898.464369922883 -0.000043900104 -898.464374856279 -0.000004933397 -898.464290725973 0.000084130306 -898.464290618613 0.000000107359 -898.464291070743 -0.000000452130 -898.464291266413 -0.000000195670 -898.464291293443 -0.000000027030 -898.464291294655 -0.000000001212 -898.464291294780 -0.000000000126 -898.464291294867 -0.000000000087 -898.464291294849 0.000000000018 -898.464291295 19 8.942706033375e+02 -5.012724841324e+03 1.763899730527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 939524096 MDV= 654435665 LenX= 654435665 LenY= 654387700 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186731. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.07D+02 6.46D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.26D+02 3.28D+00. 111 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.70D-01 3.34D-02. 111 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.55D-04 8.33D-04. 66 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.30D-08 8.54D-06. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.11D-12 6.98D-08. 1 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 4.06D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 515 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.841 -1.429 144.578 -7.519 -2.671 141.216 284.577 11.195 221.005 -22.765 -9.208 247.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2916.100S 2018-02-12T20:28:38.000+01:00 -18.82385 -18.82245 -18.77824 -18.77538 -18.73036 -14.02821 -10.04564 -10.04485 -9.99887 -9.98997 -9.97052 -9.96965 -9.93041 -9.90601 -9.90458 -9.90327 -9.90249 -9.89113 -1.02945 -1.02158 -0.95059 -0.94757 -0.94280 -0.86928 -0.74751 -0.72584 -0.71356 -0.68477 -0.67600 -0.61233 -0.60313 -0.58401 -0.54453 -0.53974 -0.52404 -0.50903 -0.48823 -0.47397 -0.43797 -0.43313 -0.42949 -0.42440 -0.41881 -0.40780 -0.40312 -0.39410 -0.39219 -0.37940 -0.37068 -0.36633 -0.35972 -0.35461 -0.34916 -0.34669 -0.34184 -0.33731 -0.33455 -0.31906 -0.31358 -0.30904 -0.30572 -0.29614 -0.29391 -0.27420 -0.26894 -0.25100 -0.24239 -0.21958 -0.19770 -0.06764 -0.06355 -0.01581 0.02908 0.03995 0.06625 0.07488 0.07850 0.08905 0.09282 0.09532 0.10156 0.11220 0.11792 0.12578 0.12754 0.13432 0.13910 0.14665 0.14806 0.15109 0.15509 0.15701 0.16182 0.17031 0.17736 0.17926 0.18586 0.18704 0.19150 0.19322 0.20096 0.21420 0.22087 0.22570 0.23352 0.23676 0.24680 0.24987 0.25650 0.26242 0.26440 0.27101 0.28175 0.28644 0.29212 0.29993 0.30300 0.30471 0.31311 0.32123 0.33074 0.34096 0.35050 0.37258 0.37577 0.38235 0.38950 0.39291 0.40927 0.41885 0.42253 0.43471 0.44371 0.45106 0.46838 0.47472 0.48637 0.50028 0.51442 0.53160 0.54048 0.54737 0.55916 0.56572 0.58371 0.62491 0.65455 0.67822 0.69870 0.73100 0.74663 0.76196 0.77016 0.79171 0.80060 0.82954 0.83270 0.83706 0.84541 0.86184 0.86866 0.87539 0.89470 0.89808 0.90520 0.91667 0.93037 0.94271 0.94914 0.98992 0.99602 1.01856 1.02657 1.05344 1.06501 1.07230 1.07618 1.07896 1.08307 1.09996 1.10687 1.12368 1.12952 1.14022 1.18202 1.18455 1.20679 1.22723 1.26371 1.28516 1.29711 1.36340 1.39370 1.45410 1.51711 1.67968 1.70429 1.73783 1.76030 1.80763 22.35970 22.45577 22.47680 22.47981 22.50528 22.56953 22.60226 22.60337 22.61898 22.66153 22.67525 22.68588 31.51027 41.50893 41.51489 41.53965 41.56305 41.56623 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 O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.257731 -0.264437 -0.233994 -0.236326 -0.207660 -0.407693 -0.098950 0.107588 -0.583716 -0.398674 0.143034 0.214113 0.235149 -0.713951 -0.256413 -0.266688 -0.662941 -0.659890 0.249926 0.260438 0.252290 0.209306 0.235951 0.339343 0.221172 0.228813 0.212964 0.238482 0.226274 0.237440 0.226007 0.221717 0.254515 0.227230 0.233823 0.253108 0.220382 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 O O O O O N C C C C C C C C C C C C -0.257731 -0.264437 -0.233994 -0.236326 -0.207660 -0.068350 0.150976 0.107588 -0.070989 0.046583 0.143034 0.214113 0.235149 -0.051002 0.208342 0.196759 0.040520 0.047424 0.00000 -2.17471234e+00 -2.74950120e-01 1.96934289e+00 1.65840945e+02 -1.42856093e+00 1.44578446e+02 -7.51888816e+00 -2.67090626e+00 1.41215747e+02 -10.6342 -9.2884 -7.4897 -0.0007 0.0006 0.0009 19.8332 34.8477 42.8397 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3268 34.7386 42.8036 53.7568 61.6079 79.4762 89.2702 99.0620 102.2613 130.4156 136.0598 149.7528 190.9706 204.2062 216.8249 231.9542 273.9127 282.8520 304.1869 320.3095 326.5565 338.4084 398.1329 427.4119 437.2913 449.3210 499.1083 548.6716 571.4970 620.5920 650.2999 717.2470 725.9773 731.0566 744.1607 786.1177 803.2418 813.4173 817.4572 823.9481 873.1635 914.5475 929.4306 972.1361 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