Gaussian 09 GINC-KIMIK2033 CBGUSER 000208998 EM64L-G09RevD.01 12-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 306.2075999999998 0 1 AuxInfo=1/0/N:22,23,24,21,19,20,10,11,7,15,14,13,9,8,12,6,16,17,18,5,1,2,3,4/E:(1,2)(5,6)(7,8)(10,11)(17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.2/rA:47OOOON2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s6;s8;s8;;s5s12;s12;s12;s2s15;s3s14;s4s16s17;s10;s11;s19s20;s2;s3;s4;s6;s7;s7;s9;s9;s10;s11;s13;s14;s15;s19;s20;s21;s1;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14720.inp" -scrdir="/scratch/" chk=000208998.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 000208998 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 19 19 20 20 21 22 22 22 23 23 23 24 24 24 9 38 16 22 17 23 18 24 6 13 7 9 25 8 26 27 10 11 28 29 19 30 20 31 13 14 15 32 17 33 16 34 18 18 21 35 21 36 37 39 40 41 42 43 44 45 46 47 1.4307 0.9852 1.3751 1.4508 1.3683 1.4521 1.3862 1.4546 1.4787 1.2912 1.5451 1.5507 1.1246 1.5034 1.1103 1.1114 1.4041 1.4032 1.1043 1.105 1.3968 1.0885 1.3978 1.0887 1.4894 1.3951 1.4036 1.1055 1.4117 1.0883 1.3974 1.0879 1.4203 1.4095 1.3989 1.0892 1.3981 1.0894 1.088 1.0939 1.0941 1.0973 1.0956 1.0968 1.0931 1.0972 1.0913 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 16 17 18 6 5 5 5 7 7 9 6 6 6 8 8 26 7 7 10 1 1 1 6 6 28 8 8 19 8 8 20 13 13 14 5 5 12 12 12 17 12 12 16 2 2 15 3 3 14 4 4 16 10 10 21 11 11 21 19 19 20 2 2 2 39 39 40 3 3 3 42 42 43 4 4 4 45 45 46 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 38 22 23 24 13 7 9 25 9 25 25 8 26 27 26 27 27 10 11 11 6 28 29 28 29 29 19 30 30 20 31 31 14 15 15 12 32 32 17 33 33 16 34 34 15 18 18 14 18 18 16 17 17 21 35 35 21 36 36 20 37 37 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 109.6674 117.6289 118.677 114.4249 121.5489 113.3884 105.7766 110.0656 109.765 109.842 107.7912 112.8209 109.4162 109.5431 110.9669 108.8998 104.8836 120.1602 120.2978 119.5389 110.0622 109.3573 103.0025 111.948 111.8778 110.2133 120.1067 120.0816 119.8113 120.1018 120.1834 119.7148 118.0437 121.1918 120.7597 119.5878 126.2514 114.1605 119.6824 122.0058 118.3104 119.3903 119.0226 121.5858 124.8195 113.9694 121.2054 111.9741 127.316 120.7009 122.554 118.9724 118.2571 120.2431 119.8295 119.9273 120.2438 119.7805 119.9757 119.7651 120.1052 120.1296 110.3783 110.2391 101.5821 111.8871 111.3064 110.9985 101.6471 110.223 109.7859 111.9903 112.0553 110.7842 109.666 110.4523 101.8963 111.364 111.1424 111.9313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 38 38 38 22 22 16 16 16 23 23 17 17 17 24 24 18 18 18 13 13 13 6 6 5 5 5 9 9 9 25 25 25 5 5 5 7 7 7 25 25 25 6 6 26 26 27 27 7 7 11 11 7 7 10 10 8 8 30 30 8 8 31 31 14 14 15 15 13 13 15 15 13 13 14 14 12 12 33 33 12 12 34 34 2 2 15 15 3 3 14 14 10 10 35 35 11 11 36 36 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 9 9 9 16 16 22 22 22 17 17 23 23 23 18 18 24 24 24 6 6 6 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 19 19 19 19 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 6 28 29 15 18 39 40 41 14 18 42 43 44 16 17 45 46 47 7 9 25 12 32 8 26 27 8 26 27 8 26 27 1 28 29 1 28 29 1 28 29 10 11 10 11 10 11 19 30 19 30 20 31 20 31 21 35 21 35 21 36 21 36 5 32 5 32 17 33 17 33 16 34 16 34 3 18 3 18 2 18 2 18 4 17 4 17 4 16 4 16 20 37 20 37 19 37 19 37 60.7369 -62.6337 -179.826 -0.066 -179.2087 62.0521 -62.0588 -179.7966 179.1837 0.2739 -175.3646 -56.4587 65.8453 60.8053 -124.6378 -65.9281 57.1761 176.25 -62.431 177.2342 61.052 -178.712 1.0756 79.9419 -44.11 -158.5733 -162.012 73.9361 -40.5272 -43.6635 -167.7154 77.8213 -71.4582 50.3858 174.6656 165.8686 -72.2874 51.9924 46.2583 168.1022 -67.6179 68.1785 -112.4617 -168.6272 10.7326 -53.6699 125.6898 179.6486 -0.1441 0.2839 -179.5088 -179.5946 0.3848 -0.2309 179.7485 -0.1177 179.9662 179.6756 -0.2406 0.0113 -179.9683 -179.9682 0.0522 156.7557 -23.0566 -24.0337 156.1541 179.7184 -0.7174 0.5042 -179.9316 -179.1184 1.2963 0.0709 -179.5144 -179.6636 -0.672 0.7561 179.7478 -179.5746 -0.4904 -0.0003 179.0839 -5.906 179.5 174.9169 0.3229 4.2932 179.0853 -174.531 0.261 -0.1032 179.9971 179.8129 -0.0868 0.1564 -179.9438 -179.864 0.0357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 237 282 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 15055 LenP2D= 46048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.47D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00240 0.00281 0.00299 0.00686 0.00818 0.00833 0.00964 0.01019 0.01132 0.01346 0.01694 0.01846 0.01879 0.01946 0.01966 0.02002 0.02017 0.02055 0.02079 0.02091 0.02094 0.02104 0.02106 0.02114 0.02117 0.02118 0.02120 0.02225 0.02988 0.03437 0.04122 0.04431 0.04531 0.04941 0.05235 0.05415 0.05765 0.07022 0.09053 0.09861 0.09952 0.10067 0.10598 0.10649 0.10667 0.11623 0.12583 0.13568 0.15158 0.15568 0.15851 0.15905 0.15969 0.15995 0.15997 0.16000 0.16001 0.16002 0.16004 0.16007 0.16033 0.16039 0.16059 0.16079 0.16140 0.16509 0.16828 0.19029 0.20631 0.21913 0.21989 0.22029 0.22441 0.23429 0.23449 0.23559 0.24101 0.24805 0.24926 0.24945 0.24960 0.25226 0.25752 0.26695 0.28417 0.28542 0.31255 0.32004 0.32423 0.32562 0.33052 0.33134 0.33179 0.33239 0.33377 0.33887 0.33981 0.34180 0.34290 0.34307 0.34363 0.34433 0.34604 0.34827 0.34895 0.34908 0.34954 0.34977 0.35025 0.35042 0.35122 0.35667 0.36790 0.38160 0.38607 0.39556 0.41104 0.41543 0.41638 0.41966 0.44025 0.44706 0.45165 0.45542 0.45721 0.45926 0.46021 0.46855 0.47921 0.49691 0.50484 0.51964 0.67661 0.70480 RFO step: Lambda=-1.13335924D-07. 1 2 3 0.00201560 0.00000462 0.00000000 0.00000179 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.76493 1.87986 2.65650 2.77104 2.64411 2.78473 2.65555 2.79700 2.79934 2.47296 2.95417 2.92064 2.10515 2.87154 2.09032 2.09376 2.68369 2.68073 2.10130 2.08446 2.66966 2.07433 2.67128 2.07208 2.78635 2.66494 2.68601 2.09948 2.67690 2.06896 2.65427 2.06523 2.71458 2.69248 2.67394 2.07135 2.67160 2.07078 2.07077 2.09163 2.09085 2.07855 2.08142 2.07989 2.09209 2.08105 2.09392 2.08004 1.85027 2.04575 2.11268 2.05266 2.07416 1.92450 1.86316 1.94861 1.92488 1.89603 1.90667 1.97577 1.87947 1.87271 1.93179 1.92506 1.87516 2.10427 2.11182 2.06663 1.94311 1.93430 1.84486 1.90159 1.93351 1.90595 2.11029 2.08381 2.08905 2.11013 2.08188 2.09117 2.07879 2.11158 2.09282 2.14044 2.12651 2.01623 2.10956 2.11629 2.05727 2.08706 2.05815 2.13780 2.16131 2.00668 2.11483 1.99366 2.19655 2.09206 2.13159 2.07594 2.06985 2.09625 2.09282 2.09411 2.09688 2.09126 2.09505 2.08619 2.09813 2.09886 1.94310 1.93725 1.83388 1.91249 1.91751 1.91836 1.81963 1.94113 1.93788 1.93618 1.91489 1.91264 1.93039 1.92520 1.83174 1.92355 1.93136 1.91985 0.89945 -1.22009 3.00017 -0.05644 3.05639 1.11088 -1.02464 -3.09746 -2.70168 0.48606 2.90497 -1.29059 0.84419 1.05338 -2.20547 -1.07743 1.05510 3.12230 -1.69279 2.49932 0.41669 3.11847 -0.02623 1.26771 -0.87357 -2.88748 -2.96212 1.17979 -0.83412 -0.87293 -3.01421 1.25507 -0.92179 1.21671 -2.96943 -3.01262 -0.87413 1.22291 1.18781 -2.95688 -0.85983 1.45186 -1.65656 -2.71936 0.45541 -0.64657 2.52820 -3.11003 0.03963 -0.00076 -3.13429 3.10949 -0.02770 0.00037 -3.13682 0.00121 -3.13601 3.13472 -0.00251 -0.00043 -3.13909 3.13674 -0.00192 3.10911 -0.02956 -0.03167 3.11285 -3.13265 -0.00301 0.00814 3.13778 -3.13365 -0.01225 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-0.00005 0.00006 -0.00004 -0.00055 -0.00060 -0.00052 -0.00011 -0.00047 0.00003 0.00003 0.00005 0.00421 0.00517 -0.00292 -0.00306 -0.00289 0.00009 -0.00038 0.00003 0.00000 -0.00003 0.00084 0.00077 0.00078 0.00021 -0.00025 -0.00098 -0.00074 -0.00090 -0.00100 -0.00077 -0.00092 -0.00090 -0.00067 -0.00082 -0.00037 -0.00030 -0.00038 -0.00024 -0.00017 -0.00026 -0.00037 -0.00030 -0.00039 -0.00103 -0.00024 -0.00123 -0.00043 -0.00121 -0.00042 0.00050 0.00020 -0.00028 -0.00057 -0.00054 -0.00043 0.00023 0.00035 0.00004 -0.00012 0.00033 0.00017 0.00005 0.00000 -0.00007 -0.00012 -0.00044 -0.00001 -0.00007 0.00036 0.00043 0.00036 0.00006 -0.00001 -0.00038 -0.00029 -0.00001 0.00008 0.00075 -0.00016 0.00082 -0.00009 -0.00033 0.00005 -0.00042 -0.00004 -0.00028 0.00020 -0.00063 -0.00014 -0.00036 -0.00081 0.00064 0.00020 0.00025 -0.00001 0.00041 0.00015 -0.00029 -0.00003 -0.00024 0.00002 2.76498 1.87989 2.65651 2.77102 2.64410 2.78471 2.65551 2.79698 2.79945 2.47299 2.95404 2.92063 2.10515 2.87149 2.09032 2.09378 2.68370 2.68066 2.10131 2.08444 2.66965 2.07432 2.67128 2.07207 2.78634 2.66493 2.68604 2.09949 2.67683 2.06896 2.65429 2.06522 2.71455 2.69245 2.67395 2.07135 2.67159 2.07078 2.07076 2.09163 2.09086 2.07855 2.08140 2.07993 2.09214 2.08104 2.09395 2.08003 1.85020 2.04574 2.11229 2.05276 2.07411 1.92434 1.86316 1.94861 1.92501 1.89607 1.90667 1.97573 1.87941 1.87288 1.93166 1.92505 1.87524 2.10423 2.11184 2.06663 1.94315 1.93433 1.84485 1.90159 1.93352 1.90587 2.11030 2.08377 2.08910 2.11013 2.08184 2.09120 2.07882 2.11156 2.09281 2.14051 2.12647 2.01621 2.10950 2.11632 2.05730 2.08711 2.05810 2.13780 2.16133 2.00671 2.11477 1.99392 2.19617 2.09215 2.13172 2.07576 2.06985 2.09624 2.09282 2.09412 2.09689 2.09125 2.09505 2.08617 2.09815 2.09886 1.94316 1.93723 1.83385 1.91248 1.91751 1.91836 1.81965 1.94093 1.93818 1.93614 1.91473 1.91271 1.93038 1.92524 1.83173 1.92351 1.93142 1.91982 0.89890 -1.22069 2.99965 -0.05655 3.05593 1.11091 -1.02462 -3.09741 -2.69747 0.49123 2.90205 -1.29365 0.84130 1.05348 -2.20585 -1.07740 1.05510 3.12227 -1.69195 2.50009 0.41747 3.11869 -0.02647 1.26673 -0.87431 -2.88838 -2.96313 1.17902 -0.83505 -0.87383 -3.01487 1.25425 -0.92215 1.21641 -2.96982 -3.01286 -0.87430 1.22266 1.18745 -2.95718 -0.86022 1.45083 -1.65680 -2.72058 0.45497 -0.64778 2.52778 -3.10953 0.03983 -0.00104 -3.13486 3.10895 -0.02812 0.00060 -3.13647 0.00125 -3.13614 3.13505 -0.00234 -0.00038 -3.13909 3.13667 -0.00204 3.10867 -0.02957 -0.03174 3.11321 -3.13222 -0.00265 0.00820 3.13777 -3.13403 -0.01254 0.00875 3.13025 -3.11508 -0.01753 0.03815 3.13569 3.09433 -0.01642 -0.02621 -3.13696 -0.08197 -3.10622 3.03135 0.00711 0.07380 3.10188 -3.01825 0.00982 -0.00100 -3.14095 3.13639 -0.00356 0.00057 3.14051 3.13927 -0.00397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000014 0.009725 0.002017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.157820e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 19 19 20 20 21 22 22 22 23 23 23 24 24 24 9 38 16 22 17 23 18 24 6 13 7 9 25 8 26 27 10 11 28 29 19 30 20 31 13 14 15 32 17 33 16 34 18 18 21 35 21 36 37 39 40 41 42 43 44 45 46 47 1.4631 0.9948 1.4058 1.4664 1.3992 1.4736 1.4053 1.4801 1.4813 1.3086 1.5633 1.5455 1.114 1.5196 1.1062 1.108 1.4201 1.4186 1.112 1.103 1.4127 1.0977 1.4136 1.0965 1.4745 1.4102 1.4214 1.111 1.4166 1.0948 1.4046 1.0929 1.4365 1.4248 1.415 1.0961 1.4137 1.0958 1.0958 1.1068 1.1064 1.0999 1.1014 1.1006 1.1071 1.1012 1.1081 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 16 17 18 6 5 5 5 7 7 9 6 6 6 8 8 26 7 7 10 1 1 1 6 6 28 8 8 19 8 8 20 13 13 14 5 5 12 12 12 17 12 12 16 2 2 15 3 3 14 4 4 16 10 10 21 11 11 21 19 19 20 2 2 2 39 39 40 3 3 3 42 42 43 4 4 4 45 45 46 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 38 22 23 24 13 7 9 25 9 25 25 8 26 27 26 27 27 10 11 11 6 28 29 28 29 29 19 30 30 20 31 31 14 15 15 12 32 32 17 33 33 16 34 34 15 18 18 14 18 18 16 17 17 21 35 35 21 36 36 20 37 37 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 106.0127 117.2131 121.0476 117.6085 118.8408 110.2659 106.7514 111.6471 110.2874 108.6348 109.244 113.2034 107.6857 107.2985 110.6832 110.2979 107.4385 120.566 120.9984 118.4092 111.3319 110.8273 105.7029 108.9528 110.782 109.2029 120.911 119.3937 119.6937 120.9014 119.2831 119.815 119.1058 120.9846 119.9095 122.6381 121.8401 115.5216 120.869 121.2545 117.8731 119.5796 117.923 122.4867 123.8337 114.9745 121.171 114.2284 125.8532 119.8664 122.1311 118.9425 118.5938 120.1063 119.9097 119.9835 120.1424 119.8201 120.0373 119.5297 120.2142 120.256 111.3315 110.9964 105.0738 109.5774 109.8652 109.9137 104.2573 111.2186 111.0322 110.9349 109.715 109.5862 110.603 110.3059 104.9509 110.2114 110.6588 109.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 38 38 38 22 22 16 16 16 23 23 17 17 17 24 24 18 18 18 13 13 13 6 6 5 5 5 9 9 9 25 25 25 5 5 5 7 7 7 25 25 25 6 6 26 26 27 27 7 7 11 11 7 7 10 10 8 8 30 30 8 8 31 31 14 14 15 15 13 13 15 15 13 13 14 14 12 12 33 33 12 12 34 34 2 2 15 15 3 3 14 14 10 10 35 35 11 11 36 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 9 9 9 16 16 22 22 22 17 17 23 23 23 18 18 24 24 24 6 6 6 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 19 19 19 19 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 6 28 29 15 18 39 40 41 14 18 42 43 44 16 17 45 46 47 7 9 25 12 32 8 26 27 8 26 27 8 26 27 1 28 29 1 28 29 1 28 29 10 11 10 11 10 11 19 30 19 30 20 31 20 31 21 35 21 35 21 36 21 36 5 32 5 32 17 33 17 33 16 34 16 34 3 18 3 18 2 18 2 18 4 17 4 17 4 16 4 16 20 37 20 37 19 37 19 51.5347 -69.9059 171.8972 -3.2339 175.1184 63.6488 -58.7077 -177.4711 -154.7951 27.8492 166.4425 -73.9453 48.3685 60.3544 -126.3641 -61.7321 60.453 178.8944 -96.9895 143.2004 23.8748 178.6754 -1.5026 72.6342 -50.0519 -165.4405 -169.717 67.5969 -47.7917 -50.0153 -172.7013 71.9101 -52.8145 69.7122 -170.136 -172.6107 -50.084 70.0679 68.0568 -169.4165 -49.2647 83.1855 -94.9139 -155.8077 26.0929 -37.0456 144.855 -178.1915 2.2705 -0.0437 -179.5817 178.1606 -1.587 0.0212 -179.7264 0.0696 -179.6804 179.6062 -0.1438 -0.0245 -179.8564 179.7217 -0.1102 178.139 -1.6935 -1.8144 178.3531 -179.4876 -0.1725 0.4663 179.7814 -179.545 -0.7017 0.502 179.3452 -178.5237 -0.995 2.1387 179.6674 177.3108 -0.9435 -1.4775 -179.7318 -4.6808 -177.9848 173.7196 0.4156 4.2494 177.7707 -172.9698 0.5514 -0.0716 -179.9622 179.6782 -0.2124 0.0494 179.9399 179.8809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 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8.141141 3.787920 3.565606 2.521415 1.403200 4.924914 2.425495 0.000000 5.054289 3.711604 3.604214 4.205142 2.405093 3.790862 4.463372 4.571152 4.792881 5.399999 4.441756 0.000000 4.109006 4.976283 4.773036 5.693034 1.291196 2.419078 3.072057 3.199234 3.654271 4.002128 3.369090 1.489372 0.000000 6.180923 4.174417 2.304472 3.704636 3.614032 4.865489 5.461139 5.234052 6.008529 5.868210 4.927145 1.395062 2.473485 0.000000 5.209343 2.457251 4.171059 3.732221 2.895548 4.362907 5.075247 5.494936 4.993321 6.476942 5.366693 1.403592 2.520642 2.432933 0.000000 6.443755 1.375064 3.734731 2.461240 4.279060 5.752675 6.449767 6.786585 6.337653 7.751251 6.515425 2.418288 3.793665 2.802950 1.397448 0.000000 7.258105 3.639062 1.368282 2.408555 4.805799 6.154751 6.772641 6.594435 7.174221 7.267108 6.177508 2.426827 3.776864 1.411682 2.812061 2.428932 0.000000 7.391873 2.344140 2.489431 1.386186 5.093030 6.547492 7.214756 7.287304 7.335306 8.121094 6.891734 2.822185 4.311115 2.451821 2.454980 1.420333 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3.869905 6.129126 4.711451 6.002466 7.177935 7.144330 6.521202 6.541743 7.112858 5.814483 9.598066 8.832375 3.108841 2.826429 3.052106 0.000000 1.994791 8.102622 9.260699 9.751946 3.401959 2.214231 2.739466 4.048092 1.104987 4.435782 5.245191 5.805739 4.564899 6.978379 6.069272 7.425085 8.195018 8.409865 5.827113 6.463836 6.711971 7.533733 10.580822 10.218466 2.584551 3.218870 2.357972 1.812119 0.000000 4.777824 9.333009 8.429673 10.007423 4.231685 3.088696 2.728554 2.165249 4.098321 1.088494 3.413862 5.866280 4.412569 6.418576 6.885640 8.202889 7.830189 8.643254 2.155844 3.884956 3.408533 9.329016 9.881282 10.851613 2.480819 3.793824 2.682503 4.980985 3.917092 0.000000 6.144344 6.984363 6.687602 7.668629 3.731343 3.767449 2.732437 2.165751 4.989621 3.414911 1.088731 4.195689 3.339416 4.804316 4.897485 5.989499 5.932416 6.466289 3.885268 2.155857 3.408060 7.054922 7.960997 8.798305 4.330280 2.373577 3.544983 5.028084 5.414045 4.317867 0.000000 4.755350 5.844453 4.785473 6.193999 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2.116800 2.633346 3.450251 3.212278 3.960985 3.665625 3.416000 2.195446 1.110999 2.649288 3.484408 4.636848 4.064383 4.893397 4.234124 4.019224 4.394919 6.266669 6.236589 7.251987 2.332246 4.030978 4.315424 4.617945 4.619848 4.091522 3.675845 0.000000 6.074869 5.314245 2.521847 4.591050 4.024658 4.962321 5.690104 5.183922 6.181793 5.564534 4.835967 2.188510 2.718427 1.094844 3.452589 3.912562 2.157650 3.437089 5.630795 4.909751 5.318120 6.188864 3.925033 5.707340 4.717815 6.079265 6.640932 6.738957 6.937084 6.165409 4.940129 2.407783 0.000000 4.386825 2.785271 5.329232 4.674460 2.573417 3.994583 4.678906 5.158577 4.465903 6.364568 4.824076 2.160910 2.708749 3.426024 1.092871 2.194573 3.938047 3.479550 7.136325 5.801236 6.894963 2.571663 6.312340 5.228804 4.711814 4.296273 5.663359 4.306647 5.562828 6.896833 4.098860 3.802758 4.338203 0.000000 7.645945 10.243312 8.443487 10.330826 6.067703 5.398713 4.729915 3.454328 6.700766 2.177504 3.917103 6.812004 5.772853 6.922072 7.967937 9.037820 8.149739 9.144047 1.096113 3.438548 2.180337 10.454680 9.877287 11.606546 4.857626 5.570092 4.820835 7.271328 6.642214 2.503040 5.013594 4.967091 6.267778 8.122859 0.000000 7.855247 7.299952 6.417713 7.425292 5.215146 5.518187 4.733355 3.452546 6.958971 3.916224 2.177062 5.029403 4.778461 5.166435 5.687048 6.366583 5.933239 6.499094 3.438828 1.095809 2.179548 7.557584 7.776224 8.800137 5.692205 4.788811 5.531190 7.055599 7.509792 5.013894 2.503685 4.632969 5.068985 5.933135 4.346870 0.000000 8.624487 9.344495 7.406661 9.135927 6.361159 6.225040 5.466969 3.947835 7.711546 3.443961 3.444402 6.400000 5.824712 6.293290 7.423004 8.216380 7.234223 8.154052 2.182556 2.181887 1.095802 9.704199 8.785797 10.539043 5.973832 5.958668 5.951811 8.082292 7.975233 4.347878 4.348188 5.206313 5.758625 7.740547 2.514220 2.514411 0.000000 0.994780 5.967190 7.283329 7.520761 2.303411 2.561884 3.977566 5.063847 1.983271 5.872575 5.672940 3.910554 3.128539 5.082455 4.024477 5.256677 6.114874 6.205055 7.041957 6.876311 7.487301 5.619169 8.340407 7.905182 3.002484 4.112180 4.442162 2.420927 2.863207 5.822364 5.450708 3.756888 5.444716 3.488934 7.786597 7.514392 8.490008 0.000000 5.741936 2.134514 6.523399 4.816345 4.748080 6.050713 6.742827 7.391288 6.093260 8.653836 7.011418 4.233183 4.993697 5.207075 2.860320 2.791247 5.180653 4.142911 9.456507 7.977640 9.157030 1.106843 7.086794 4.741831 6.834635 6.173913 7.625842 5.701709 7.176069 9.148015 6.146920 6.073669 6.244478 2.348631 10.458527 7.965710 9.970654 4.827743 0.000000 6.420828 2.130047 6.399275 4.694001 4.739959 6.032084 6.329880 6.747788 6.374514 8.084205 6.088243 4.161360 4.933518 5.106179 2.830124 2.750785 5.081047 4.065698 8.749594 6.943146 8.247211 1.106430 7.103604 5.022571 6.889423 5.622468 7.284028 5.887680 7.453562 8.742014 5.098684 5.986095 6.134256 2.374230 9.808667 6.763208 8.999343 5.568171 1.808312 0.000000 7.492155 2.049140 6.953150 4.643315 6.197389 7.533868 8.006406 8.482926 7.709028 9.791501 7.849828 5.349350 6.314185 6.094400 3.935468 3.328840 5.732928 4.443099 10.451592 8.654972 9.939315 1.099921 7.314076 4.439028 8.344673 7.326253 8.936083 7.232564 8.795090 10.414200 6.883445 7.362048 7.182551 3.665083 11.491666 8.422381 10.650557 6.586645 1.806190 1.806387 0.000000 9.828821 6.403778 2.045524 3.897248 8.014772 9.154857 9.901821 9.340119 10.219609 9.699349 8.700542 5.664467 6.790609 4.339317 6.152029 5.499477 3.338910 4.099978 9.469784 8.440719 8.844833 7.812303 1.101438 4.644073 8.959784 10.134418 10.899389 10.686071 11.051581 10.362591 8.629959 6.687722 4.296976 7.241322 9.975690 8.162026 8.894746 9.044939 8.142537 8.147665 8.410868 0.000000 9.793465 5.131104 2.134702 2.397112 7.810298 9.111530 9.761511 9.286106 10.124812 9.883581 8.475810 5.367588 6.711015 4.264426 5.465106 4.500718 2.921677 3.077231 9.746722 8.311718 8.981655 6.583582 1.100631 3.215006 9.137287 9.794833 10.826584 10.409407 11.064451 10.641319 8.188546 6.877096 4.631876 6.519736 10.411474 7.886896 9.103722 8.916798 7.086340 6.941807 7.038718 1.814074 0.000000 8.916087 5.133733 2.137333 2.832352 7.348761 8.612670 9.519074 9.225866 9.472235 9.776422 8.662310 4.995581 6.262582 3.921310 5.181787 4.375536 2.753253 3.067829 9.803934 8.690181 9.277713 6.537559 1.107088 3.197066 8.546842 9.649841 10.528629 9.863951 10.375589 10.383813 8.429566 6.406820 4.244825 6.218930 10.426045 8.482087 9.528427 8.056912 6.766194 7.057411 7.083543 1.805966 1.803877 0.000000 8.571067 2.240611 4.850733 2.133211 7.113763 8.589399 9.350005 9.481858 9.073419 10.526677 8.786047 5.208085 6.605925 5.147825 4.244098 2.903576 4.112357 2.782451 10.906402 9.233376 10.304509 3.430617 4.597199 1.101243 9.038978 9.012664 10.388382 8.998358 10.153649 11.189512 8.074745 7.368337 6.139732 4.804854 11.812696 8.916658 10.806464 7.576541 3.899030 4.279191 3.444212 5.666686 4.239480 4.180973 0.000000 8.679213 3.506479 3.997811 2.134666 7.353902 8.778186 9.709824 9.748800 9.332379 10.611159 9.159720 5.226110 6.622348 4.792267 4.674596 3.486908 3.632627 2.771984 10.909131 9.499658 10.384543 4.816870 3.408816 1.108055 9.014835 9.573307 10.734096 9.468952 10.353388 11.214028 8.630120 7.180696 5.594887 5.456785 11.706012 9.259908 10.821386 7.711972 5.049307 5.630771 5.064985 4.377013 3.308352 2.691904 1.812089 0.000000 9.982996 3.780006 4.588522 2.059830 8.341458 9.806799 10.526593 10.441814 10.462169 11.367056 9.638452 6.149544 7.616508 5.685700 5.477049 4.100990 4.370288 3.341156 11.546455 9.844944 10.824404 5.096122 3.860580 1.100708 10.132469 10.274716 11.598943 10.482248 11.520498 12.092502 9.022661 8.202314 6.514674 6.234545 12.386200 9.411002 11.164183 8.999449 5.659243 5.799387 5.088975 4.796302 3.220906 3.557510 1.810964 1.809311 0.000000 0.3103354 0.1234474 0.1026580 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= 276 276 276 276 276 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 15123 LenP2D= 46169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.42D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 274 275 275 275 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1091.61834114504 -1091.72181368812 -0.103472543087 -1091.92250459839 -0.200690910263 -1091.93704138418 -0.014536785791 -1091.95869388536 -0.021652501179 -1091.96123714326 -0.002543257900 -1091.96132081441 -0.000083671152 -1091.96136439413 -0.000043579726 -1091.96136798694 -0.000003592806 -1091.96127218020 0.000095806739 -1091.96127253041 -0.000000350210 -1091.96127252509 0.000000005322 -1091.96127275240 -0.000000227313 -1091.96127276589 -0.000000013485 -1091.96127276676 -0.000000000876 -1091.96127276689 -0.000000000126 -1091.96127276691 -0.000000000025 -1091.96127277 17 1.087760546459e+03 -6.546408324466e+03 2.367710072087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.84754213e-01 -4.19815438e-01 3.80301881e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005659117 0.024618086 -0.006005963 -0.008650312 -0.001808594 0.008083121 -0.001864325 -0.003681997 -0.009236565 -0.001120614 -0.004590631 0.006871734 0.007360074 0.009040349 0.007226511 0.007732898 0.007752667 0.009466011 0.004456674 -0.003196519 0.008328749 0.000204165 0.000429880 0.010918178 0.007562251 -0.002577258 -0.006384527 0.001815871 0.003495086 -0.001147871 -0.001216486 -0.002875700 0.002510352 0.019735365 -0.002182214 -0.004275945 -0.020265538 -0.005309831 -0.006266652 -0.002513972 -0.001450021 0.003790682 -0.002531781 0.005064558 0.009018799 0.004381868 0.000814609 -0.009686365 0.017776586 0.002509584 0.001198593 0.011688501 -0.004821119 -0.005938921 0.005943058 0.004152703 -0.008615546 -0.005081525 -0.010843574 -0.000139235 0.000716911 -0.006894931 -0.008161924 -0.012635914 -0.002709022 0.001364350 0.000479215 -0.009534259 -0.010991328 -0.012193530 -0.007604450 0.006592306 -0.001220861 -0.002524360 0.008447971 -0.001574473 0.001359519 -0.002685090 -0.001881379 0.003314940 -0.001871336 0.000945796 -0.008892964 0.002465925 0.000397812 -0.005411588 0.000739358 0.002412054 0.005251771 0.000559737 -0.002338412 -0.000545383 0.004558458 0.002594766 0.004163124 -0.002210160 0.001803309 -0.001181487 -0.003131628 0.003077379 0.001139677 0.001831203 0.002620784 0.001122584 -0.003773407 -0.001871257 -0.004188853 -0.000179655 0.000642593 -0.003276804 -0.004056518 -0.005271334 -0.003293779 -0.000822875 0.004874338 0.006666615 0.001904483 0.006156802 -0.002231136 0.004968776 0.003187069 0.003119153 0.007249279 -0.007311501 -0.001359058 -0.003999343 -0.004574109 -0.001506958 -0.001968408 -0.007738447 0.002860826 -0.001909376 -0.002329268 0.003482530 0.001099906 -0.000715963 0.008659201 -0.005932275 -0.008006019 0.005475031 0.000196432 0.024618086 0.006232524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1091.98302855637 -1091.98370700476 -0.000678448384 -1091.98369763027 0.000009374487 -1091.98371364230 -0.000016012030 -1091.98373364095 -0.000019998648 -1091.98373331089 0.000000330055 -1091.98373428963 -0.000000978733 -1091.98373443535 -0.000000145723 -1091.98373448696 -0.000000051607 -1091.98373448994 -0.000000002981 -1091.98373449004 -0.000000000103 -1091.98373449010 -0.000000000060 -1091.98373449014 -0.000000000044 -1091.98373449 13 1.086641876905e+03 -6.528647818565e+03 2.359478545113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801083 -18.786555 -18.786532 -18.743729 -13.995460 -9.972339 -9.968415 -9.966350 -9.956555 -9.943430 -9.942069 -9.941060 -9.934294 -9.931637 -9.918650 -9.914137 -9.905656 -9.905360 -9.904875 -9.904351 -9.904042 -9.903810 -9.903341 -9.901682 -0.980758 -0.965295 -0.948953 -0.914661 -0.844636 -0.781069 -0.775174 -0.722381 -0.698063 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0.267494 0.273653 0.274924 0.281791 0.287040 0.290405 0.294895 0.299309 0.302499 0.308313 0.310221 0.314466 0.321817 0.325338 0.334889 0.340926 0.341939 0.346682 0.354430 0.359024 0.366665 0.369508 0.373217 0.375446 0.376852 0.385142 0.388287 0.392122 0.398618 0.405308 0.411371 0.414538 0.421163 0.428789 0.432619 0.436266 0.441672 0.452519 0.454544 0.457012 0.467861 0.485300 0.490415 0.496780 0.515747 0.524133 0.549508 0.556997 0.566799 0.575265 0.587232 0.600559 0.605155 0.617004 0.621030 0.628520 0.638071 0.645847 0.659071 0.671266 0.680723 0.688637 0.701617 0.727726 0.738264 0.744720 0.756632 0.766394 0.775274 0.788243 0.809805 0.821823 0.828108 0.838613 0.852803 0.854982 0.877105 0.899026 0.903658 0.909687 0.917787 0.919665 0.933594 0.947508 0.956090 0.970234 0.973652 1.000569 1.002604 1.018476 1.031857 1.033919 1.035602 1.051419 1.057106 1.079268 1.082517 1.093512 1.099619 1.108193 1.117595 1.131377 1.137156 1.143698 1.156334 1.164923 1.167640 1.173498 1.200736 1.218277 1.224912 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2.194243 1.902988 2.318997 1.750757 1.875672 2.240476 2.079834 2.183065 2.245599 2.149568 2.874728 2.081905 2.740109 2.459801 2.036153 2.884957 2.027976 1.943795 2.305948 2.437788 2.181558 2.251931 2.395056 2.636325 2.587692 2.570777 2.494754 2.461529 2.349842 2.612175 2.639543 2.694374 2.756971 2.771549 2.819094 2.755581 2.934820 2.895101 2.904807 2.968334 2.815035 2.884975 2.849521 2.737145 2.825179 2.863117 2.979737 2.809457 2.853904 2.637700 2.893587 2.832495 2.637361 2.647983 2.691146 2.780639 2.825438 2.717356 2.809834 2.801177 2.895977 2.669791 2.809425 2.610607 2.816460 2.759337 2.775082 2.896992 2.841538 2.865593 2.717282 2.864989 2.953438 2.793706 2.763517 2.835543 2.868428 2.935082 3.002473 3.971722 4.693181 5.427056 5.366679 5.458533 57.409490 57.407152 57.391718 57.412569 57.393059 57.393662 57.407676 57.406307 57.406227 57.408843 57.395983 57.401162 57.393334 57.388098 57.392135 57.391151 57.400956 57.382217 57.384094 80.067430 105.850519 105.842888 105.841685 105.840121 1.086641876905D+03 PT13455.500S 2017-11-12T19:57:16.000+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 38 39 40 41 42 43 44 45 46 47 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.434111 -0.287785 -0.260710 -0.291643 -0.069872 -0.127597 -0.624264 0.497841 -0.380267 -0.397828 -0.434158 0.492406 -0.343830 -0.570646 -0.573817 0.311331 0.247721 0.029842 -0.235129 -0.238083 -0.248191 -0.533825 -0.505522 -0.534473 0.255807 0.231085 0.214177 0.196512 0.200735 0.241881 0.251692 0.236026 0.265021 0.280332 0.229280 0.232082 0.233251 0.344802 0.229406 0.232338 0.239911 0.221360 0.250716 0.217418 0.272140 0.209727 0.226912 0.00000 -9.97234 -9.96841 -9.96635 -9.95655 -9.94343 -9.94207 -9.94106 -9.93429 -9.93164 -9.91865 -9.91414 -9.90566 -9.90536 -9.90488 -9.90435 -9.90404 -9.90381 -9.90334 -9.90168 -0.98076 -0.96529 -0.94895 -0.91466 -0.84464 -0.78107 -0.77517 -0.72238 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1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13236 0.85948 0.94790 0.90352 0.97982 1.11879 1.33658 0.21135 0.41492 0.53090 1.13232 0.85938 0.94208 0.90769 1.17513 1.30163 0.95562 0.38784 0.47094 0.15762 1.13231 0.85941 0.94229 0.90073 1.04726 1.28710 1.09925 0.23510 0.46403 0.31582 1.13231 0.85943 0.93972 0.91299 0.95952 1.14643 1.32489 0.17083 0.40218 0.44222 1.15975 0.83034 0.87343 0.79983 0.94166 0.86134 1.10783 0.04276 0.26029 0.25268 1.17440 0.81401 0.73855 0.56112 0.78852 0.87158 0.92455 0.03074 0.04942 0.17933 1.17426 0.81413 0.72144 0.71057 0.90428 0.86785 0.90370 0.21280 0.11123 0.18421 1.17442 0.81396 0.75637 0.39436 0.83652 0.87552 0.86363 -0.01743 -0.09873 -0.09817 1.17442 0.81417 0.74246 0.61241 0.84905 0.80781 0.92420 0.15286 0.10453 0.17035 1.17439 0.81404 0.75111 0.55385 0.84476 0.89331 0.87279 0.21285 0.19987 0.09258 1.17440 0.81402 0.75352 0.55170 0.83984 0.88016 0.88971 0.19943 0.06994 0.22054 1.17434 0.81389 0.75489 0.42883 0.89511 0.80176 0.91681 -0.12472 0.16429 -0.37407 1.17449 0.81389 0.77579 0.54145 0.90701 0.74093 0.91569 0.05267 0.19040 0.23023 1.17432 0.81398 0.74598 0.58817 0.89690 0.79924 0.93745 0.19957 0.24695 0.16848 1.17425 0.81396 0.73900 0.58875 0.89407 0.82230 0.93794 0.15687 0.26596 0.19025 1.17443 0.81386 0.76969 0.32526 0.90118 0.84795 0.79018 -0.02741 0.17946 -0.07190 1.17442 0.81390 0.76858 0.34008 0.92059 0.81850 0.80065 -0.06173 0.17992 -0.00951 1.17434 0.81395 0.75772 0.35545 0.78077 0.85416 0.92275 0.01023 0.18971 0.08730 1.17442 0.81415 0.75558 0.52083 0.83958 0.87709 0.88592 0.17161 0.02239 0.16682 1.17442 0.81415 0.75572 0.52310 0.83963 0.89355 0.86971 0.17293 0.15114 0.03762 1.17442 0.81418 0.75480 0.53582 0.83076 0.89114 0.88067 0.11250 0.12877 0.11965 1.17435 0.81430 0.74884 0.68818 0.92651 0.95638 0.74985 0.18749 0.18394 0.10156 1.17438 0.81432 0.75095 0.68074 0.69735 0.96965 0.95786 0.06668 0.19760 0.18819 1.17438 0.81430 0.74853 0.69041 0.79734 0.87377 0.95384 0.12121 0.15837 0.18920 0.51466 0.25981 0.51067 0.26610 0.51087 0.27927 0.51400 0.29787 0.51690 0.27488 0.51626 0.25090 0.51565 0.24290 0.51276 0.25778 0.51004 0.22983 0.50966 0.20349 0.51618 0.25992 0.51594 0.25640 0.51586 0.25583 0.48141 0.17451 0.51172 0.26251 0.51112 0.25763 0.51311 0.24510 0.51406 0.25803 0.51081 0.23686 0.51341 0.28209 0.50815 0.22298 0.51266 0.28195 0.51432 0.25524 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.435625 -0.290240 -0.283306 -0.290513 -0.129904 -0.132207 -0.604460 0.499550 -0.352257 -0.409552 -0.393261 0.548858 -0.342560 -0.571045 -0.583351 0.297289 0.254596 0.053618 -0.228377 -0.231975 -0.242699 -0.531407 -0.497705 -0.521355 0.225534 0.223228 0.209856 0.188125 0.208223 0.232841 0.241444 0.229462 0.260131 0.286850 0.223895 0.227664 0.228307 0.344078 0.225770 0.231252 0.241787 0.227907 0.252332 0.204501 0.268869 0.205398 0.230433 0.00000 -8.98607662e-01 -3.22592190e-01 3.23412348e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2840 -0.8199 0.8220 2.5622 -118.0665 -159.8680 -127.4614 -8.9416 -4.9084 0.0061 17.0654 -24.7360 7.6706 -8.9416 -4.9084 0.0061 -112.8646 -110.0214 42.3796 -32.2294 41.0683 -37.5211 -25.3382 -5.7460 -21.4209 -3.5833 -8699.2362 -2639.6302 -2039.2589 108.5094 128.1052 -270.4044 -588.6106 -14.7456 -491.7146 -2133.4462 -1737.5490 -750.4989 -98.2034 -53.8054 -61.1568 0 -1091.9837345 4.36E-9 1.76E-5 12.6877102,-18.390609,5.7028989,-6.6478501,-3.6492903,0.0045625 C01 [X(C19H23N1O4)] -0.8986077 -0.3225922 0.3234123 @ 0.000001926 0.000025246 0.000004094 0.000006952 0.000000112 -0.000007105 -0.000005072 -0.000045952 0.000039855 -0.000015943 -0.000035569 0.000072224 -0.000017973 -0.000016619 0.000014089 0.000064474 0.000001925 0.000006215 -0.000033247 0.000055494 -0.000029353 -0.000007485 -0.000039713 0.000051037 -0.000019097 -0.000008416 -0.000020692 0.000009975 0.000000999 -0.000008849 0.000006878 0.000009970 -0.000004616 -0.000020428 -0.000028250 -0.000039741 0.000008603 -0.000017647 0.000003238 0.000027329 0.000004236 0.000015311 0.000003070 -0.000001413 0.000020362 -0.000007534 0.000013595 0.000017908 -0.000042755 0.000025749 -0.000027094 0.000031358 0.000019761 -0.000042099 0.000003485 0.000000839 0.000003733 -0.000000826 0.000010913 -0.000001245 0.000001888 -0.000017993 0.000010459 -0.000002941 0.000007913 -0.000006295 0.000031365 0.000008673 -0.000013317 0.000007665 -0.000012444 -0.000018860 -0.000006379 0.000003587 -0.000003050 -0.000011377 0.000002873 -0.000003563 0.000013183 -0.000011789 -0.000004586 0.000005109 0.000013629 -0.000000323 0.000001725 -0.000003729 -0.000007914 -0.000009263 0.000004805 0.000001468 -0.000000514 0.000011343 0.000004681 0.000002221 0.000001851 -0.000004755 -0.000003736 -0.000005173 -0.000004090 -0.000001129 0.000004377 -0.000003827 -0.000002150 -0.000002713 0.000002155 -0.000001604 -0.000001367 0.000010125 0.000001308 -0.000007272 0.000011096 -0.000005695 -0.000003056 -0.000016640 0.000001199 0.000009337 -0.000000746 0.000001823 0.000005714 -0.000000219 -0.000001535 0.000008737 -0.000001691 0.000010931 0.000001938 0.000003337 0.000002807 -0.000008388 -0.000004010 -0.000018281 -0.000002149 -0.000009765 0.000000344 0.000003131 -0.000001307 -0.000005416 0.000009944 -0.000004721 -0.000005239 0.000002959 -0.000000919 306.2075999999998 AuxInfo=1/0/N:22,23,24,21,19,20,10,11,7,15,14,13,9,8,12,6,16,17,18,5,1,2,3,4/E:(1,2)(5,6)(7,8)(10,11)(17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.2/rA:47OOOON2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s6;s8;s8;;s5s12;s12;s12;s2s15;s3s14;s4s16s17;s10;s11;s19s20;s2;s3;s4;s6;s7;s7;s9;s9;s10;s11;s13;s14;s15;s19;s20;s21;s1;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000208998 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:22,23,24,21,19,20,10,11,7,15,14,13,9,8,12,6,16,17,18,5,1,2,3,4/E:(1,2)(5,6)(7,8)(10,11)(17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.2/rA:47OOOON2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s6;s8;s8;;s5s12;s12;s12;s2s15;s3s14;s4s16s17;s10;s11;s19s20;s2;s3;s4;s6;s7;s7;s9;s9;s10;s11;s13;s14;s15;s19;s20;s21;s1;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16002.inp" -scrdir="/scratch/" chk=000208998-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 000208998 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000163 0.000048 0.099878 0.025231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.531761e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1990.5437284996 286 668 286 88 88 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:22,23,24,21,19,20,10,11,7,15,14,13,9,8,12,6,16,17,18,5,1,2,3,4/E:(1,2)(5,6)(7,8)(10,11)(17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.2/rA:47OOOON2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s6;s8;s8;;s5s12;s12;s12;s2s15;s3s14;s4s16s17;s10;s11;s19s20;s2;s3;s4;s6;s7;s7;s9;s9;s10;s11;s13;s14;s15;s19;s20;s21;s1;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.938866 0.000000 8.076717 4.909445 0.000000 8.474273 2.780519 2.927247 0.000000 2.793991 5.273205 6.055841 6.544732 0.000000 2.484887 6.736889 7.238078 7.985743 1.481348 0.000000 3.851570 7.348661 7.926915 8.634311 2.498494 1.563277 0.000000 5.054886 7.581204 7.414072 8.446387 3.143120 2.573857 1.519555 0.000000 1.463138 7.216754 8.341260 8.802175 2.429571 1.545535 2.551074 3.913415 0.000000 5.723604 8.751042 7.906247 9.336186 4.164291 3.362892 2.553560 1.420147 4.646439 0.000000 5.882809 6.903380 6.758705 7.634175 3.459507 3.472282 2.557686 1.418581 4.856283 2.438470 0.000000 4.706304 3.757809 3.680855 4.250155 2.442933 3.793481 4.590825 4.562045 4.792846 5.437756 4.214894 0.000000 3.707634 4.998445 4.847517 5.723565 1.308633 2.403566 3.304236 3.389168 3.572789 4.205977 3.440170 1.474475 0.000000 5.839832 4.220470 2.364563 3.730609 3.696221 4.886033 5.638193 5.312703 5.994709 5.949420 4.851335 1.410227 2.487108 0.000000 4.942145 2.479466 4.239014 3.765222 2.914561 4.395016 5.124844 5.335857 5.096562 6.421739 4.878864 1.421378 2.520367 2.451130 0.000000 6.214956 1.405760 3.785661 2.487068 4.317146 5.796722 6.481237 6.581978 6.470899 7.644831 5.950064 2.442168 3.799581 2.817930 1.404581 0.000000 6.960308 3.705387 1.399203 2.437755 4.897722 6.194828 6.915531 6.586199 7.214277 7.273411 5.953506 2.458715 3.797037 1.416555 2.845836 2.460212 0.000000 7.138822 2.396848 2.514584 1.405256 5.162481 6.594132 7.292429 7.152708 7.435087 8.044280 6.446036 2.849820 4.324060 2.459029 2.474878 1.436491 1.424796 0.000000 6.979451 9.261533 7.808472 9.487840 5.174307 4.613598 3.856097 2.464522 5.988984 1.412722 2.821007 5.939242 4.920264 6.161521 7.019257 8.099828 7.389885 8.288829 0.000000 7.111268 7.535708 6.640582 7.814411 4.624960 4.694434 3.859281 2.463790 6.154040 2.820432 1.413583 4.841744 4.282504 5.106181 5.638723 6.520267 6.091567 6.744585 2.443934 0.000000 7.595924 8.712162 7.193922 8.772879 5.370800 5.167784 4.371200 2.852033 6.639629 2.450181 2.450296 5.677617 4.956577 5.771725 6.676613 7.593533 6.834677 7.687580 1.414989 1.413749 0.000000 6.538398 1.466371 6.207215 4.240975 5.120464 6.483710 7.003571 7.466073 6.734204 8.751406 6.880924 4.281469 5.215018 5.112941 2.862524 2.451884 4.908535 3.738687 9.426238 7.716934 8.965077 0.000000 9.178046 5.314986 1.473614 2.815179 7.333021 8.569463 9.326402 8.870009 9.575811 9.376454 8.196441 4.921081 6.174345 3.704640 5.230727 4.466160 2.501228 3.051520 9.267892 8.068525 8.629257 6.734710 0.000000 8.888982 2.917440 4.067910 1.480108 7.317703 8.781849 9.562607 9.552981 9.396364 10.492206 8.833201 5.175496 6.626294 4.817998 4.473104 3.126302 3.598095 2.468453 10.756231 9.141056 10.120966 4.282720 3.603466 0.000000 2.805372 7.348093 7.145094 8.276306 2.157052 1.113996 2.190377 2.740471 2.182794 3.059412 3.784145 4.030491 2.565872 4.876124 4.909320 6.270893 6.260269 6.872922 4.233005 4.784444 4.973651 7.267633 8.490890 9.113107 0.000000 4.112709 6.899142 8.109803 8.449317 2.642130 2.172110 1.106151 2.172550 2.824510 3.435767 2.695055 4.665900 3.604680 5.840299 4.902267 6.206070 6.993385 7.163951 4.615825 4.093780 4.882189 6.387484 9.466105 9.330049 3.085143 0.000000 4.070987 8.377862 8.952205 9.720329 3.418172 2.168293 1.107972 2.169043 2.656727 2.728202 3.400820 5.628736 4.278849 6.659247 6.165965 7.539124 7.967688 8.368069 4.112266 4.587717 4.875770 7.955991 10.356041 10.620084 2.568362 1.784865 0.000000 2.129355 7.015707 8.749651 8.882829 2.743991 2.177492 2.696907 4.177138 1.111958 5.125301 4.954232 5.089841 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8.149740 9.144047 1.096113 3.438548 2.180337 10.454680 9.877288 11.606546 4.857626 5.570093 4.820836 7.271328 6.642214 2.503040 5.013595 4.967092 6.267779 8.122859 0.000000 7.855247 7.299952 6.417713 7.425293 5.215146 5.518186 4.733355 3.452545 6.958972 3.916224 2.177062 5.029403 4.778461 5.166435 5.687048 6.366583 5.933239 6.499095 3.438828 1.095809 2.179547 7.557584 7.776224 8.800137 5.692205 4.788811 5.531190 7.055599 7.509792 5.013894 2.503685 4.632969 5.068985 5.933135 4.346870 0.000000 8.624487 9.344495 7.406660 9.135927 6.361159 6.225040 5.466970 3.947835 7.711547 3.443962 3.444402 6.400000 5.824712 6.293290 7.423004 8.216380 7.234223 8.154052 2.182557 2.181888 1.095803 9.704199 8.785797 10.539042 5.973833 5.958668 5.951812 8.082292 7.975233 4.347879 4.348189 5.206314 5.758624 7.740547 2.514220 2.514411 0.000000 0.994780 5.967190 7.283328 7.520761 2.303411 2.561884 3.977565 5.063846 1.983270 5.872575 5.672939 3.910554 3.128538 5.082455 4.024478 5.256678 6.114874 6.205055 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6.314185 6.094400 3.935467 3.328840 5.732927 4.443099 10.451591 8.654971 9.939314 1.099921 7.314075 4.439027 8.344673 7.326253 8.936083 7.232564 8.795090 10.414200 6.883444 7.362048 7.182550 3.665083 11.491666 8.422381 10.650557 6.586645 1.806189 1.806386 0.000000 9.828820 6.403777 2.045524 3.897248 8.014771 9.154857 9.901821 9.340119 10.219609 9.699349 8.700542 5.664467 6.790609 4.339317 6.152029 5.499476 3.338910 4.099978 9.469784 8.440719 8.844833 7.812303 1.101438 4.644072 8.959784 10.134418 10.899390 10.686071 11.051581 10.362591 8.629959 6.687722 4.296976 7.241322 9.975691 8.162026 8.894746 9.044939 8.142537 8.147665 8.410867 0.000000 9.793465 5.131104 2.134703 2.397113 7.810298 9.111530 9.761511 9.286106 10.124813 9.883581 8.475810 5.367588 6.711016 4.264426 5.465106 4.500717 2.921677 3.077231 9.746722 8.311718 8.981655 6.583582 1.100632 3.215006 9.137288 9.794833 10.826585 10.409407 11.064450 10.641320 8.188546 6.877097 4.631877 6.519736 10.411475 7.886897 9.103722 8.916798 7.086340 6.941807 7.038718 1.814074 0.000000 8.916087 5.133733 2.137333 2.832352 7.348760 8.612670 9.519074 9.225866 9.472235 9.776421 8.662310 4.995582 6.262582 3.921310 5.181787 4.375536 2.753253 3.067828 9.803933 8.690180 9.277713 6.537559 1.107089 3.197066 8.546843 9.649841 10.528629 9.863951 10.375588 10.383813 8.429566 6.406820 4.244825 6.218929 10.426045 8.482087 9.528427 8.056912 6.766194 7.057410 7.083542 1.805965 1.803877 0.000000 8.571066 2.240610 4.850733 2.133211 7.113763 8.589399 9.350004 9.481858 9.073419 10.526677 8.786047 5.208085 6.605926 5.147826 4.244097 2.903576 4.112356 2.782452 10.906401 9.233375 10.304509 3.430617 4.597199 1.101243 9.038978 9.012664 10.388382 8.998358 10.153648 11.189512 8.074745 7.368337 6.139732 4.804854 11.812696 8.916658 10.806464 7.576541 3.899030 4.279190 3.444211 5.666685 4.239479 4.180973 0.000000 8.679212 3.506478 3.997811 2.134666 7.353901 8.778185 9.709823 9.748800 9.332379 10.611159 9.159719 5.226110 6.622348 4.792267 4.674596 3.486907 3.632627 2.771983 10.909130 9.499657 10.384542 4.816869 3.408816 1.108054 9.014835 9.573306 10.734096 9.468952 10.353387 11.214028 8.630119 7.180696 5.594887 5.456784 11.706013 9.259908 10.821385 7.711972 5.049307 5.630770 5.064984 4.377013 3.308352 2.691904 1.812089 0.000000 9.982996 3.780006 4.588522 2.059830 8.341458 9.806799 10.526593 10.441814 10.462169 11.367056 9.638452 6.149545 7.616508 5.685700 5.477049 4.100989 4.370288 3.341156 11.546454 9.844943 10.824403 5.096122 3.860580 1.100709 10.132470 10.274716 11.598943 10.482248 11.520498 12.092502 9.022661 8.202314 6.514674 6.234545 12.386200 9.411002 11.164183 8.999449 5.659243 5.799387 5.088975 4.796302 3.220906 3.557510 1.810964 1.809311 0.000000 C19H23NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:22,23,24,21,19,20,10,11,7,15,14,13,9,8,12,6,16,17,18,5,1,2,3,4/E:(1,2)(5,6)(7,8)(10,11)(17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.2/rA:47OOOON2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s6;s8;s8;;s5s12;s12;s12;s2s15;s3s14;s4s16s17;s10;s11;s19s20;s2;s3;s4;s6;s7;s7;s9;s9;s10;s11;s13;s14;s15;s19;s20;s21;s1;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3103354 0.1234474 0.1026580 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= 18145 NPrTT= 92379 LenC2= 15123 LenP2D= 46169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.42D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 274 275 275 275 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1091.66050228469 -1091.74841780945 -0.087915524751 -1091.93521405388 -0.186796244431 -1091.94757717194 -0.012363118066 -1091.97961125917 -0.032034087228 -1091.98331847876 -0.003707219587 -1091.98353424899 -0.000215770237 -1091.98361289932 -0.000078650322 -1091.98361905968 -0.000006160360 -1091.98371226195 -0.000093202271 -1091.98371256534 -0.000000303387 -1091.98371265464 -0.000000089307 -1091.98371278899 -0.000000134347 -1091.98371280421 -0.000000015222 -1091.98371280521 -0.000000000996 -1091.98371280522 -0.000000000011 -1091.98371280524 -0.000000000020 -1091.98371281 17 1.086642064379e+03 -6.528647788525e+03 2.359478282841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 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= 41041 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036007. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 6.56D+02 1.51D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.94D+02 2.72D+00. 141 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 7.11D-01 5.99D-02. 141 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 2.23D-04 1.11D-03. 94 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.71D-08 1.83D-05. 5 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 2.80D-12 1.07D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.30D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 666 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.952 19.837 247.044 -26.263 21.286 168.256 529.219 63.736 472.431 -81.870 62.254 309.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5331.200S 2017-11-12T20:19:49.000+01:00 -18.80109 -18.78655 -18.78654 -18.74373 -13.99547 -9.97236 -9.96842 -9.96635 -9.95655 -9.94344 -9.94208 -9.94106 -9.93430 -9.93164 -9.91866 -9.91413 -9.90565 -9.90535 -9.90488 -9.90434 -9.90403 -9.90380 -9.90336 -9.90166 -0.98076 -0.96530 -0.94896 -0.91467 -0.84464 -0.78107 -0.77516 -0.72238 -0.69807 -0.69216 -0.67196 -0.66968 -0.65258 -0.63518 -0.61912 -0.60532 -0.57783 -0.54623 -0.54421 -0.53692 -0.52103 -0.50256 -0.48074 -0.46581 -0.46127 -0.45553 -0.44747 -0.43666 -0.42289 -0.42216 -0.41033 -0.40620 -0.40474 -0.40081 -0.39562 -0.39432 -0.39324 -0.38487 -0.37551 -0.37099 -0.36575 -0.36103 -0.35098 -0.34773 -0.33694 -0.32965 -0.32515 -0.31641 -0.30892 -0.30442 -0.29937 -0.29478 -0.29444 -0.28401 -0.27563 -0.26490 -0.24366 -0.23256 -0.22419 -0.21946 -0.21268 -0.20012 -0.19412 -0.18797 -0.07947 -0.03731 -0.03517 -0.02719 0.00728 0.01571 0.04616 0.05806 0.06741 0.08436 0.08728 0.09137 0.09395 0.09804 0.10211 0.11116 0.11188 0.11775 0.12983 0.13252 0.13456 0.13784 0.14147 0.14381 0.15256 0.15647 0.15896 0.16149 0.16429 0.16579 0.16850 0.17100 0.18112 0.18548 0.18778 0.19053 0.19950 0.20327 0.20845 0.20920 0.21638 0.21776 0.23222 0.23417 0.23871 0.24748 0.24965 0.25283 0.25726 0.26752 0.27367 0.27492 0.28176 0.28701 0.29042 0.29487 0.29930 0.30249 0.30828 0.31021 0.31448 0.32183 0.32534 0.33489 0.34089 0.34192 0.34663 0.35440 0.35901 0.36664 0.36949 0.37320 0.37547 0.37686 0.38516 0.38832 0.39212 0.39865 0.40531 0.41134 0.41453 0.42119 0.42881 0.43263 0.43620 0.44166 0.45248 0.45452 0.45699 0.46787 0.48530 0.49044 0.49679 0.51572 0.52410 0.54949 0.55697 0.56678 0.57525 0.58720 0.60054 0.60513 0.61700 0.62104 0.62850 0.63806 0.64583 0.65906 0.67127 0.68075 0.68863 0.70164 0.72769 0.73825 0.74472 0.75663 0.76638 0.77528 0.78824 0.80980 0.82180 0.82808 0.83862 0.85280 0.85496 0.87710 0.89902 0.90366 0.90969 0.91780 0.91966 0.93360 0.94750 0.95608 0.97024 0.97366 1.00057 1.00260 1.01847 1.03186 1.03391 1.03560 1.05141 1.05709 1.07925 1.08252 1.09349 1.09962 1.10819 1.11759 1.13134 1.13715 1.14365 1.15634 1.16492 1.16764 1.17347 1.20076 1.21831 1.22494 1.24435 1.26143 1.27360 1.29798 1.33957 1.37776 1.41340 1.43382 1.50009 1.55685 1.68479 1.72906 1.75565 1.81361 22.28351 22.33141 22.50310 22.50822 22.51374 22.52936 22.53996 22.55568 22.56197 22.58343 22.61817 22.63149 22.65563 22.67788 22.68123 22.68515 22.72573 22.77978 22.79454 31.55838 41.50787 41.54027 41.55265 41.57524 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.435626 -0.290202 -0.283281 -0.290494 -0.129817 -0.132054 -0.604571 0.499735 -0.352262 -0.409486 -0.393351 0.549248 -0.342783 -0.571087 -0.583229 0.296996 0.254583 0.053486 -0.228491 -0.231944 -0.242637 -0.531412 -0.497700 -0.521396 0.225521 0.223223 0.209850 0.188114 0.208240 0.232818 0.241428 0.229360 0.260188 0.286818 0.223948 0.227627 0.228257 0.344084 0.225764 0.231254 0.241807 0.227900 0.252333 0.204508 0.268881 0.205398 0.230452 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C C C C C C C C C C C C C C -0.091541 -0.290202 -0.283281 -0.290494 -0.129817 0.093467 -0.171498 0.499735 0.044092 -0.176668 -0.151924 0.549248 -0.113423 -0.310899 -0.296411 0.296996 0.254583 0.053486 -0.004543 -0.004317 -0.014380 0.167414 0.187041 0.183336 0.00000 -9.10580775e-01 1.50463203e-02 4.32472665e-01 3.12951838e+02 1.98373383e+01 2.47044224e+02 -2.62631106e+01 2.12859325e+01 1.68255770e+02 -12.6369 -2.5973 -0.0009 -0.0007 -0.0004 3.8260 10.2018 17.6471 21.1769 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.0227 17.4524 20.9043 44.6167 49.5923 53.9509 62.9704 80.0956 91.5596 97.6167 116.1293 125.6407 147.3242 149.0536 185.8727 192.9198 204.4263 222.8945 231.2045 252.0770 264.8914 279.0490 292.5561 306.8426 319.4633 332.5836 360.9457 382.6644 402.2435 438.1272 448.7607 462.5452 486.6912 499.4162 529.5665 550.5173 582.1266 586.4623 617.3447 625.7790 641.3516 653.8009 703.0501 732.2994 757.1008 763.1448 807.8480 852.5842 855.5457 867.2545 869.4792 875.5235 894.8987 917.7622 945.2631 946.8366 970.2008 975.2297 986.1181 990.4726 994.8656 1022.8039 1026.3166 1030.3459 1038.4672 1071.9074 1079.7837 1088.4877 1108.3132 1108.7998 1113.3582 1134.4051 1152.1944 1158.2744 1160.1172 1168.1833 1172.5731 1187.4439 1200.4694 1205.3528 1217.0061 1221.3124 1248.2041 1300.9100 1312.2849 1321.9447 1325.4636 1331.6529 1369.4540 1378.4785 1382.6921 1398.1616 1407.7744 1418.1232 1439.8858 1441.9427 1444.6358 1453.1143 1454.0122 1457.9238 1464.3027 1467.1160 1468.9340 1471.5025 1481.1736 1483.1571 1483.8649 1573.2776 1591.6758 1603.7008 1612.6357 1617.1834 2925.6033 2953.0916 2956.8237 2967.3960 2969.6996 2976.9259 2988.8834 3051.2174 3058.7545 3076.7585 3083.8278 3088.1090 3113.2125 3122.5384 3125.5279 3126.2976 3128.8242 3133.7950 3145.6068 3154.3238 3163.2835 3171.7651 3500.7505 4.5172 5.4991 4.1580 3.8646 3.7215 4.5306 4.2438 4.2259 1.5948 3.5958 2.8905 3.8409 1.6730 4.5962 1.9457 2.0485 1.5707 3.1314 4.0404 2.9366 2.2784 2.9602 4.1227 5.1628 3.6728 3.7693 2.7509 3.8706 2.8121 5.3181 3.8103 4.7880 1.1536 3.5986 4.9409 4.2705 4.6454 3.7839 6.2790 4.6558 4.1897 4.2879 1.8017 4.1046 2.8235 2.3990 4.1730 1.3627 2.5288 2.9135 1.9699 1.5153 1.6048 1.4743 6.2083 9.0272 1.9582 1.4097 4.2481 5.6203 1.3325 3.6636 2.4038 2.1420 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